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 1agb_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 0.000 176.171 176.117 0.090 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 2 Q N 3.257 123.122 119.800 0.109 0.000 2.305 2 Q HA 0.675 5.015 4.340 0.000 0.000 0.271 2 Q C -1.415 174.705 176.000 0.201 0.000 1.046 2 Q CA -0.919 54.996 55.803 0.187 0.000 0.798 2 Q CB 3.129 31.951 28.738 0.140 0.000 1.286 2 Q HN 0.600 nan 8.270 nan 0.000 0.435 3 R N 0.880 121.556 120.500 0.292 0.000 2.534 3 R HA 0.427 4.767 4.340 0.000 0.000 0.301 3 R C -0.598 175.869 176.300 0.278 0.000 0.961 3 R CA -0.613 55.630 56.100 0.239 0.000 0.871 3 R CB 2.271 32.693 30.300 0.204 0.000 1.170 3 R HN 0.417 nan 8.270 nan 0.000 0.446 4 T N 4.238 118.914 114.554 0.204 0.000 2.884 4 T HA 0.253 4.604 4.350 0.000 0.000 0.298 4 T C -2.037 172.728 174.700 0.108 0.000 0.998 4 T CA -1.574 60.629 62.100 0.171 0.000 1.124 4 T CB 0.670 69.622 68.868 0.140 0.000 0.931 4 T HN 0.343 nan 8.240 nan 0.000 0.531 5 P HA 0.231 nan 4.420 nan 0.000 0.271 5 P C -0.843 176.493 177.300 0.061 0.000 1.216 5 P CA -0.320 62.812 63.100 0.053 0.000 0.776 5 P CB 0.687 32.280 31.700 -0.179 0.000 0.881 6 K N 2.557 123.016 120.400 0.098 0.000 2.172 6 K HA 0.535 4.856 4.320 0.000 0.000 0.276 6 K C -0.094 176.554 176.600 0.080 0.000 1.013 6 K CA -0.605 55.734 56.287 0.087 0.000 0.913 6 K CB 0.800 33.359 32.500 0.100 0.000 1.055 6 K HN 0.454 nan 8.250 nan 0.000 0.461 7 I N 2.733 123.355 120.570 0.087 0.000 2.447 7 I HA 0.217 4.387 4.170 0.000 0.000 0.287 7 I C -0.614 175.604 176.117 0.168 0.000 1.023 7 I CA -0.700 60.662 61.300 0.103 0.000 1.083 7 I CB 1.874 39.911 38.000 0.061 0.000 1.245 7 I HN 0.395 nan 8.210 nan 0.000 0.434 8 Q N 5.372 125.330 119.800 0.263 0.000 2.321 8 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 8 Q C -1.334 174.943 176.000 0.461 0.000 1.032 8 Q CA -0.813 55.198 55.803 0.348 0.000 0.784 8 Q CB 3.550 32.497 28.738 0.348 0.000 1.264 8 Q HN 0.423 nan 8.270 nan 0.000 0.448 9 V N 3.864 124.029 119.914 0.417 0.000 2.448 9 V HA 0.635 4.755 4.120 0.000 0.000 0.295 9 V C -0.947 175.443 176.094 0.494 0.000 1.025 9 V CA -0.684 61.796 62.300 0.300 0.000 0.859 9 V CB 0.228 32.194 31.823 0.238 0.000 0.988 9 V HN 0.765 nan 8.190 nan 0.000 0.431 10 Y N 1.591 121.951 120.300 0.101 0.000 2.779 10 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 10 Y C -0.418 175.437 175.900 -0.074 0.000 1.252 10 Y CA -1.282 56.922 58.100 0.174 0.000 1.072 10 Y CB 0.810 39.381 38.460 0.185 0.000 1.343 10 Y HN 0.543 nan 8.280 nan 0.000 0.450 11 S N 0.615 116.394 115.700 0.132 0.000 2.608 11 S HA 0.464 4.935 4.470 0.000 0.000 0.291 11 S C 0.748 175.424 174.600 0.126 0.000 1.146 11 S CA -0.560 57.649 58.200 0.015 0.000 1.043 11 S CB 2.272 65.584 63.200 0.187 0.000 1.037 11 S HN 1.013 nan 8.310 nan 0.000 0.520 12 R N 0.637 121.149 120.500 0.020 0.000 2.091 12 R HA -0.090 4.250 4.340 0.000 0.000 0.238 12 R C 0.100 176.250 176.300 -0.250 0.000 1.136 12 R CA 1.389 57.395 56.100 -0.157 0.000 0.959 12 R CB -0.150 29.956 30.300 -0.322 0.000 0.856 12 R HN 0.774 nan 8.270 nan 0.000 0.437 13 H N -0.836 118.329 119.070 0.159 0.000 2.731 13 H HA 0.358 4.914 4.556 0.000 0.000 0.368 13 H C -2.341 173.084 175.328 0.161 0.000 1.168 13 H CA -2.766 53.361 56.048 0.132 0.000 1.181 13 H CB 1.252 31.080 29.762 0.110 0.000 1.743 13 H HN 0.015 nan 8.280 nan 0.000 0.547 14 P HA 0.019 nan 4.420 nan 0.000 0.266 14 P C -0.610 176.830 177.300 0.233 0.000 1.193 14 P CA -0.015 63.218 63.100 0.220 0.000 0.770 14 P CB 0.411 32.202 31.700 0.151 0.000 0.836 15 A N 2.636 125.624 122.820 0.279 0.000 2.451 15 A HA 0.175 4.495 4.320 0.000 0.000 0.266 15 A C 0.208 177.890 177.584 0.164 0.000 1.119 15 A CA 0.144 52.359 52.037 0.295 0.000 0.786 15 A CB -0.427 18.875 19.000 0.502 0.000 1.061 15 A HN 0.567 nan 8.150 nan 0.000 0.503 16 E N 3.024 123.287 120.200 0.105 0.000 2.220 16 E HA 0.143 4.494 4.350 0.000 0.000 0.256 16 E C -0.913 175.703 176.600 0.027 0.000 0.881 16 E CA -0.820 55.613 56.400 0.055 0.000 0.766 16 E CB 0.539 30.257 29.700 0.031 0.000 1.187 16 E HN 0.741 nan 8.360 nan 0.000 0.419 17 N N 2.506 121.230 118.700 0.040 0.000 2.332 17 N HA -0.037 4.704 4.740 0.000 0.000 0.274 17 N C 0.856 176.365 175.510 -0.003 0.000 1.351 17 N CA 1.619 54.686 53.050 0.028 0.000 0.875 17 N CB 0.828 39.338 38.487 0.038 0.000 1.140 17 N HN 0.924 nan 8.380 nan 0.000 0.489 18 G N 1.303 110.084 108.800 -0.031 0.000 2.232 18 G HA2 -0.232 3.729 3.960 0.000 0.000 0.226 18 G HA3 -0.232 3.729 3.960 0.000 0.000 0.226 18 G C 0.048 174.910 174.900 -0.063 0.000 0.996 18 G CA -0.242 44.834 45.100 -0.040 0.000 0.626 18 G HN 0.451 nan 8.290 nan 0.000 0.509 19 K N 1.368 121.724 120.400 -0.074 0.000 2.156 19 K HA 0.598 4.918 4.320 0.000 0.000 0.271 19 K C 0.252 176.770 176.600 -0.137 0.000 0.995 19 K CA -0.292 55.948 56.287 -0.080 0.000 0.890 19 K CB 1.585 34.055 32.500 -0.050 0.000 1.073 19 K HN 0.149 nan 8.250 nan 0.000 0.454 20 S N 2.327 117.953 115.700 -0.124 0.000 2.560 20 S HA 0.101 4.571 4.470 0.000 0.000 0.284 20 S C 0.117 174.647 174.600 -0.117 0.000 1.327 20 S CA 0.020 58.122 58.200 -0.163 0.000 1.055 20 S CB 0.137 63.265 63.200 -0.121 0.000 0.868 20 S HN 0.611 nan 8.310 nan 0.000 0.506 21 N N 1.381 119.983 118.700 -0.164 0.000 3.506 21 N HA 0.523 5.263 4.740 0.000 0.000 0.331 21 N C -2.046 173.511 175.510 0.079 0.000 1.631 21 N CA -0.568 52.528 53.050 0.077 0.000 0.786 21 N CB 0.651 39.161 38.487 0.038 0.000 2.023 21 N HN 0.505 nan 8.380 nan 0.000 0.621 22 F N 0.913 121.017 119.950 0.256 0.000 2.557 22 F HA 0.458 4.985 4.527 0.000 0.000 0.316 22 F C -0.379 175.328 175.800 -0.156 0.000 1.141 22 F CA -0.727 57.340 58.000 0.112 0.000 0.922 22 F CB 1.615 40.617 39.000 0.004 0.000 1.194 22 F HN 0.212 nan 8.300 nan 0.000 0.443 23 L N 5.173 126.138 121.223 -0.430 0.000 2.292 23 L HA 0.519 4.859 4.340 0.000 0.000 0.284 23 L C -0.859 175.727 176.870 -0.474 0.000 1.065 23 L CA -0.095 54.145 54.840 -1.000 0.000 0.806 23 L CB 0.378 41.487 42.059 -1.584 0.000 1.175 23 L HN 0.458 nan 8.230 nan 0.000 0.431 24 N N 3.573 121.925 118.700 -0.580 0.000 2.284 24 N HA 0.426 5.166 4.740 0.000 0.000 0.300 24 N C -1.551 173.708 175.510 -0.418 0.000 1.047 24 N CA -0.305 52.453 53.050 -0.485 0.000 0.821 24 N CB 1.915 39.856 38.487 -0.909 0.000 1.337 24 N HN 0.632 nan 8.380 nan 0.000 0.482 25 c N 3.444 122.003 118.600 -0.068 0.000 2.346 25 c HA 0.484 5.054 4.570 0.000 0.000 0.326 25 c C -1.215 173.053 174.090 0.298 0.000 1.224 25 c CA -0.711 55.667 56.329 0.081 0.000 1.408 25 c CB -1.020 41.520 42.510 0.049 0.000 2.089 25 c HN 0.698 nan 8.230 nan 0.000 0.456 26 Y N 6.604 127.050 120.300 0.243 0.000 2.328 26 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 26 Y C -0.283 175.784 175.900 0.279 0.000 0.958 26 Y CA -0.661 57.626 58.100 0.311 0.000 1.167 26 Y CB 1.397 40.084 38.460 0.378 0.000 1.151 26 Y HN 0.668 nan 8.280 nan 0.000 0.470 27 V N 3.542 123.403 119.914 -0.088 0.000 2.459 27 V HA 0.947 5.067 4.120 0.000 0.000 0.295 27 V C -0.467 175.613 176.094 -0.023 0.000 1.029 27 V CA -0.217 62.060 62.300 -0.039 0.000 0.874 27 V CB 0.813 32.614 31.823 -0.036 0.000 0.985 27 V HN 0.860 nan 8.190 nan 0.000 0.438 28 S N 1.638 117.387 115.700 0.082 0.000 2.671 28 S HA 0.842 5.312 4.470 0.000 0.000 0.277 28 S C 0.659 175.380 174.600 0.203 0.000 1.165 28 S CA -0.066 58.199 58.200 0.109 0.000 0.822 28 S CB 1.118 64.254 63.200 -0.106 0.000 1.150 28 S HN 2.612 nan 8.310 nan 0.000 0.479 29 G N 0.360 109.208 108.800 0.080 0.000 2.203 29 G HA2 -0.194 3.766 3.960 0.000 0.000 0.263 29 G HA3 -0.194 3.766 3.960 0.000 0.000 0.263 29 G C -0.238 174.738 174.900 0.128 0.000 1.012 29 G CA 0.775 45.925 45.100 0.084 0.000 0.749 29 G HN 1.625 nan 8.290 nan 0.000 0.512 30 F N -1.111 118.896 119.950 0.095 0.000 2.483 30 F HA 0.909 5.436 4.527 0.000 0.000 0.329 30 F C 0.007 175.968 175.800 0.267 0.000 1.064 30 F CA -1.938 56.088 58.000 0.044 0.000 0.986 30 F CB 1.551 40.372 39.000 -0.299 0.000 1.218 30 F HN 0.169 nan 8.300 nan 0.000 0.484 31 H N 1.662 120.963 119.070 0.385 0.000 3.087 31 H HA 0.316 4.872 4.556 0.000 0.000 0.348 31 H C -3.022 172.589 175.328 0.471 0.000 1.092 31 H CA -1.410 54.889 56.048 0.418 0.000 1.285 31 H CB 3.149 33.049 29.762 0.229 0.000 1.875 31 H HN 0.508 nan 8.280 nan 0.000 0.512 32 P HA 0.029 nan 4.420 nan 0.000 0.286 32 P C 0.692 178.073 177.300 0.136 0.000 1.293 32 P CA -0.183 62.966 63.100 0.081 0.000 0.770 32 P CB 0.866 32.601 31.700 0.059 0.000 1.206 33 S N -2.475 113.024 115.700 -0.334 0.000 2.515 33 S HA -0.036 4.435 4.470 0.000 0.000 0.231 33 S C 0.452 175.026 174.600 -0.044 0.000 0.987 33 S CA 0.185 58.102 58.200 -0.471 0.000 0.936 33 S CB -0.874 61.524 63.200 -1.337 0.000 0.766 33 S HN 0.354 nan 8.310 nan 0.000 0.528 34 D N 1.631 122.029 120.400 -0.003 0.000 2.371 34 D HA 0.411 5.052 4.640 0.000 0.000 0.256 34 D C -0.436 175.896 176.300 0.053 0.000 1.193 34 D CA 0.395 54.391 54.000 -0.007 0.000 0.881 34 D CB 1.022 41.799 40.800 -0.038 0.000 1.143 34 D HN 0.362 nan 8.370 nan 0.000 0.473 35 I N 0.897 121.438 120.570 -0.048 0.000 2.908 35 I HA 0.105 4.275 4.170 0.000 0.000 0.300 35 I C -1.602 174.422 176.117 -0.156 0.000 1.385 35 I CA -0.640 60.575 61.300 -0.142 0.000 1.004 35 I CB 2.472 40.191 38.000 -0.468 0.000 1.309 35 I HN 0.048 nan 8.210 nan 0.000 0.449 36 E N 5.766 125.857 120.200 -0.182 0.000 2.218 36 E HA 0.533 4.883 4.350 0.000 0.000 0.263 36 E C -1.436 174.990 176.600 -0.290 0.000 0.879 36 E CA -0.499 55.784 56.400 -0.195 0.000 0.762 36 E CB 2.595 32.219 29.700 -0.126 0.000 1.166 36 E HN 0.293 nan 8.360 nan 0.000 0.415 37 V N 2.630 122.272 119.914 -0.453 0.000 2.656 37 V HA 0.456 4.577 4.120 0.000 0.000 0.307 37 V C -0.506 175.330 176.094 -0.430 0.000 1.051 37 V CA -0.879 61.077 62.300 -0.573 0.000 0.893 37 V CB 2.302 33.453 31.823 -1.120 0.000 0.999 37 V HN 0.486 nan 8.190 nan 0.000 0.426 38 D N 3.389 123.631 120.400 -0.263 0.000 2.646 38 D HA 0.557 5.198 4.640 0.000 0.000 0.245 38 D C -0.840 175.395 176.300 -0.107 0.000 1.099 38 D CA -0.291 53.620 54.000 -0.149 0.000 0.849 38 D CB 2.789 43.532 40.800 -0.095 0.000 1.448 38 D HN 0.328 nan 8.370 nan 0.000 0.489 39 L N 2.448 123.632 121.223 -0.064 0.000 2.272 39 L HA 0.445 4.785 4.340 0.000 0.000 0.289 39 L C -0.209 176.664 176.870 0.006 0.000 1.032 39 L CA -0.613 54.207 54.840 -0.032 0.000 0.810 39 L CB 0.873 42.908 42.059 -0.038 0.000 1.205 39 L HN 0.136 nan 8.230 nan 0.000 0.422 40 L N 4.037 125.277 121.223 0.029 0.000 2.325 40 L HA 0.537 4.878 4.340 0.000 0.000 0.278 40 L C -0.129 176.760 176.870 0.031 0.000 1.023 40 L CA -0.658 54.197 54.840 0.025 0.000 0.811 40 L CB 1.847 43.910 42.059 0.007 0.000 1.249 40 L HN 0.526 nan 8.230 nan 0.000 0.431 41 K N 3.439 123.810 120.400 -0.048 0.000 2.572 41 K HA 0.245 4.565 4.320 0.000 0.000 0.244 41 K C -0.563 175.928 176.600 -0.180 0.000 0.965 41 K CA -0.455 55.690 56.287 -0.237 0.000 0.943 41 K CB 0.514 32.931 32.500 -0.137 0.000 1.154 41 K HN 0.666 nan 8.250 nan 0.000 0.447 42 N N 3.245 121.828 118.700 -0.195 0.000 2.738 42 N HA -0.211 4.529 4.740 0.000 0.000 0.249 42 N C 0.524 175.998 175.510 -0.061 0.000 1.047 42 N CA 1.389 54.374 53.050 -0.108 0.000 0.707 42 N CB -1.146 37.281 38.487 -0.100 0.000 0.937 42 N HN 1.120 nan 8.380 nan 0.000 0.545 43 G N -1.372 107.400 108.800 -0.046 0.000 2.212 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.266 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.266 43 G C -0.005 174.880 174.900 -0.024 0.000 0.978 43 G CA 0.899 45.983 45.100 -0.027 0.000 0.632 43 G HN 0.502 nan 8.290 nan 0.000 0.537 44 E N 0.155 120.337 120.200 -0.030 0.000 2.231 44 E HA 0.617 4.967 4.350 0.000 0.000 0.277 44 E C 0.605 177.198 176.600 -0.012 0.000 0.999 44 E CA -0.892 55.496 56.400 -0.020 0.000 0.827 44 E CB 0.700 30.389 29.700 -0.019 0.000 1.101 44 E HN 0.406 nan 8.360 nan 0.000 0.393 45 R N 3.194 123.688 120.500 -0.010 0.000 2.543 45 R HA 0.229 4.569 4.340 0.000 0.000 0.277 45 R C -0.383 175.919 176.300 0.004 0.000 1.074 45 R CA -0.198 55.898 56.100 -0.007 0.000 1.076 45 R CB 0.375 30.668 30.300 -0.013 0.000 0.993 45 R HN 0.551 nan 8.270 nan 0.000 0.459 46 I N 4.256 124.832 120.570 0.011 0.000 2.331 46 I HA 0.064 4.234 4.170 0.000 0.000 0.292 46 I C 0.973 177.097 176.117 0.013 0.000 0.998 46 I CA -0.179 61.135 61.300 0.022 0.000 1.267 46 I CB 1.872 39.895 38.000 0.038 0.000 1.386 46 I HN 0.762 nan 8.210 nan 0.000 0.476 47 E N 3.775 123.982 120.200 0.012 0.000 2.076 47 E HA -0.099 4.252 4.350 0.000 0.000 0.190 47 E C 0.331 176.934 176.600 0.005 0.000 0.979 47 E CA 0.878 57.283 56.400 0.009 0.000 0.807 47 E CB 0.126 29.831 29.700 0.008 0.000 0.761 47 E HN 0.325 nan 8.360 nan 0.000 0.454 48 K N 1.526 121.927 120.400 0.003 0.000 2.243 48 K HA 0.138 4.458 4.320 0.000 0.000 0.232 48 K C -1.348 175.236 176.600 -0.026 0.000 1.237 48 K CA 0.048 56.330 56.287 -0.008 0.000 1.161 48 K CB 0.424 32.923 32.500 -0.002 0.000 1.505 48 K HN -0.135 nan 8.250 nan 0.000 0.271 49 V N 2.480 122.376 119.914 -0.031 0.000 2.483 49 V HA 0.260 4.380 4.120 0.000 0.000 0.297 49 V C -0.006 176.024 176.094 -0.107 0.000 1.027 49 V CA -0.871 61.398 62.300 -0.052 0.000 0.855 49 V CB 1.582 33.422 31.823 0.029 0.000 0.995 49 V HN 0.528 nan 8.190 nan 0.000 0.424 50 E N 3.287 123.266 120.200 -0.369 0.000 2.285 50 E HA 0.771 5.121 4.350 0.000 0.000 0.254 50 E C -1.182 175.076 176.600 -0.570 0.000 1.011 50 E CA -0.810 55.279 56.400 -0.518 0.000 0.873 50 E CB 2.226 31.498 29.700 -0.712 0.000 1.229 50 E HN 0.963 nan 8.360 nan 0.000 0.422 51 H N -2.800 115.998 119.070 -0.453 0.000 3.042 51 H HA 0.331 4.887 4.556 0.000 0.000 0.346 51 H C -1.062 174.207 175.328 -0.098 0.000 1.294 51 H CA -1.006 54.796 56.048 -0.409 0.000 1.141 51 H CB 0.621 29.749 29.762 -1.057 0.000 1.872 51 H HN 0.419 nan 8.280 nan 0.000 0.541 52 S N 0.779 116.565 115.700 0.143 0.000 2.593 52 S HA 0.152 4.622 4.470 0.000 0.000 0.269 52 S C -0.323 174.361 174.600 0.140 0.000 1.334 52 S CA -0.741 57.542 58.200 0.137 0.000 1.015 52 S CB 0.483 63.793 63.200 0.185 0.000 0.912 52 S HN 0.644 nan 8.310 nan 0.000 0.541 53 D N 0.929 121.376 120.400 0.078 0.000 2.382 53 D HA 0.165 4.805 4.640 0.000 0.000 0.245 53 D C 0.195 176.526 176.300 0.051 0.000 1.120 53 D CA -0.348 53.692 54.000 0.068 0.000 0.890 53 D CB 0.317 41.136 40.800 0.032 0.000 1.201 53 D HN 0.484 nan 8.370 nan 0.000 0.433 54 L N 1.969 123.227 121.223 0.058 0.000 2.578 54 L HA 0.065 4.405 4.340 0.000 0.000 0.279 54 L C 0.226 177.100 176.870 0.006 0.000 1.227 54 L CA 1.174 56.038 54.840 0.040 0.000 0.900 54 L CB 0.092 42.183 42.059 0.055 0.000 1.144 54 L HN 0.306 nan 8.230 nan 0.000 0.496 55 S N 3.304 118.927 115.700 -0.128 0.000 2.656 55 S HA 0.845 5.315 4.470 0.000 0.000 0.273 55 S C -1.340 173.021 174.600 -0.399 0.000 1.168 55 S CA -0.425 57.584 58.200 -0.318 0.000 0.817 55 S CB 0.853 63.755 63.200 -0.498 0.000 1.146 55 S HN 0.537 nan 8.310 nan 0.000 0.475 56 F N -0.430 119.299 119.950 -0.368 0.000 2.645 56 F HA 0.826 5.353 4.527 0.000 0.000 0.310 56 F C -0.128 175.695 175.800 0.038 0.000 1.102 56 F CA -0.927 56.912 58.000 -0.269 0.000 0.952 56 F CB 0.805 39.504 39.000 -0.502 0.000 1.326 56 F HN 0.379 nan 8.300 nan 0.000 0.456 57 S N 0.575 116.452 115.700 0.295 0.000 2.661 57 S HA 0.202 4.672 4.470 0.000 0.000 0.265 57 S C 1.117 175.705 174.600 -0.021 0.000 1.225 57 S CA -0.617 57.666 58.200 0.138 0.000 0.986 57 S CB 1.142 64.404 63.200 0.104 0.000 1.008 57 S HN 0.845 nan 8.310 nan 0.000 0.565 58 K N 0.982 121.307 120.400 -0.124 0.000 2.152 58 K HA -0.186 4.134 4.320 0.000 0.000 0.206 58 K C 0.945 177.297 176.600 -0.412 0.000 1.048 58 K CA 1.792 57.918 56.287 -0.269 0.000 0.933 58 K CB -0.229 32.163 32.500 -0.181 0.000 0.721 58 K HN 0.695 nan 8.250 nan 0.000 0.447 59 D N -1.784 118.480 120.400 -0.227 0.000 2.319 59 D HA -0.120 4.520 4.640 0.000 0.000 0.230 59 D C -0.242 176.038 176.300 -0.034 0.000 1.094 59 D CA 0.086 53.994 54.000 -0.154 0.000 0.856 59 D CB -0.528 40.257 40.800 -0.025 0.000 0.915 59 D HN 0.494 nan 8.370 nan 0.000 0.517 60 W N 0.028 121.307 121.300 -0.035 0.000 1.828 60 W HA -0.281 4.379 4.660 0.000 0.000 0.253 60 W C 0.274 176.595 176.519 -0.331 0.000 1.019 60 W CA 0.471 57.672 57.345 -0.239 0.000 0.447 60 W CB -2.445 26.821 29.460 -0.324 0.000 2.033 60 W HN 0.193 nan 8.180 nan 0.000 1.268 61 S N 0.878 116.582 115.700 0.006 0.000 2.548 61 S HA 0.581 5.051 4.470 0.000 0.000 0.277 61 S C -0.116 174.357 174.600 -0.211 0.000 1.315 61 S CA -0.704 57.467 58.200 -0.049 0.000 1.050 61 S CB 0.749 63.963 63.200 0.024 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.497 62 F N 1.796 121.542 119.950 -0.341 0.000 2.403 62 F HA 0.514 5.041 4.527 0.000 0.000 0.320 62 F C 0.345 175.800 175.800 -0.575 0.000 1.176 62 F CA -0.362 57.316 58.000 -0.538 0.000 1.206 62 F CB 0.522 39.018 39.000 -0.840 0.000 1.235 62 F HN 0.772 nan 8.300 nan 0.000 0.565 63 Y N -0.801 119.464 120.300 -0.058 0.000 2.519 63 Y HA 0.788 5.339 4.550 0.000 0.000 0.336 63 Y C -2.103 173.905 175.900 0.182 0.000 1.089 63 Y CA -1.920 56.186 58.100 0.010 0.000 1.025 63 Y CB 0.927 39.386 38.460 -0.001 0.000 1.318 63 Y HN 0.466 nan 8.280 nan 0.000 0.452 64 L N 3.936 125.387 121.223 0.381 0.000 2.445 64 L HA 0.542 4.883 4.340 0.000 0.000 0.262 64 L C -1.626 175.491 176.870 0.412 0.000 0.974 64 L CA -1.062 53.987 54.840 0.349 0.000 0.822 64 L CB 2.555 44.802 42.059 0.314 0.000 1.339 64 L HN 0.762 nan 8.230 nan 0.000 0.409 65 L N 2.645 124.111 121.223 0.405 0.000 2.287 65 L HA 0.532 4.872 4.340 0.000 0.000 0.287 65 L C -1.449 175.614 176.870 0.322 0.000 1.022 65 L CA 0.092 55.214 54.840 0.469 0.000 0.814 65 L CB 0.800 43.102 42.059 0.406 0.000 1.217 65 L HN 0.279 nan 8.230 nan 0.000 0.420 66 Y N 5.634 126.113 120.300 0.298 0.000 2.341 66 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 66 Y C -0.594 175.427 175.900 0.201 0.000 1.014 66 Y CA -0.222 57.994 58.100 0.193 0.000 1.111 66 Y CB 1.321 39.820 38.460 0.066 0.000 1.194 66 Y HN 0.599 nan 8.280 nan 0.000 0.462 67 Y N -0.683 119.695 120.300 0.130 0.000 2.588 67 Y HA 0.855 5.405 4.550 0.000 0.000 0.343 67 Y C -0.809 175.151 175.900 0.100 0.000 1.065 67 Y CA -1.528 56.611 58.100 0.066 0.000 1.038 67 Y CB 1.894 40.387 38.460 0.055 0.000 1.297 67 Y HN 0.476 nan 8.280 nan 0.000 0.467 68 T N 0.906 115.580 114.554 0.199 0.000 3.012 68 T HA 0.243 4.593 4.350 0.000 0.000 0.330 68 T C -1.640 173.057 174.700 -0.004 0.000 1.321 68 T CA -0.662 61.484 62.100 0.076 0.000 1.067 68 T CB 1.522 70.370 68.868 -0.033 0.000 1.235 68 T HN 0.868 nan 8.240 nan 0.000 0.479 69 E N 2.505 122.612 120.200 -0.156 0.000 2.384 69 E HA 0.523 4.873 4.350 0.000 0.000 0.266 69 E C -0.681 175.881 176.600 -0.063 0.000 1.012 69 E CA -0.166 55.974 56.400 -0.434 0.000 0.901 69 E CB 0.361 29.809 29.700 -0.421 0.000 0.967 69 E HN 0.425 nan 8.360 nan 0.000 0.435 70 F N 0.284 120.020 119.950 -0.358 0.000 2.779 70 F HA 0.547 5.074 4.527 0.000 0.000 0.316 70 F C -1.574 174.100 175.800 -0.210 0.000 1.164 70 F CA -1.161 56.686 58.000 -0.255 0.000 0.924 70 F CB 1.318 40.089 39.000 -0.382 0.000 1.348 70 F HN 0.146 nan 8.300 nan 0.000 0.467 71 T N 3.126 117.336 114.554 -0.573 0.000 2.985 71 T HA 0.505 4.855 4.350 0.000 0.000 0.315 71 T C -2.903 171.510 174.700 -0.478 0.000 1.001 71 T CA -1.030 60.739 62.100 -0.552 0.000 1.016 71 T CB 1.434 70.171 68.868 -0.218 0.000 0.993 71 T HN 0.404 nan 8.240 nan 0.000 0.454 72 P HA 0.339 nan 4.420 nan 0.000 0.269 72 P C -0.060 177.278 177.300 0.064 0.000 1.215 72 P CA -0.128 62.906 63.100 -0.110 0.000 0.780 72 P CB 0.549 32.268 31.700 0.032 0.000 0.898 73 T N -3.196 111.477 114.554 0.198 0.000 2.787 73 T HA 0.269 4.619 4.350 0.000 0.000 0.297 73 T C 0.613 175.397 174.700 0.141 0.000 1.221 73 T CA -0.660 61.517 62.100 0.128 0.000 1.006 73 T CB 1.467 70.397 68.868 0.104 0.000 1.328 73 T HN 0.368 nan 8.240 nan 0.000 0.509 74 E N 0.070 120.322 120.200 0.086 0.000 2.285 74 E HA -0.050 4.300 4.350 0.000 0.000 0.194 74 E C 1.604 178.244 176.600 0.066 0.000 0.997 74 E CA 0.967 57.407 56.400 0.067 0.000 0.845 74 E CB 0.065 29.788 29.700 0.038 0.000 0.782 74 E HN 0.692 nan 8.360 nan 0.000 0.491 75 K N 0.032 120.473 120.400 0.067 0.000 2.128 75 K HA 0.052 4.372 4.320 0.000 0.000 0.202 75 K C 0.469 177.103 176.600 0.056 0.000 1.050 75 K CA 0.309 56.626 56.287 0.050 0.000 0.966 75 K CB -0.030 32.490 32.500 0.033 0.000 0.759 75 K HN -0.150 nan 8.250 nan 0.000 0.454 76 D N 2.568 123.020 120.400 0.086 0.000 2.488 76 D HA 0.018 4.658 4.640 0.000 0.000 0.238 76 D C -0.305 176.035 176.300 0.067 0.000 1.138 76 D CA 0.605 54.628 54.000 0.037 0.000 0.873 76 D CB 0.574 41.425 40.800 0.085 0.000 1.183 76 D HN 0.173 nan 8.370 nan 0.000 0.458 77 E N 1.807 121.957 120.200 -0.084 0.000 2.145 77 E HA 0.276 4.626 4.350 0.000 0.000 0.270 77 E C -0.669 175.866 176.600 -0.109 0.000 0.906 77 E CA -0.585 55.824 56.400 0.015 0.000 0.761 77 E CB 1.129 30.834 29.700 0.008 0.000 1.116 77 E HN 0.341 nan 8.360 nan 0.000 0.408 78 Y N 0.492 120.955 120.300 0.271 0.000 2.487 78 Y HA 0.697 5.247 4.550 0.000 0.000 0.337 78 Y C 0.355 176.360 175.900 0.175 0.000 1.076 78 Y CA -0.677 57.543 58.100 0.201 0.000 1.115 78 Y CB 2.177 40.743 38.460 0.178 0.000 1.235 78 Y HN 0.595 nan 8.280 nan 0.000 0.468 79 A N 0.447 123.411 122.820 0.239 0.000 2.586 79 A HA 0.661 4.981 4.320 0.000 0.000 0.290 79 A C -1.950 175.678 177.584 0.072 0.000 1.086 79 A CA -0.736 51.391 52.037 0.151 0.000 0.665 79 A CB 1.051 20.113 19.000 0.103 0.000 1.279 79 A HN 0.811 nan 8.150 nan 0.000 0.423 80 c N 0.493 119.121 118.600 0.048 0.000 2.408 80 c HA 0.864 5.435 4.570 0.000 0.000 0.321 80 c C -0.131 173.945 174.090 -0.023 0.000 1.245 80 c CA -0.437 55.888 56.329 -0.007 0.000 1.523 80 c CB 0.707 43.215 42.510 -0.004 0.000 2.178 80 c HN 0.913 nan 8.230 nan 0.000 0.488 81 R N 4.538 125.001 120.500 -0.062 0.000 2.393 81 R HA 0.777 5.118 4.340 0.000 0.000 0.315 81 R C -1.704 174.529 176.300 -0.112 0.000 0.952 81 R CA -0.308 55.752 56.100 -0.065 0.000 0.842 81 R CB 1.348 31.615 30.300 -0.054 0.000 1.163 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 3.915 123.768 119.914 -0.102 0.000 2.604 82 V HA 0.448 4.568 4.120 0.000 0.000 0.305 82 V C -0.481 175.552 176.094 -0.102 0.000 1.043 82 V CA -0.939 61.276 62.300 -0.141 0.000 0.888 82 V CB 1.889 33.619 31.823 -0.155 0.000 0.995 82 V HN 0.845 nan 8.190 nan 0.000 0.429 83 N N 1.709 120.342 118.700 -0.112 0.000 2.258 83 N HA 0.539 5.279 4.740 0.000 0.000 0.299 83 N C -1.550 173.942 175.510 -0.030 0.000 1.047 83 N CA -0.543 52.469 53.050 -0.063 0.000 0.814 83 N CB 1.525 39.974 38.487 -0.063 0.000 1.413 83 N HN 0.952 nan 8.380 nan 0.000 0.478 84 H N 2.272 121.269 119.070 -0.122 0.000 3.037 84 H HA 0.099 4.655 4.556 0.000 0.000 0.355 84 H C 0.120 175.415 175.328 -0.055 0.000 1.263 84 H CA -0.596 55.383 56.048 -0.115 0.000 1.129 84 H CB 2.073 31.750 29.762 -0.142 0.000 1.861 84 H HN 0.352 nan 8.280 nan 0.000 0.546 85 V N 2.718 122.280 119.914 -0.587 0.000 2.546 85 V HA -0.240 3.880 4.120 0.000 0.000 0.254 85 V C 1.943 177.919 176.094 -0.196 0.000 1.076 85 V CA 2.962 65.044 62.300 -0.362 0.000 1.087 85 V CB -0.626 30.977 31.823 -0.367 0.000 0.674 85 V HN 0.905 nan 8.190 nan 0.000 0.470 86 T N -1.808 112.676 114.554 -0.117 0.000 3.085 86 T HA 0.149 4.500 4.350 0.000 0.000 0.263 86 T C 0.599 175.334 174.700 0.058 0.000 1.127 86 T CA 0.264 62.403 62.100 0.064 0.000 1.103 86 T CB -0.311 68.695 68.868 0.230 0.000 0.921 86 T HN 0.365 nan 8.240 nan 0.000 0.510 87 L N 2.286 123.533 121.223 0.040 0.000 2.282 87 L HA 0.381 4.721 4.340 0.000 0.000 0.288 87 L C 1.448 178.318 176.870 -0.000 0.000 1.033 87 L CA -0.742 54.114 54.840 0.026 0.000 0.807 87 L CB 1.712 43.789 42.059 0.031 0.000 1.209 87 L HN 0.133 nan 8.230 nan 0.000 0.423 88 S N 1.716 117.418 115.700 0.002 0.000 2.371 88 S HA -0.050 4.420 4.470 0.000 0.000 0.224 88 S C 0.570 175.165 174.600 -0.009 0.000 1.029 88 S CA 0.465 58.661 58.200 -0.005 0.000 0.978 88 S CB -0.054 63.146 63.200 -0.001 0.000 0.833 88 S HN 0.690 nan 8.310 nan 0.000 0.466 89 Q N 0.928 120.724 119.800 -0.006 0.000 2.397 89 Q HA 0.546 4.886 4.340 0.000 0.000 0.275 89 Q C -3.051 172.942 176.000 -0.012 0.000 1.090 89 Q CA -2.346 53.451 55.803 -0.010 0.000 0.809 89 Q CB 1.886 30.621 28.738 -0.007 0.000 1.362 89 Q HN 0.056 nan 8.270 nan 0.000 0.431 90 P HA -0.083 nan 4.420 nan 0.000 0.264 90 P C -1.190 176.099 177.300 -0.018 0.000 1.183 90 P CA 0.201 63.285 63.100 -0.027 0.000 0.763 90 P CB 0.459 32.139 31.700 -0.034 0.000 0.807 91 K N 3.376 123.764 120.400 -0.020 0.000 2.156 91 K HA 0.448 4.768 4.320 0.000 0.000 0.271 91 K C -0.717 175.877 176.600 -0.010 0.000 0.995 91 K CA -0.513 55.769 56.287 -0.008 0.000 0.890 91 K CB 0.405 32.904 32.500 -0.002 0.000 1.073 91 K HN 0.383 nan 8.250 nan 0.000 0.454 92 I N 4.629 125.201 120.570 0.003 0.000 2.389 92 I HA 0.219 4.389 4.170 0.000 0.000 0.288 92 I C -0.948 175.188 176.117 0.031 0.000 0.999 92 I CA -1.046 60.261 61.300 0.011 0.000 1.129 92 I CB 1.916 39.922 38.000 0.011 0.000 1.288 92 I HN 0.253 nan 8.210 nan 0.000 0.444 93 V N 6.462 126.403 119.914 0.045 0.000 2.378 93 V HA 0.322 4.443 4.120 0.000 0.000 0.288 93 V C 0.034 176.192 176.094 0.107 0.000 1.016 93 V CA -0.951 61.393 62.300 0.074 0.000 0.840 93 V CB 1.439 33.313 31.823 0.084 0.000 0.994 93 V HN 0.604 nan 8.190 nan 0.000 0.431 94 K N 3.457 123.925 120.400 0.113 0.000 2.298 94 K HA 0.179 4.500 4.320 0.000 0.000 0.280 94 K C -0.382 176.356 176.600 0.230 0.000 1.032 94 K CA -0.362 56.017 56.287 0.154 0.000 0.958 94 K CB 0.775 33.338 32.500 0.105 0.000 0.978 94 K HN 0.693 nan 8.250 nan 0.000 0.472 95 W N 4.671 126.032 121.300 0.101 0.000 2.397 95 W HA -0.014 4.646 4.660 0.000 0.000 0.327 95 W C -0.435 176.155 176.519 0.118 0.000 1.421 95 W CA -0.048 57.364 57.345 0.113 0.000 1.288 95 W CB 0.234 29.770 29.460 0.127 0.000 1.312 95 W HN 0.431 nan 8.180 nan 0.000 0.559 96 D N 5.738 126.042 120.400 -0.159 0.000 2.381 96 D HA 0.132 4.772 4.640 0.000 0.000 0.235 96 D C 1.262 177.227 176.300 -0.558 0.000 1.068 96 D CA -0.399 53.417 54.000 -0.307 0.000 0.832 96 D CB 1.039 41.797 40.800 -0.071 0.000 1.101 96 D HN 0.656 nan 8.370 nan 0.000 0.515 97 R N 2.522 122.538 120.500 -0.806 0.000 2.170 97 R HA -0.121 4.220 4.340 0.000 0.000 0.242 97 R C -0.138 176.072 176.300 -0.151 0.000 1.145 97 R CA 1.176 56.902 56.100 -0.623 0.000 0.984 97 R CB 0.311 30.291 30.300 -0.534 0.000 0.869 97 R HN 0.353 nan 8.270 nan 0.000 0.455 98 D N -0.241 120.089 120.400 -0.117 0.000 2.615 98 D HA 0.185 4.825 4.640 0.000 0.000 0.236 98 D C -0.195 176.113 176.300 0.012 0.000 1.233 98 D CA 0.265 54.249 54.000 -0.026 0.000 0.829 98 D CB 0.540 41.319 40.800 -0.035 0.000 1.024 98 D HN 0.208 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.633 119.600 0.055 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.348 55.300 0.079 0.000 0.988 99 M CB 0.000 32.639 32.600 0.066 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411