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 3kxf_1_F DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.104 176.117 -0.022 0.000 1.063 1 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 2 Q N 3.727 123.532 119.800 0.008 0.000 2.368 2 Q HA 0.552 4.893 4.340 0.002 0.000 0.237 2 Q C -0.467 175.592 176.000 0.098 0.000 0.987 2 Q CA -0.361 55.474 55.803 0.053 0.000 0.896 2 Q CB 1.590 30.367 28.738 0.064 0.000 1.241 2 Q HN 0.406 nan 8.270 nan 0.000 0.485 3 R N -0.059 120.549 120.500 0.180 0.000 2.750 3 R HA 0.407 4.749 4.340 0.002 0.000 0.281 3 R C -0.996 175.458 176.300 0.256 0.000 0.972 3 R CA -0.524 55.688 56.100 0.186 0.000 0.912 3 R CB 2.229 32.628 30.300 0.164 0.000 1.187 3 R HN 0.449 nan 8.270 nan 0.000 0.464 4 T N 2.981 117.645 114.554 0.182 0.000 2.795 4 T HA 0.427 4.778 4.350 0.002 0.000 0.282 4 T C -2.350 172.416 174.700 0.110 0.000 0.980 4 T CA -2.237 59.960 62.100 0.162 0.000 1.012 4 T CB 1.015 69.958 68.868 0.125 0.000 0.936 4 T HN 0.298 nan 8.240 nan 0.000 0.457 5 P HA 0.189 nan 4.420 nan 0.000 0.267 5 P C -0.748 176.574 177.300 0.037 0.000 1.205 5 P CA -0.186 62.941 63.100 0.046 0.000 0.765 5 P CB 0.480 32.063 31.700 -0.196 0.000 0.828 6 K N 3.306 123.746 120.400 0.067 0.000 2.234 6 K HA 0.410 4.731 4.320 0.002 0.000 0.282 6 K C 0.154 176.775 176.600 0.036 0.000 1.039 6 K CA -0.500 55.819 56.287 0.054 0.000 0.928 6 K CB 0.536 33.078 32.500 0.071 0.000 1.039 6 K HN 0.452 nan 8.250 nan 0.000 0.470 7 I N 2.463 123.062 120.570 0.048 0.000 2.441 7 I HA 0.245 4.416 4.170 0.002 0.000 0.295 7 I C -0.279 175.920 176.117 0.137 0.000 0.994 7 I CA -0.688 60.650 61.300 0.065 0.000 1.144 7 I CB 1.673 39.692 38.000 0.030 0.000 1.314 7 I HN 0.386 nan 8.210 nan 0.000 0.445 8 Q N 4.859 124.794 119.800 0.225 0.000 2.269 8 Q HA 0.489 4.830 4.340 0.002 0.000 0.263 8 Q C -1.589 174.679 176.000 0.448 0.000 0.983 8 Q CA -0.637 55.355 55.803 0.316 0.000 0.777 8 Q CB 3.235 32.167 28.738 0.323 0.000 1.273 8 Q HN 0.459 nan 8.270 nan 0.000 0.440 9 V N 3.685 123.834 119.914 0.393 0.000 2.357 9 V HA 0.617 4.738 4.120 0.002 0.000 0.284 9 V C -0.980 175.421 176.094 0.512 0.000 1.018 9 V CA -0.727 61.774 62.300 0.335 0.000 0.841 9 V CB 0.024 31.997 31.823 0.250 0.000 0.991 9 V HN 0.699 nan 8.190 nan 0.000 0.437 10 Y N 1.739 122.123 120.300 0.140 0.000 2.558 10 Y HA 0.724 5.275 4.550 0.002 0.000 0.333 10 Y C -0.155 175.760 175.900 0.025 0.000 1.125 10 Y CA -1.368 56.854 58.100 0.203 0.000 1.039 10 Y CB 0.725 39.290 38.460 0.174 0.000 1.331 10 Y HN 0.563 nan 8.280 nan 0.000 0.456 11 S N 2.397 118.207 115.700 0.183 0.000 2.585 11 S HA 0.305 4.777 4.470 0.002 0.000 0.273 11 S C 1.022 175.681 174.600 0.099 0.000 1.339 11 S CA -0.353 57.894 58.200 0.079 0.000 1.028 11 S CB 1.892 65.277 63.200 0.308 0.000 0.906 11 S HN 1.007 nan 8.310 nan 0.000 0.528 12 R N 1.102 121.606 120.500 0.008 0.000 2.061 12 R HA -0.056 4.285 4.340 0.002 0.000 0.230 12 R C 0.231 176.389 176.300 -0.236 0.000 1.140 12 R CA 1.127 57.127 56.100 -0.168 0.000 0.940 12 R CB -0.196 29.919 30.300 -0.309 0.000 0.839 12 R HN 0.806 nan 8.270 nan 0.000 0.429 13 H N 0.104 119.253 119.070 0.133 0.000 2.533 13 H HA 0.309 4.866 4.556 0.002 0.000 0.343 13 H C -2.246 173.166 175.328 0.140 0.000 1.160 13 H CA -2.748 53.367 56.048 0.111 0.000 1.218 13 H CB 0.883 30.694 29.762 0.083 0.000 1.566 13 H HN 0.098 nan 8.280 nan 0.000 0.522 14 P HA -0.075 nan 4.420 nan 0.000 0.261 14 P C -0.391 177.034 177.300 0.207 0.000 1.165 14 P CA 0.329 63.549 63.100 0.200 0.000 0.759 14 P CB 0.200 31.985 31.700 0.142 0.000 0.772 15 A N 3.421 126.393 122.820 0.254 0.000 2.462 15 A HA 0.282 4.603 4.320 0.002 0.000 0.243 15 A C 0.293 177.974 177.584 0.163 0.000 1.076 15 A CA 0.357 52.559 52.037 0.274 0.000 0.773 15 A CB -0.213 19.057 19.000 0.451 0.000 1.010 15 A HN 0.609 nan 8.150 nan 0.000 0.493 16 E N 1.987 122.255 120.200 0.114 0.000 2.428 16 E HA 0.120 4.471 4.350 0.002 0.000 0.307 16 E C -1.340 175.279 176.600 0.032 0.000 0.902 16 E CA -0.733 55.706 56.400 0.065 0.000 0.799 16 E CB 0.497 30.222 29.700 0.042 0.000 1.351 16 E HN 0.719 nan 8.360 nan 0.000 0.392 17 N N 2.754 121.482 118.700 0.047 0.000 2.332 17 N HA 0.069 4.810 4.740 0.002 0.000 0.274 17 N C 0.934 176.444 175.510 0.000 0.000 1.351 17 N CA 1.790 54.860 53.050 0.033 0.000 0.875 17 N CB 0.830 39.345 38.487 0.047 0.000 1.140 17 N HN 0.911 nan 8.380 nan 0.000 0.489 18 G N 1.320 110.102 108.800 -0.029 0.000 2.349 18 G HA2 -0.252 3.709 3.960 0.002 0.000 0.213 18 G HA3 -0.252 3.709 3.960 0.002 0.000 0.213 18 G C -0.115 174.746 174.900 -0.065 0.000 1.044 18 G CA -0.352 44.725 45.100 -0.039 0.000 0.633 18 G HN 0.471 nan 8.290 nan 0.000 0.506 19 K N 1.763 122.123 120.400 -0.067 0.000 2.298 19 K HA 0.534 4.855 4.320 0.002 0.000 0.280 19 K C 0.560 177.080 176.600 -0.132 0.000 1.032 19 K CA 0.063 56.303 56.287 -0.079 0.000 0.958 19 K CB 1.434 33.901 32.500 -0.054 0.000 0.978 19 K HN 0.313 nan 8.250 nan 0.000 0.472 20 S N 2.089 117.713 115.700 -0.127 0.000 2.579 20 S HA 0.150 4.621 4.470 0.002 0.000 0.275 20 S C 0.066 174.580 174.600 -0.144 0.000 1.345 20 S CA -0.140 57.959 58.200 -0.169 0.000 1.031 20 S CB 0.276 63.402 63.200 -0.125 0.000 0.892 20 S HN 0.660 nan 8.310 nan 0.000 0.529 21 N N 0.719 119.289 118.700 -0.217 0.000 3.364 21 N HA 0.486 5.227 4.740 0.002 0.000 0.294 21 N C -2.181 173.325 175.510 -0.007 0.000 1.562 21 N CA -0.549 52.486 53.050 -0.025 0.000 0.862 21 N CB 0.724 39.139 38.487 -0.120 0.000 1.691 21 N HN 0.542 nan 8.380 nan 0.000 0.572 22 F N 0.959 121.020 119.950 0.186 0.000 2.539 22 F HA 0.472 5.001 4.527 0.002 0.000 0.318 22 F C -0.299 175.526 175.800 0.040 0.000 1.135 22 F CA -0.733 57.360 58.000 0.156 0.000 0.915 22 F CB 1.578 40.593 39.000 0.025 0.000 1.176 22 F HN 0.223 nan 8.300 nan 0.000 0.440 23 L N 5.181 126.353 121.223 -0.085 0.000 2.276 23 L HA 0.510 4.851 4.340 0.002 0.000 0.286 23 L C -0.919 175.744 176.870 -0.344 0.000 1.061 23 L CA -0.171 54.275 54.840 -0.656 0.000 0.807 23 L CB 0.328 41.526 42.059 -1.436 0.000 1.177 23 L HN 0.434 nan 8.230 nan 0.000 0.429 24 N N 3.783 122.215 118.700 -0.446 0.000 2.372 24 N HA 0.342 5.083 4.740 0.002 0.000 0.285 24 N C -1.377 173.960 175.510 -0.288 0.000 1.008 24 N CA -0.299 52.519 53.050 -0.387 0.000 0.880 24 N CB 1.678 39.681 38.487 -0.807 0.000 1.239 24 N HN 0.636 nan 8.380 nan 0.000 0.484 25 c N 4.635 123.220 118.600 -0.025 0.000 2.264 25 c HA 0.445 5.017 4.570 0.002 0.000 0.322 25 c C -0.733 173.517 174.090 0.268 0.000 1.210 25 c CA -0.785 55.604 56.329 0.100 0.000 1.539 25 c CB -1.565 40.970 42.510 0.042 0.000 2.167 25 c HN 0.659 nan 8.230 nan 0.000 0.463 26 Y N 6.431 126.865 120.300 0.223 0.000 2.320 26 Y HA 0.610 5.161 4.550 0.002 0.000 0.334 26 Y C -0.185 175.856 175.900 0.234 0.000 1.055 26 Y CA -0.535 57.736 58.100 0.286 0.000 1.143 26 Y CB 1.383 40.078 38.460 0.392 0.000 1.193 26 Y HN 0.667 nan 8.280 nan 0.000 0.477 27 V N 3.310 123.084 119.914 -0.233 0.000 2.540 27 V HA 0.925 5.046 4.120 0.002 0.000 0.302 27 V C -0.805 175.215 176.094 -0.123 0.000 1.035 27 V CA -0.351 61.834 62.300 -0.192 0.000 0.873 27 V CB 0.927 32.616 31.823 -0.223 0.000 0.992 27 V HN 0.903 nan 8.190 nan 0.000 0.428 28 S N 1.822 117.524 115.700 0.004 0.000 2.570 28 S HA 0.896 5.367 4.470 0.002 0.000 0.270 28 S C 0.533 175.242 174.600 0.183 0.000 1.149 28 S CA 0.098 58.361 58.200 0.105 0.000 0.837 28 S CB 1.401 64.551 63.200 -0.084 0.000 1.124 28 S HN 2.628 nan 8.310 nan 0.000 0.465 29 G N 0.519 109.367 108.800 0.081 0.000 2.195 29 G HA2 -0.180 3.781 3.960 0.002 0.000 0.246 29 G HA3 -0.180 3.781 3.960 0.002 0.000 0.246 29 G C -0.113 174.847 174.900 0.100 0.000 0.984 29 G CA 0.108 45.253 45.100 0.075 0.000 0.633 29 G HN 1.631 nan 8.290 nan 0.000 0.525 30 F N 0.079 120.052 119.950 0.038 0.000 2.370 30 F HA 0.873 5.402 4.527 0.003 0.000 0.324 30 F C 0.251 176.203 175.800 0.253 0.000 1.116 30 F CA -0.963 57.041 58.000 0.006 0.000 1.123 30 F CB 1.025 39.821 39.000 -0.341 0.000 1.238 30 F HN 0.209 nan 8.300 nan 0.000 0.536 31 H N 1.214 120.538 119.070 0.423 0.000 3.159 31 H HA 0.250 4.807 4.556 0.002 0.000 0.313 31 H C -2.977 172.611 175.328 0.433 0.000 1.071 31 H CA -1.678 54.615 56.048 0.408 0.000 1.451 31 H CB 2.207 32.087 29.762 0.195 0.000 2.075 31 H HN 0.501 nan 8.280 nan 0.000 0.443 32 P HA -0.001 nan 4.420 nan 0.000 0.271 32 P C 0.860 178.394 177.300 0.391 0.000 1.244 32 P CA 0.109 63.482 63.100 0.454 0.000 0.793 32 P CB 0.771 32.616 31.700 0.242 0.000 0.984 33 S N -1.264 114.429 115.700 -0.012 0.000 2.423 33 S HA -0.118 4.353 4.470 0.002 0.000 0.231 33 S C 0.237 174.863 174.600 0.043 0.000 1.014 33 S CA 0.437 58.465 58.200 -0.286 0.000 0.965 33 S CB -1.168 61.462 63.200 -0.950 0.000 0.785 33 S HN 0.424 nan 8.310 nan 0.000 0.495 34 D N 1.228 121.664 120.400 0.060 0.000 2.493 34 D HA 0.528 5.169 4.640 0.002 0.000 0.240 34 D C -0.478 175.884 176.300 0.104 0.000 1.142 34 D CA 0.683 54.712 54.000 0.048 0.000 0.872 34 D CB 0.479 41.295 40.800 0.026 0.000 1.173 34 D HN 0.390 nan 8.370 nan 0.000 0.467 35 I N 0.697 121.257 120.570 -0.017 0.000 2.842 35 I HA 0.160 4.331 4.170 0.002 0.000 0.297 35 I C -1.350 174.677 176.117 -0.150 0.000 1.380 35 I CA -0.639 60.593 61.300 -0.113 0.000 1.018 35 I CB 1.873 39.603 38.000 -0.450 0.000 1.311 35 I HN 0.221 nan 8.210 nan 0.000 0.439 36 E N 5.278 125.376 120.200 -0.170 0.000 2.129 36 E HA 0.518 4.869 4.350 0.002 0.000 0.268 36 E C -1.496 174.916 176.600 -0.314 0.000 0.900 36 E CA -0.578 55.712 56.400 -0.183 0.000 0.755 36 E CB 2.181 31.819 29.700 -0.103 0.000 1.117 36 E HN 0.250 nan 8.360 nan 0.000 0.410 37 V N 4.330 123.953 119.914 -0.485 0.000 2.380 37 V HA 0.222 4.343 4.120 0.002 0.000 0.286 37 V C -0.623 175.246 176.094 -0.374 0.000 1.015 37 V CA -0.949 60.968 62.300 -0.638 0.000 0.834 37 V CB 1.434 32.404 31.823 -1.421 0.000 1.009 37 V HN 0.597 nan 8.190 nan 0.000 0.428 38 D N 4.456 124.738 120.400 -0.197 0.000 2.181 38 D HA 0.609 5.250 4.640 0.002 0.000 0.248 38 D C -0.352 175.907 176.300 -0.067 0.000 1.020 38 D CA -0.285 53.662 54.000 -0.088 0.000 0.891 38 D CB 2.697 43.465 40.800 -0.055 0.000 1.187 38 D HN 0.290 nan 8.370 nan 0.000 0.443 39 L N 1.424 122.631 121.223 -0.027 0.000 2.317 39 L HA 0.461 4.803 4.340 0.002 0.000 0.281 39 L C -0.274 176.603 176.870 0.012 0.000 1.024 39 L CA -0.793 54.035 54.840 -0.019 0.000 0.810 39 L CB 1.209 43.246 42.059 -0.037 0.000 1.240 39 L HN 0.115 nan 8.230 nan 0.000 0.427 40 L N 3.686 124.934 121.223 0.040 0.000 2.322 40 L HA 0.497 4.838 4.340 0.002 0.000 0.281 40 L C -0.250 176.677 176.870 0.094 0.000 1.014 40 L CA -0.558 54.312 54.840 0.050 0.000 0.815 40 L CB 2.009 44.086 42.059 0.029 0.000 1.247 40 L HN 0.530 nan 8.230 nan 0.000 0.421 41 K N 3.888 124.306 120.400 0.030 0.000 2.339 41 K HA 0.262 4.583 4.320 0.002 0.000 0.264 41 K C 0.109 176.616 176.600 -0.154 0.000 0.986 41 K CA -0.405 55.798 56.287 -0.139 0.000 0.866 41 K CB 0.618 33.118 32.500 0.001 0.000 1.103 41 K HN 0.616 nan 8.250 nan 0.000 0.441 42 N N 2.696 121.260 118.700 -0.226 0.000 2.809 42 N HA -0.254 4.487 4.740 0.002 0.000 0.244 42 N C 0.549 176.021 175.510 -0.063 0.000 1.018 42 N CA 1.749 54.721 53.050 -0.130 0.000 0.917 42 N CB -0.743 37.676 38.487 -0.114 0.000 1.130 42 N HN 0.994 nan 8.380 nan 0.000 0.591 43 G N -1.629 107.144 108.800 -0.046 0.000 3.675 43 G HA2 -0.152 3.809 3.960 0.002 0.000 0.206 43 G HA3 -0.152 3.809 3.960 0.002 0.000 0.206 43 G C -0.320 174.572 174.900 -0.014 0.000 1.086 43 G CA -0.017 45.069 45.100 -0.022 0.000 0.894 43 G HN 0.243 nan 8.290 nan 0.000 0.412 44 E N 1.185 121.376 120.200 -0.014 0.000 2.250 44 E HA 0.491 4.842 4.350 0.002 0.000 0.265 44 E C 0.621 177.222 176.600 0.001 0.000 1.033 44 E CA -0.728 55.669 56.400 -0.006 0.000 0.888 44 E CB 1.451 31.148 29.700 -0.004 0.000 1.151 44 E HN 0.624 nan 8.360 nan 0.000 0.412 45 R N 1.134 121.635 120.500 0.002 0.000 2.694 45 R HA 0.255 4.597 4.340 0.002 0.000 0.268 45 R C -0.167 176.142 176.300 0.015 0.000 1.061 45 R CA -0.072 56.032 56.100 0.006 0.000 1.133 45 R CB 0.151 30.451 30.300 0.000 0.000 1.020 45 R HN 0.320 nan 8.270 nan 0.000 0.475 46 I N 1.973 122.554 120.570 0.019 0.000 2.336 46 I HA 0.162 4.333 4.170 0.002 0.000 0.292 46 I C 0.509 176.632 176.117 0.010 0.000 0.991 46 I CA -0.642 60.673 61.300 0.024 0.000 1.227 46 I CB 1.633 39.655 38.000 0.036 0.000 1.366 46 I HN 0.606 nan 8.210 nan 0.000 0.466 47 E N 6.570 126.775 120.200 0.008 0.000 2.398 47 E HA 0.058 4.409 4.350 0.002 0.000 0.263 47 E C -0.353 176.239 176.600 -0.013 0.000 1.046 47 E CA -0.112 56.288 56.400 -0.001 0.000 0.908 47 E CB 0.504 30.204 29.700 -0.000 0.000 0.963 47 E HN 0.407 nan 8.360 nan 0.000 0.431 48 K N -0.608 119.779 120.400 -0.021 0.000 3.939 48 K HA -0.159 4.162 4.320 0.002 0.000 0.281 48 K C -0.204 176.350 176.600 -0.077 0.000 0.981 48 K CA 0.297 56.557 56.287 -0.046 0.000 0.833 48 K CB -2.196 30.279 32.500 -0.042 0.000 1.501 48 K HN 0.390 nan 8.250 nan 0.000 0.445 49 V N -1.447 118.425 119.914 -0.070 0.000 2.546 49 V HA 0.362 4.483 4.120 0.002 0.000 0.284 49 V C 0.667 176.611 176.094 -0.249 0.000 1.050 49 V CA -0.562 61.665 62.300 -0.122 0.000 0.981 49 V CB 1.587 33.418 31.823 0.013 0.000 0.990 49 V HN 0.328 nan 8.190 nan 0.000 0.474 50 E N 3.574 123.449 120.200 -0.542 0.000 2.227 50 E HA 0.540 4.891 4.350 0.002 0.000 0.268 50 E C -0.714 175.437 176.600 -0.749 0.000 0.990 50 E CA -0.653 55.315 56.400 -0.721 0.000 0.856 50 E CB 1.414 30.614 29.700 -0.833 0.000 1.159 50 E HN 1.032 nan 8.360 nan 0.000 0.401 51 H N -1.530 117.264 119.070 -0.460 0.000 2.851 51 H HA 0.374 4.931 4.556 0.002 0.000 0.372 51 H C -0.801 174.464 175.328 -0.105 0.000 1.158 51 H CA -1.092 54.703 56.048 -0.420 0.000 1.159 51 H CB 1.264 30.371 29.762 -1.093 0.000 1.757 51 H HN 0.520 nan 8.280 nan 0.000 0.546 52 S N 2.009 117.836 115.700 0.213 0.000 2.584 52 S HA 0.000 4.472 4.470 0.002 0.000 0.270 52 S C -0.073 174.641 174.600 0.190 0.000 1.346 52 S CA -0.660 57.658 58.200 0.197 0.000 1.018 52 S CB 0.587 63.915 63.200 0.214 0.000 0.899 52 S HN 0.604 nan 8.310 nan 0.000 0.542 53 D N 0.755 121.231 120.400 0.127 0.000 2.414 53 D HA 0.147 4.788 4.640 0.002 0.000 0.242 53 D C 0.106 176.435 176.300 0.049 0.000 1.129 53 D CA -0.270 53.785 54.000 0.090 0.000 0.885 53 D CB 0.427 41.258 40.800 0.053 0.000 1.198 53 D HN 0.506 nan 8.370 nan 0.000 0.437 54 L N 1.813 123.049 121.223 0.022 0.000 2.513 54 L HA 0.138 4.479 4.340 0.002 0.000 0.272 54 L C 0.137 176.986 176.870 -0.036 0.000 1.187 54 L CA 1.000 55.826 54.840 -0.024 0.000 0.895 54 L CB 0.423 42.438 42.059 -0.073 0.000 1.147 54 L HN 0.258 nan 8.230 nan 0.000 0.483 55 S N 3.792 119.399 115.700 -0.156 0.000 2.638 55 S HA 0.818 5.289 4.470 0.002 0.000 0.274 55 S C -1.221 173.128 174.600 -0.419 0.000 1.157 55 S CA -0.600 57.397 58.200 -0.339 0.000 0.826 55 S CB 0.908 63.823 63.200 -0.475 0.000 1.139 55 S HN 0.490 nan 8.310 nan 0.000 0.474 56 F N -0.129 119.627 119.950 -0.324 0.000 2.599 56 F HA 0.832 5.360 4.527 0.001 0.000 0.311 56 F C 0.016 175.787 175.800 -0.049 0.000 1.076 56 F CA -0.882 56.926 58.000 -0.320 0.000 0.937 56 F CB 1.012 39.675 39.000 -0.562 0.000 1.282 56 F HN 0.391 nan 8.300 nan 0.000 0.460 57 S N 0.881 116.739 115.700 0.264 0.000 2.641 57 S HA 0.201 4.672 4.470 0.002 0.000 0.261 57 S C 1.038 175.629 174.600 -0.015 0.000 1.257 57 S CA -0.798 57.499 58.200 0.161 0.000 0.983 57 S CB 0.807 64.083 63.200 0.127 0.000 0.990 57 S HN 0.732 nan 8.310 nan 0.000 0.572 58 K N 1.061 121.394 120.400 -0.112 0.000 2.362 58 K HA -0.134 4.187 4.320 0.002 0.000 0.202 58 K C 0.693 177.006 176.600 -0.478 0.000 1.045 58 K CA 1.369 57.498 56.287 -0.264 0.000 0.936 58 K CB -0.157 32.241 32.500 -0.170 0.000 0.747 58 K HN 0.583 nan 8.250 nan 0.000 0.467 59 D N -1.996 118.189 120.400 -0.359 0.000 2.501 59 D HA -0.047 4.594 4.640 0.002 0.000 0.226 59 D C -0.301 175.857 176.300 -0.236 0.000 1.198 59 D CA -0.388 53.409 54.000 -0.338 0.000 0.830 59 D CB -0.335 40.404 40.800 -0.102 0.000 1.014 59 D HN 0.310 nan 8.370 nan 0.000 0.496 60 W N 0.563 121.797 121.300 -0.110 0.000 1.628 60 W HA -0.278 4.382 4.660 0.000 0.000 0.245 60 W C 0.388 176.632 176.519 -0.460 0.000 0.995 60 W CA 0.446 57.564 57.345 -0.378 0.000 0.424 60 W CB -2.317 26.952 29.460 -0.318 0.000 2.004 60 W HN 0.205 nan 8.180 nan 0.000 1.271 61 S N 0.939 116.575 115.700 -0.106 0.000 2.523 61 S HA 0.593 5.064 4.470 0.002 0.000 0.275 61 S C -0.190 174.199 174.600 -0.352 0.000 1.281 61 S CA -0.717 57.362 58.200 -0.203 0.000 1.050 61 S CB 0.689 63.858 63.200 -0.052 0.000 0.937 61 S HN 0.066 nan 8.310 nan 0.000 0.492 62 F N 2.078 121.728 119.950 -0.499 0.000 2.406 62 F HA 0.496 5.025 4.527 0.002 0.000 0.327 62 F C 0.400 175.819 175.800 -0.634 0.000 1.153 62 F CA -0.545 57.071 58.000 -0.639 0.000 1.218 62 F CB 0.520 39.001 39.000 -0.864 0.000 1.215 62 F HN 0.747 nan 8.300 nan 0.000 0.570 63 Y N -0.629 119.688 120.300 0.028 0.000 2.553 63 Y HA 0.869 5.420 4.550 0.001 0.000 0.347 63 Y C -1.800 174.288 175.900 0.313 0.000 1.019 63 Y CA -1.916 56.280 58.100 0.159 0.000 1.032 63 Y CB 1.154 39.682 38.460 0.114 0.000 1.284 63 Y HN 0.451 nan 8.280 nan 0.000 0.466 64 L N 2.748 124.270 121.223 0.497 0.000 2.465 64 L HA 0.542 4.884 4.340 0.002 0.000 0.257 64 L C -1.751 175.403 176.870 0.473 0.000 0.988 64 L CA -1.061 54.026 54.840 0.412 0.000 0.827 64 L CB 2.717 44.978 42.059 0.336 0.000 1.397 64 L HN 0.721 nan 8.230 nan 0.000 0.410 65 L N 1.580 123.051 121.223 0.414 0.000 2.319 65 L HA 0.520 4.861 4.340 0.002 0.000 0.281 65 L C -1.496 175.557 176.870 0.306 0.000 1.005 65 L CA 0.012 55.118 54.840 0.442 0.000 0.828 65 L CB 0.991 43.277 42.059 0.378 0.000 1.227 65 L HN 0.266 nan 8.230 nan 0.000 0.415 66 Y N 5.840 126.267 120.300 0.211 0.000 2.385 66 Y HA 0.476 5.027 4.550 0.002 0.000 0.341 66 Y C -0.550 175.420 175.900 0.117 0.000 0.965 66 Y CA -0.314 57.863 58.100 0.129 0.000 1.180 66 Y CB 0.671 39.155 38.460 0.040 0.000 1.139 66 Y HN 0.566 nan 8.280 nan 0.000 0.502 67 Y N 0.018 120.376 120.300 0.097 0.000 2.524 67 Y HA 0.882 5.433 4.550 0.002 0.000 0.344 67 Y C -0.642 175.314 175.900 0.094 0.000 1.012 67 Y CA -1.212 56.931 58.100 0.071 0.000 1.068 67 Y CB 2.006 40.515 38.460 0.082 0.000 1.249 67 Y HN 0.419 nan 8.280 nan 0.000 0.468 68 T N 2.020 116.682 114.554 0.181 0.000 2.923 68 T HA 0.230 4.581 4.350 0.002 0.000 0.311 68 T C -1.467 173.226 174.700 -0.011 0.000 1.183 68 T CA -0.779 61.347 62.100 0.043 0.000 1.020 68 T CB 1.424 70.251 68.868 -0.069 0.000 1.165 68 T HN 0.783 nan 8.240 nan 0.000 0.482 69 E N 2.815 122.898 120.200 -0.194 0.000 2.257 69 E HA 0.413 4.765 4.350 0.002 0.000 0.278 69 E C -0.819 175.718 176.600 -0.104 0.000 1.049 69 E CA 0.019 56.158 56.400 -0.435 0.000 0.876 69 E CB 0.515 29.919 29.700 -0.493 0.000 1.035 69 E HN 0.439 nan 8.360 nan 0.000 0.419 70 F N -0.226 119.512 119.950 -0.354 0.000 2.664 70 F HA 0.570 5.098 4.527 0.002 0.000 0.317 70 F C -1.130 174.541 175.800 -0.215 0.000 1.108 70 F CA -1.170 56.669 58.000 -0.269 0.000 0.957 70 F CB 1.406 40.163 39.000 -0.404 0.000 1.365 70 F HN -0.019 nan 8.300 nan 0.000 0.475 71 T N 3.334 117.539 114.554 -0.583 0.000 2.930 71 T HA 0.441 4.793 4.350 0.002 0.000 0.313 71 T C -2.918 171.529 174.700 -0.423 0.000 1.019 71 T CA -1.046 60.698 62.100 -0.594 0.000 1.004 71 T CB 1.326 70.047 68.868 -0.245 0.000 0.987 71 T HN 0.496 nan 8.240 nan 0.000 0.456 72 P HA 0.301 nan 4.420 nan 0.000 0.269 72 P C -0.208 177.171 177.300 0.131 0.000 1.215 72 P CA -0.146 62.986 63.100 0.053 0.000 0.780 72 P CB 0.622 32.443 31.700 0.202 0.000 0.898 73 T N -2.718 111.985 114.554 0.249 0.000 2.864 73 T HA 0.277 4.628 4.350 0.002 0.000 0.289 73 T C 0.937 175.738 174.700 0.167 0.000 1.082 73 T CA -0.695 61.500 62.100 0.157 0.000 1.009 73 T CB 1.862 70.805 68.868 0.126 0.000 1.234 73 T HN 0.405 nan 8.240 nan 0.000 0.526 74 E N 0.300 120.562 120.200 0.104 0.000 2.028 74 E HA -0.108 4.243 4.350 0.002 0.000 0.191 74 E C 1.815 178.461 176.600 0.077 0.000 0.988 74 E CA 0.998 57.446 56.400 0.081 0.000 0.799 74 E CB 0.005 29.734 29.700 0.049 0.000 0.755 74 E HN 0.556 nan 8.360 nan 0.000 0.447 75 K N 0.532 120.971 120.400 0.064 0.000 2.103 75 K HA -0.055 4.266 4.320 0.002 0.000 0.204 75 K C 0.331 176.956 176.600 0.041 0.000 1.052 75 K CA 0.414 56.727 56.287 0.042 0.000 0.945 75 K CB -0.052 32.465 32.500 0.028 0.000 0.722 75 K HN 0.133 nan 8.250 nan 0.000 0.443 76 D N 1.886 122.326 120.400 0.067 0.000 2.449 76 D HA 0.010 4.651 4.640 0.002 0.000 0.236 76 D C -0.239 176.071 176.300 0.017 0.000 1.149 76 D CA 0.884 54.888 54.000 0.005 0.000 0.878 76 D CB 0.649 41.483 40.800 0.058 0.000 1.198 76 D HN 0.058 nan 8.370 nan 0.000 0.446 77 E N 0.704 120.818 120.200 -0.143 0.000 2.272 77 E HA 0.343 4.694 4.350 0.002 0.000 0.269 77 E C -1.040 175.453 176.600 -0.178 0.000 0.877 77 E CA -0.704 55.682 56.400 -0.024 0.000 0.755 77 E CB 1.584 31.289 29.700 0.009 0.000 1.192 77 E HN 0.319 nan 8.360 nan 0.000 0.422 78 Y N 0.245 120.733 120.300 0.313 0.000 2.524 78 Y HA 0.741 5.292 4.550 0.002 0.000 0.344 78 Y C -0.019 176.003 175.900 0.203 0.000 1.012 78 Y CA -0.701 57.527 58.100 0.214 0.000 1.068 78 Y CB 2.347 40.877 38.460 0.115 0.000 1.249 78 Y HN 0.575 nan 8.280 nan 0.000 0.468 79 A N 0.553 123.520 122.820 0.246 0.000 2.606 79 A HA 0.618 4.939 4.320 0.002 0.000 0.293 79 A C -1.796 175.837 177.584 0.082 0.000 1.082 79 A CA -0.768 51.367 52.037 0.162 0.000 0.685 79 A CB 1.010 20.073 19.000 0.106 0.000 1.284 79 A HN 0.877 nan 8.150 nan 0.000 0.408 80 c N 1.389 120.025 118.600 0.060 0.000 2.303 80 c HA 0.813 5.384 4.570 0.002 0.000 0.326 80 c C 0.183 174.264 174.090 -0.016 0.000 1.285 80 c CA -0.467 55.864 56.329 0.003 0.000 1.675 80 c CB 0.036 42.548 42.510 0.003 0.000 2.289 80 c HN 0.852 nan 8.230 nan 0.000 0.512 81 R N 5.155 125.625 120.500 -0.050 0.000 2.288 81 R HA 0.691 5.032 4.340 0.002 0.000 0.326 81 R C -1.605 174.629 176.300 -0.110 0.000 0.959 81 R CA -0.323 55.742 56.100 -0.058 0.000 0.834 81 R CB 1.228 31.503 30.300 -0.041 0.000 1.157 81 R HN 0.696 nan 8.270 nan 0.000 0.470 82 V N 4.482 124.332 119.914 -0.107 0.000 2.513 82 V HA 0.386 4.507 4.120 0.002 0.000 0.299 82 V C -0.473 175.561 176.094 -0.100 0.000 1.035 82 V CA -0.845 61.363 62.300 -0.153 0.000 0.889 82 V CB 1.826 33.543 31.823 -0.176 0.000 0.988 82 V HN 0.717 nan 8.190 nan 0.000 0.440 83 N N 2.550 121.188 118.700 -0.103 0.000 2.238 83 N HA 0.521 5.262 4.740 0.002 0.000 0.302 83 N C -1.244 174.279 175.510 0.022 0.000 1.072 83 N CA -0.431 52.596 53.050 -0.037 0.000 0.792 83 N CB 1.914 40.379 38.487 -0.037 0.000 1.425 83 N HN 0.908 nan 8.380 nan 0.000 0.478 84 H N 0.960 119.986 119.070 -0.073 0.000 2.966 84 H HA 0.270 4.827 4.556 0.002 0.000 0.330 84 H C -0.001 175.321 175.328 -0.010 0.000 1.292 84 H CA -0.631 55.388 56.048 -0.048 0.000 1.127 84 H CB 1.974 31.715 29.762 -0.035 0.000 1.863 84 H HN 0.229 nan 8.280 nan 0.000 0.543 85 V N 1.211 120.830 119.914 -0.491 0.000 2.548 85 V HA -0.168 3.953 4.120 0.002 0.000 0.249 85 V C 2.090 178.098 176.094 -0.143 0.000 1.055 85 V CA 2.660 64.784 62.300 -0.293 0.000 1.065 85 V CB -0.542 31.094 31.823 -0.312 0.000 0.681 85 V HN 0.934 nan 8.190 nan 0.000 0.462 86 T N -1.720 112.784 114.554 -0.082 0.000 3.113 86 T HA 0.102 4.453 4.350 0.002 0.000 0.263 86 T C 0.593 175.343 174.700 0.083 0.000 1.143 86 T CA 0.388 62.537 62.100 0.083 0.000 1.090 86 T CB -0.399 68.609 68.868 0.234 0.000 0.922 86 T HN 0.329 nan 8.240 nan 0.000 0.521 87 L N 2.238 123.506 121.223 0.075 0.000 2.282 87 L HA 0.386 4.727 4.340 0.002 0.000 0.288 87 L C 1.508 178.391 176.870 0.022 0.000 1.033 87 L CA -0.575 54.297 54.840 0.054 0.000 0.807 87 L CB 1.841 43.937 42.059 0.062 0.000 1.209 87 L HN 0.189 nan 8.230 nan 0.000 0.423 88 S N 1.710 117.421 115.700 0.017 0.000 2.425 88 S HA 0.109 4.580 4.470 0.002 0.000 0.225 88 S C 0.615 175.218 174.600 0.005 0.000 1.024 88 S CA 0.118 58.323 58.200 0.008 0.000 0.951 88 S CB 0.228 63.433 63.200 0.008 0.000 0.796 88 S HN 0.595 nan 8.310 nan 0.000 0.498 89 Q N 1.470 121.275 119.800 0.007 0.000 2.331 89 Q HA 0.531 4.872 4.340 0.002 0.000 0.272 89 Q C -3.111 172.891 176.000 0.003 0.000 1.062 89 Q CA -2.254 53.551 55.803 0.003 0.000 0.806 89 Q CB 1.741 30.481 28.738 0.003 0.000 1.312 89 Q HN 0.123 nan 8.270 nan 0.000 0.431 90 P HA -0.023 nan 4.420 nan 0.000 0.263 90 P C -0.505 176.790 177.300 -0.009 0.000 1.175 90 P CA 0.343 63.435 63.100 -0.012 0.000 0.761 90 P CB 0.582 32.270 31.700 -0.020 0.000 0.794 91 K N 3.277 123.669 120.400 -0.013 0.000 2.201 91 K HA 0.398 4.719 4.320 0.002 0.000 0.278 91 K C -0.453 176.143 176.600 -0.007 0.000 1.027 91 K CA -0.488 55.796 56.287 -0.006 0.000 0.909 91 K CB 0.264 32.762 32.500 -0.003 0.000 1.062 91 K HN 0.377 nan 8.250 nan 0.000 0.465 92 I N 4.139 124.712 120.570 0.005 0.000 2.355 92 I HA 0.238 4.409 4.170 0.002 0.000 0.288 92 I C -0.788 175.347 176.117 0.030 0.000 0.999 92 I CA -1.105 60.203 61.300 0.013 0.000 1.163 92 I CB 1.678 39.686 38.000 0.013 0.000 1.316 92 I HN 0.123 nan 8.210 nan 0.000 0.454 93 V N 6.022 125.961 119.914 0.043 0.000 2.334 93 V HA 0.313 4.434 4.120 0.002 0.000 0.281 93 V C 0.202 176.358 176.094 0.104 0.000 1.016 93 V CA -0.943 61.399 62.300 0.070 0.000 0.832 93 V CB 1.044 32.916 31.823 0.081 0.000 0.999 93 V HN 0.639 nan 8.190 nan 0.000 0.439 94 K N 3.509 123.970 120.400 0.101 0.000 2.350 94 K HA 0.145 4.466 4.320 0.002 0.000 0.279 94 K C -0.422 176.298 176.600 0.201 0.000 1.027 94 K CA -0.299 56.068 56.287 0.133 0.000 0.969 94 K CB 0.984 33.532 32.500 0.079 0.000 0.954 94 K HN 0.724 nan 8.250 nan 0.000 0.474 95 W N 4.583 125.931 121.300 0.081 0.000 2.388 95 W HA 0.085 4.746 4.660 0.002 0.000 0.308 95 W C -0.621 175.963 176.519 0.109 0.000 1.263 95 W CA -0.488 56.915 57.345 0.097 0.000 1.286 95 W CB 0.292 29.807 29.460 0.092 0.000 1.294 95 W HN 0.488 nan 8.180 nan 0.000 0.493 96 D N 5.072 125.255 120.400 -0.362 0.000 2.303 96 D HA 0.180 4.822 4.640 0.002 0.000 0.236 96 D C 1.481 177.388 176.300 -0.657 0.000 1.068 96 D CA -0.577 53.129 54.000 -0.490 0.000 0.830 96 D CB 1.222 41.917 40.800 -0.176 0.000 1.109 96 D HN 0.606 nan 8.370 nan 0.000 0.496 97 R N 2.144 122.166 120.500 -0.798 0.000 2.285 97 R HA -0.028 4.314 4.340 0.002 0.000 0.213 97 R C -0.271 175.984 176.300 -0.075 0.000 1.068 97 R CA 0.764 56.624 56.100 -0.400 0.000 1.004 97 R CB -0.009 30.098 30.300 -0.321 0.000 0.873 97 R HN 0.256 nan 8.270 nan 0.000 0.467 98 D N 0.294 120.636 120.400 -0.097 0.000 2.339 98 D HA 0.158 4.800 4.640 0.002 0.000 0.217 98 D C 0.519 176.826 176.300 0.012 0.000 1.050 98 D CA 0.656 54.642 54.000 -0.023 0.000 0.856 98 D CB 0.262 41.040 40.800 -0.037 0.000 0.922 98 D HN 0.305 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.621 119.600 0.035 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411