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 2bx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 I N 1.263 121.814 120.570 -0.030 0.000 2.529 2 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 2 I C 0.259 176.358 176.117 -0.031 0.000 1.082 2 I CA 0.203 61.477 61.300 -0.044 0.000 1.406 2 I CB 0.845 38.803 38.000 -0.069 0.000 1.405 2 I HN 0.025 nan 8.210 nan 0.000 0.548 3 Q N 7.047 126.832 119.800 -0.024 0.000 2.305 3 Q HA 0.506 4.846 4.340 -0.000 0.000 0.271 3 Q C -1.338 174.665 176.000 0.005 0.000 1.046 3 Q CA -0.825 54.975 55.803 -0.005 0.000 0.798 3 Q CB 3.014 31.754 28.738 0.003 0.000 1.286 3 Q HN 0.491 nan 8.270 nan 0.000 0.435 4 M N 2.140 121.751 119.600 0.018 0.000 2.044 4 M HA 0.317 4.797 4.480 -0.000 0.000 0.333 4 M C -0.477 175.854 176.300 0.053 0.000 1.004 4 M CA -0.492 54.828 55.300 0.034 0.000 0.954 4 M CB 0.899 33.512 32.600 0.022 0.000 1.468 4 M HN 0.430 nan 8.290 nan 0.000 0.414 5 T N 4.136 118.723 114.554 0.055 0.000 2.870 5 T HA 0.228 4.578 4.350 -0.000 0.000 0.300 5 T C 0.321 175.071 174.700 0.084 0.000 0.989 5 T CA -0.010 62.127 62.100 0.062 0.000 1.139 5 T CB 0.331 69.232 68.868 0.054 0.000 0.920 5 T HN 0.662 nan 8.240 nan 0.000 0.537 6 Q N 1.582 121.436 119.800 0.089 0.000 2.310 6 Q HA 0.626 4.966 4.340 -0.000 0.000 0.270 6 Q C -0.841 175.216 176.000 0.093 0.000 1.025 6 Q CA -0.932 54.944 55.803 0.120 0.000 0.772 6 Q CB 1.510 30.337 28.738 0.149 0.000 1.253 6 Q HN 0.594 nan 8.270 nan 0.000 0.450 7 S N 2.411 118.170 115.700 0.099 0.000 2.648 7 S HA 0.802 5.272 4.470 -0.000 0.000 0.305 7 S C -2.569 172.069 174.600 0.065 0.000 1.094 7 S CA -1.496 56.744 58.200 0.066 0.000 0.983 7 S CB 1.615 64.847 63.200 0.053 0.000 1.101 7 S HN 0.610 nan 8.310 nan 0.000 0.514 8 P HA 0.287 nan 4.420 nan 0.000 0.277 8 P C 0.488 177.801 177.300 0.022 0.000 1.271 8 P CA -0.548 62.567 63.100 0.024 0.000 0.795 8 P CB 0.657 32.364 31.700 0.012 0.000 1.101 9 S N -2.059 113.651 115.700 0.017 0.000 2.502 9 S HA 0.195 4.665 4.470 -0.000 0.000 0.215 9 S C 0.375 174.979 174.600 0.006 0.000 1.009 9 S CA 0.335 58.541 58.200 0.010 0.000 0.908 9 S CB -0.571 62.638 63.200 0.015 0.000 0.801 9 S HN 0.697 nan 8.310 nan 0.000 0.505 10 S N 0.257 115.968 115.700 0.018 0.000 2.482 10 S HA 0.617 5.087 4.470 -0.000 0.000 0.295 10 S C -1.392 173.229 174.600 0.035 0.000 1.038 10 S CA -0.872 57.347 58.200 0.031 0.000 0.968 10 S CB 0.369 63.587 63.200 0.031 0.000 1.182 10 S HN 0.127 nan 8.310 nan 0.000 0.441 11 L N 2.322 123.574 121.223 0.048 0.000 2.271 11 L HA 0.987 5.327 4.340 -0.000 0.000 0.265 11 L C 0.019 176.920 176.870 0.052 0.000 1.013 11 L CA 0.058 54.922 54.840 0.040 0.000 0.820 11 L CB 1.999 44.077 42.059 0.031 0.000 1.352 11 L HN 1.181 nan 8.230 nan 0.000 0.443 12 S N -0.318 115.402 115.700 0.034 0.000 2.548 12 S HA 0.964 5.434 4.470 -0.000 0.000 0.278 12 S C -1.073 173.535 174.600 0.014 0.000 1.150 12 S CA 0.018 58.238 58.200 0.033 0.000 0.907 12 S CB 1.521 64.736 63.200 0.025 0.000 1.108 12 S HN 1.115 nan 8.310 nan 0.000 0.459 13 A N 1.879 124.707 122.820 0.013 0.000 2.733 13 A HA 0.974 5.294 4.320 -0.000 0.000 0.299 13 A C -0.735 176.847 177.584 -0.002 0.000 1.252 13 A CA -0.847 51.189 52.037 -0.002 0.000 0.677 13 A CB 0.989 19.981 19.000 -0.014 0.000 1.361 13 A HN 1.116 nan 8.150 nan 0.000 0.528 14 S N -0.434 115.261 115.700 -0.008 0.000 2.513 14 S HA 0.514 4.984 4.470 -0.000 0.000 0.299 14 S C -0.459 174.138 174.600 -0.005 0.000 1.087 14 S CA -0.460 57.736 58.200 -0.007 0.000 1.012 14 S CB 1.610 64.804 63.200 -0.010 0.000 1.044 14 S HN 0.939 nan 8.310 nan 0.000 0.485 15 V N 2.878 122.793 119.914 0.002 0.000 2.800 15 V HA 0.049 4.169 4.120 -0.000 0.000 0.299 15 V C 1.492 177.587 176.094 0.000 0.000 1.151 15 V CA 1.995 64.299 62.300 0.008 0.000 1.297 15 V CB -0.516 31.313 31.823 0.010 0.000 0.835 15 V HN 1.362 nan 8.190 nan 0.000 0.484 16 G N 3.637 112.437 108.800 -0.001 0.000 2.143 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 16 G C -0.239 174.646 174.900 -0.024 0.000 0.991 16 G CA 0.139 45.234 45.100 -0.009 0.000 0.689 16 G HN 0.740 nan 8.290 nan 0.000 0.522 17 D N -0.540 119.840 120.400 -0.032 0.000 2.185 17 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 17 D C 0.662 176.921 176.300 -0.069 0.000 1.027 17 D CA -0.736 53.238 54.000 -0.043 0.000 0.861 17 D CB 0.996 41.776 40.800 -0.033 0.000 1.202 17 D HN 0.283 nan 8.370 nan 0.000 0.453 18 R N 0.788 121.244 120.500 -0.073 0.000 2.538 18 R HA 0.276 4.616 4.340 -0.000 0.000 0.282 18 R C -0.617 175.615 176.300 -0.113 0.000 1.009 18 R CA 0.068 56.108 56.100 -0.099 0.000 1.063 18 R CB 0.115 30.366 30.300 -0.081 0.000 0.945 18 R HN 0.291 nan 8.270 nan 0.000 0.414 19 V N 0.763 120.579 119.914 -0.164 0.000 2.638 19 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 19 V C -0.624 175.337 176.094 -0.221 0.000 1.052 19 V CA -0.789 61.406 62.300 -0.175 0.000 0.885 19 V CB 2.121 33.830 31.823 -0.192 0.000 0.999 19 V HN 0.726 nan 8.190 nan 0.000 0.424 20 T N 5.499 119.951 114.554 -0.171 0.000 2.886 20 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 20 T C -0.787 173.828 174.700 -0.141 0.000 1.012 20 T CA -0.223 61.772 62.100 -0.174 0.000 0.982 20 T CB 1.810 70.604 68.868 -0.122 0.000 1.018 20 T HN 0.612 nan 8.240 nan 0.000 0.451 21 I N 2.564 123.030 120.570 -0.174 0.000 2.582 21 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 21 I C 0.285 176.418 176.117 0.025 0.000 1.066 21 I CA -0.306 60.935 61.300 -0.098 0.000 1.053 21 I CB 2.555 40.447 38.000 -0.181 0.000 1.241 21 I HN 0.780 nan 8.210 nan 0.000 0.421 22 T N 1.135 115.784 114.554 0.158 0.000 2.942 22 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 22 T C -0.924 173.998 174.700 0.369 0.000 1.044 22 T CA -0.760 61.500 62.100 0.267 0.000 1.023 22 T CB 1.689 70.648 68.868 0.151 0.000 1.123 22 T HN 0.558 nan 8.240 nan 0.000 0.512 23 c N 0.713 119.539 118.600 0.377 0.000 2.811 23 c HA 0.677 5.247 4.570 -0.000 0.000 0.352 23 c C -0.287 173.963 174.090 0.267 0.000 1.098 23 c CA -0.885 55.611 56.329 0.279 0.000 1.295 23 c CB 1.522 44.140 42.510 0.179 0.000 1.758 23 c HN 1.015 nan 8.230 nan 0.000 0.488 24 R N 1.792 122.392 120.500 0.167 0.000 2.387 24 R HA 0.703 5.043 4.340 -0.000 0.000 0.314 24 R C -0.308 176.057 176.300 0.109 0.000 0.958 24 R CA -0.056 56.114 56.100 0.117 0.000 0.846 24 R CB 1.293 31.634 30.300 0.068 0.000 1.147 24 R HN 0.887 nan 8.270 nan 0.000 0.447 25 A N 2.595 125.482 122.820 0.112 0.000 2.316 25 A HA 0.168 4.488 4.320 -0.000 0.000 0.311 25 A C 1.261 178.855 177.584 0.017 0.000 1.339 25 A CA -0.184 51.904 52.037 0.086 0.000 0.960 25 A CB 0.501 19.598 19.000 0.161 0.000 1.152 25 A HN 1.020 nan 8.150 nan 0.000 0.547 26 S N 2.340 118.042 115.700 0.003 0.000 2.421 26 S HA -0.219 4.251 4.470 -0.000 0.000 0.239 26 S C 0.689 175.267 174.600 -0.038 0.000 1.054 26 S CA 1.780 59.971 58.200 -0.015 0.000 1.035 26 S CB -0.355 62.835 63.200 -0.017 0.000 0.840 26 S HN 0.746 nan 8.310 nan 0.000 0.475 27 Q N 0.559 120.320 119.800 -0.065 0.000 2.347 27 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 27 Q C -1.078 174.836 176.000 -0.143 0.000 1.064 27 Q CA -0.374 55.358 55.803 -0.119 0.000 0.800 27 Q CB 2.150 30.776 28.738 -0.187 0.000 1.304 27 Q HN 0.338 nan 8.270 nan 0.000 0.438 28 S N 2.171 117.792 115.700 -0.132 0.000 2.525 28 S HA 0.105 4.575 4.470 -0.000 0.000 0.285 28 S C 0.786 175.247 174.600 -0.232 0.000 1.283 28 S CA -0.146 57.995 58.200 -0.098 0.000 1.072 28 S CB -0.208 62.971 63.200 -0.034 0.000 0.867 28 S HN 0.590 nan 8.310 nan 0.000 0.492 29 I N 2.268 122.807 120.570 -0.051 0.000 3.856 29 I HA 0.358 4.528 4.170 -0.000 0.000 0.330 29 I C 0.706 177.108 176.117 0.475 0.000 1.546 29 I CA -0.546 60.769 61.300 0.026 0.000 1.132 29 I CB -0.408 37.614 38.000 0.036 0.000 1.157 29 I HN 0.660 nan 8.210 nan 0.000 0.440 30 S N 2.274 118.173 115.700 0.333 0.000 4.159 30 S HA -0.328 4.142 4.470 -0.000 0.000 0.536 30 S C 1.152 175.910 174.600 0.263 0.000 1.861 30 S CA 2.522 60.886 58.200 0.273 0.000 4.246 30 S CB -1.493 61.889 63.200 0.303 0.000 0.268 30 S HN 0.981 nan 8.310 nan 0.000 0.454 31 S N -1.116 114.755 115.700 0.284 0.000 2.904 31 S HA 0.322 4.792 4.470 -0.000 0.000 0.260 31 S C -0.090 174.640 174.600 0.216 0.000 1.000 31 S CA -0.284 58.092 58.200 0.293 0.000 1.274 31 S CB -0.102 63.175 63.200 0.127 0.000 1.196 31 S HN 0.561 nan 8.310 nan 0.000 0.678 32 Y N 2.300 122.718 120.300 0.197 0.000 3.103 32 Y HA 0.483 5.033 4.550 -0.000 0.000 0.389 32 Y C 0.075 175.961 175.900 -0.023 0.000 1.082 32 Y CA -0.456 57.706 58.100 0.104 0.000 1.987 32 Y CB -0.072 38.501 38.460 0.189 0.000 2.096 32 Y HN 0.398 nan 8.280 nan 0.000 0.423 33 L N 1.262 122.460 121.223 -0.043 0.000 2.381 33 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 33 L C -1.149 175.556 176.870 -0.276 0.000 0.997 33 L CA -0.464 54.149 54.840 -0.378 0.000 0.818 33 L CB 1.463 42.817 42.059 -1.175 0.000 1.310 33 L HN 0.120 nan 8.230 nan 0.000 0.416 34 N N 3.206 121.748 118.700 -0.264 0.000 2.404 34 N HA 0.438 5.178 4.740 -0.000 0.000 0.297 34 N C -1.809 173.562 175.510 -0.232 0.000 1.163 34 N CA -0.488 52.480 53.050 -0.137 0.000 0.864 34 N CB 1.452 39.963 38.487 0.040 0.000 1.247 34 N HN 0.504 nan 8.380 nan 0.000 0.510 35 W N 1.201 122.511 121.300 0.017 0.000 2.475 35 W HA 0.393 5.053 4.660 -0.000 0.000 0.320 35 W C -0.914 175.651 176.519 0.076 0.000 1.022 35 W CA -0.637 56.797 57.345 0.148 0.000 1.240 35 W CB 0.774 30.315 29.460 0.135 0.000 1.328 35 W HN 0.408 nan 8.180 nan 0.000 0.439 36 Y N 1.957 122.563 120.300 0.510 0.000 2.420 36 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 36 Y C 0.260 176.337 175.900 0.296 0.000 1.094 36 Y CA -1.034 57.264 58.100 0.331 0.000 1.126 36 Y CB 1.864 40.442 38.460 0.197 0.000 1.217 36 Y HN 0.279 nan 8.280 nan 0.000 0.462 37 Q N 3.099 123.061 119.800 0.271 0.000 2.375 37 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 37 Q C -1.675 174.301 176.000 -0.040 0.000 1.074 37 Q CA -0.876 54.942 55.803 0.025 0.000 0.808 37 Q CB 2.245 30.970 28.738 -0.023 0.000 1.327 37 Q HN 0.772 nan 8.270 nan 0.000 0.441 38 Q N 4.147 123.857 119.800 -0.151 0.000 2.795 38 Q HA 0.180 4.520 4.340 -0.000 0.000 0.220 38 Q C -1.524 174.352 176.000 -0.207 0.000 0.795 38 Q CA -0.411 55.309 55.803 -0.138 0.000 0.875 38 Q CB 0.962 29.621 28.738 -0.131 0.000 1.467 38 Q HN 0.794 nan 8.270 nan 0.000 0.449 39 K N 2.730 122.994 120.400 -0.226 0.000 2.286 39 K HA 0.394 4.714 4.320 -0.000 0.000 0.256 39 K C -2.306 174.194 176.600 -0.167 0.000 0.999 39 K CA -1.347 54.779 56.287 -0.270 0.000 0.908 39 K CB -0.077 32.305 32.500 -0.197 0.000 0.981 39 K HN 0.282 nan 8.250 nan 0.000 0.500 40 P HA 0.097 nan 4.420 nan 0.000 0.286 40 P C 0.401 177.685 177.300 -0.027 0.000 1.269 40 P CA 0.258 63.323 63.100 -0.059 0.000 0.787 40 P CB 1.014 32.715 31.700 0.002 0.000 0.920 41 G N 1.388 110.168 108.800 -0.032 0.000 2.176 41 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.253 41 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.253 41 G C 0.197 175.075 174.900 -0.037 0.000 0.979 41 G CA -0.041 45.044 45.100 -0.025 0.000 0.641 41 G HN 0.546 nan 8.290 nan 0.000 0.530 42 K N -0.208 120.158 120.400 -0.056 0.000 2.331 42 K HA 0.906 5.226 4.320 -0.000 0.000 0.238 42 K C 0.301 176.853 176.600 -0.080 0.000 1.058 42 K CA 0.011 56.262 56.287 -0.059 0.000 0.871 42 K CB 1.613 34.079 32.500 -0.057 0.000 1.292 42 K HN 0.668 nan 8.250 nan 0.000 0.470 43 A N 1.091 123.868 122.820 -0.072 0.000 2.281 43 A HA 0.618 4.938 4.320 -0.000 0.000 0.329 43 A C -2.431 175.098 177.584 -0.091 0.000 1.122 43 A CA -1.728 50.254 52.037 -0.092 0.000 0.850 43 A CB 0.209 19.171 19.000 -0.065 0.000 1.207 43 A HN 0.296 nan 8.150 nan 0.000 0.495 44 P HA 0.066 nan 4.420 nan 0.000 0.260 44 P C -0.882 176.502 177.300 0.140 0.000 1.207 44 P CA 0.652 63.719 63.100 -0.055 0.000 0.780 44 P CB 0.110 31.619 31.700 -0.317 0.000 0.789 45 K N 3.715 124.192 120.400 0.128 0.000 2.389 45 K HA 0.261 4.581 4.320 -0.000 0.000 0.261 45 K C -0.285 176.363 176.600 0.080 0.000 1.014 45 K CA -1.183 55.161 56.287 0.094 0.000 0.920 45 K CB 1.187 33.694 32.500 0.012 0.000 1.149 45 K HN 0.275 nan 8.250 nan 0.000 0.444 46 L N 3.921 125.172 121.223 0.046 0.000 2.525 46 L HA -0.027 4.313 4.340 -0.000 0.000 0.278 46 L C 0.733 177.498 176.870 -0.175 0.000 1.218 46 L CA 0.734 55.442 54.840 -0.219 0.000 0.878 46 L CB 0.240 42.100 42.059 -0.333 0.000 1.127 46 L HN 0.689 nan 8.230 nan 0.000 0.492 47 L N 5.126 126.264 121.223 -0.141 0.000 2.388 47 L HA 0.313 4.653 4.340 -0.000 0.000 0.209 47 L C 0.019 176.844 176.870 -0.076 0.000 1.061 47 L CA 0.279 55.084 54.840 -0.059 0.000 0.834 47 L CB 0.122 42.274 42.059 0.155 0.000 1.029 47 L HN 0.474 nan 8.230 nan 0.000 0.473 48 I N -0.593 119.940 120.570 -0.062 0.000 2.667 48 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 48 I C -1.228 174.911 176.117 0.037 0.000 1.267 48 I CA -0.930 60.380 61.300 0.017 0.000 1.055 48 I CB 1.788 39.934 38.000 0.243 0.000 1.294 48 I HN -0.114 nan 8.210 nan 0.000 0.429 49 Y N 3.445 123.756 120.300 0.020 0.000 2.618 49 Y HA 0.812 5.362 4.550 -0.000 0.000 0.326 49 Y C 0.830 176.746 175.900 0.027 0.000 1.168 49 Y CA -2.723 55.383 58.100 0.009 0.000 1.269 49 Y CB -0.191 38.269 38.460 0.001 0.000 1.388 49 Y HN 0.749 nan 8.280 nan 0.000 0.528 50 A N 0.295 123.239 122.820 0.207 0.000 1.896 50 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 50 A C 1.642 179.315 177.584 0.147 0.000 1.254 50 A CA 2.313 54.382 52.037 0.052 0.000 0.757 50 A CB -1.934 17.007 19.000 -0.098 0.000 1.154 50 A HN 2.545 nan 8.150 nan 0.000 0.306 51 A N -1.426 121.494 122.820 0.166 0.000 3.976 51 A HA -0.278 4.042 4.320 -0.000 0.000 0.246 51 A C 2.313 180.104 177.584 0.345 0.000 0.591 51 A CA 3.191 55.398 52.037 0.283 0.000 1.143 51 A CB -2.116 17.098 19.000 0.356 0.000 1.238 51 A HN 2.655 nan 8.150 nan 0.000 0.666 52 S N -2.634 113.217 115.700 0.253 0.000 3.640 52 S HA 0.327 4.797 4.470 -0.000 0.000 0.246 52 S C 0.654 175.345 174.600 0.153 0.000 1.133 52 S CA 1.200 59.518 58.200 0.196 0.000 0.882 52 S CB -0.823 62.471 63.200 0.156 0.000 1.015 52 S HN 2.218 nan 8.310 nan 0.000 0.469 53 S N 3.964 119.763 115.700 0.165 0.000 2.546 53 S HA 0.440 4.910 4.470 -0.000 0.000 0.290 53 S C 0.325 174.982 174.600 0.095 0.000 1.262 53 S CA -0.562 57.727 58.200 0.148 0.000 1.083 53 S CB -0.164 63.162 63.200 0.210 0.000 0.859 53 S HN 0.310 nan 8.310 nan 0.000 0.495 54 L N 2.155 123.395 121.223 0.028 0.000 2.671 54 L HA 0.474 4.814 4.340 -0.000 0.000 0.188 54 L C 0.947 177.722 176.870 -0.158 0.000 1.165 54 L CA 0.254 55.066 54.840 -0.046 0.000 0.926 54 L CB -0.469 41.575 42.059 -0.026 0.000 1.664 54 L HN 0.862 nan 8.230 nan 0.000 0.512 55 Q N -1.685 118.010 119.800 -0.176 0.000 2.426 55 Q HA 0.398 4.738 4.340 -0.000 0.000 0.278 55 Q C -1.262 174.658 176.000 -0.132 0.000 1.007 55 Q CA -0.708 54.988 55.803 -0.178 0.000 0.850 55 Q CB 1.202 29.773 28.738 -0.278 0.000 1.427 55 Q HN 0.448 nan 8.270 nan 0.000 0.391 56 S N 0.228 115.872 115.700 -0.093 0.000 2.554 56 S HA 0.282 4.752 4.470 -0.000 0.000 0.290 56 S C 1.296 175.847 174.600 -0.081 0.000 1.309 56 S CA 0.934 59.093 58.200 -0.069 0.000 1.047 56 S CB 0.214 63.388 63.200 -0.044 0.000 0.828 56 S HN 1.128 nan 8.310 nan 0.000 0.509 57 G N 0.690 109.446 108.800 -0.073 0.000 2.640 57 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.226 57 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.226 57 G C 0.422 175.245 174.900 -0.128 0.000 1.222 57 G CA -0.081 44.969 45.100 -0.083 0.000 0.729 57 G HN 1.554 nan 8.290 nan 0.000 0.516 58 V N 4.878 124.687 119.914 -0.176 0.000 2.832 58 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 58 V C -0.471 175.468 176.094 -0.259 0.000 0.997 58 V CA 0.350 62.471 62.300 -0.298 0.000 1.196 58 V CB -0.011 31.654 31.823 -0.263 0.000 0.832 58 V HN 0.432 nan 8.190 nan 0.000 0.453 59 P HA 0.019 nan 4.420 nan 0.000 0.273 59 P C 0.910 178.232 177.300 0.036 0.000 1.252 59 P CA 0.247 63.292 63.100 -0.090 0.000 0.809 59 P CB 0.401 32.089 31.700 -0.020 0.000 1.017 60 S N -0.058 115.697 115.700 0.092 0.000 2.481 60 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 60 S C 1.487 176.172 174.600 0.142 0.000 0.996 60 S CA 0.512 58.766 58.200 0.091 0.000 0.942 60 S CB -0.468 62.764 63.200 0.055 0.000 0.768 60 S HN 0.324 nan 8.310 nan 0.000 0.520 61 R N 0.070 120.717 120.500 0.246 0.000 2.276 61 R HA 0.147 4.487 4.340 -0.000 0.000 0.196 61 R C -0.481 175.848 176.300 0.047 0.000 0.961 61 R CA -0.020 56.154 56.100 0.124 0.000 1.024 61 R CB -1.244 29.086 30.300 0.050 0.000 0.940 61 R HN 0.340 nan 8.270 nan 0.000 0.480 62 F N 1.980 121.887 119.950 -0.071 0.000 2.472 62 F HA 0.299 4.826 4.527 0.000 0.000 0.364 62 F C 0.675 176.419 175.800 -0.093 0.000 1.090 62 F CA -0.549 57.389 58.000 -0.103 0.000 1.188 62 F CB 1.135 40.094 39.000 -0.067 0.000 1.105 62 F HN -0.093 nan 8.300 nan 0.000 0.536 63 S N 2.786 118.467 115.700 -0.030 0.000 2.571 63 S HA 0.591 5.061 4.470 -0.000 0.000 0.238 63 S C -0.383 174.165 174.600 -0.087 0.000 1.153 63 S CA -0.582 57.598 58.200 -0.033 0.000 1.141 63 S CB 0.152 63.323 63.200 -0.047 0.000 1.133 63 S HN 0.921 nan 8.310 nan 0.000 0.464 64 G N 2.741 111.531 108.800 -0.016 0.000 2.325 64 G HA2 0.546 4.506 3.960 -0.000 0.000 0.298 64 G HA3 0.546 4.506 3.960 -0.000 0.000 0.298 64 G C 0.064 175.059 174.900 0.157 0.000 1.134 64 G CA -0.095 45.025 45.100 0.033 0.000 0.876 64 G HN 1.022 nan 8.290 nan 0.000 0.452 65 S N 1.218 117.033 115.700 0.192 0.000 2.810 65 S HA 0.948 5.418 4.470 -0.000 0.000 0.315 65 S C 0.459 175.231 174.600 0.287 0.000 1.138 65 S CA 0.224 58.539 58.200 0.193 0.000 0.889 65 S CB 1.449 64.703 63.200 0.090 0.000 1.236 65 S HN 2.488 nan 8.310 nan 0.000 0.548 66 G N -0.021 108.871 108.800 0.152 0.000 2.760 66 G HA2 0.363 4.323 3.960 -0.000 0.000 0.246 66 G HA3 0.363 4.323 3.960 -0.000 0.000 0.246 66 G C -0.221 174.684 174.900 0.007 0.000 1.359 66 G CA 0.207 45.323 45.100 0.027 0.000 0.861 66 G HN 2.503 nan 8.290 nan 0.000 0.541 67 S N -2.123 113.376 115.700 -0.336 0.000 2.627 67 S HA 0.829 5.299 4.470 -0.000 0.000 0.268 67 S C 1.370 175.717 174.600 -0.422 0.000 1.130 67 S CA 0.627 58.684 58.200 -0.239 0.000 0.819 67 S CB 1.118 64.316 63.200 -0.004 0.000 1.100 67 S HN 3.179 nan 8.310 nan 0.000 0.465 68 G N 1.247 109.961 108.800 -0.144 0.000 5.206 68 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.328 68 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.328 68 G C 0.921 175.744 174.900 -0.130 0.000 1.382 68 G CA 1.594 46.643 45.100 -0.086 0.000 0.994 68 G HN 1.684 nan 8.290 nan 0.000 0.800 69 T N 0.145 114.541 114.554 -0.263 0.000 3.075 69 T HA 0.285 4.635 4.350 -0.000 0.000 0.251 69 T C -0.011 174.503 174.700 -0.310 0.000 0.979 69 T CA 0.673 62.670 62.100 -0.171 0.000 1.033 69 T CB 0.471 69.290 68.868 -0.082 0.000 1.104 69 T HN 0.431 nan 8.240 nan 0.000 0.473 70 D N 1.251 121.383 120.400 -0.445 0.000 2.349 70 D HA 0.474 5.114 4.640 -0.000 0.000 0.232 70 D C -1.185 174.855 176.300 -0.434 0.000 1.071 70 D CA -0.176 53.647 54.000 -0.295 0.000 0.832 70 D CB 1.013 41.745 40.800 -0.113 0.000 1.086 70 D HN 0.178 nan 8.370 nan 0.000 0.504 71 F N 0.287 120.337 119.950 0.167 0.000 2.497 71 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 71 F C 0.889 176.903 175.800 0.356 0.000 1.060 71 F CA -0.548 57.630 58.000 0.296 0.000 0.989 71 F CB 1.915 41.124 39.000 0.348 0.000 1.245 71 F HN -0.085 nan 8.300 nan 0.000 0.486 72 T N 2.739 117.596 114.554 0.506 0.000 3.170 72 T HA 0.289 4.639 4.350 -0.000 0.000 0.315 72 T C -1.542 173.071 174.700 -0.145 0.000 0.967 72 T CA -0.370 61.827 62.100 0.161 0.000 1.024 72 T CB 1.113 70.023 68.868 0.070 0.000 1.018 72 T HN 0.394 nan 8.240 nan 0.000 0.449 73 L N 4.346 125.244 121.223 -0.542 0.000 2.314 73 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 73 L C 0.053 176.573 176.870 -0.583 0.000 1.068 73 L CA 0.111 54.377 54.840 -0.957 0.000 0.894 73 L CB 0.133 41.011 42.059 -1.968 0.000 1.275 73 L HN 0.532 nan 8.230 nan 0.000 0.432 74 T N 6.025 120.328 114.554 -0.419 0.000 2.761 74 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 74 T C 0.045 174.471 174.700 -0.456 0.000 0.934 74 T CA 0.310 62.203 62.100 -0.344 0.000 1.091 74 T CB 0.030 68.767 68.868 -0.218 0.000 0.896 74 T HN 0.321 nan 8.240 nan 0.000 0.515 75 I N 3.642 123.889 120.570 -0.539 0.000 2.354 75 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 75 I C 1.055 176.940 176.117 -0.387 0.000 1.007 75 I CA -0.042 60.861 61.300 -0.661 0.000 1.167 75 I CB 1.645 39.035 38.000 -1.016 0.000 1.320 75 I HN 0.656 nan 8.210 nan 0.000 0.458 76 S N 2.245 117.783 115.700 -0.269 0.000 2.559 76 S HA 0.205 4.675 4.470 -0.000 0.000 0.226 76 S C 0.619 175.154 174.600 -0.108 0.000 1.000 76 S CA -0.130 57.973 58.200 -0.161 0.000 0.948 76 S CB 0.251 63.378 63.200 -0.121 0.000 0.870 76 S HN 0.467 nan 8.310 nan 0.000 0.497 77 S N 1.549 117.185 115.700 -0.107 0.000 2.259 77 S HA 0.472 4.942 4.470 -0.000 0.000 0.181 77 S C -0.646 173.925 174.600 -0.049 0.000 1.589 77 S CA -0.670 57.498 58.200 -0.054 0.000 1.234 77 S CB -0.066 63.130 63.200 -0.007 0.000 1.119 77 S HN 0.495 nan 8.310 nan 0.000 0.458 78 L N 3.995 125.170 121.223 -0.079 0.000 2.525 78 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 78 L C 0.005 176.894 176.870 0.032 0.000 1.218 78 L CA 1.352 56.171 54.840 -0.034 0.000 0.878 78 L CB 0.482 42.516 42.059 -0.041 0.000 1.127 78 L HN 0.575 nan 8.230 nan 0.000 0.492 79 Q N 4.681 124.534 119.800 0.087 0.000 2.544 79 Q HA 0.426 4.766 4.340 -0.000 0.000 0.291 79 Q C -2.132 173.942 176.000 0.124 0.000 1.068 79 Q CA -1.704 54.154 55.803 0.090 0.000 0.785 79 Q CB 1.578 30.372 28.738 0.093 0.000 1.481 79 Q HN 0.278 nan 8.270 nan 0.000 0.430 80 P HA -0.040 nan 4.420 nan 0.000 0.237 80 P C 0.494 177.896 177.300 0.169 0.000 1.178 80 P CA 0.785 63.955 63.100 0.116 0.000 0.766 80 P CB 0.490 32.227 31.700 0.062 0.000 0.876 81 E N -0.691 119.603 120.200 0.157 0.000 2.371 81 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 81 E C 0.611 177.333 176.600 0.202 0.000 1.012 81 E CA 0.785 57.280 56.400 0.158 0.000 0.860 81 E CB -0.667 29.099 29.700 0.111 0.000 0.811 81 E HN 0.240 nan 8.360 nan 0.000 0.502 82 D N 0.563 121.118 120.400 0.259 0.000 2.350 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 82 D C 0.150 176.673 176.300 0.371 0.000 1.031 82 D CA -0.169 54.048 54.000 0.362 0.000 0.861 82 D CB -0.230 40.796 40.800 0.377 0.000 0.926 82 D HN 0.164 nan 8.370 nan 0.000 0.520 83 F N 1.465 121.516 119.950 0.169 0.000 2.578 83 F HA 0.381 4.908 4.527 -0.000 0.000 0.381 83 F C 0.079 175.915 175.800 0.060 0.000 1.069 83 F CA -0.280 57.802 58.000 0.136 0.000 1.231 83 F CB 0.370 39.418 39.000 0.079 0.000 1.086 83 F HN -0.024 nan 8.300 nan 0.000 0.564 84 A N 3.395 125.829 122.820 -0.643 0.000 2.351 84 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 84 A C -0.879 176.401 177.584 -0.507 0.000 1.028 84 A CA -0.632 50.891 52.037 -0.857 0.000 0.575 84 A CB 0.064 18.654 19.000 -0.683 0.000 1.461 84 A HN 0.715 nan 8.150 nan 0.000 0.589 85 T N 0.889 115.200 114.554 -0.405 0.000 2.837 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 85 T C -1.203 173.373 174.700 -0.207 0.000 0.984 85 T CA 0.353 62.341 62.100 -0.186 0.000 1.049 85 T CB 0.330 69.205 68.868 0.012 0.000 0.947 85 T HN 0.374 nan 8.240 nan 0.000 0.472 86 Y N 1.289 121.601 120.300 0.021 0.000 2.429 86 Y HA 0.614 5.164 4.550 -0.000 0.000 0.342 86 Y C -0.525 175.446 175.900 0.118 0.000 1.004 86 Y CA -0.924 57.275 58.100 0.165 0.000 1.075 86 Y CB 1.475 39.991 38.460 0.093 0.000 1.214 86 Y HN 0.600 nan 8.280 nan 0.000 0.455 87 Y N 0.559 121.162 120.300 0.504 0.000 2.581 87 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 87 Y C -0.504 175.678 175.900 0.469 0.000 1.036 87 Y CA -1.476 56.884 58.100 0.432 0.000 1.042 87 Y CB 1.764 40.368 38.460 0.241 0.000 1.289 87 Y HN 0.743 nan 8.280 nan 0.000 0.471 88 c N 0.804 119.635 118.600 0.385 0.000 2.411 88 c HA 0.829 5.399 4.570 -0.000 0.000 0.330 88 c C -0.803 173.328 174.090 0.069 0.000 1.224 88 c CA -0.701 55.568 56.329 -0.100 0.000 1.770 88 c CB 1.012 43.117 42.510 -0.675 0.000 2.297 88 c HN 0.864 nan 8.230 nan 0.000 0.507 89 Q N 1.851 121.561 119.800 -0.149 0.000 2.305 89 Q HA 0.431 4.771 4.340 -0.000 0.000 0.271 89 Q C -1.093 174.730 176.000 -0.295 0.000 1.046 89 Q CA -0.111 55.444 55.803 -0.414 0.000 0.798 89 Q CB 1.960 30.156 28.738 -0.904 0.000 1.286 89 Q HN 0.940 nan 8.270 nan 0.000 0.435 90 Q N 1.000 120.646 119.800 -0.257 0.000 2.288 90 Q HA 0.271 4.611 4.340 -0.000 0.000 0.254 90 Q C 0.157 176.087 176.000 -0.117 0.000 0.932 90 Q CA -0.131 55.589 55.803 -0.138 0.000 0.902 90 Q CB 1.695 30.390 28.738 -0.072 0.000 1.203 90 Q HN 0.518 nan 8.270 nan 0.000 0.415 91 S N 2.210 117.884 115.700 -0.042 0.000 2.593 91 S HA -0.057 4.413 4.470 -0.000 0.000 0.217 91 S C 0.921 175.372 174.600 -0.248 0.000 0.966 91 S CA -0.185 57.960 58.200 -0.092 0.000 0.914 91 S CB -0.377 62.832 63.200 0.015 0.000 0.776 91 S HN 0.769 nan 8.310 nan 0.000 0.523 92 Y N 1.878 121.980 120.300 -0.330 0.000 2.030 92 Y HA -0.030 4.520 4.550 0.000 0.000 0.274 92 Y C 1.365 177.054 175.900 -0.350 0.000 1.153 92 Y CA 1.974 59.806 58.100 -0.447 0.000 1.115 92 Y CB -0.293 38.060 38.460 -0.179 0.000 0.969 92 Y HN 0.390 nan 8.280 nan 0.000 0.488 93 S N -1.321 114.433 115.700 0.090 0.000 2.634 93 S HA 0.532 5.002 4.470 -0.000 0.000 0.296 93 S C -0.906 173.675 174.600 -0.031 0.000 1.104 93 S CA -0.249 57.975 58.200 0.041 0.000 0.920 93 S CB 1.391 64.695 63.200 0.172 0.000 1.111 93 S HN 0.403 nan 8.310 nan 0.000 0.493 94 T N 1.456 115.986 114.554 -0.041 0.000 2.841 94 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 94 T C -2.789 171.893 174.700 -0.031 0.000 1.000 94 T CA -1.520 60.551 62.100 -0.047 0.000 0.977 94 T CB 0.796 69.632 68.868 -0.054 0.000 0.979 94 T HN 0.533 nan 8.240 nan 0.000 0.446 95 P HA 0.115 nan 4.420 nan 0.000 0.263 95 P C -0.479 176.786 177.300 -0.059 0.000 1.175 95 P CA -0.166 62.909 63.100 -0.042 0.000 0.761 95 P CB 0.387 32.068 31.700 -0.032 0.000 0.794 96 N N 1.474 120.121 118.700 -0.088 0.000 2.524 96 N HA 0.325 5.065 4.740 -0.000 0.000 0.283 96 N C -0.044 175.370 175.510 -0.161 0.000 1.142 96 N CA -0.136 52.830 53.050 -0.140 0.000 0.984 96 N CB 1.192 39.566 38.487 -0.190 0.000 1.155 96 N HN 0.489 nan 8.380 nan 0.000 0.467 97 T N -1.469 112.965 114.554 -0.200 0.000 3.031 97 T HA 0.417 4.767 4.350 -0.000 0.000 0.305 97 T C -0.336 174.272 174.700 -0.154 0.000 0.985 97 T CA -0.691 61.335 62.100 -0.123 0.000 1.008 97 T CB 0.005 68.838 68.868 -0.060 0.000 1.005 97 T HN 0.199 nan 8.240 nan 0.000 0.444 98 F N 1.884 121.812 119.950 -0.037 0.000 2.440 98 F HA 0.526 5.053 4.527 -0.000 0.000 0.323 98 F C 1.781 177.617 175.800 0.059 0.000 1.192 98 F CA 0.469 58.465 58.000 -0.007 0.000 1.252 98 F CB 0.565 39.530 39.000 -0.058 0.000 1.214 98 F HN 0.939 nan 8.300 nan 0.000 0.578 99 G N 0.346 109.391 108.800 0.408 0.000 2.631 99 G HA2 0.173 4.133 3.960 -0.000 0.000 0.271 99 G HA3 0.173 4.133 3.960 -0.000 0.000 0.271 99 G C -0.134 174.976 174.900 0.350 0.000 1.302 99 G CA -0.433 44.836 45.100 0.281 0.000 1.002 99 G HN 0.723 nan 8.290 nan 0.000 0.519 100 Q N -0.950 118.970 119.800 0.199 0.000 2.157 100 Q HA 0.404 4.744 4.340 -0.000 0.000 0.229 100 Q C 0.469 176.475 176.000 0.010 0.000 0.827 100 Q CA 0.156 56.065 55.803 0.177 0.000 1.055 100 Q CB 0.281 29.090 28.738 0.118 0.000 1.157 100 Q HN 1.670 nan 8.270 nan 0.000 0.482 101 G N 1.469 110.085 108.800 -0.305 0.000 3.405 101 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.676 101 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.676 101 G C -0.606 174.098 174.900 -0.327 0.000 1.039 101 G CA -0.215 44.405 45.100 -0.799 0.000 0.855 101 G HN 0.183 nan 8.290 nan 0.000 0.443 102 T N 3.568 117.978 114.554 -0.240 0.000 2.744 102 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 102 T C 0.478 175.170 174.700 -0.014 0.000 0.957 102 T CA -0.326 61.739 62.100 -0.059 0.000 1.002 102 T CB 1.185 70.065 68.868 0.020 0.000 0.919 102 T HN 0.546 nan 8.240 nan 0.000 0.468 103 K N 2.938 123.347 120.400 0.014 0.000 2.281 103 K HA 0.478 4.798 4.320 -0.000 0.000 0.272 103 K C -0.471 176.209 176.600 0.133 0.000 1.048 103 K CA -0.686 55.633 56.287 0.055 0.000 0.898 103 K CB 1.347 33.873 32.500 0.044 0.000 1.128 103 K HN 0.323 nan 8.250 nan 0.000 0.460 104 V N 2.325 122.367 119.914 0.214 0.000 2.649 104 V HA 0.100 4.220 4.120 -0.000 0.000 0.292 104 V C 0.277 176.607 176.094 0.395 0.000 1.055 104 V CA -0.345 62.108 62.300 0.256 0.000 1.023 104 V CB 1.142 33.141 31.823 0.294 0.000 0.992 104 V HN 0.647 nan 8.190 nan 0.000 0.480 105 E N 3.529 123.904 120.200 0.293 0.000 2.179 105 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 105 E C -0.728 175.953 176.600 0.135 0.000 0.945 105 E CA -0.426 56.121 56.400 0.245 0.000 0.792 105 E CB 0.996 30.753 29.700 0.097 0.000 1.125 105 E HN 0.462 nan 8.360 nan 0.000 0.397 106 I N 0.000 120.560 120.570 -0.016 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 106 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494