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 2qzi_1_D DATA FIRST_RESID 3 DATA SEQUENCE LINTTWTHQE LVNNQLDNTD AFLVETYSAG NTDVVFTQAP KHYELLISNK DATA SEQUENCE HRAVKDNELE VIREFFLKRK IDKDIVLXDK LRTVHTDKLI EISFPTTV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.785 176.870 -0.142 0.000 1.165 3 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 3 L CB 0.000 41.706 42.059 -0.588 0.000 0.961 4 I N -1.472 119.120 120.570 0.037 0.000 2.525 4 I HA 0.510 4.683 4.170 0.005 0.000 0.301 4 I C 0.412 176.629 176.117 0.168 0.000 0.992 4 I CA -0.436 60.935 61.300 0.119 0.000 1.162 4 I CB 1.692 39.746 38.000 0.089 0.000 1.332 4 I HN 0.301 nan 8.210 nan 0.000 0.458 5 N N 3.756 122.503 118.700 0.079 0.000 2.452 5 N HA 0.052 4.795 4.740 0.005 0.000 0.266 5 N C 0.577 176.074 175.510 -0.021 0.000 1.209 5 N CA 0.476 53.367 53.050 -0.266 0.000 0.929 5 N CB 0.636 39.058 38.487 -0.109 0.000 1.063 5 N HN 0.826 nan 8.380 nan 0.000 0.472 6 T N -1.059 113.401 114.554 -0.158 0.000 3.145 6 T HA 0.096 4.449 4.350 0.005 0.000 0.281 6 T C 1.373 176.030 174.700 -0.071 0.000 1.003 6 T CA -0.269 61.808 62.100 -0.039 0.000 0.901 6 T CB -0.102 68.714 68.868 -0.086 0.000 1.112 6 T HN 0.276 nan 8.240 nan 0.000 0.535 7 T N 1.768 116.292 114.554 -0.050 0.000 2.635 7 T HA -0.178 4.176 4.350 0.005 0.000 0.267 7 T C 1.538 176.296 174.700 0.097 0.000 1.040 7 T CA 2.171 64.277 62.100 0.009 0.000 1.156 7 T CB -0.694 68.196 68.868 0.038 0.000 0.863 7 T HN 0.862 nan 8.240 nan 0.000 0.430 8 W N 2.567 123.881 121.300 0.024 0.000 2.308 8 W HA -0.265 4.396 4.660 0.002 0.000 0.301 8 W C 2.361 178.909 176.519 0.048 0.000 1.220 8 W CA 2.118 59.482 57.345 0.032 0.000 1.240 8 W CB -1.235 28.234 29.460 0.016 0.000 1.142 8 W HN 0.310 nan 8.180 nan 0.000 0.521 9 T N -0.483 113.556 114.554 -0.857 0.000 2.770 9 T HA -0.197 4.156 4.350 0.005 0.000 0.263 9 T C 0.535 175.036 174.700 -0.333 0.000 1.039 9 T CA 1.486 63.134 62.100 -0.754 0.000 1.142 9 T CB -0.944 67.378 68.868 -0.909 0.000 0.868 9 T HN 0.293 nan 8.240 nan 0.000 0.435 10 H N 1.855 120.769 119.070 -0.259 0.000 3.220 10 H HA 0.349 4.909 4.556 0.006 0.000 0.225 10 H C 1.405 176.686 175.328 -0.079 0.000 1.869 10 H CA -0.252 55.713 56.048 -0.139 0.000 1.428 10 H CB 0.095 29.793 29.762 -0.107 0.000 1.792 10 H HN 0.316 nan 8.280 nan 0.000 0.595 11 Q N 1.188 120.990 119.800 0.003 0.000 2.061 11 Q HA -0.099 4.244 4.340 0.005 0.000 0.195 11 Q C 1.919 177.929 176.000 0.017 0.000 0.967 11 Q CA 1.135 56.950 55.803 0.020 0.000 0.829 11 Q CB -0.015 28.733 28.738 0.015 0.000 0.900 11 Q HN 0.803 nan 8.270 nan 0.000 0.450 12 E N 0.603 120.801 120.200 -0.003 0.000 2.136 12 E HA -0.214 4.139 4.350 0.005 0.000 0.202 12 E C 1.733 178.339 176.600 0.010 0.000 1.019 12 E CA 1.464 57.862 56.400 -0.003 0.000 0.819 12 E CB -0.480 29.208 29.700 -0.021 0.000 0.739 12 E HN 0.236 nan 8.360 nan 0.000 0.458 13 L N 0.443 121.682 121.223 0.027 0.000 2.567 13 L HA 0.069 4.412 4.340 0.005 0.000 0.225 13 L C 2.041 178.939 176.870 0.046 0.000 1.119 13 L CA -0.142 54.725 54.840 0.046 0.000 0.871 13 L CB 0.473 42.580 42.059 0.081 0.000 1.036 13 L HN 0.013 nan 8.230 nan 0.000 0.459 14 V N -0.016 119.926 119.914 0.046 0.000 2.426 14 V HA -0.136 3.987 4.120 0.005 0.000 0.242 14 V C 1.909 178.014 176.094 0.018 0.000 1.036 14 V CA 1.643 63.960 62.300 0.029 0.000 1.044 14 V CB -0.272 31.575 31.823 0.040 0.000 0.688 14 V HN 0.465 nan 8.190 nan 0.000 0.462 15 N N 0.610 119.323 118.700 0.021 0.000 2.149 15 N HA -0.241 4.502 4.740 0.005 0.000 0.188 15 N C 1.692 177.209 175.510 0.011 0.000 1.019 15 N CA 1.670 54.730 53.050 0.017 0.000 0.857 15 N CB -0.213 38.285 38.487 0.017 0.000 0.997 15 N HN 0.465 nan 8.380 nan 0.000 0.426 16 N N 0.729 119.435 118.700 0.010 0.000 2.104 16 N HA -0.152 4.591 4.740 0.005 0.000 0.190 16 N C 1.516 177.028 175.510 0.002 0.000 1.024 16 N CA 1.159 54.213 53.050 0.006 0.000 0.853 16 N CB 0.128 38.618 38.487 0.006 0.000 1.008 16 N HN 0.310 nan 8.380 nan 0.000 0.424 17 Q N -0.499 119.299 119.800 -0.004 0.000 2.245 17 Q HA 0.016 4.359 4.340 0.005 0.000 0.201 17 Q C 1.972 177.959 176.000 -0.022 0.000 0.955 17 Q CA 0.444 56.236 55.803 -0.018 0.000 0.870 17 Q CB 0.168 28.886 28.738 -0.034 0.000 0.945 17 Q HN 0.444 nan 8.270 nan 0.000 0.461 18 L N 0.470 121.688 121.223 -0.010 0.000 1.976 18 L HA -0.224 4.120 4.340 0.005 0.000 0.209 18 L C 1.825 178.706 176.870 0.017 0.000 1.071 18 L CA 1.273 56.117 54.840 0.007 0.000 0.746 18 L CB -0.431 41.640 42.059 0.020 0.000 0.890 18 L HN 0.144 nan 8.230 nan 0.000 0.432 19 D N 0.164 120.573 120.400 0.014 0.000 2.212 19 D HA -0.206 4.438 4.640 0.005 0.000 0.197 19 D C 1.938 178.246 176.300 0.013 0.000 1.004 19 D CA 1.593 55.601 54.000 0.014 0.000 0.864 19 D CB -0.160 40.646 40.800 0.010 0.000 1.027 19 D HN 0.251 nan 8.370 nan 0.000 0.455 20 N N -0.569 118.136 118.700 0.009 0.000 2.333 20 N HA -0.037 4.706 4.740 0.005 0.000 0.178 20 N C 0.882 176.398 175.510 0.011 0.000 1.018 20 N CA 0.675 53.731 53.050 0.009 0.000 0.882 20 N CB 0.166 38.657 38.487 0.006 0.000 0.984 20 N HN 0.353 nan 8.380 nan 0.000 0.434 21 T N -0.152 114.406 114.554 0.008 0.000 2.849 21 T HA 0.067 4.420 4.350 0.005 0.000 0.276 21 T C 0.998 175.711 174.700 0.023 0.000 0.971 21 T CA -0.617 61.490 62.100 0.013 0.000 0.949 21 T CB 1.363 70.230 68.868 -0.001 0.000 1.093 21 T HN 0.048 nan 8.240 nan 0.000 0.545 22 D N 0.010 120.437 120.400 0.044 0.000 2.317 22 D HA 0.049 4.692 4.640 0.005 0.000 0.211 22 D C 1.116 177.446 176.300 0.051 0.000 0.966 22 D CA 0.206 54.248 54.000 0.070 0.000 0.876 22 D CB -0.863 40.000 40.800 0.105 0.000 0.927 22 D HN 0.812 nan 8.370 nan 0.000 0.519 23 A N 0.293 123.085 122.820 -0.047 0.000 2.583 23 A HA 0.206 4.529 4.320 0.005 0.000 0.231 23 A C 0.452 177.992 177.584 -0.073 0.000 1.065 23 A CA 0.427 52.342 52.037 -0.203 0.000 0.760 23 A CB -0.299 18.558 19.000 -0.237 0.000 1.001 23 A HN 0.439 nan 8.150 nan 0.000 0.509 24 F N -1.132 118.745 119.950 -0.122 0.000 2.871 24 F HA 0.511 5.042 4.527 0.005 0.000 0.344 24 F C -0.243 175.497 175.800 -0.101 0.000 1.078 24 F CA -0.708 57.236 58.000 -0.093 0.000 1.149 24 F CB 0.432 39.385 39.000 -0.079 0.000 1.087 24 F HN 0.306 nan 8.300 nan 0.000 0.557 25 L N 2.856 123.899 121.223 -0.301 0.000 2.415 25 L HA 0.696 5.039 4.340 0.005 0.000 0.268 25 L C -1.338 175.379 176.870 -0.255 0.000 0.984 25 L CA -1.228 53.489 54.840 -0.203 0.000 0.853 25 L CB 1.650 43.547 42.059 -0.269 0.000 1.215 25 L HN -0.028 nan 8.230 nan 0.000 0.419 26 V N 4.784 124.631 119.914 -0.111 0.000 2.378 26 V HA 0.598 4.721 4.120 0.005 0.000 0.288 26 V C -0.284 175.817 176.094 0.011 0.000 1.016 26 V CA -0.558 61.693 62.300 -0.082 0.000 0.840 26 V CB 1.600 33.389 31.823 -0.057 0.000 0.994 26 V HN 0.735 nan 8.190 nan 0.000 0.431 27 E N 2.162 122.413 120.200 0.085 0.000 2.317 27 E HA 0.663 5.016 4.350 0.005 0.000 0.270 27 E C -0.683 176.018 176.600 0.168 0.000 0.885 27 E CA -0.742 55.757 56.400 0.165 0.000 0.760 27 E CB 2.743 32.674 29.700 0.386 0.000 1.227 27 E HN 0.780 nan 8.360 nan 0.000 0.434 28 T N -0.915 113.619 114.554 -0.035 0.000 2.912 28 T HA 0.669 5.022 4.350 0.005 0.000 0.288 28 T C -0.953 173.615 174.700 -0.220 0.000 1.030 28 T CA -0.544 61.505 62.100 -0.084 0.000 1.020 28 T CB 0.799 69.431 68.868 -0.393 0.000 1.056 28 T HN 0.392 nan 8.240 nan 0.000 0.480 29 Y N -0.568 119.745 120.300 0.021 0.000 2.562 29 Y HA 0.611 5.165 4.550 0.006 0.000 0.345 29 Y C 0.034 175.943 175.900 0.015 0.000 1.045 29 Y CA -1.037 57.101 58.100 0.064 0.000 1.028 29 Y CB 2.847 41.410 38.460 0.173 0.000 1.297 29 Y HN 0.745 nan 8.280 nan 0.000 0.463 30 S N 0.520 116.321 115.700 0.169 0.000 2.473 30 S HA 0.603 5.076 4.470 0.005 0.000 0.307 30 S C 0.330 174.976 174.600 0.076 0.000 1.094 30 S CA -0.266 57.994 58.200 0.101 0.000 1.070 30 S CB 1.589 64.831 63.200 0.070 0.000 1.019 30 S HN 0.818 nan 8.310 nan 0.000 0.480 31 A N 2.402 125.248 122.820 0.044 0.000 2.095 31 A HA 0.622 4.946 4.320 0.005 0.000 0.212 31 A C 1.176 178.758 177.584 -0.003 0.000 1.162 31 A CA 1.001 53.035 52.037 -0.006 0.000 0.753 31 A CB -0.204 18.793 19.000 -0.007 0.000 0.840 31 A HN 0.952 nan 8.150 nan 0.000 0.468 32 G N 0.023 108.834 108.800 0.018 0.000 3.262 32 G HA2 0.194 4.157 3.960 0.005 0.000 0.148 32 G HA3 0.194 4.157 3.960 0.005 0.000 0.148 32 G C -0.087 174.832 174.900 0.032 0.000 1.197 32 G CA 0.395 45.505 45.100 0.016 0.000 1.469 32 G HN 0.418 nan 8.290 nan 0.000 0.717 33 N N 1.332 120.053 118.700 0.035 0.000 2.214 33 N HA 0.172 4.915 4.740 0.005 0.000 0.214 33 N C 0.420 175.968 175.510 0.062 0.000 1.132 33 N CA 0.783 53.867 53.050 0.057 0.000 0.856 33 N CB 0.199 38.731 38.487 0.077 0.000 1.020 33 N HN 0.567 nan 8.380 nan 0.000 0.509 34 T N -1.080 113.503 114.554 0.049 0.000 2.780 34 T HA 0.404 4.757 4.350 0.005 0.000 0.294 34 T C -0.485 174.247 174.700 0.054 0.000 0.949 34 T CA -0.851 61.278 62.100 0.048 0.000 1.074 34 T CB 0.711 69.603 68.868 0.039 0.000 0.910 34 T HN 0.249 nan 8.240 nan 0.000 0.501 35 D N 1.608 122.040 120.400 0.052 0.000 2.181 35 D HA 0.528 5.171 4.640 0.005 0.000 0.248 35 D C -0.785 175.553 176.300 0.062 0.000 1.020 35 D CA -0.927 53.106 54.000 0.055 0.000 0.891 35 D CB 1.349 42.170 40.800 0.035 0.000 1.187 35 D HN 0.424 nan 8.370 nan 0.000 0.443 36 V N 1.677 121.653 119.914 0.104 0.000 2.443 36 V HA 0.275 4.399 4.120 0.005 0.000 0.293 36 V C -0.354 175.832 176.094 0.155 0.000 1.021 36 V CA -0.948 61.425 62.300 0.122 0.000 0.848 36 V CB 1.741 33.672 31.823 0.181 0.000 0.998 36 V HN 0.521 nan 8.190 nan 0.000 0.424 37 V N 5.722 125.687 119.914 0.084 0.000 2.432 37 V HA 0.413 4.537 4.120 0.005 0.000 0.275 37 V C -0.483 175.683 176.094 0.120 0.000 1.043 37 V CA -0.325 62.028 62.300 0.088 0.000 0.925 37 V CB 1.285 33.120 31.823 0.021 0.000 0.985 37 V HN 0.682 nan 8.190 nan 0.000 0.466 38 F N 5.393 125.343 119.950 -0.001 0.000 2.427 38 F HA 0.683 5.213 4.527 0.005 0.000 0.348 38 F C 0.178 175.948 175.800 -0.051 0.000 1.125 38 F CA -0.512 57.433 58.000 -0.092 0.000 0.989 38 F CB 1.578 40.582 39.000 0.006 0.000 1.165 38 F HN 0.580 nan 8.300 nan 0.000 0.442 39 T N 3.724 117.907 114.554 -0.617 0.000 2.916 39 T HA 0.509 4.862 4.350 0.005 0.000 0.292 39 T C -1.420 172.711 174.700 -0.948 0.000 1.055 39 T CA -0.682 61.012 62.100 -0.676 0.000 1.009 39 T CB 1.955 70.585 68.868 -0.396 0.000 1.118 39 T HN 0.761 nan 8.240 nan 0.000 0.497 40 Q N 1.186 120.403 119.800 -0.973 0.000 2.304 40 Q HA 0.659 5.002 4.340 0.005 0.000 0.270 40 Q C -1.483 173.674 176.000 -1.406 0.000 1.035 40 Q CA -0.952 54.129 55.803 -1.202 0.000 0.781 40 Q CB 1.849 29.760 28.738 -1.378 0.000 1.261 40 Q HN 1.084 nan 8.270 nan 0.000 0.444 41 A N 4.241 126.427 122.820 -1.056 0.000 2.387 41 A HA 0.875 5.198 4.320 0.005 0.000 0.303 41 A C -2.703 174.781 177.584 -0.167 0.000 1.145 41 A CA -1.803 49.831 52.037 -0.671 0.000 0.801 41 A CB 1.214 20.083 19.000 -0.220 0.000 1.342 41 A HN 0.604 nan 8.150 nan 0.000 0.440 42 P HA 0.214 nan 4.420 nan 0.000 0.271 42 P C -0.310 177.110 177.300 0.200 0.000 1.220 42 P CA 0.291 63.553 63.100 0.270 0.000 0.768 42 P CB 0.476 32.313 31.700 0.229 0.000 0.848 43 K N 0.112 120.606 120.400 0.157 0.000 3.548 43 K HA -0.182 4.141 4.320 0.005 0.000 0.296 43 K C -0.103 176.631 176.600 0.223 0.000 1.324 43 K CA 1.307 57.673 56.287 0.131 0.000 0.976 43 K CB -2.507 30.015 32.500 0.037 0.000 1.294 43 K HN 1.065 nan 8.250 nan 0.000 0.464 44 H N -3.725 115.344 119.070 -0.002 0.000 3.153 44 H HA 0.464 5.024 4.556 0.006 0.000 0.323 44 H C -0.932 174.362 175.328 -0.056 0.000 1.096 44 H CA -1.126 54.951 56.048 0.049 0.000 1.385 44 H CB 0.342 30.139 29.762 0.058 0.000 2.027 44 H HN -0.054 nan 8.280 nan 0.000 0.499 45 Y N 1.582 121.862 120.300 -0.034 0.000 2.300 45 Y HA 0.364 4.917 4.550 0.005 0.000 0.328 45 Y C 0.472 176.401 175.900 0.048 0.000 1.270 45 Y CA -0.048 57.928 58.100 -0.206 0.000 1.352 45 Y CB 1.081 39.340 38.460 -0.334 0.000 1.286 45 Y HN 0.600 nan 8.280 nan 0.000 0.536 46 E N 2.198 122.448 120.200 0.083 0.000 2.331 46 E HA 0.458 4.812 4.350 0.005 0.000 0.275 46 E C -1.518 175.207 176.600 0.208 0.000 0.895 46 E CA -0.703 55.810 56.400 0.189 0.000 0.753 46 E CB 2.763 32.451 29.700 -0.021 0.000 1.216 46 E HN 0.523 nan 8.360 nan 0.000 0.434 47 L N 2.588 123.971 121.223 0.267 0.000 2.381 47 L HA 0.461 4.804 4.340 0.005 0.000 0.274 47 L C -1.073 175.824 176.870 0.045 0.000 0.988 47 L CA -0.884 54.024 54.840 0.113 0.000 0.824 47 L CB 1.276 43.391 42.059 0.094 0.000 1.263 47 L HN 0.258 nan 8.230 nan 0.000 0.410 48 L N 5.230 126.460 121.223 0.012 0.000 2.333 48 L HA 0.593 4.936 4.340 0.005 0.000 0.280 48 L C -0.549 176.320 176.870 -0.002 0.000 1.004 48 L CA 0.067 54.906 54.840 -0.001 0.000 0.820 48 L CB 1.749 43.807 42.059 -0.002 0.000 1.247 48 L HN 0.371 nan 8.230 nan 0.000 0.416 49 I N 2.694 123.254 120.570 -0.017 0.000 2.512 49 I HA 0.662 4.835 4.170 0.005 0.000 0.287 49 I C -0.698 175.401 176.117 -0.029 0.000 1.069 49 I CA -0.282 61.011 61.300 -0.011 0.000 1.056 49 I CB 2.040 40.033 38.000 -0.012 0.000 1.229 49 I HN 0.656 nan 8.210 nan 0.000 0.429 50 S N 4.299 119.995 115.700 -0.007 0.000 2.537 50 S HA 0.490 4.963 4.470 0.005 0.000 0.271 50 S C -1.571 173.039 174.600 0.016 0.000 1.148 50 S CA -0.956 57.239 58.200 -0.008 0.000 0.868 50 S CB 2.428 65.621 63.200 -0.012 0.000 1.115 50 S HN 0.620 nan 8.310 nan 0.000 0.461 51 N N 0.867 119.581 118.700 0.023 0.000 2.319 51 N HA 0.333 5.076 4.740 0.005 0.000 0.305 51 N C 0.453 175.991 175.510 0.046 0.000 1.103 51 N CA -0.603 52.476 53.050 0.048 0.000 0.815 51 N CB 2.038 40.562 38.487 0.062 0.000 1.288 51 N HN 0.674 nan 8.380 nan 0.000 0.493 52 K N 1.984 122.418 120.400 0.056 0.000 1.965 52 K HA -0.156 4.167 4.320 0.005 0.000 0.214 52 K C 1.314 177.908 176.600 -0.010 0.000 1.046 52 K CA 1.770 58.060 56.287 0.006 0.000 0.944 52 K CB -0.578 31.914 32.500 -0.014 0.000 0.726 52 K HN 0.614 nan 8.250 nan 0.000 0.441 53 H N -0.116 118.960 119.070 0.010 0.000 2.253 53 H HA -0.124 4.434 4.556 0.003 0.000 0.296 53 H C 1.305 176.639 175.328 0.011 0.000 1.067 53 H CA 2.254 58.307 56.048 0.010 0.000 1.245 53 H CB 0.002 29.770 29.762 0.010 0.000 1.364 53 H HN 0.233 nan 8.280 nan 0.000 0.494 54 R N 0.671 121.266 120.500 0.158 0.000 2.987 54 R HA 0.677 5.020 4.340 0.005 0.000 0.248 54 R C -0.893 175.447 176.300 0.067 0.000 1.264 54 R CA -0.542 55.614 56.100 0.093 0.000 1.026 54 R CB 0.445 30.795 30.300 0.083 0.000 1.286 54 R HN 0.170 nan 8.270 nan 0.000 0.483 55 A N 0.615 123.472 122.820 0.061 0.000 2.386 55 A HA 0.420 4.743 4.320 0.005 0.000 0.248 55 A C -0.000 177.624 177.584 0.066 0.000 1.082 55 A CA -0.233 51.843 52.037 0.064 0.000 0.789 55 A CB 0.350 19.405 19.000 0.092 0.000 1.025 55 A HN 0.637 nan 8.150 nan 0.000 0.490 56 V N 1.353 121.304 119.914 0.062 0.000 2.567 56 V HA 0.622 4.745 4.120 0.005 0.000 0.289 56 V C -0.053 176.110 176.094 0.114 0.000 1.049 56 V CA -0.551 61.788 62.300 0.064 0.000 0.969 56 V CB 1.222 33.066 31.823 0.034 0.000 0.995 56 V HN 0.926 nan 8.190 nan 0.000 0.471 57 K N 3.424 123.876 120.400 0.086 0.000 2.095 57 K HA 0.415 4.738 4.320 0.005 0.000 0.252 57 K C 0.083 176.731 176.600 0.080 0.000 0.977 57 K CA -0.389 55.947 56.287 0.081 0.000 0.900 57 K CB 1.126 33.653 32.500 0.044 0.000 1.060 57 K HN 0.741 nan 8.250 nan 0.000 0.449 58 D N 2.278 122.711 120.400 0.056 0.000 2.948 58 D HA 0.013 4.656 4.640 0.005 0.000 0.241 58 D C -0.092 176.225 176.300 0.028 0.000 1.198 58 D CA 0.372 54.396 54.000 0.041 0.000 0.926 58 D CB -0.125 40.670 40.800 -0.009 0.000 1.151 58 D HN 0.545 nan 8.370 nan 0.000 0.441 59 N N -1.793 116.927 118.700 0.034 0.000 2.152 59 N HA -0.146 4.597 4.740 0.005 0.000 0.309 59 N C 1.222 176.748 175.510 0.026 0.000 1.006 59 N CA -0.102 52.963 53.050 0.025 0.000 0.678 59 N CB -0.069 38.426 38.487 0.015 0.000 2.012 59 N HN 0.150 nan 8.380 nan 0.000 0.795 60 E N 1.569 121.786 120.200 0.029 0.000 2.153 60 E HA -0.015 4.339 4.350 0.005 0.000 0.194 60 E C 1.654 178.278 176.600 0.041 0.000 0.988 60 E CA 0.641 57.057 56.400 0.028 0.000 0.811 60 E CB 0.091 29.808 29.700 0.027 0.000 0.746 60 E HN 0.340 nan 8.360 nan 0.000 0.466 61 L N 1.028 122.285 121.223 0.056 0.000 1.943 61 L HA -0.208 4.135 4.340 0.005 0.000 0.215 61 L C 2.452 179.362 176.870 0.068 0.000 1.074 61 L CA 2.108 56.989 54.840 0.069 0.000 0.759 61 L CB -0.469 41.644 42.059 0.089 0.000 0.888 61 L HN 0.277 nan 8.230 nan 0.000 0.433 62 E N -1.060 119.174 120.200 0.057 0.000 2.448 62 E HA -0.189 4.164 4.350 0.005 0.000 0.203 62 E C 1.599 178.232 176.600 0.056 0.000 1.046 62 E CA 0.662 57.093 56.400 0.053 0.000 0.871 62 E CB 0.195 29.917 29.700 0.036 0.000 0.790 62 E HN 0.380 nan 8.360 nan 0.000 0.545 63 V N -0.319 119.626 119.914 0.052 0.000 3.635 63 V HA 0.009 4.132 4.120 0.005 0.000 0.266 63 V C 1.600 177.731 176.094 0.062 0.000 1.316 63 V CA 0.278 62.605 62.300 0.045 0.000 1.060 63 V CB 0.149 31.980 31.823 0.014 0.000 0.820 63 V HN 0.255 nan 8.190 nan 0.000 0.447 64 I N 0.089 120.712 120.570 0.088 0.000 2.333 64 I HA -0.060 4.114 4.170 0.005 0.000 0.246 64 I C 2.559 178.864 176.117 0.314 0.000 1.106 64 I CA 1.212 62.613 61.300 0.167 0.000 1.411 64 I CB -0.391 37.706 38.000 0.162 0.000 1.082 64 I HN 0.119 nan 8.210 nan 0.000 0.420 65 R N 1.232 121.866 120.500 0.223 0.000 2.148 65 R HA -0.179 4.164 4.340 0.005 0.000 0.227 65 R C 2.167 178.590 176.300 0.204 0.000 1.103 65 R CA 1.296 57.542 56.100 0.243 0.000 0.983 65 R CB -0.046 30.350 30.300 0.161 0.000 0.874 65 R HN 0.428 nan 8.270 nan 0.000 0.451 66 E N -0.493 119.792 120.200 0.142 0.000 2.112 66 E HA -0.173 4.180 4.350 0.005 0.000 0.190 66 E C 1.583 178.206 176.600 0.039 0.000 0.979 66 E CA 0.586 57.034 56.400 0.080 0.000 0.814 66 E CB -0.125 29.610 29.700 0.059 0.000 0.762 66 E HN 0.261 nan 8.360 nan 0.000 0.460 67 F N 0.765 120.632 119.950 -0.138 0.000 2.069 67 F HA -0.238 4.293 4.527 0.007 0.000 0.298 67 F C 1.734 177.236 175.800 -0.496 0.000 1.113 67 F CA 1.748 59.534 58.000 -0.357 0.000 1.214 67 F CB -0.542 38.130 39.000 -0.546 0.000 0.978 67 F HN 0.015 nan 8.300 nan 0.000 0.474 68 F N 0.206 119.934 119.950 -0.370 0.000 2.186 68 F HA -0.161 4.369 4.527 0.004 0.000 0.299 68 F C 2.207 177.704 175.800 -0.505 0.000 1.090 68 F CA 1.182 58.798 58.000 -0.640 0.000 1.307 68 F CB -0.941 37.597 39.000 -0.771 0.000 1.019 68 F HN -0.055 nan 8.300 nan 0.000 0.489 69 L N -0.375 120.753 121.223 -0.159 0.000 2.083 69 L HA -0.207 4.136 4.340 0.005 0.000 0.209 69 L C 2.509 179.268 176.870 -0.186 0.000 1.083 69 L CA 1.267 56.019 54.840 -0.146 0.000 0.752 69 L CB -0.697 41.343 42.059 -0.032 0.000 0.899 69 L HN 0.041 nan 8.230 nan 0.000 0.433 70 K N -0.086 120.174 120.400 -0.234 0.000 1.984 70 K HA -0.083 4.240 4.320 0.005 0.000 0.209 70 K C 2.361 178.781 176.600 -0.301 0.000 1.046 70 K CA 1.204 57.350 56.287 -0.236 0.000 0.934 70 K CB -0.019 32.344 32.500 -0.228 0.000 0.717 70 K HN 0.255 nan 8.250 nan 0.000 0.438 71 R N 0.789 120.986 120.500 -0.505 0.000 2.062 71 R HA 0.011 4.354 4.340 0.005 0.000 0.218 71 R C 1.619 177.727 176.300 -0.320 0.000 1.161 71 R CA 1.099 56.914 56.100 -0.477 0.000 0.994 71 R CB -0.111 29.715 30.300 -0.791 0.000 0.888 71 R HN 0.263 nan 8.270 nan 0.000 0.442 72 K N -0.009 120.174 120.400 -0.361 0.000 2.536 72 K HA 0.380 4.703 4.320 0.005 0.000 0.203 72 K C 0.056 176.689 176.600 0.055 0.000 1.063 72 K CA -0.106 56.117 56.287 -0.105 0.000 1.063 72 K CB 0.564 33.038 32.500 -0.043 0.000 0.843 72 K HN -0.033 nan 8.250 nan 0.000 0.521 73 I N 3.060 123.531 120.570 -0.165 0.000 2.291 73 I HA 0.041 4.214 4.170 0.005 0.000 0.290 73 I C -0.096 175.901 176.117 -0.200 0.000 1.050 73 I CA -0.698 60.356 61.300 -0.410 0.000 1.245 73 I CB 0.828 38.356 38.000 -0.787 0.000 1.405 73 I HN 0.158 nan 8.210 nan 0.000 0.478 74 D N 7.824 128.280 120.400 0.093 0.000 2.419 74 D HA -0.100 4.543 4.640 0.005 0.000 0.281 74 D C 0.488 176.827 176.300 0.066 0.000 1.398 74 D CA 0.657 54.750 54.000 0.155 0.000 1.047 74 D CB 0.564 41.547 40.800 0.304 0.000 1.115 74 D HN 0.435 nan 8.370 nan 0.000 0.540 75 K N 2.765 123.164 120.400 -0.001 0.000 2.596 75 K HA 0.028 4.351 4.320 0.005 0.000 0.211 75 K C 0.209 176.830 176.600 0.035 0.000 1.046 75 K CA -0.253 56.031 56.287 -0.005 0.000 1.202 75 K CB 0.663 33.142 32.500 -0.034 0.000 0.925 75 K HN 0.284 nan 8.250 nan 0.000 0.486 76 D N 0.513 120.950 120.400 0.062 0.000 2.366 76 D HA 0.036 4.679 4.640 0.005 0.000 0.205 76 D C 1.478 177.827 176.300 0.082 0.000 1.022 76 D CA 0.615 54.653 54.000 0.063 0.000 0.868 76 D CB 0.516 41.350 40.800 0.057 0.000 0.953 76 D HN 0.385 nan 8.370 nan 0.000 0.514 77 I N -2.653 117.989 120.570 0.119 0.000 4.227 77 I HA 0.224 4.398 4.170 0.005 0.000 0.334 77 I C 0.466 176.681 176.117 0.162 0.000 1.341 77 I CA -0.291 61.092 61.300 0.138 0.000 1.123 77 I CB 0.827 38.924 38.000 0.162 0.000 1.097 77 I HN -0.322 nan 8.210 nan 0.000 0.399 78 V N 3.496 123.506 119.914 0.160 0.000 2.546 78 V HA 0.359 4.482 4.120 0.005 0.000 0.284 78 V C 0.227 176.395 176.094 0.123 0.000 1.050 78 V CA -0.529 61.873 62.300 0.171 0.000 0.981 78 V CB 1.386 33.296 31.823 0.146 0.000 0.990 78 V HN 0.119 nan 8.190 nan 0.000 0.474 82 K N 1.015 121.423 120.400 0.014 0.000 2.501 82 K HA 0.305 4.628 4.320 0.005 0.000 0.204 82 K C 0.757 177.348 176.600 -0.015 0.000 1.067 82 K CA -0.213 56.079 56.287 0.008 0.000 1.060 82 K CB 1.636 34.153 32.500 0.028 0.000 0.873 82 K HN 0.223 nan 8.250 nan 0.000 0.540 83 L N 1.571 122.765 121.223 -0.047 0.000 2.483 83 L HA 0.205 4.548 4.340 0.005 0.000 0.276 83 L C 0.536 177.329 176.870 -0.129 0.000 1.213 83 L CA 0.172 54.925 54.840 -0.144 0.000 0.843 83 L CB 0.131 42.062 42.059 -0.212 0.000 1.107 83 L HN -0.017 nan 8.230 nan 0.000 0.487 84 R N 1.058 121.455 120.500 -0.171 0.000 2.533 84 R HA 0.463 4.806 4.340 0.005 0.000 0.288 84 R C -1.549 174.677 176.300 -0.122 0.000 1.039 84 R CA -0.410 55.627 56.100 -0.106 0.000 0.909 84 R CB 1.939 32.201 30.300 -0.063 0.000 1.195 84 R HN 0.679 nan 8.270 nan 0.000 0.438 85 T N 3.380 117.888 114.554 -0.076 0.000 2.812 85 T HA 0.336 4.689 4.350 0.005 0.000 0.282 85 T C -0.818 173.879 174.700 -0.006 0.000 0.990 85 T CA -0.531 61.538 62.100 -0.051 0.000 0.960 85 T CB 1.726 70.573 68.868 -0.035 0.000 0.948 85 T HN 0.238 nan 8.240 nan 0.000 0.438 86 V N 3.680 123.592 119.914 -0.003 0.000 2.313 86 V HA 0.293 4.416 4.120 0.005 0.000 0.278 86 V C -0.347 175.767 176.094 0.033 0.000 1.017 86 V CA -0.799 61.513 62.300 0.019 0.000 0.823 86 V CB 0.542 32.367 31.823 0.003 0.000 1.010 86 V HN 0.892 nan 8.190 nan 0.000 0.443 87 H N 3.427 122.490 119.070 -0.012 0.000 2.552 87 H HA 0.617 5.177 4.556 0.005 0.000 0.311 87 H C 0.401 175.728 175.328 -0.002 0.000 1.071 87 H CA 0.279 56.324 56.048 -0.006 0.000 1.307 87 H CB 1.103 30.861 29.762 -0.006 0.000 1.416 87 H HN 0.821 nan 8.280 nan 0.000 0.464 88 T N 0.561 115.125 114.554 0.017 0.000 2.888 88 T HA 0.153 4.506 4.350 0.005 0.000 0.288 88 T C 0.783 175.513 174.700 0.050 0.000 1.063 88 T CA -0.844 61.292 62.100 0.061 0.000 1.010 88 T CB 1.457 70.337 68.868 0.020 0.000 1.214 88 T HN 0.418 nan 8.240 nan 0.000 0.533 89 D N 0.160 120.597 120.400 0.061 0.000 2.117 89 D HA -0.021 4.623 4.640 0.005 0.000 0.197 89 D C 1.843 178.149 176.300 0.009 0.000 0.987 89 D CA 1.330 55.359 54.000 0.049 0.000 0.829 89 D CB 0.021 40.847 40.800 0.043 0.000 0.961 89 D HN 0.585 nan 8.370 nan 0.000 0.460 90 K N -0.996 119.402 120.400 -0.004 0.000 2.217 90 K HA 0.021 4.344 4.320 0.005 0.000 0.202 90 K C 0.141 176.721 176.600 -0.033 0.000 1.051 90 K CA 0.312 56.592 56.287 -0.013 0.000 0.952 90 K CB 0.511 33.006 32.500 -0.009 0.000 0.736 90 K HN 0.025 nan 8.250 nan 0.000 0.453 91 L N 0.173 121.356 121.223 -0.067 0.000 2.705 91 L HA 0.352 4.695 4.340 0.005 0.000 0.260 91 L C -1.980 174.800 176.870 -0.151 0.000 0.921 91 L CA -0.285 54.507 54.840 -0.081 0.000 0.948 91 L CB 1.526 43.558 42.059 -0.045 0.000 1.427 91 L HN -0.109 nan 8.230 nan 0.000 0.432 92 I N 4.046 124.517 120.570 -0.164 0.000 2.382 92 I HA 0.442 4.615 4.170 0.005 0.000 0.286 92 I C -0.592 175.470 176.117 -0.091 0.000 1.002 92 I CA -0.383 60.798 61.300 -0.198 0.000 1.135 92 I CB 1.776 39.609 38.000 -0.278 0.000 1.288 92 I HN 0.609 nan 8.210 nan 0.000 0.448 93 E N 7.383 127.545 120.200 -0.064 0.000 2.158 93 E HA 0.602 4.955 4.350 0.005 0.000 0.271 93 E C -1.012 175.561 176.600 -0.045 0.000 0.911 93 E CA -0.576 55.805 56.400 -0.032 0.000 0.767 93 E CB 2.503 32.194 29.700 -0.017 0.000 1.120 93 E HN 0.438 nan 8.360 nan 0.000 0.405 94 I N 2.207 122.751 120.570 -0.044 0.000 2.389 94 I HA 0.240 4.414 4.170 0.005 0.000 0.288 94 I C -0.457 175.550 176.117 -0.182 0.000 0.999 94 I CA -0.712 60.481 61.300 -0.179 0.000 1.129 94 I CB 1.669 39.519 38.000 -0.250 0.000 1.288 94 I HN 0.397 nan 8.210 nan 0.000 0.444 95 S N 6.052 121.623 115.700 -0.215 0.000 2.489 95 S HA 0.608 5.081 4.470 0.005 0.000 0.291 95 S C -0.603 173.856 174.600 -0.235 0.000 1.151 95 S CA -0.537 57.627 58.200 -0.060 0.000 1.082 95 S CB 0.733 63.965 63.200 0.053 0.000 1.019 95 S HN 0.339 nan 8.310 nan 0.000 0.492 96 F N 2.271 122.298 119.950 0.129 0.000 2.359 96 F HA 0.387 4.917 4.527 0.005 0.000 0.369 96 F C -2.555 173.359 175.800 0.189 0.000 1.084 96 F CA -2.426 55.656 58.000 0.137 0.000 1.096 96 F CB 0.784 39.867 39.000 0.140 0.000 1.335 96 F HN 0.299 nan 8.300 nan 0.000 0.457 97 P HA 0.165 nan 4.420 nan 0.000 0.270 97 P C -0.151 177.286 177.300 0.228 0.000 1.223 97 P CA 0.059 63.284 63.100 0.208 0.000 0.785 97 P CB 0.986 32.756 31.700 0.117 0.000 0.923 98 T N -0.395 114.274 114.554 0.192 0.000 2.916 98 T HA 0.306 4.659 4.350 0.005 0.000 0.305 98 T C 1.244 176.020 174.700 0.126 0.000 1.119 98 T CA -0.220 61.993 62.100 0.188 0.000 1.008 98 T CB 0.978 69.976 68.868 0.217 0.000 1.129 98 T HN 0.448 nan 8.240 nan 0.000 0.480 99 T N -0.013 114.608 114.554 0.111 0.000 2.821 99 T HA 0.134 4.487 4.350 0.005 0.000 0.267 99 T C 0.889 175.631 174.700 0.071 0.000 1.046 99 T CA 0.740 62.887 62.100 0.079 0.000 1.139 99 T CB 0.046 68.956 68.868 0.070 0.000 0.871 99 T HN 0.301 nan 8.240 nan 0.000 0.454 100 V N 0.000 119.964 119.914 0.084 0.000 2.409 100 V HA 0.000 4.123 4.120 0.005 0.000 0.244 100 V CA 0.000 62.343 62.300 0.072 0.000 1.235 100 V CB 0.000 31.859 31.823 0.061 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556