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 3kpm_1_B 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 0.000 176.150 176.117 0.054 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.006 38.000 0.011 0.000 1.214 2 Q N 2.471 122.324 119.800 0.090 0.000 2.337 2 Q HA 0.624 4.982 4.340 0.030 0.000 0.270 2 Q C -1.071 175.039 176.000 0.184 0.000 1.043 2 Q CA -0.586 55.321 55.803 0.173 0.000 0.794 2 Q CB 3.109 31.941 28.738 0.157 0.000 1.281 2 Q HN 0.119 nan 8.270 nan 0.000 0.446 3 R N 0.938 121.597 120.500 0.265 0.000 2.437 3 R HA 0.388 4.746 4.340 0.030 0.000 0.310 3 R C -0.495 175.929 176.300 0.207 0.000 0.955 3 R CA -0.490 55.735 56.100 0.209 0.000 0.851 3 R CB 2.103 32.514 30.300 0.187 0.000 1.161 3 R HN 0.407 nan 8.270 nan 0.000 0.446 4 T N 4.176 118.810 114.554 0.133 0.000 2.907 4 T HA 0.261 4.629 4.350 0.030 0.000 0.298 4 T C -2.126 172.582 174.700 0.013 0.000 1.017 4 T CA -1.673 60.463 62.100 0.059 0.000 1.118 4 T CB 0.695 69.608 68.868 0.076 0.000 0.948 4 T HN 0.330 nan 8.240 nan 0.000 0.531 5 P HA 0.213 nan 4.420 nan 0.000 0.271 5 P C -0.729 176.580 177.300 0.015 0.000 1.216 5 P CA -0.288 62.801 63.100 -0.019 0.000 0.771 5 P CB 0.557 32.101 31.700 -0.260 0.000 0.864 6 K N 2.725 123.162 120.400 0.062 0.000 2.237 6 K HA 0.475 4.813 4.320 0.030 0.000 0.270 6 K C 0.086 176.710 176.600 0.039 0.000 1.015 6 K CA -0.332 55.986 56.287 0.051 0.000 0.949 6 K CB 0.427 32.966 32.500 0.064 0.000 0.976 6 K HN 0.445 nan 8.250 nan 0.000 0.472 7 I N 2.104 122.709 120.570 0.059 0.000 2.534 7 I HA 0.193 4.381 4.170 0.030 0.000 0.288 7 I C -0.771 175.434 176.117 0.148 0.000 1.077 7 I CA -0.666 60.682 61.300 0.080 0.000 1.051 7 I CB 2.032 40.057 38.000 0.043 0.000 1.234 7 I HN 0.418 nan 8.210 nan 0.000 0.425 8 Q N 5.158 125.107 119.800 0.248 0.000 2.323 8 Q HA 0.682 5.040 4.340 0.030 0.000 0.271 8 Q C -1.444 174.832 176.000 0.460 0.000 1.048 8 Q CA -0.900 55.103 55.803 0.334 0.000 0.792 8 Q CB 3.650 32.589 28.738 0.335 0.000 1.280 8 Q HN 0.394 nan 8.270 nan 0.000 0.441 9 V N 3.311 123.482 119.914 0.429 0.000 2.487 9 V HA 0.659 4.797 4.120 0.030 0.000 0.298 9 V C -1.052 175.382 176.094 0.566 0.000 1.028 9 V CA -0.712 61.803 62.300 0.359 0.000 0.860 9 V CB 0.579 32.557 31.823 0.257 0.000 0.991 9 V HN 0.785 nan 8.190 nan 0.000 0.427 10 Y N 1.491 121.921 120.300 0.217 0.000 2.741 10 Y HA 0.756 5.322 4.550 0.027 0.000 0.339 10 Y C -0.391 175.551 175.900 0.071 0.000 1.226 10 Y CA -1.191 57.090 58.100 0.301 0.000 1.072 10 Y CB 0.885 39.478 38.460 0.223 0.000 1.331 10 Y HN 0.580 nan 8.280 nan 0.000 0.453 11 S N 0.753 116.638 115.700 0.307 0.000 2.651 11 S HA 0.470 4.958 4.470 0.030 0.000 0.291 11 S C 0.718 175.422 174.600 0.173 0.000 1.141 11 S CA -0.514 57.767 58.200 0.135 0.000 1.027 11 S CB 2.221 65.614 63.200 0.322 0.000 1.043 11 S HN 1.024 nan 8.310 nan 0.000 0.530 12 R N 0.504 121.029 120.500 0.042 0.000 2.075 12 R HA -0.036 4.321 4.340 0.030 0.000 0.232 12 R C 0.102 176.251 176.300 -0.253 0.000 1.126 12 R CA 1.180 57.185 56.100 -0.158 0.000 0.963 12 R CB -0.155 29.937 30.300 -0.347 0.000 0.858 12 R HN 0.778 nan 8.270 nan 0.000 0.435 13 H N -0.535 118.635 119.070 0.167 0.000 2.670 13 H HA 0.351 4.925 4.556 0.031 0.000 0.361 13 H C -2.348 173.077 175.328 0.163 0.000 1.169 13 H CA -2.881 53.247 56.048 0.134 0.000 1.198 13 H CB 1.130 30.953 29.762 0.103 0.000 1.700 13 H HN 0.015 nan 8.280 nan 0.000 0.542 14 P HA 0.002 nan 4.420 nan 0.000 0.264 14 P C -0.506 176.926 177.300 0.220 0.000 1.183 14 P CA 0.089 63.316 63.100 0.212 0.000 0.763 14 P CB 0.303 32.089 31.700 0.144 0.000 0.807 15 A N 2.940 125.917 122.820 0.262 0.000 2.450 15 A HA 0.245 4.583 4.320 0.030 0.000 0.255 15 A C 0.235 177.911 177.584 0.152 0.000 1.096 15 A CA 0.115 52.317 52.037 0.275 0.000 0.778 15 A CB -0.236 19.055 19.000 0.484 0.000 1.031 15 A HN 0.599 nan 8.150 nan 0.000 0.494 16 E N 2.931 123.186 120.200 0.091 0.000 2.281 16 E HA 0.155 4.523 4.350 0.030 0.000 0.266 16 E C -1.040 175.571 176.600 0.018 0.000 0.893 16 E CA -0.822 55.607 56.400 0.048 0.000 0.798 16 E CB 0.703 30.418 29.700 0.025 0.000 1.245 16 E HN 0.756 nan 8.360 nan 0.000 0.410 17 N N 2.254 120.976 118.700 0.036 0.000 2.359 17 N HA 0.024 4.782 4.740 0.030 0.000 0.261 17 N C 0.931 176.437 175.510 -0.007 0.000 1.267 17 N CA 1.762 54.827 53.050 0.026 0.000 0.864 17 N CB 0.950 39.464 38.487 0.044 0.000 1.063 17 N HN 0.916 nan 8.380 nan 0.000 0.474 18 G N 0.928 109.709 108.800 -0.031 0.000 2.179 18 G HA2 -0.311 3.667 3.960 0.030 0.000 0.260 18 G HA3 -0.311 3.667 3.960 0.030 0.000 0.260 18 G C 0.241 175.102 174.900 -0.065 0.000 0.977 18 G CA 0.482 45.558 45.100 -0.040 0.000 0.641 18 G HN 0.588 nan 8.290 nan 0.000 0.533 19 K N 1.182 121.529 120.400 -0.089 0.000 2.265 19 K HA 0.623 4.961 4.320 0.030 0.000 0.267 19 K C 0.529 177.032 176.600 -0.162 0.000 0.994 19 K CA 0.036 56.267 56.287 -0.094 0.000 0.860 19 K CB 1.233 33.696 32.500 -0.060 0.000 1.099 19 K HN 0.178 nan 8.250 nan 0.000 0.448 20 S N 3.605 119.219 115.700 -0.142 0.000 2.560 20 S HA 0.134 4.621 4.470 0.030 0.000 0.284 20 S C -0.229 174.292 174.600 -0.133 0.000 1.327 20 S CA -0.051 58.041 58.200 -0.181 0.000 1.055 20 S CB 0.099 63.226 63.200 -0.122 0.000 0.868 20 S HN 0.753 nan 8.310 nan 0.000 0.506 21 N N 1.748 120.330 118.700 -0.197 0.000 3.344 21 N HA 0.495 5.253 4.740 0.030 0.000 0.296 21 N C -2.081 173.479 175.510 0.082 0.000 1.571 21 N CA -0.568 52.503 53.050 0.036 0.000 0.844 21 N CB 0.768 39.197 38.487 -0.097 0.000 1.718 21 N HN 0.518 nan 8.380 nan 0.000 0.589 22 F N 0.884 120.963 119.950 0.215 0.000 2.529 22 F HA 0.496 5.041 4.527 0.029 0.000 0.320 22 F C -0.102 175.674 175.800 -0.041 0.000 1.118 22 F CA -0.745 57.339 58.000 0.139 0.000 0.915 22 F CB 1.582 40.586 39.000 0.008 0.000 1.161 22 F HN 0.220 nan 8.300 nan 0.000 0.445 23 L N 5.064 126.114 121.223 -0.288 0.000 2.275 23 L HA 0.514 4.872 4.340 0.030 0.000 0.288 23 L C -0.928 175.703 176.870 -0.398 0.000 1.046 23 L CA -0.171 54.158 54.840 -0.851 0.000 0.805 23 L CB 0.311 41.456 42.059 -1.525 0.000 1.193 23 L HN 0.448 nan 8.230 nan 0.000 0.426 24 N N 3.699 122.101 118.700 -0.497 0.000 2.321 24 N HA 0.410 5.168 4.740 0.030 0.000 0.299 24 N C -1.461 173.827 175.510 -0.369 0.000 1.048 24 N CA -0.321 52.460 53.050 -0.449 0.000 0.836 24 N CB 1.881 39.809 38.487 -0.932 0.000 1.269 24 N HN 0.633 nan 8.380 nan 0.000 0.486 25 c N 3.719 122.290 118.600 -0.049 0.000 2.344 25 c HA 0.437 5.025 4.570 0.030 0.000 0.326 25 c C -1.022 173.256 174.090 0.312 0.000 1.201 25 c CA -0.757 55.634 56.329 0.103 0.000 1.410 25 c CB -1.262 41.285 42.510 0.061 0.000 2.070 25 c HN 0.671 nan 8.230 nan 0.000 0.445 26 Y N 6.665 127.127 120.300 0.270 0.000 2.353 26 Y HA 0.581 5.152 4.550 0.035 0.000 0.340 26 Y C -0.086 175.982 175.900 0.280 0.000 0.972 26 Y CA -0.585 57.714 58.100 0.332 0.000 1.157 26 Y CB 1.254 39.967 38.460 0.422 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.495 27 V N 3.681 123.572 119.914 -0.038 0.000 2.459 27 V HA 0.928 5.066 4.120 0.030 0.000 0.295 27 V C -0.520 175.561 176.094 -0.022 0.000 1.029 27 V CA -0.308 61.966 62.300 -0.044 0.000 0.874 27 V CB 0.813 32.601 31.823 -0.059 0.000 0.985 27 V HN 0.835 nan 8.190 nan 0.000 0.438 28 S N 1.861 117.588 115.700 0.045 0.000 2.607 28 S HA 0.855 5.343 4.470 0.030 0.000 0.273 28 S C 0.585 175.305 174.600 0.200 0.000 1.148 28 S CA 0.011 58.252 58.200 0.069 0.000 0.833 28 S CB 1.291 64.347 63.200 -0.242 0.000 1.130 28 S HN 2.627 nan 8.310 nan 0.000 0.470 29 G N 0.316 109.175 108.800 0.097 0.000 2.148 29 G HA2 -0.186 3.792 3.960 0.030 0.000 0.254 29 G HA3 -0.186 3.792 3.960 0.030 0.000 0.254 29 G C -0.216 174.763 174.900 0.132 0.000 0.981 29 G CA 0.538 45.692 45.100 0.090 0.000 0.670 29 G HN 1.674 nan 8.290 nan 0.000 0.528 30 F N -0.622 119.381 119.950 0.087 0.000 2.432 30 F HA 0.907 5.450 4.527 0.027 0.000 0.329 30 F C 0.047 176.028 175.800 0.301 0.000 1.076 30 F CA -1.681 56.346 58.000 0.045 0.000 1.018 30 F CB 1.503 40.344 39.000 -0.266 0.000 1.201 30 F HN 0.167 nan 8.300 nan 0.000 0.489 31 H N 1.872 121.183 119.070 0.400 0.000 3.087 31 H HA 0.323 4.894 4.556 0.026 0.000 0.348 31 H C -3.016 172.593 175.328 0.468 0.000 1.092 31 H CA -1.516 54.793 56.048 0.435 0.000 1.285 31 H CB 3.137 33.031 29.762 0.220 0.000 1.875 31 H HN 0.489 nan 8.280 nan 0.000 0.512 32 P HA 0.038 nan 4.420 nan 0.000 0.293 32 P C 0.642 178.045 177.300 0.172 0.000 1.298 32 P CA -0.069 63.125 63.100 0.156 0.000 0.757 32 P CB 0.921 32.681 31.700 0.099 0.000 1.262 33 S N -2.614 112.922 115.700 -0.273 0.000 2.470 33 S HA -0.005 4.483 4.470 0.030 0.000 0.225 33 S C 0.528 175.119 174.600 -0.015 0.000 1.006 33 S CA 0.213 58.115 58.200 -0.498 0.000 0.934 33 S CB -0.892 61.557 63.200 -1.252 0.000 0.778 33 S HN 0.298 nan 8.310 nan 0.000 0.517 34 D N 1.685 122.066 120.400 -0.033 0.000 2.450 34 D HA 0.447 5.105 4.640 0.030 0.000 0.247 34 D C -0.533 175.778 176.300 0.018 0.000 1.162 34 D CA 0.588 54.569 54.000 -0.032 0.000 0.879 34 D CB 0.663 41.419 40.800 -0.074 0.000 1.163 34 D HN 0.413 nan 8.370 nan 0.000 0.472 35 I N 1.138 121.681 120.570 -0.045 0.000 2.775 35 I HA 0.164 4.352 4.170 0.030 0.000 0.295 35 I C -1.270 174.760 176.117 -0.146 0.000 1.287 35 I CA -0.663 60.561 61.300 -0.127 0.000 1.029 35 I CB 2.157 39.908 38.000 -0.415 0.000 1.282 35 I HN 0.124 nan 8.210 nan 0.000 0.426 36 E N 5.883 125.982 120.200 -0.169 0.000 2.145 36 E HA 0.646 5.013 4.350 0.030 0.000 0.270 36 E C -1.880 174.547 176.600 -0.288 0.000 0.906 36 E CA -0.617 55.673 56.400 -0.182 0.000 0.761 36 E CB 1.885 31.512 29.700 -0.122 0.000 1.116 36 E HN 0.386 nan 8.360 nan 0.000 0.408 37 V N 4.799 124.443 119.914 -0.449 0.000 2.525 37 V HA 0.348 4.486 4.120 0.030 0.000 0.299 37 V C -0.821 174.984 176.094 -0.482 0.000 1.034 37 V CA -0.920 61.002 62.300 -0.630 0.000 0.863 37 V CB 1.928 32.975 31.823 -1.292 0.000 0.999 37 V HN 0.712 nan 8.190 nan 0.000 0.423 38 D N 4.119 124.352 120.400 -0.278 0.000 2.350 38 D HA 0.589 5.247 4.640 0.030 0.000 0.245 38 D C -0.630 175.601 176.300 -0.114 0.000 1.036 38 D CA -0.304 53.604 54.000 -0.154 0.000 0.848 38 D CB 2.941 43.684 40.800 -0.095 0.000 1.307 38 D HN 0.302 nan 8.370 nan 0.000 0.469 39 L N 1.849 123.034 121.223 -0.063 0.000 2.307 39 L HA 0.456 4.814 4.340 0.030 0.000 0.282 39 L C -0.278 176.588 176.870 -0.006 0.000 1.051 39 L CA -0.639 54.181 54.840 -0.034 0.000 0.804 39 L CB 0.967 43.005 42.059 -0.035 0.000 1.197 39 L HN 0.116 nan 8.230 nan 0.000 0.431 40 L N 3.777 125.009 121.223 0.014 0.000 2.346 40 L HA 0.550 4.908 4.340 0.030 0.000 0.276 40 L C -0.367 176.498 176.870 -0.008 0.000 1.006 40 L CA -0.666 54.176 54.840 0.002 0.000 0.817 40 L CB 1.886 43.938 42.059 -0.012 0.000 1.272 40 L HN 0.504 nan 8.230 nan 0.000 0.421 41 K N 3.478 123.828 120.400 -0.082 0.000 2.394 41 K HA 0.280 4.618 4.320 0.030 0.000 0.260 41 K C -0.330 176.138 176.600 -0.220 0.000 0.967 41 K CA -0.481 55.626 56.287 -0.300 0.000 0.855 41 K CB 0.663 33.046 32.500 -0.196 0.000 1.101 41 K HN 0.653 nan 8.250 nan 0.000 0.433 42 N N 3.397 121.947 118.700 -0.250 0.000 2.716 42 N HA -0.232 4.526 4.740 0.030 0.000 0.250 42 N C 0.541 176.006 175.510 -0.076 0.000 1.033 42 N CA 1.478 54.448 53.050 -0.133 0.000 0.727 42 N CB -1.173 37.246 38.487 -0.113 0.000 0.950 42 N HN 1.119 nan 8.380 nan 0.000 0.541 43 G N -1.117 107.645 108.800 -0.063 0.000 2.225 43 G HA2 -0.318 3.660 3.960 0.030 0.000 0.254 43 G HA3 -0.318 3.660 3.960 0.030 0.000 0.254 43 G C -0.149 174.731 174.900 -0.034 0.000 0.988 43 G CA 0.639 45.717 45.100 -0.037 0.000 0.625 43 G HN 0.554 nan 8.290 nan 0.000 0.527 44 E N 0.233 120.409 120.200 -0.041 0.000 2.204 44 E HA 0.480 4.848 4.350 0.030 0.000 0.276 44 E C 0.418 177.003 176.600 -0.024 0.000 0.974 44 E CA -0.937 55.445 56.400 -0.030 0.000 0.815 44 E CB 1.268 30.952 29.700 -0.028 0.000 1.119 44 E HN 0.281 nan 8.360 nan 0.000 0.393 45 R N 3.211 123.700 120.500 -0.018 0.000 2.449 45 R HA 0.086 4.444 4.340 0.030 0.000 0.296 45 R C -0.372 175.925 176.300 -0.004 0.000 1.047 45 R CA -0.085 56.007 56.100 -0.014 0.000 1.018 45 R CB 0.164 30.455 30.300 -0.017 0.000 0.962 45 R HN 0.501 nan 8.270 nan 0.000 0.428 46 I N 4.430 125.002 120.570 0.004 0.000 2.496 46 I HA 0.007 4.195 4.170 0.030 0.000 0.285 46 I C 0.676 176.799 176.117 0.009 0.000 1.080 46 I CA 0.318 61.627 61.300 0.015 0.000 1.404 46 I CB 0.950 38.968 38.000 0.029 0.000 1.403 46 I HN 0.517 nan 8.210 nan 0.000 0.539 47 E N 5.933 126.138 120.200 0.008 0.000 2.349 47 E HA 0.203 4.571 4.350 0.030 0.000 0.265 47 E C -0.082 176.519 176.600 0.002 0.000 1.064 47 E CA -0.625 55.778 56.400 0.006 0.000 0.886 47 E CB 0.663 30.365 29.700 0.004 0.000 1.036 47 E HN 0.386 nan 8.360 nan 0.000 0.413 48 K N -0.630 119.770 120.400 0.000 0.000 3.281 48 K HA -0.162 4.176 4.320 0.030 0.000 0.295 48 K C -0.546 176.033 176.600 -0.034 0.000 1.233 48 K CA -0.010 56.269 56.287 -0.012 0.000 0.866 48 K CB -1.557 30.936 32.500 -0.012 0.000 1.265 48 K HN 0.251 nan 8.250 nan 0.000 0.482 49 V N 1.715 121.618 119.914 -0.018 0.000 2.673 49 V HA -0.049 4.089 4.120 0.030 0.000 0.303 49 V C 1.025 177.047 176.094 -0.120 0.000 1.046 49 V CA 0.663 62.936 62.300 -0.045 0.000 1.126 49 V CB 0.894 32.746 31.823 0.048 0.000 0.934 49 V HN 0.153 nan 8.190 nan 0.000 0.487 50 E N 3.089 123.060 120.200 -0.382 0.000 2.232 50 E HA 0.655 5.023 4.350 0.030 0.000 0.265 50 E C -0.983 175.188 176.600 -0.715 0.000 1.001 50 E CA -0.669 55.377 56.400 -0.590 0.000 0.870 50 E CB 1.762 31.023 29.700 -0.732 0.000 1.175 50 E HN 0.973 nan 8.360 nan 0.000 0.407 51 H N -2.351 116.400 119.070 -0.531 0.000 2.980 51 H HA 0.432 5.008 4.556 0.033 0.000 0.367 51 H C -0.834 174.420 175.328 -0.123 0.000 1.206 51 H CA -1.081 54.670 56.048 -0.495 0.000 1.126 51 H CB 0.779 29.827 29.762 -1.190 0.000 1.838 51 H HN 0.410 nan 8.280 nan 0.000 0.552 52 S N 0.557 116.357 115.700 0.166 0.000 2.608 52 S HA 0.148 4.636 4.470 0.030 0.000 0.261 52 S C -0.314 174.389 174.600 0.171 0.000 1.314 52 S CA -0.784 57.517 58.200 0.168 0.000 0.992 52 S CB 0.478 63.804 63.200 0.210 0.000 0.935 52 S HN 0.679 nan 8.310 nan 0.000 0.564 53 D N 0.847 121.306 120.400 0.097 0.000 2.345 53 D HA 0.159 4.817 4.640 0.030 0.000 0.247 53 D C 0.105 176.443 176.300 0.063 0.000 1.108 53 D CA -0.356 53.693 54.000 0.082 0.000 0.894 53 D CB 0.678 41.502 40.800 0.039 0.000 1.203 53 D HN 0.467 nan 8.370 nan 0.000 0.430 54 L N 2.084 123.348 121.223 0.068 0.000 2.601 54 L HA 0.004 4.362 4.340 0.030 0.000 0.277 54 L C 0.149 177.025 176.870 0.010 0.000 1.219 54 L CA 1.089 55.958 54.840 0.048 0.000 0.915 54 L CB 0.162 42.248 42.059 0.045 0.000 1.160 54 L HN 0.255 nan 8.230 nan 0.000 0.494 55 S N 3.884 119.493 115.700 -0.152 0.000 2.685 55 S HA 0.883 5.371 4.470 0.030 0.000 0.282 55 S C -1.110 173.247 174.600 -0.404 0.000 1.159 55 S CA -0.507 57.475 58.200 -0.363 0.000 0.833 55 S CB 0.950 63.801 63.200 -0.582 0.000 1.151 55 S HN 0.523 nan 8.310 nan 0.000 0.485 56 F N -0.609 119.140 119.950 -0.334 0.000 2.662 56 F HA 0.821 5.366 4.527 0.030 0.000 0.312 56 F C -0.230 175.598 175.800 0.046 0.000 1.113 56 F CA -0.933 56.936 58.000 -0.218 0.000 0.951 56 F CB 0.888 39.638 39.000 -0.417 0.000 1.344 56 F HN 0.386 nan 8.300 nan 0.000 0.462 57 S N 0.735 116.618 115.700 0.305 0.000 2.681 57 S HA 0.254 4.742 4.470 0.030 0.000 0.270 57 S C 0.901 175.495 174.600 -0.010 0.000 1.209 57 S CA -0.850 57.441 58.200 0.151 0.000 0.988 57 S CB 1.119 64.390 63.200 0.118 0.000 1.006 57 S HN 0.642 nan 8.310 nan 0.000 0.558 58 K N 1.221 121.549 120.400 -0.120 0.000 2.360 58 K HA -0.108 4.230 4.320 0.030 0.000 0.201 58 K C 0.737 177.078 176.600 -0.431 0.000 1.046 58 K CA 1.010 57.127 56.287 -0.284 0.000 0.945 58 K CB -0.446 31.936 32.500 -0.196 0.000 0.750 58 K HN 0.681 nan 8.250 nan 0.000 0.464 59 D N -2.297 117.957 120.400 -0.244 0.000 2.325 59 D HA -0.104 4.554 4.640 0.030 0.000 0.225 59 D C 0.095 176.365 176.300 -0.050 0.000 1.096 59 D CA -0.175 53.723 54.000 -0.169 0.000 0.844 59 D CB -0.413 40.367 40.800 -0.033 0.000 0.925 59 D HN 0.221 nan 8.370 nan 0.000 0.513 60 W N 0.079 121.355 121.300 -0.039 0.000 1.828 60 W HA -0.284 4.391 4.660 0.026 0.000 0.253 60 W C 0.364 176.664 176.519 -0.365 0.000 1.019 60 W CA 0.470 57.666 57.345 -0.249 0.000 0.447 60 W CB -2.425 26.847 29.460 -0.313 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.708 116.393 115.700 -0.024 0.000 2.580 61 S HA 0.613 5.101 4.470 0.030 0.000 0.274 61 S C -0.195 174.247 174.600 -0.264 0.000 1.329 61 S CA -0.664 57.469 58.200 -0.113 0.000 1.036 61 S CB 0.847 64.050 63.200 0.005 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.867 121.597 119.950 -0.367 0.000 2.382 62 F HA 0.541 5.083 4.527 0.025 0.000 0.331 62 F C 0.265 175.719 175.800 -0.577 0.000 1.121 62 F CA -0.532 57.120 58.000 -0.579 0.000 1.183 62 F CB 0.724 39.136 39.000 -0.979 0.000 1.207 62 F HN 0.755 nan 8.300 nan 0.000 0.555 63 Y N -0.340 119.949 120.300 -0.018 0.000 2.534 63 Y HA 0.844 5.410 4.550 0.027 0.000 0.345 63 Y C -2.009 174.054 175.900 0.272 0.000 1.031 63 Y CA -1.855 56.304 58.100 0.098 0.000 1.022 63 Y CB 1.209 39.707 38.460 0.062 0.000 1.292 63 Y HN 0.457 nan 8.280 nan 0.000 0.459 64 L N 3.524 125.046 121.223 0.497 0.000 2.472 64 L HA 0.514 4.872 4.340 0.030 0.000 0.260 64 L C -1.665 175.518 176.870 0.522 0.000 0.963 64 L CA -1.044 54.059 54.840 0.439 0.000 0.829 64 L CB 2.576 44.869 42.059 0.390 0.000 1.348 64 L HN 0.737 nan 8.230 nan 0.000 0.408 65 L N 2.304 123.816 121.223 0.481 0.000 2.296 65 L HA 0.544 4.902 4.340 0.030 0.000 0.286 65 L C -1.370 175.716 176.870 0.360 0.000 1.023 65 L CA 0.060 55.199 54.840 0.498 0.000 0.812 65 L CB 0.918 43.224 42.059 0.412 0.000 1.223 65 L HN 0.267 nan 8.230 nan 0.000 0.421 66 Y N 5.435 125.913 120.300 0.297 0.000 2.360 66 Y HA 0.615 5.185 4.550 0.033 0.000 0.337 66 Y C -0.675 175.343 175.900 0.197 0.000 1.039 66 Y CA -0.196 58.018 58.100 0.190 0.000 1.109 66 Y CB 1.449 39.952 38.460 0.072 0.000 1.201 66 Y HN 0.582 nan 8.280 nan 0.000 0.458 67 Y N -0.671 119.715 120.300 0.142 0.000 2.552 67 Y HA 0.778 5.345 4.550 0.029 0.000 0.337 67 Y C -0.959 175.013 175.900 0.120 0.000 1.094 67 Y CA -1.245 56.909 58.100 0.090 0.000 1.028 67 Y CB 1.815 40.325 38.460 0.085 0.000 1.321 67 Y HN 0.522 nan 8.280 nan 0.000 0.456 68 T N 1.109 115.784 114.554 0.202 0.000 2.889 68 T HA 0.344 4.712 4.350 0.030 0.000 0.315 68 T C -1.517 173.124 174.700 -0.099 0.000 1.291 68 T CA -0.732 61.406 62.100 0.063 0.000 1.028 68 T CB 1.475 70.318 68.868 -0.040 0.000 1.235 68 T HN 0.808 nan 8.240 nan 0.000 0.491 69 E N 2.022 122.030 120.200 -0.320 0.000 2.360 69 E HA 0.496 4.864 4.350 0.030 0.000 0.269 69 E C -0.733 175.768 176.600 -0.164 0.000 1.022 69 E CA -0.100 55.932 56.400 -0.612 0.000 0.887 69 E CB 0.480 29.861 29.700 -0.531 0.000 0.990 69 E HN 0.427 nan 8.360 nan 0.000 0.426 70 F N -1.097 118.594 119.950 -0.432 0.000 2.641 70 F HA 0.419 4.965 4.527 0.033 0.000 0.308 70 F C -1.251 174.395 175.800 -0.258 0.000 1.105 70 F CA -1.170 56.637 58.000 -0.322 0.000 0.964 70 F CB 1.212 39.924 39.000 -0.479 0.000 1.294 70 F HN 0.086 nan 8.300 nan 0.000 0.442 71 T N 5.008 119.319 114.554 -0.405 0.000 2.947 71 T HA 0.416 4.784 4.350 0.030 0.000 0.337 71 T C -2.751 171.711 174.700 -0.397 0.000 1.139 71 T CA -1.131 60.709 62.100 -0.433 0.000 0.992 71 T CB 0.744 69.506 68.868 -0.177 0.000 1.043 71 T HN 0.437 nan 8.240 nan 0.000 0.498 72 P HA 0.206 nan 4.420 nan 0.000 0.268 72 P C -0.017 177.309 177.300 0.044 0.000 1.205 72 P CA -0.091 62.889 63.100 -0.200 0.000 0.771 72 P CB 0.680 32.281 31.700 -0.165 0.000 0.858 73 T N -2.131 112.544 114.554 0.203 0.000 2.858 73 T HA 0.262 4.630 4.350 0.030 0.000 0.285 73 T C 0.897 175.702 174.700 0.175 0.000 1.052 73 T CA -0.588 61.600 62.100 0.146 0.000 1.009 73 T CB 1.625 70.564 68.868 0.118 0.000 1.241 73 T HN 0.285 nan 8.240 nan 0.000 0.542 74 E N 0.450 120.717 120.200 0.113 0.000 2.107 74 E HA -0.105 4.263 4.350 0.030 0.000 0.191 74 E C 1.834 178.493 176.600 0.099 0.000 0.982 74 E CA 1.292 57.749 56.400 0.095 0.000 0.809 74 E CB 0.006 29.741 29.700 0.058 0.000 0.756 74 E HN 0.791 nan 8.360 nan 0.000 0.459 75 K N -0.126 120.329 120.400 0.092 0.000 2.166 75 K HA 0.032 4.370 4.320 0.030 0.000 0.201 75 K C 0.345 176.992 176.600 0.077 0.000 1.052 75 K CA 0.238 56.567 56.287 0.069 0.000 0.969 75 K CB 0.038 32.566 32.500 0.046 0.000 0.761 75 K HN -0.185 nan 8.250 nan 0.000 0.459 76 D N 2.856 123.322 120.400 0.109 0.000 2.425 76 D HA 0.062 4.720 4.640 0.030 0.000 0.247 76 D C -0.640 175.707 176.300 0.079 0.000 1.147 76 D CA 0.449 54.478 54.000 0.049 0.000 0.879 76 D CB 1.042 41.891 40.800 0.082 0.000 1.179 76 D HN 0.239 nan 8.370 nan 0.000 0.456 77 E N 1.593 121.744 120.200 -0.081 0.000 2.166 77 E HA 0.336 4.704 4.350 0.030 0.000 0.275 77 E C -0.756 175.740 176.600 -0.174 0.000 0.941 77 E CA -0.607 55.804 56.400 0.017 0.000 0.784 77 E CB 1.304 31.014 29.700 0.016 0.000 1.115 77 E HN 0.350 nan 8.360 nan 0.000 0.399 78 Y N 0.557 121.006 120.300 0.250 0.000 2.562 78 Y HA 0.717 5.284 4.550 0.028 0.000 0.343 78 Y C 0.121 176.113 175.900 0.154 0.000 1.025 78 Y CA -0.730 57.460 58.100 0.150 0.000 1.082 78 Y CB 2.253 40.736 38.460 0.038 0.000 1.264 78 Y HN 0.608 nan 8.280 nan 0.000 0.478 79 A N 0.337 123.285 122.820 0.213 0.000 2.586 79 A HA 0.655 4.993 4.320 0.030 0.000 0.290 79 A C -1.957 175.667 177.584 0.068 0.000 1.086 79 A CA -0.745 51.376 52.037 0.140 0.000 0.665 79 A CB 1.056 20.109 19.000 0.089 0.000 1.279 79 A HN 0.836 nan 8.150 nan 0.000 0.423 80 c N 0.616 119.244 118.600 0.048 0.000 2.455 80 c HA 0.870 5.457 4.570 0.030 0.000 0.320 80 c C -0.120 173.956 174.090 -0.025 0.000 1.226 80 c CA -0.448 55.878 56.329 -0.006 0.000 1.569 80 c CB 0.713 43.223 42.510 0.000 0.000 2.200 80 c HN 0.926 nan 8.230 nan 0.000 0.491 81 R N 4.565 125.026 120.500 -0.065 0.000 2.393 81 R HA 0.785 5.143 4.340 0.030 0.000 0.315 81 R C -1.790 174.441 176.300 -0.116 0.000 0.952 81 R CA -0.325 55.734 56.100 -0.069 0.000 0.842 81 R CB 1.443 31.708 30.300 -0.058 0.000 1.163 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 4.163 124.015 119.914 -0.105 0.000 2.656 82 V HA 0.442 4.580 4.120 0.030 0.000 0.307 82 V C -0.702 175.331 176.094 -0.102 0.000 1.051 82 V CA -0.965 61.249 62.300 -0.143 0.000 0.893 82 V CB 1.936 33.667 31.823 -0.153 0.000 0.999 82 V HN 0.743 nan 8.190 nan 0.000 0.426 83 N N 2.067 120.702 118.700 -0.108 0.000 2.240 83 N HA 0.569 5.327 4.740 0.030 0.000 0.302 83 N C -1.366 174.133 175.510 -0.018 0.000 1.106 83 N CA -0.442 52.574 53.050 -0.056 0.000 0.778 83 N CB 1.979 40.430 38.487 -0.059 0.000 1.431 83 N HN 0.931 nan 8.380 nan 0.000 0.479 84 H N 1.238 120.242 119.070 -0.109 0.000 3.042 84 H HA 0.178 4.742 4.556 0.014 0.000 0.346 84 H C -0.062 175.240 175.328 -0.044 0.000 1.294 84 H CA -0.491 55.498 56.048 -0.099 0.000 1.141 84 H CB 1.664 31.356 29.762 -0.116 0.000 1.872 84 H HN 0.258 nan 8.280 nan 0.000 0.541 85 V N 2.512 122.098 119.914 -0.546 0.000 2.568 85 V HA -0.219 3.919 4.120 0.030 0.000 0.253 85 V C 2.177 178.217 176.094 -0.090 0.000 1.072 85 V CA 3.028 65.158 62.300 -0.284 0.000 1.084 85 V CB -0.620 31.025 31.823 -0.298 0.000 0.676 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -2.005 112.583 114.554 0.056 0.000 3.072 86 T HA 0.111 4.479 4.350 0.030 0.000 0.266 86 T C 0.550 175.314 174.700 0.106 0.000 1.127 86 T CA 0.338 62.533 62.100 0.159 0.000 1.107 86 T CB -0.411 68.637 68.868 0.301 0.000 0.910 86 T HN 0.372 nan 8.240 nan 0.000 0.513 87 L N 2.245 123.519 121.223 0.086 0.000 2.296 87 L HA 0.421 4.779 4.340 0.030 0.000 0.286 87 L C 1.414 178.295 176.870 0.018 0.000 1.023 87 L CA -0.736 54.133 54.840 0.048 0.000 0.812 87 L CB 1.827 43.913 42.059 0.044 0.000 1.223 87 L HN 0.121 nan 8.230 nan 0.000 0.421 88 S N 1.235 116.943 115.700 0.013 0.000 2.461 88 S HA 0.048 4.536 4.470 0.030 0.000 0.228 88 S C 0.560 175.158 174.600 -0.003 0.000 1.005 88 S CA 0.253 58.455 58.200 0.003 0.000 0.942 88 S CB 0.039 63.242 63.200 0.005 0.000 0.776 88 S HN 0.717 nan 8.310 nan 0.000 0.514 89 Q N 0.682 120.481 119.800 -0.001 0.000 2.416 89 Q HA 0.478 4.836 4.340 0.030 0.000 0.281 89 Q C -3.145 172.849 176.000 -0.009 0.000 1.067 89 Q CA -2.507 53.292 55.803 -0.007 0.000 0.809 89 Q CB 1.997 30.733 28.738 -0.004 0.000 1.418 89 Q HN 0.077 nan 8.270 nan 0.000 0.411 90 P HA -0.000 nan 4.420 nan 0.000 0.268 90 P C -1.161 176.128 177.300 -0.019 0.000 1.204 90 P CA 0.100 63.185 63.100 -0.025 0.000 0.768 90 P CB 0.471 32.151 31.700 -0.033 0.000 0.842 91 K N 3.704 124.090 120.400 -0.023 0.000 2.234 91 K HA 0.392 4.730 4.320 0.030 0.000 0.277 91 K C -0.620 175.972 176.600 -0.014 0.000 1.038 91 K CA -0.469 55.810 56.287 -0.013 0.000 0.888 91 K CB 0.275 32.769 32.500 -0.011 0.000 1.091 91 K HN 0.425 nan 8.250 nan 0.000 0.467 92 I N 4.824 125.392 120.570 -0.002 0.000 2.321 92 I HA 0.207 4.395 4.170 0.030 0.000 0.291 92 I C -0.632 175.500 176.117 0.026 0.000 0.998 92 I CA -1.071 60.233 61.300 0.007 0.000 1.227 92 I CB 1.775 39.779 38.000 0.007 0.000 1.368 92 I HN 0.244 nan 8.210 nan 0.000 0.466 93 V N 6.979 126.917 119.914 0.040 0.000 2.409 93 V HA 0.298 4.436 4.120 0.030 0.000 0.291 93 V C 0.108 176.263 176.094 0.102 0.000 1.020 93 V CA -0.940 61.400 62.300 0.068 0.000 0.848 93 V CB 1.517 33.388 31.823 0.079 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.430 94 K N 3.137 123.600 120.400 0.106 0.000 2.185 94 K HA 0.201 4.539 4.320 0.030 0.000 0.271 94 K C -0.531 176.203 176.600 0.223 0.000 1.013 94 K CA -0.470 55.906 56.287 0.147 0.000 0.943 94 K CB 1.167 33.729 32.500 0.102 0.000 0.998 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 3.770 125.127 121.300 0.095 0.000 2.303 95 W HA 0.035 4.711 4.660 0.027 0.000 0.318 95 W C -0.521 176.069 176.519 0.119 0.000 1.362 95 W CA 0.077 57.489 57.345 0.111 0.000 1.234 95 W CB 0.352 29.885 29.460 0.122 0.000 1.248 95 W HN 0.435 nan 8.180 nan 0.000 0.546 96 D N 5.457 125.625 120.400 -0.387 0.000 2.593 96 D HA 0.173 4.831 4.640 0.030 0.000 0.251 96 D C 1.253 177.138 176.300 -0.692 0.000 1.140 96 D CA -0.627 53.074 54.000 -0.498 0.000 0.855 96 D CB 1.285 41.978 40.800 -0.178 0.000 1.267 96 D HN 0.633 nan 8.370 nan 0.000 0.532 97 R N 2.110 122.079 120.500 -0.886 0.000 2.285 97 R HA -0.024 4.334 4.340 0.030 0.000 0.213 97 R C -0.377 175.837 176.300 -0.143 0.000 1.068 97 R CA 0.775 56.561 56.100 -0.522 0.000 1.004 97 R CB 0.065 30.100 30.300 -0.441 0.000 0.873 97 R HN 0.160 nan 8.270 nan 0.000 0.467 98 D N 0.096 120.408 120.400 -0.147 0.000 2.325 98 D HA 0.158 4.815 4.640 0.030 0.000 0.225 98 D C 0.304 176.591 176.300 -0.022 0.000 1.096 98 D CA 0.456 54.423 54.000 -0.056 0.000 0.844 98 D CB 0.346 41.110 40.800 -0.060 0.000 0.925 98 D HN 0.180 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.498 4.480 0.030 0.000 0.227 99 M CA 0.000 55.321 55.300 0.035 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411