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 2vlw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTcVKSNSIW FPTSEDcPDG QNLcFKRWQY ISPRMYDFTR GcAATcPKAE DATA SEQUENCE XRDVINccGT DKcNK 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.848 176.870 -0.037 0.000 1.165 1 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 T N 2.557 117.084 114.554 -0.045 0.000 2.856 2 T HA 0.870 5.204 4.350 -0.025 0.000 0.283 2 T C -0.563 174.092 174.700 -0.075 0.000 1.008 2 T CA -0.308 61.753 62.100 -0.065 0.000 0.997 2 T CB 1.127 69.954 68.868 -0.068 0.000 0.992 2 T HN 0.765 nan 8.240 nan 0.000 0.454 3 c N 2.626 121.163 118.600 -0.104 0.000 2.719 3 c HA 0.733 5.288 4.570 -0.025 0.000 0.327 3 c C 0.259 174.252 174.090 -0.162 0.000 1.238 3 c CA -0.870 55.382 56.329 -0.129 0.000 1.727 3 c CB 1.639 44.055 42.510 -0.155 0.000 2.256 3 c HN 0.887 nan 8.230 nan 0.000 0.489 4 V N 2.389 122.202 119.914 -0.169 0.000 2.740 4 V HA 0.284 4.389 4.120 -0.025 0.000 0.303 4 V C 0.046 175.976 176.094 -0.273 0.000 1.054 4 V CA 0.386 62.574 62.300 -0.187 0.000 1.106 4 V CB 0.846 32.579 31.823 -0.149 0.000 0.957 4 V HN 0.819 nan 8.190 nan 0.000 0.486 5 K N 3.607 123.851 120.400 -0.260 0.000 2.426 5 K HA 0.672 4.977 4.320 -0.025 0.000 0.254 5 K C -0.816 175.663 176.600 -0.202 0.000 0.936 5 K CA -0.197 55.918 56.287 -0.286 0.000 0.801 5 K CB 1.902 34.199 32.500 -0.338 0.000 1.139 5 K HN 0.902 nan 8.250 nan 0.000 0.424 6 S N 3.183 118.754 115.700 -0.214 0.000 2.562 6 S HA 0.733 5.188 4.470 -0.025 0.000 0.274 6 S C -1.050 173.471 174.600 -0.131 0.000 1.160 6 S CA -0.855 57.270 58.200 -0.125 0.000 0.933 6 S CB 0.933 64.010 63.200 -0.204 0.000 1.100 6 S HN 0.856 nan 8.310 nan 0.000 0.468 7 N N 0.664 119.361 118.700 -0.006 0.000 3.575 7 N HA 0.319 5.044 4.740 -0.025 0.000 0.343 7 N C 0.786 176.296 175.510 0.001 0.000 1.574 7 N CA -0.055 52.990 53.050 -0.009 0.000 0.832 7 N CB -0.097 38.421 38.487 0.051 0.000 2.151 7 N HN 0.782 nan 8.380 nan 0.000 0.552 8 S N -0.753 114.948 115.700 0.001 0.000 2.474 8 S HA -0.073 4.381 4.470 -0.025 0.000 0.235 8 S C 1.589 176.162 174.600 -0.045 0.000 0.997 8 S CA 1.224 59.411 58.200 -0.021 0.000 0.949 8 S CB -0.960 62.231 63.200 -0.015 0.000 0.766 8 S HN 0.632 nan 8.310 nan 0.000 0.517 9 I N -4.860 115.671 120.570 -0.065 0.000 4.139 9 I HA 0.544 4.699 4.170 -0.025 0.000 0.320 9 I C -0.099 175.815 176.117 -0.339 0.000 1.290 9 I CA -0.849 60.316 61.300 -0.224 0.000 1.253 9 I CB 0.106 37.909 38.000 -0.328 0.000 1.122 9 I HN 0.117 nan 8.210 nan 0.000 0.421 10 W N 1.139 122.456 121.300 0.027 0.000 2.471 10 W HA 0.529 5.173 4.660 -0.027 0.000 0.318 10 W C -0.416 176.140 176.519 0.062 0.000 1.034 10 W CA -0.888 56.492 57.345 0.059 0.000 1.224 10 W CB 1.095 30.560 29.460 0.008 0.000 1.335 10 W HN -0.222 nan 8.180 nan 0.000 0.452 11 F N 4.467 124.554 119.950 0.228 0.000 2.545 11 F HA 0.123 4.635 4.527 -0.024 0.000 0.348 11 F C -1.277 174.613 175.800 0.151 0.000 1.163 11 F CA -1.334 56.755 58.000 0.150 0.000 1.331 11 F CB -0.047 39.028 39.000 0.125 0.000 1.138 11 F HN 0.044 nan 8.300 nan 0.000 0.602 12 P HA 0.032 nan 4.420 nan 0.000 0.261 12 P C -0.292 177.066 177.300 0.097 0.000 1.173 12 P CA 0.525 63.676 63.100 0.085 0.000 0.760 12 P CB 0.674 32.413 31.700 0.065 0.000 0.783 13 T N 0.814 115.357 114.554 -0.018 0.000 2.647 13 T HA 0.599 4.934 4.350 -0.025 0.000 0.302 13 T C -1.363 173.240 174.700 -0.161 0.000 1.389 13 T CA -0.327 61.724 62.100 -0.083 0.000 1.037 13 T CB 0.443 69.223 68.868 -0.146 0.000 1.755 13 T HN 0.316 nan 8.240 nan 0.000 0.467 14 S N 0.238 115.816 115.700 -0.204 0.000 2.568 14 S HA 0.789 5.244 4.470 -0.025 0.000 0.293 14 S C -1.203 173.240 174.600 -0.262 0.000 1.089 14 S CA -0.639 57.441 58.200 -0.201 0.000 0.945 14 S CB 2.027 65.148 63.200 -0.132 0.000 1.077 14 S HN 0.860 nan 8.310 nan 0.000 0.485 15 E N 0.615 120.679 120.200 -0.227 0.000 2.256 15 E HA 0.284 4.618 4.350 -0.025 0.000 0.268 15 E C -1.590 174.925 176.600 -0.142 0.000 0.877 15 E CA -0.648 55.620 56.400 -0.221 0.000 0.757 15 E CB 1.230 30.789 29.700 -0.236 0.000 1.183 15 E HN 0.664 nan 8.360 nan 0.000 0.418 16 D N 3.384 123.715 120.400 -0.115 0.000 2.339 16 D HA 0.112 4.737 4.640 -0.025 0.000 0.256 16 D C -0.164 176.099 176.300 -0.063 0.000 1.214 16 D CA -0.089 53.866 54.000 -0.076 0.000 0.877 16 D CB 0.544 41.308 40.800 -0.060 0.000 1.111 16 D HN 0.355 nan 8.370 nan 0.000 0.478 17 c N 4.291 122.861 118.600 -0.050 0.000 2.662 17 c HA 0.182 4.737 4.570 -0.025 0.000 0.420 17 c C -1.552 172.527 174.090 -0.018 0.000 1.314 17 c CA -1.128 55.182 56.329 -0.032 0.000 1.963 17 c CB -0.470 42.028 42.510 -0.020 0.000 2.686 17 c HN 0.495 nan 8.230 nan 0.000 0.609 18 P HA 0.090 nan 4.420 nan 0.000 0.270 18 P C -0.436 176.864 177.300 0.001 0.000 1.223 18 P CA -0.009 63.090 63.100 -0.001 0.000 0.785 18 P CB 0.336 32.041 31.700 0.007 0.000 0.923 19 D N 0.834 121.235 120.400 0.001 0.000 2.586 19 D HA 0.159 4.783 4.640 -0.025 0.000 0.234 19 D C 1.606 177.908 176.300 0.005 0.000 1.132 19 D CA 1.974 55.975 54.000 0.002 0.000 0.860 19 D CB -0.060 40.741 40.800 0.002 0.000 1.159 19 D HN 0.704 nan 8.370 nan 0.000 0.490 20 G N 2.820 111.622 108.800 0.005 0.000 2.195 20 G HA2 -0.305 3.639 3.960 -0.025 0.000 0.246 20 G HA3 -0.305 3.639 3.960 -0.025 0.000 0.246 20 G C 0.260 175.166 174.900 0.010 0.000 0.984 20 G CA -0.170 44.934 45.100 0.007 0.000 0.633 20 G HN 0.551 nan 8.290 nan 0.000 0.525 21 Q N 0.159 119.966 119.800 0.012 0.000 2.466 21 Q HA 0.520 4.844 4.340 -0.025 0.000 0.242 21 Q C 0.071 176.082 176.000 0.018 0.000 1.046 21 Q CA -0.261 55.554 55.803 0.021 0.000 0.841 21 Q CB 0.323 29.078 28.738 0.028 0.000 1.193 21 Q HN 0.475 nan 8.270 nan 0.000 0.508 22 N N 1.883 120.595 118.700 0.020 0.000 2.282 22 N HA 0.229 4.954 4.740 -0.025 0.000 0.240 22 N C -1.025 174.498 175.510 0.022 0.000 1.182 22 N CA 0.022 53.081 53.050 0.015 0.000 0.874 22 N CB 0.809 39.302 38.487 0.010 0.000 1.126 22 N HN 0.267 nan 8.380 nan 0.000 0.516 23 L N 0.147 121.393 121.223 0.038 0.000 2.354 23 L HA 0.594 4.918 4.340 -0.025 0.000 0.269 23 L C -0.666 176.243 176.870 0.065 0.000 1.005 23 L CA -1.021 53.851 54.840 0.053 0.000 0.819 23 L CB 2.090 44.192 42.059 0.072 0.000 1.311 23 L HN 0.043 nan 8.230 nan 0.000 0.423 24 c N 2.115 120.741 118.600 0.044 0.000 2.355 24 c HA 0.673 5.228 4.570 -0.025 0.000 0.332 24 c C -0.175 173.950 174.090 0.059 0.000 1.255 24 c CA -0.815 55.512 56.329 -0.004 0.000 1.792 24 c CB 0.229 42.704 42.510 -0.058 0.000 2.300 24 c HN 0.573 nan 8.230 nan 0.000 0.515 25 F N 0.646 120.563 119.950 -0.055 0.000 2.561 25 F HA 0.818 5.331 4.527 -0.024 0.000 0.321 25 F C -0.576 175.155 175.800 -0.114 0.000 1.065 25 F CA -1.080 56.885 58.000 -0.059 0.000 0.934 25 F CB 1.006 39.971 39.000 -0.057 0.000 1.215 25 F HN 0.363 nan 8.300 nan 0.000 0.471 26 K N 2.756 123.214 120.400 0.097 0.000 2.324 26 K HA 0.566 4.871 4.320 -0.025 0.000 0.253 26 K C -1.201 175.361 176.600 -0.063 0.000 0.932 26 K CA -0.988 55.226 56.287 -0.123 0.000 0.799 26 K CB 2.649 35.069 32.500 -0.132 0.000 1.154 26 K HN 0.783 nan 8.250 nan 0.000 0.425 27 R N 2.913 123.268 120.500 -0.241 0.000 2.604 27 R HA 0.370 4.695 4.340 -0.025 0.000 0.281 27 R C -1.612 174.602 176.300 -0.144 0.000 1.020 27 R CA -0.587 55.484 56.100 -0.048 0.000 0.899 27 R CB 1.363 31.738 30.300 0.124 0.000 1.205 27 R HN 0.635 nan 8.270 nan 0.000 0.450 28 W N 3.652 125.105 121.300 0.255 0.000 2.656 28 W HA 0.388 5.032 4.660 -0.026 0.000 0.327 28 W C -0.660 175.975 176.519 0.193 0.000 1.041 28 W CA -0.741 56.750 57.345 0.243 0.000 1.229 28 W CB 2.254 31.754 29.460 0.067 0.000 1.397 28 W HN 0.439 nan 8.180 nan 0.000 0.479 29 Q N 2.059 122.109 119.800 0.418 0.000 2.331 29 Q HA 0.213 4.537 4.340 -0.025 0.000 0.267 29 Q C -1.040 175.172 176.000 0.353 0.000 1.006 29 Q CA -0.997 54.995 55.803 0.314 0.000 0.818 29 Q CB 3.029 31.894 28.738 0.212 0.000 1.276 29 Q HN 0.383 nan 8.270 nan 0.000 0.450 30 Y N 2.905 123.317 120.300 0.187 0.000 2.377 30 Y HA 0.116 4.666 4.550 0.000 0.000 0.330 30 Y C 0.157 176.135 175.900 0.130 0.000 1.108 30 Y CA 0.541 58.742 58.100 0.168 0.000 1.308 30 Y CB 0.455 38.980 38.460 0.109 0.000 1.216 30 Y HN 0.703 nan 8.280 nan 0.000 0.518 31 I N 2.939 123.348 120.570 -0.267 0.000 3.194 31 I HA 0.058 4.212 4.170 -0.025 0.000 0.271 31 I C 0.288 176.144 176.117 -0.434 0.000 1.150 31 I CA 0.591 61.763 61.300 -0.214 0.000 1.440 31 I CB 0.200 38.124 38.000 -0.127 0.000 1.276 31 I HN 0.640 nan 8.210 nan 0.000 0.457 32 S N -1.331 113.897 115.700 -0.787 0.000 2.643 32 S HA 0.383 4.838 4.470 -0.025 0.000 0.270 32 S C -2.434 171.808 174.600 -0.597 0.000 1.166 32 S CA -0.974 56.894 58.200 -0.553 0.000 0.815 32 S CB 1.161 64.242 63.200 -0.199 0.000 1.139 32 S HN -0.279 nan 8.310 nan 0.000 0.472 33 P HA -0.029 nan 4.420 nan 0.000 0.217 33 P C 0.647 177.963 177.300 0.026 0.000 1.148 33 P CA 1.295 64.441 63.100 0.076 0.000 0.834 33 P CB 0.016 31.774 31.700 0.097 0.000 0.783 34 R N -2.326 118.154 120.500 -0.033 0.000 2.577 34 R HA 0.406 4.731 4.340 -0.025 0.000 0.344 34 R C 0.354 176.632 176.300 -0.037 0.000 1.037 34 R CA -0.143 55.956 56.100 -0.002 0.000 1.102 34 R CB 0.282 30.581 30.300 -0.003 0.000 1.313 34 R HN 0.234 nan 8.270 nan 0.000 0.561 35 M N 0.975 120.514 119.600 -0.102 0.000 2.446 35 M HA 0.364 4.829 4.480 -0.025 0.000 0.294 35 M C -1.857 174.380 176.300 -0.105 0.000 1.158 35 M CA -1.016 54.185 55.300 -0.165 0.000 0.899 35 M CB 1.949 34.447 32.600 -0.170 0.000 1.687 35 M HN 0.046 nan 8.290 nan 0.000 0.455 36 Y N -0.089 120.200 120.300 -0.019 0.000 2.597 36 Y HA 0.676 5.211 4.550 -0.025 0.000 0.340 36 Y C -1.755 174.216 175.900 0.120 0.000 1.097 36 Y CA -1.350 56.789 58.100 0.065 0.000 1.037 36 Y CB 0.947 39.510 38.460 0.170 0.000 1.305 36 Y HN 0.457 nan 8.280 nan 0.000 0.463 37 D N 2.151 122.733 120.400 0.303 0.000 2.280 37 D HA 0.231 4.856 4.640 -0.025 0.000 0.236 37 D C -1.552 175.013 176.300 0.442 0.000 1.082 37 D CA 0.018 54.165 54.000 0.244 0.000 0.834 37 D CB 1.511 42.402 40.800 0.152 0.000 1.100 37 D HN 0.483 nan 8.370 nan 0.000 0.486 38 F N 2.866 122.945 119.950 0.216 0.000 2.415 38 F HA 0.413 4.924 4.527 -0.027 0.000 0.348 38 F C -0.078 175.675 175.800 -0.079 0.000 1.119 38 F CA -0.666 57.342 58.000 0.014 0.000 1.069 38 F CB 0.904 39.981 39.000 0.128 0.000 1.124 38 F HN 0.149 nan 8.300 nan 0.000 0.472 39 T N 4.107 118.346 114.554 -0.525 0.000 2.906 39 T HA 0.757 5.092 4.350 -0.025 0.000 0.295 39 T C -0.776 173.503 174.700 -0.701 0.000 1.061 39 T CA -1.092 60.714 62.100 -0.491 0.000 1.000 39 T CB 2.196 71.032 68.868 -0.054 0.000 1.103 39 T HN 0.736 nan 8.240 nan 0.000 0.486 40 R N -0.152 119.913 120.500 -0.726 0.000 2.725 40 R HA 0.813 5.138 4.340 -0.025 0.000 0.277 40 R C -0.167 175.501 176.300 -1.053 0.000 0.987 40 R CA -0.755 54.770 56.100 -0.959 0.000 0.901 40 R CB 2.425 32.308 30.300 -0.696 0.000 1.207 40 R HN 1.169 nan 8.270 nan 0.000 0.463 41 G N 0.495 108.375 108.800 -1.533 0.000 2.392 41 G HA2 0.245 4.190 3.960 -0.025 0.000 0.260 41 G HA3 0.245 4.190 3.960 -0.025 0.000 0.260 41 G C -1.412 173.190 174.900 -0.498 0.000 1.226 41 G CA -0.549 44.076 45.100 -0.792 0.000 0.913 41 G HN 0.612 nan 8.290 nan 0.000 0.483 42 c N 0.253 118.823 118.600 -0.049 0.000 2.365 42 c HA 1.005 5.560 4.570 -0.025 0.000 0.349 42 c C 0.732 174.987 174.090 0.275 0.000 1.191 42 c CA 0.620 57.000 56.329 0.086 0.000 2.114 42 c CB 0.517 43.040 42.510 0.022 0.000 2.367 42 c HN 1.442 nan 8.230 nan 0.000 0.530 43 A N 0.634 123.573 122.820 0.198 0.000 2.612 43 A HA 0.764 5.069 4.320 -0.025 0.000 0.293 43 A C 0.128 177.749 177.584 0.061 0.000 1.075 43 A CA 0.266 52.377 52.037 0.124 0.000 0.680 43 A CB 0.436 19.495 19.000 0.099 0.000 1.279 43 A HN 1.217 nan 8.150 nan 0.000 0.411 44 A N -0.083 122.753 122.820 0.026 0.000 1.943 44 A HA 0.495 4.800 4.320 -0.025 0.000 0.213 44 A C 1.152 178.742 177.584 0.010 0.000 1.181 44 A CA 1.975 54.021 52.037 0.016 0.000 0.653 44 A CB -0.176 18.828 19.000 0.007 0.000 0.833 44 A HN 1.571 nan 8.150 nan 0.000 0.451 45 T N -2.192 112.360 114.554 -0.002 0.000 2.903 45 T HA 0.414 4.749 4.350 -0.025 0.000 0.299 45 T C -1.487 173.202 174.700 -0.018 0.000 1.093 45 T CA -0.395 61.702 62.100 -0.007 0.000 1.002 45 T CB 1.488 70.349 68.868 -0.013 0.000 1.127 45 T HN 0.172 nan 8.240 nan 0.000 0.488 46 c N 5.890 124.486 118.600 -0.006 0.000 2.264 46 c HA 0.705 5.260 4.570 -0.025 0.000 0.322 46 c C -2.098 171.987 174.090 -0.009 0.000 1.210 46 c CA -1.516 54.810 56.329 -0.006 0.000 1.539 46 c CB -0.533 41.992 42.510 0.025 0.000 2.167 46 c HN 0.783 nan 8.230 nan 0.000 0.463 47 P HA 0.182 nan 4.420 nan 0.000 0.272 47 P C -0.654 176.648 177.300 0.005 0.000 1.230 47 P CA -0.054 63.037 63.100 -0.015 0.000 0.788 47 P CB 0.507 32.188 31.700 -0.030 0.000 0.949 48 K N 0.861 121.266 120.400 0.008 0.000 2.382 48 K HA 0.348 4.653 4.320 -0.025 0.000 0.275 48 K C 0.203 176.819 176.600 0.026 0.000 1.009 48 K CA -0.135 56.162 56.287 0.017 0.000 0.970 48 K CB 0.370 32.876 32.500 0.011 0.000 0.934 48 K HN 0.560 nan 8.250 nan 0.000 0.479 49 A N 3.467 126.311 122.820 0.039 0.000 2.462 49 A HA 0.141 4.446 4.320 -0.025 0.000 0.243 49 A C 0.158 177.762 177.584 0.034 0.000 1.076 49 A CA 0.024 52.094 52.037 0.054 0.000 0.773 49 A CB 0.328 19.370 19.000 0.070 0.000 1.010 49 A HN 0.663 nan 8.150 nan 0.000 0.493 53 D N 1.342 121.810 120.400 0.114 0.000 2.429 53 D HA 0.176 4.801 4.640 -0.025 0.000 0.255 53 D C -1.073 175.316 176.300 0.149 0.000 1.257 53 D CA -0.127 53.956 54.000 0.137 0.000 0.890 53 D CB 1.335 42.187 40.800 0.087 0.000 1.267 53 D HN -0.168 nan 8.370 nan 0.000 0.521 54 V N 3.864 123.923 119.914 0.241 0.000 2.432 54 V HA 0.513 4.618 4.120 -0.025 0.000 0.275 54 V C 0.551 176.872 176.094 0.379 0.000 1.043 54 V CA -0.640 61.826 62.300 0.277 0.000 0.925 54 V CB 1.461 33.452 31.823 0.280 0.000 0.985 54 V HN 0.475 nan 8.190 nan 0.000 0.466 55 I N 5.068 125.799 120.570 0.268 0.000 2.619 55 I HA 0.650 4.805 4.170 -0.025 0.000 0.292 55 I C -1.103 175.150 176.117 0.225 0.000 1.100 55 I CA -0.387 61.050 61.300 0.229 0.000 1.043 55 I CB 2.263 40.320 38.000 0.096 0.000 1.239 55 I HN 0.884 nan 8.210 nan 0.000 0.420 56 N N 5.943 124.790 118.700 0.245 0.000 2.284 56 N HA 0.722 5.446 4.740 -0.025 0.000 0.289 56 N C -1.797 173.815 175.510 0.169 0.000 1.179 56 N CA -0.502 52.664 53.050 0.194 0.000 0.774 56 N CB 2.026 40.644 38.487 0.219 0.000 1.548 56 N HN 0.563 nan 8.380 nan 0.000 0.473 57 c N 0.138 118.814 118.600 0.127 0.000 2.898 57 c HA 0.906 5.461 4.570 -0.025 0.000 0.304 57 c C -0.360 173.777 174.090 0.079 0.000 1.237 57 c CA -0.771 55.626 56.329 0.114 0.000 1.529 57 c CB 0.290 42.862 42.510 0.103 0.000 2.021 57 c HN 1.137 nan 8.230 nan 0.000 0.474 58 c N -0.528 118.109 118.600 0.063 0.000 3.318 58 c HA 0.940 5.495 4.570 -0.025 0.000 0.322 58 c C 0.583 174.692 174.090 0.030 0.000 1.398 58 c CA -0.006 56.348 56.329 0.042 0.000 1.339 58 c CB 1.045 43.578 42.510 0.038 0.000 1.668 58 c HN 1.200 nan 8.230 nan 0.000 0.462 59 G N 0.076 108.889 108.800 0.021 0.000 3.735 59 G HA2 0.510 4.455 3.960 -0.025 0.000 0.283 59 G HA3 0.510 4.455 3.960 -0.025 0.000 0.283 59 G C 0.123 175.026 174.900 0.006 0.000 1.007 59 G CA 0.676 45.785 45.100 0.014 0.000 0.821 59 G HN 1.268 nan 8.290 nan 0.000 0.505 60 T N -3.067 111.489 114.554 0.003 0.000 2.930 60 T HA 0.438 4.773 4.350 -0.025 0.000 0.290 60 T C -0.691 174.003 174.700 -0.011 0.000 1.052 60 T CA -0.720 61.378 62.100 -0.003 0.000 1.017 60 T CB 2.328 71.196 68.868 0.001 0.000 1.137 60 T HN -0.079 nan 8.240 nan 0.000 0.511 61 D N 1.316 121.708 120.400 -0.014 0.000 2.570 61 D HA -0.064 4.561 4.640 -0.025 0.000 0.243 61 D C 0.242 176.526 176.300 -0.026 0.000 1.171 61 D CA 0.709 54.695 54.000 -0.023 0.000 0.879 61 D CB 0.218 41.006 40.800 -0.021 0.000 1.143 61 D HN 0.689 nan 8.370 nan 0.000 0.511 62 K N 2.241 122.617 120.400 -0.041 0.000 3.012 62 K HA -0.243 4.062 4.320 -0.025 0.000 0.259 62 K C 1.378 177.960 176.600 -0.029 0.000 0.989 62 K CA 0.664 56.922 56.287 -0.047 0.000 0.728 62 K CB -2.311 30.163 32.500 -0.044 0.000 1.260 62 K HN 0.647 nan 8.250 nan 0.000 0.480 63 c N -0.414 118.173 118.600 -0.022 0.000 2.491 63 c HA 0.013 4.567 4.570 -0.025 0.000 0.277 63 c C 1.473 175.565 174.090 0.004 0.000 1.455 63 c CA 0.323 56.650 56.329 -0.003 0.000 1.758 63 c CB -0.808 41.704 42.510 0.005 0.000 1.745 63 c HN 0.569 nan 8.230 nan 0.000 0.558 64 N N 0.661 119.347 118.700 -0.024 0.000 2.320 64 N HA 0.074 4.798 4.740 -0.025 0.000 0.237 64 N C 0.074 175.573 175.510 -0.019 0.000 1.129 64 N CA -0.105 52.928 53.050 -0.028 0.000 0.854 64 N CB -0.307 38.117 38.487 -0.105 0.000 1.083 64 N HN 0.663 nan 8.380 nan 0.000 0.504 65 K N 0.000 120.405 120.400 0.009 0.000 0.000 65 K HA 0.000 4.305 4.320 -0.025 0.000 0.000 65 K CA 0.000 56.313 56.287 0.043 0.000 0.000 65 K CB 0.000 32.524 32.500 0.040 0.000 0.000 65 K HN 0.000 nan 8.250 nan 0.000 0.000