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 2qam_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 F N 1.363 121.292 119.950 -0.035 0.000 2.460 2 F HA -0.102 4.425 4.527 -0.000 0.000 0.328 2 F C 0.418 176.188 175.800 -0.051 0.000 1.081 2 F CA 1.482 59.465 58.000 -0.029 0.000 1.136 2 F CB -1.901 37.053 39.000 -0.077 0.000 1.527 2 F HN 0.751 nan 8.300 nan 0.000 0.806 3 T N 0.566 115.207 114.554 0.144 0.000 2.869 3 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 3 T C 0.168 174.919 174.700 0.085 0.000 0.987 3 T CA -0.689 61.451 62.100 0.068 0.000 1.109 3 T CB 1.782 70.673 68.868 0.038 0.000 0.932 3 T HN 0.376 nan 8.240 nan 0.000 0.518 4 I N 4.101 124.691 120.570 0.033 0.000 2.495 4 I HA 0.222 4.392 4.170 -0.000 0.000 0.277 4 I C -0.132 175.999 176.117 0.023 0.000 1.045 4 I CA -1.094 60.232 61.300 0.044 0.000 1.135 4 I CB 0.927 38.933 38.000 0.009 0.000 1.241 4 I HN 0.736 nan 8.210 nan 0.000 0.469 5 N N 6.412 125.130 118.700 0.030 0.000 2.452 5 N HA 0.561 5.301 4.740 -0.000 0.000 0.266 5 N C -0.651 174.861 175.510 0.004 0.000 1.175 5 N CA -0.206 52.853 53.050 0.014 0.000 0.945 5 N CB 1.906 40.402 38.487 0.016 0.000 1.063 5 N HN 0.598 nan 8.380 nan 0.000 0.472 6 A N 1.418 124.237 122.820 -0.003 0.000 2.557 6 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 6 A C -1.447 176.131 177.584 -0.010 0.000 1.139 6 A CA -0.806 51.222 52.037 -0.015 0.000 0.665 6 A CB 1.519 20.515 19.000 -0.007 0.000 1.285 6 A HN 0.727 nan 8.150 nan 0.000 0.433 7 E N 0.028 120.220 120.200 -0.014 0.000 2.383 7 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 7 E C -1.164 175.436 176.600 -0.000 0.000 0.918 7 E CA -0.837 55.560 56.400 -0.005 0.000 0.764 7 E CB 1.215 30.910 29.700 -0.007 0.000 1.252 7 E HN 0.453 nan 8.360 nan 0.000 0.449 8 V N 2.558 122.476 119.914 0.007 0.000 2.617 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.304 8 V C 1.056 177.156 176.094 0.010 0.000 1.040 8 V CA 0.046 62.354 62.300 0.014 0.000 1.149 8 V CB -0.214 31.618 31.823 0.015 0.000 0.914 8 V HN 0.446 nan 8.190 nan 0.000 0.487 9 R N 3.954 124.463 120.500 0.015 0.000 2.640 9 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 9 R C 1.378 177.684 176.300 0.010 0.000 1.024 9 R CA 0.089 56.196 56.100 0.012 0.000 1.085 9 R CB 0.344 30.656 30.300 0.019 0.000 0.963 9 R HN 0.727 nan 8.270 nan 0.000 0.426 10 K N 1.832 122.236 120.400 0.007 0.000 2.137 10 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 10 K C -0.122 176.482 176.600 0.006 0.000 1.052 10 K CA 1.139 57.430 56.287 0.006 0.000 0.961 10 K CB 0.485 32.988 32.500 0.004 0.000 0.741 10 K HN 0.596 nan 8.250 nan 0.000 0.452 11 E N -1.087 119.116 120.200 0.005 0.000 2.419 11 E HA 0.185 4.535 4.350 -0.000 0.000 0.222 11 E C -1.288 175.314 176.600 0.002 0.000 0.826 11 E CA -0.888 55.514 56.400 0.003 0.000 0.903 11 E CB 1.237 30.938 29.700 0.002 0.000 1.838 11 E HN 0.168 nan 8.360 nan 0.000 0.403 12 Q N -0.908 118.891 119.800 -0.003 0.000 2.874 12 Q HA 0.588 4.928 4.340 -0.000 0.000 0.303 12 Q C -0.666 175.325 176.000 -0.015 0.000 0.876 12 Q CA -0.433 55.364 55.803 -0.010 0.000 0.765 12 Q CB 1.027 29.760 28.738 -0.009 0.000 1.478 12 Q HN 0.856 nan 8.270 nan 0.000 0.434 13 G N 0.499 109.284 108.800 -0.026 0.000 2.619 13 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 13 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 13 G C -0.020 174.865 174.900 -0.025 0.000 1.256 13 G CA -0.098 44.986 45.100 -0.026 0.000 0.826 13 G HN 0.910 nan 8.290 nan 0.000 0.619 14 K N -0.061 120.325 120.400 -0.024 0.000 2.089 14 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 14 K C 2.554 179.147 176.600 -0.010 0.000 1.048 14 K CA 2.934 59.210 56.287 -0.018 0.000 0.926 14 K CB -0.801 31.689 32.500 -0.015 0.000 0.714 14 K HN 0.966 nan 8.250 nan 0.000 0.448 15 G N 0.368 109.163 108.800 -0.008 0.000 2.736 15 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.214 15 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.214 15 G C 1.529 176.428 174.900 -0.002 0.000 1.327 15 G CA 1.416 46.514 45.100 -0.004 0.000 0.818 15 G HN 0.481 nan 8.290 nan 0.000 0.611 16 A N 0.365 123.184 122.820 -0.002 0.000 1.870 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 16 A C 2.704 180.291 177.584 0.005 0.000 1.224 16 A CA 3.134 55.171 52.037 0.001 0.000 0.650 16 A CB -1.211 17.789 19.000 0.001 0.000 0.836 16 A HN 0.444 nan 8.150 nan 0.000 0.454 17 S N -0.740 114.961 115.700 0.002 0.000 2.380 17 S HA -0.308 4.162 4.470 -0.000 0.000 0.229 17 S C 2.071 176.683 174.600 0.020 0.000 1.050 17 S CA 2.086 60.292 58.200 0.011 0.000 1.100 17 S CB -0.461 62.735 63.200 -0.007 0.000 0.984 17 S HN 0.607 nan 8.310 nan 0.000 0.434 18 R N 1.269 121.775 120.500 0.011 0.000 2.139 18 R HA 0.002 4.342 4.340 -0.000 0.000 0.243 18 R C 2.299 178.606 176.300 0.012 0.000 1.145 18 R CA 1.430 57.537 56.100 0.012 0.000 0.976 18 R CB -0.254 30.050 30.300 0.007 0.000 0.866 18 R HN 0.385 nan 8.270 nan 0.000 0.449 19 R N -0.440 120.066 120.500 0.010 0.000 2.073 19 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 19 R C 2.268 178.575 176.300 0.012 0.000 1.120 19 R CA 1.562 57.667 56.100 0.009 0.000 0.967 19 R CB -0.427 29.876 30.300 0.006 0.000 0.862 19 R HN 0.214 nan 8.270 nan 0.000 0.436 20 L N 0.426 121.661 121.223 0.019 0.000 2.012 20 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 20 L C 2.522 179.415 176.870 0.037 0.000 1.073 20 L CA 1.552 56.408 54.840 0.027 0.000 0.748 20 L CB -0.587 41.492 42.059 0.034 0.000 0.891 20 L HN 0.165 nan 8.230 nan 0.000 0.431 21 R N 0.273 120.800 120.500 0.044 0.000 2.127 21 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 21 R C 2.391 178.676 176.300 -0.025 0.000 1.134 21 R CA 1.229 57.344 56.100 0.026 0.000 0.975 21 R CB -0.550 29.761 30.300 0.019 0.000 0.865 21 R HN 0.395 nan 8.270 nan 0.000 0.447 22 A N 1.127 123.940 122.820 -0.012 0.000 2.070 22 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 22 A C 1.771 179.346 177.584 -0.016 0.000 1.159 22 A CA 1.568 53.593 52.037 -0.021 0.000 0.656 22 A CB -0.091 18.904 19.000 -0.009 0.000 0.800 22 A HN 0.339 nan 8.150 nan 0.000 0.453 23 A N -1.194 121.626 122.820 -0.001 0.000 2.827 23 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 23 A C 0.678 178.279 177.584 0.028 0.000 1.237 23 A CA 0.353 52.395 52.037 0.010 0.000 0.964 23 A CB -0.449 18.559 19.000 0.012 0.000 1.143 23 A HN 0.468 nan 8.150 nan 0.000 0.554 24 N N 0.042 118.753 118.700 0.019 0.000 2.124 24 N HA -0.257 4.483 4.740 -0.000 0.000 0.216 24 N C 0.014 175.633 175.510 0.181 0.000 0.473 24 N CA 2.309 55.408 53.050 0.082 0.000 4.165 24 N CB -1.374 37.192 38.487 0.132 0.000 0.769 24 N HN 0.641 nan 8.380 nan 0.000 0.240 25 K N 2.012 122.474 120.400 0.104 0.000 2.166 25 K HA -0.016 4.304 4.320 -0.000 0.000 0.258 25 K C -0.357 176.276 176.600 0.055 0.000 1.207 25 K CA 0.399 56.705 56.287 0.032 0.000 1.227 25 K CB -1.197 31.298 32.500 -0.009 0.000 0.872 25 K HN 0.396 nan 8.250 nan 0.000 0.426 26 F N 2.815 122.818 119.950 0.089 0.000 2.394 26 F HA 0.457 4.984 4.527 -0.000 0.000 0.340 26 F C -2.133 173.722 175.800 0.092 0.000 1.105 26 F CA -3.473 54.577 58.000 0.084 0.000 1.124 26 F CB 0.254 39.331 39.000 0.129 0.000 1.145 26 F HN 0.287 nan 8.300 nan 0.000 0.505 27 P HA 0.463 nan 4.420 nan 0.000 0.273 27 P C -0.952 176.525 177.300 0.295 0.000 1.250 27 P CA 0.003 63.185 63.100 0.137 0.000 0.793 27 P CB 1.542 33.313 31.700 0.118 0.000 1.011 28 A N -0.002 122.969 122.820 0.251 0.000 2.438 28 A HA 0.696 5.016 4.320 -0.000 0.000 0.301 28 A C -1.535 176.191 177.584 0.236 0.000 1.101 28 A CA -0.431 51.763 52.037 0.261 0.000 0.621 28 A CB 0.336 19.332 19.000 -0.006 0.000 1.350 28 A HN 0.484 nan 8.150 nan 0.000 0.496 29 I N -2.573 118.106 120.570 0.181 0.000 3.102 29 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 29 I C -0.989 175.243 176.117 0.190 0.000 1.246 29 I CA -0.799 60.635 61.300 0.222 0.000 0.979 29 I CB 1.878 40.075 38.000 0.328 0.000 1.267 29 I HN 0.490 nan 8.210 nan 0.000 0.451 30 I N 3.838 124.521 120.570 0.187 0.000 2.583 30 I HA 0.380 4.550 4.170 -0.000 0.000 0.276 30 I C -1.290 174.880 176.117 0.088 0.000 1.089 30 I CA -0.478 60.881 61.300 0.097 0.000 1.103 30 I CB 0.883 38.944 38.000 0.102 0.000 1.209 30 I HN 0.698 nan 8.210 nan 0.000 0.484 31 Y N 3.814 124.165 120.300 0.086 0.000 2.567 31 Y HA 1.001 5.551 4.550 -0.000 0.000 0.333 31 Y C 0.370 176.299 175.900 0.047 0.000 1.106 31 Y CA -1.148 56.987 58.100 0.059 0.000 1.157 31 Y CB 1.503 39.996 38.460 0.056 0.000 1.277 31 Y HN 0.618 nan 8.280 nan 0.000 0.490 32 G N -0.817 108.125 108.800 0.238 0.000 2.381 32 G HA2 0.462 4.422 3.960 -0.000 0.000 0.672 32 G HA3 0.462 4.422 3.960 -0.000 0.000 0.672 32 G C -0.091 174.855 174.900 0.076 0.000 1.324 32 G CA -0.121 45.062 45.100 0.139 0.000 0.975 32 G HN 2.302 nan 8.290 nan 0.000 0.593 33 G N -0.079 108.753 108.800 0.054 0.000 2.574 33 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.286 33 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.286 33 G C 1.089 176.012 174.900 0.038 0.000 1.212 33 G CA 1.540 46.660 45.100 0.034 0.000 0.979 33 G HN 1.447 nan 8.290 nan 0.000 0.557 34 K N 1.312 121.729 120.400 0.029 0.000 2.121 34 K HA 0.154 4.474 4.320 -0.000 0.000 0.203 34 K C 1.050 177.670 176.600 0.032 0.000 1.041 34 K CA 0.877 57.180 56.287 0.027 0.000 0.969 34 K CB -0.076 32.435 32.500 0.018 0.000 0.799 34 K HN 0.774 nan 8.250 nan 0.000 0.456 35 E N 2.162 122.380 120.200 0.030 0.000 2.452 35 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 35 E C -0.353 176.278 176.600 0.052 0.000 0.987 35 E CA -0.512 55.908 56.400 0.034 0.000 0.926 35 E CB 0.426 30.142 29.700 0.027 0.000 0.934 35 E HN 0.170 nan 8.360 nan 0.000 0.452 36 A N 4.062 126.913 122.820 0.050 0.000 2.366 36 A HA 0.237 4.557 4.320 -0.000 0.000 0.250 36 A C -1.980 175.657 177.584 0.089 0.000 1.099 36 A CA -1.135 50.940 52.037 0.064 0.000 0.794 36 A CB -0.465 18.563 19.000 0.047 0.000 1.056 36 A HN 0.486 nan 8.150 nan 0.000 0.499 37 P HA 0.164 nan 4.420 nan 0.000 0.264 37 P C -0.855 176.516 177.300 0.117 0.000 1.179 37 P CA 0.220 63.417 63.100 0.163 0.000 0.763 37 P CB 0.223 32.020 31.700 0.162 0.000 0.806 38 L N 3.264 124.562 121.223 0.125 0.000 2.280 38 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 38 L C -0.513 176.421 176.870 0.106 0.000 1.023 38 L CA -0.711 54.185 54.840 0.094 0.000 0.819 38 L CB 0.730 42.834 42.059 0.076 0.000 1.212 38 L HN 0.360 nan 8.230 nan 0.000 0.420 39 A N 7.523 130.393 122.820 0.083 0.000 2.279 39 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 39 A C -0.292 177.329 177.584 0.060 0.000 1.300 39 A CA -0.512 51.573 52.037 0.080 0.000 0.925 39 A CB -0.332 18.703 19.000 0.058 0.000 1.152 39 A HN 0.711 nan 8.150 nan 0.000 0.544 40 I N -0.166 120.443 120.570 0.066 0.000 3.002 40 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 40 I C -0.511 175.605 176.117 -0.002 0.000 1.087 40 I CA -1.090 60.230 61.300 0.034 0.000 1.017 40 I CB 1.947 39.974 38.000 0.045 0.000 1.226 40 I HN 0.745 nan 8.210 nan 0.000 0.443 41 E N 4.357 124.531 120.200 -0.043 0.000 2.795 41 E HA 0.485 4.835 4.350 -0.000 0.000 0.226 41 E C -0.892 175.601 176.600 -0.179 0.000 1.088 41 E CA -0.708 55.628 56.400 -0.106 0.000 0.812 41 E CB 0.629 30.297 29.700 -0.054 0.000 1.328 41 E HN 0.625 nan 8.360 nan 0.000 0.410 42 L N -0.498 120.535 121.223 -0.318 0.000 2.439 42 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 42 L C 0.696 177.319 176.870 -0.413 0.000 1.179 42 L CA -0.863 53.783 54.840 -0.322 0.000 0.828 42 L CB 0.367 42.253 42.059 -0.288 0.000 1.106 42 L HN 0.368 nan 8.230 nan 0.000 0.467 43 D N 0.076 120.381 120.400 -0.157 0.000 2.400 43 D HA -0.104 4.536 4.640 -0.000 0.000 0.238 43 D C 0.553 176.926 176.300 0.123 0.000 1.157 43 D CA 0.196 54.185 54.000 -0.017 0.000 0.889 43 D CB 0.946 41.764 40.800 0.030 0.000 1.199 43 D HN 0.764 nan 8.370 nan 0.000 0.436 44 H N 2.616 121.810 119.070 0.206 0.000 2.343 44 H HA -0.085 4.471 4.556 -0.000 0.000 0.307 44 H C 1.293 176.753 175.328 0.220 0.000 1.045 44 H CA 1.884 58.180 56.048 0.413 0.000 1.281 44 H CB -0.205 29.723 29.762 0.276 0.000 1.425 44 H HN 0.483 nan 8.280 nan 0.000 0.540 45 D N -0.013 120.453 120.400 0.110 0.000 2.248 45 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 45 D C 1.992 178.275 176.300 -0.028 0.000 1.013 45 D CA 1.630 55.628 54.000 -0.005 0.000 0.883 45 D CB 0.017 40.852 40.800 0.058 0.000 0.915 45 D HN 0.188 nan 8.370 nan 0.000 0.448 46 K N 0.127 120.543 120.400 0.028 0.000 1.973 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 46 K C 2.184 178.790 176.600 0.010 0.000 1.047 46 K CA 0.539 56.843 56.287 0.029 0.000 0.937 46 K CB -0.867 31.662 32.500 0.049 0.000 0.721 46 K HN 0.032 nan 8.250 nan 0.000 0.440 47 V N 0.966 120.914 119.914 0.057 0.000 2.759 47 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 47 V C 2.150 178.131 176.094 -0.189 0.000 1.080 47 V CA 1.455 63.777 62.300 0.037 0.000 1.101 47 V CB -0.481 31.537 31.823 0.325 0.000 0.698 47 V HN 0.293 nan 8.190 nan 0.000 0.477 48 M N 1.244 120.707 119.600 -0.229 0.000 2.086 48 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 48 M C 1.781 177.921 176.300 -0.266 0.000 1.067 48 M CA 1.863 56.939 55.300 -0.373 0.000 1.116 48 M CB -1.037 31.250 32.600 -0.523 0.000 1.348 48 M HN 0.405 nan 8.290 nan 0.000 0.407 49 N N -1.157 117.438 118.700 -0.175 0.000 2.409 49 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 49 N C 1.643 177.087 175.510 -0.110 0.000 1.032 49 N CA 1.027 54.012 53.050 -0.108 0.000 0.898 49 N CB -0.069 38.391 38.487 -0.045 0.000 0.971 49 N HN 0.442 nan 8.380 nan 0.000 0.441 50 M N 0.862 120.350 119.600 -0.186 0.000 2.099 50 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 50 M C 2.121 178.114 176.300 -0.512 0.000 1.067 50 M CA 1.537 56.722 55.300 -0.192 0.000 1.124 50 M CB -0.220 32.284 32.600 -0.159 0.000 1.353 50 M HN 0.101 nan 8.290 nan 0.000 0.410 51 Q N 0.436 119.634 119.800 -1.003 0.000 2.437 51 Q HA 0.047 4.387 4.340 -0.000 0.000 0.210 51 Q C 1.615 177.574 176.000 -0.069 0.000 0.972 51 Q CA 1.480 56.754 55.803 -0.882 0.000 0.903 51 Q CB -0.833 27.440 28.738 -0.775 0.000 0.967 51 Q HN 0.413 nan 8.270 nan 0.000 0.486 52 A N 0.813 123.577 122.820 -0.094 0.000 2.070 52 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 52 A C 0.761 178.399 177.584 0.089 0.000 1.159 52 A CA 0.698 52.740 52.037 0.009 0.000 0.656 52 A CB -0.127 18.863 19.000 -0.017 0.000 0.800 52 A HN 0.117 nan 8.150 nan 0.000 0.453 53 K N 0.049 120.534 120.400 0.142 0.000 2.227 53 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 53 K C 1.046 177.821 176.600 0.291 0.000 1.041 53 K CA 0.419 56.838 56.287 0.220 0.000 0.905 53 K CB 1.315 34.005 32.500 0.318 0.000 1.068 53 K HN 0.167 nan 8.250 nan 0.000 0.470 54 A N 3.634 126.595 122.820 0.235 0.000 2.148 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 54 A C 1.537 179.299 177.584 0.298 0.000 1.161 54 A CA 1.665 53.849 52.037 0.245 0.000 0.662 54 A CB -0.232 18.856 19.000 0.146 0.000 0.799 54 A HN 0.731 nan 8.150 nan 0.000 0.466 55 E N -1.216 119.183 120.200 0.330 0.000 2.152 55 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 55 E C 1.454 178.233 176.600 0.298 0.000 0.983 55 E CA 0.759 57.390 56.400 0.385 0.000 0.818 55 E CB -0.491 29.517 29.700 0.514 0.000 0.758 55 E HN 0.685 nan 8.360 nan 0.000 0.467 56 F N -0.063 119.811 119.950 -0.127 0.000 2.236 56 F HA -0.212 4.315 4.527 -0.000 0.000 0.302 56 F C 0.563 176.024 175.800 -0.565 0.000 1.073 56 F CA 1.181 58.717 58.000 -0.774 0.000 1.336 56 F CB 0.113 38.648 39.000 -0.776 0.000 1.040 56 F HN 0.035 nan 8.300 nan 0.000 0.507 57 Y N -0.974 119.346 120.300 0.034 0.000 2.774 57 Y HA 0.303 4.853 4.550 -0.000 0.000 0.305 57 Y C 1.020 176.923 175.900 0.005 0.000 1.067 57 Y CA -0.055 58.053 58.100 0.014 0.000 1.304 57 Y CB 0.090 38.600 38.460 0.084 0.000 1.209 57 Y HN -0.050 nan 8.280 nan 0.000 0.543 58 S N -2.084 113.665 115.700 0.082 0.000 3.050 58 S HA -0.002 4.468 4.470 -0.000 0.000 0.261 58 S C 0.118 174.743 174.600 0.042 0.000 1.057 58 S CA -0.415 57.832 58.200 0.080 0.000 1.012 58 S CB 0.863 64.132 63.200 0.115 0.000 0.919 58 S HN 0.290 nan 8.310 nan 0.000 0.429 59 E N 2.293 122.530 120.200 0.062 0.000 2.283 59 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 59 E C -0.686 175.901 176.600 -0.022 0.000 1.045 59 E CA -0.259 56.182 56.400 0.067 0.000 0.884 59 E CB 1.437 31.254 29.700 0.195 0.000 1.106 59 E HN 0.045 nan 8.360 nan 0.000 0.408 60 V N 5.763 125.659 119.914 -0.031 0.000 2.324 60 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 60 V C 0.799 176.823 176.094 -0.117 0.000 1.144 60 V CA 0.066 62.308 62.300 -0.096 0.000 1.158 60 V CB -1.247 30.531 31.823 -0.075 0.000 1.254 60 V HN 0.478 nan 8.190 nan 0.000 0.492 61 L N 3.722 124.798 121.223 -0.246 0.000 2.477 61 L HA 0.191 4.531 4.340 -0.000 0.000 0.289 61 L C 0.835 177.554 176.870 -0.252 0.000 1.279 61 L CA 0.582 55.245 54.840 -0.294 0.000 0.825 61 L CB -0.089 41.541 42.059 -0.715 0.000 1.085 61 L HN 0.722 nan 8.230 nan 0.000 0.548 62 T N -0.941 113.502 114.554 -0.186 0.000 2.965 62 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 62 T C -0.765 173.844 174.700 -0.152 0.000 0.991 62 T CA -0.667 61.338 62.100 -0.157 0.000 1.001 62 T CB 0.711 69.534 68.868 -0.074 0.000 0.984 62 T HN 0.238 nan 8.240 nan 0.000 0.446 63 I N 3.608 124.061 120.570 -0.196 0.000 2.321 63 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 63 I C -0.004 176.071 176.117 -0.070 0.000 0.998 63 I CA -0.868 60.352 61.300 -0.133 0.000 1.227 63 I CB 1.748 39.651 38.000 -0.162 0.000 1.368 63 I HN 0.480 nan 8.210 nan 0.000 0.466 64 V N 7.219 127.111 119.914 -0.037 0.000 2.383 64 V HA 0.562 4.682 4.120 -0.000 0.000 0.275 64 V C -0.105 175.981 176.094 -0.014 0.000 1.036 64 V CA -0.620 61.666 62.300 -0.023 0.000 0.889 64 V CB 1.212 33.027 31.823 -0.014 0.000 0.985 64 V HN 0.542 nan 8.190 nan 0.000 0.459 65 V N 0.814 120.721 119.914 -0.012 0.000 2.612 65 V HA 0.658 4.778 4.120 -0.000 0.000 0.301 65 V C -0.167 175.925 176.094 -0.004 0.000 1.059 65 V CA -0.790 61.507 62.300 -0.005 0.000 0.886 65 V CB 1.486 33.309 31.823 0.001 0.000 1.007 65 V HN 0.784 nan 8.190 nan 0.000 0.426 66 D N 2.999 123.397 120.400 -0.002 0.000 2.873 66 D HA -0.134 4.506 4.640 -0.000 0.000 0.228 66 D C 1.360 177.658 176.300 -0.003 0.000 1.122 66 D CA 2.215 56.214 54.000 -0.002 0.000 0.758 66 D CB -1.115 39.685 40.800 0.000 0.000 1.094 66 D HN 2.107 nan 8.370 nan 0.000 0.434 67 G N -0.500 108.297 108.800 -0.004 0.000 2.377 67 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.250 67 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.250 67 G C 0.542 175.437 174.900 -0.008 0.000 1.039 67 G CA 1.335 46.432 45.100 -0.005 0.000 0.625 67 G HN 0.673 nan 8.290 nan 0.000 0.526 68 K N 0.629 121.024 120.400 -0.009 0.000 2.502 68 K HA 0.805 5.125 4.320 -0.000 0.000 0.252 68 K C 0.181 176.770 176.600 -0.018 0.000 1.043 68 K CA -0.320 55.959 56.287 -0.013 0.000 0.999 68 K CB 1.269 33.762 32.500 -0.011 0.000 1.343 68 K HN 0.475 nan 8.250 nan 0.000 0.513 69 E N -0.240 119.945 120.200 -0.024 0.000 2.449 69 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 69 E C 0.033 176.607 176.600 -0.043 0.000 1.059 69 E CA -0.726 55.653 56.400 -0.036 0.000 0.854 69 E CB 0.615 30.290 29.700 -0.042 0.000 1.465 69 E HN 0.572 nan 8.360 nan 0.000 0.462 70 I N -2.740 117.792 120.570 -0.065 0.000 4.706 70 I HA 0.333 4.503 4.170 -0.000 0.000 0.321 70 I C -0.379 175.683 176.117 -0.092 0.000 1.249 70 I CA 0.042 61.300 61.300 -0.069 0.000 1.321 70 I CB -0.810 37.148 38.000 -0.069 0.000 1.342 70 I HN 0.642 nan 8.210 nan 0.000 0.463 71 K N 2.895 123.220 120.400 -0.125 0.000 6.402 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.650 71 K C -0.438 176.064 176.600 -0.165 0.000 1.670 71 K CA 0.721 56.922 56.287 -0.143 0.000 1.619 71 K CB -1.260 31.183 32.500 -0.094 0.000 1.825 71 K HN 0.542 nan 8.250 nan 0.000 0.338 72 V N -1.506 118.258 119.914 -0.250 0.000 3.181 72 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 72 V C -0.100 175.810 176.094 -0.308 0.000 1.214 72 V CA -1.304 60.852 62.300 -0.240 0.000 1.053 72 V CB 2.148 33.835 31.823 -0.226 0.000 1.069 72 V HN 0.464 nan 8.190 nan 0.000 0.441 73 K N 0.837 121.107 120.400 -0.216 0.000 2.098 73 K HA 0.800 5.120 4.320 -0.000 0.000 0.244 73 K C -0.142 176.379 176.600 -0.132 0.000 1.014 73 K CA -0.078 56.090 56.287 -0.199 0.000 0.917 73 K CB 1.647 34.081 32.500 -0.109 0.000 1.072 73 K HN 1.104 nan 8.250 nan 0.000 0.477 74 A N 1.283 124.049 122.820 -0.091 0.000 2.290 74 A HA 0.144 4.464 4.320 -0.000 0.000 0.310 74 A C 0.406 178.036 177.584 0.076 0.000 1.202 74 A CA -0.421 51.679 52.037 0.104 0.000 0.837 74 A CB 1.209 20.198 19.000 -0.018 0.000 1.139 74 A HN 0.643 nan 8.150 nan 0.000 0.509 75 Q N 0.509 120.351 119.800 0.070 0.000 2.103 75 Q HA 0.082 4.422 4.340 -0.000 0.000 0.193 75 Q C 0.034 176.087 176.000 0.088 0.000 0.986 75 Q CA 1.239 57.078 55.803 0.060 0.000 0.834 75 Q CB 0.034 28.800 28.738 0.046 0.000 0.915 75 Q HN 0.910 nan 8.270 nan 0.000 0.483 76 D N -1.456 118.979 120.400 0.058 0.000 2.723 76 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 76 D C -1.460 174.863 176.300 0.039 0.000 1.134 76 D CA -0.804 53.233 54.000 0.061 0.000 1.099 76 D CB 1.816 42.646 40.800 0.050 0.000 1.287 76 D HN -0.070 nan 8.370 nan 0.000 0.634 77 V N 0.438 120.366 119.914 0.024 0.000 2.851 77 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 77 V C -2.066 174.022 176.094 -0.011 0.000 1.330 77 V CA -0.432 61.869 62.300 0.001 0.000 0.944 77 V CB 1.726 33.616 31.823 0.111 0.000 1.090 77 V HN 0.537 nan 8.190 nan 0.000 0.436 78 Q N 6.376 126.158 119.800 -0.030 0.000 2.563 78 Q HA 0.468 4.808 4.340 -0.000 0.000 0.232 78 Q C 0.192 176.177 176.000 -0.026 0.000 1.106 78 Q CA -0.619 55.186 55.803 0.003 0.000 0.913 78 Q CB 1.036 29.817 28.738 0.073 0.000 1.175 78 Q HN 0.801 nan 8.270 nan 0.000 0.540 79 R N 0.128 120.611 120.500 -0.029 0.000 2.652 79 R HA 0.286 4.626 4.340 -0.000 0.000 0.272 79 R C -0.107 176.190 176.300 -0.006 0.000 1.162 79 R CA -0.693 55.392 56.100 -0.027 0.000 1.199 79 R CB 0.374 30.661 30.300 -0.021 0.000 1.166 79 R HN 0.415 nan 8.270 nan 0.000 0.597 80 H N 0.046 119.068 119.070 -0.078 0.000 2.562 80 H HA 0.126 4.682 4.556 -0.000 0.000 0.352 80 H C -1.640 173.650 175.328 -0.063 0.000 1.125 80 H CA -1.386 54.601 56.048 -0.101 0.000 1.379 80 H CB 1.292 30.949 29.762 -0.175 0.000 1.464 80 H HN 0.340 nan 8.280 nan 0.000 0.563 81 P HA -0.164 nan 4.420 nan 0.000 0.217 81 P C -0.642 176.827 177.300 0.283 0.000 1.148 81 P CA 1.755 64.843 63.100 -0.019 0.000 0.828 81 P CB 0.081 31.770 31.700 -0.019 0.000 0.783 82 Y N -5.648 114.826 120.300 0.290 0.000 3.022 82 Y HA 0.488 5.038 4.550 -0.000 0.000 0.275 82 Y C -0.315 175.683 175.900 0.164 0.000 1.071 82 Y CA -0.898 57.320 58.100 0.195 0.000 1.276 82 Y CB -0.163 38.369 38.460 0.119 0.000 1.325 82 Y HN -0.349 nan 8.280 nan 0.000 0.594 83 K N 2.200 122.565 120.400 -0.059 0.000 2.345 83 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 83 K C -2.918 173.601 176.600 -0.135 0.000 0.934 83 K CA -2.180 53.914 56.287 -0.320 0.000 0.801 83 K CB 1.924 33.851 32.500 -0.954 0.000 1.137 83 K HN -0.206 nan 8.250 nan 0.000 0.424 84 P HA -0.105 nan 4.420 nan 0.000 0.240 84 P C -1.313 175.973 177.300 -0.022 0.000 1.594 84 P CA 0.616 63.693 63.100 -0.039 0.000 1.184 84 P CB -0.257 31.425 31.700 -0.031 0.000 1.915 85 K N -0.003 120.393 120.400 -0.007 0.000 2.580 85 K HA 0.563 4.883 4.320 -0.000 0.000 0.288 85 K C -1.435 175.181 176.600 0.027 0.000 1.041 85 K CA -1.078 55.257 56.287 0.082 0.000 0.855 85 K CB 0.752 33.346 32.500 0.156 0.000 1.543 85 K HN -0.080 nan 8.250 nan 0.000 0.388 86 L N -0.092 121.169 121.223 0.064 0.000 2.271 86 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 86 L C 0.568 177.316 176.870 -0.204 0.000 1.013 86 L CA -0.668 54.055 54.840 -0.196 0.000 0.820 86 L CB 1.824 43.540 42.059 -0.571 0.000 1.352 86 L HN 0.827 nan 8.230 nan 0.000 0.443 87 Q N -1.203 118.486 119.800 -0.185 0.000 2.570 87 Q HA 0.156 4.496 4.340 -0.000 0.000 0.222 87 Q C -0.710 175.393 176.000 0.172 0.000 0.769 87 Q CA -0.118 55.681 55.803 -0.007 0.000 0.934 87 Q CB 1.377 30.137 28.738 0.036 0.000 1.309 87 Q HN 0.591 nan 8.270 nan 0.000 0.565 88 H N 0.418 119.497 119.070 0.015 0.000 3.149 88 H HA 0.444 5.000 4.556 -0.000 0.000 0.334 88 H C -1.780 173.565 175.328 0.029 0.000 1.000 88 H CA -1.097 55.009 56.048 0.097 0.000 1.415 88 H CB 0.734 30.537 29.762 0.068 0.000 1.819 88 H HN 0.158 nan 8.280 nan 0.000 0.486 89 I N 1.160 121.477 120.570 -0.423 0.000 2.530 89 I HA 0.523 4.693 4.170 -0.000 0.000 0.297 89 I C -0.726 174.950 176.117 -0.735 0.000 1.011 89 I CA -0.729 60.275 61.300 -0.494 0.000 1.107 89 I CB 1.864 39.663 38.000 -0.334 0.000 1.285 89 I HN 0.383 nan 8.210 nan 0.000 0.436 90 D N 5.429 125.531 120.400 -0.496 0.000 2.198 90 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 90 D C -1.152 174.978 176.300 -0.283 0.000 1.079 90 D CA 0.434 54.258 54.000 -0.295 0.000 0.854 90 D CB 0.909 41.712 40.800 0.006 0.000 1.148 90 D HN 0.430 nan 8.370 nan 0.000 0.456 91 F N 1.482 121.321 119.950 -0.186 0.000 2.427 91 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 91 F C 0.072 175.598 175.800 -0.456 0.000 1.125 91 F CA -1.308 56.542 58.000 -0.250 0.000 0.989 91 F CB 1.645 40.544 39.000 -0.169 0.000 1.165 91 F HN 0.037 nan 8.300 nan 0.000 0.442 92 V N 6.050 125.838 119.914 -0.209 0.000 2.439 92 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 92 V C 0.234 176.211 176.094 -0.194 0.000 1.039 92 V CA -0.772 61.311 62.300 -0.361 0.000 0.913 92 V CB 0.880 32.569 31.823 -0.223 0.000 0.983 92 V HN 0.612 nan 8.190 nan 0.000 0.460 93 R N 4.779 125.178 120.500 -0.168 0.000 2.537 93 R HA 0.154 4.494 4.340 -0.000 0.000 0.281 93 R C 0.682 176.935 176.300 -0.077 0.000 0.988 93 R CA 0.729 56.772 56.100 -0.094 0.000 1.077 93 R CB 0.153 30.427 30.300 -0.044 0.000 0.932 93 R HN 0.970 nan 8.270 nan 0.000 0.409 94 A N 0.000 122.771 122.820 -0.081 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 94 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486