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 2w9k_1_A DATA FIRST_RESID 5 DATA SEQUENCE ARAPLPPGDA ARGEKLFKGR AAQCHTANQG GANGVGPNLY GLVGRHSGTI DATA SEQUENCE EGYAYSKANA ESGVVWTPDV LDVYLENPXK FMPGTKMSFA GMKKPQERAD DATA SEQUENCE VIAYLETLKG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.603 177.584 0.032 0.000 1.274 5 A CA 0.000 52.053 52.037 0.027 0.000 0.836 5 A CB 0.000 19.013 19.000 0.022 0.000 0.831 6 R N 0.866 121.388 120.500 0.038 0.000 2.297 6 R HA 0.665 5.006 4.340 0.003 0.000 0.308 6 R C 0.287 176.607 176.300 0.033 0.000 1.029 6 R CA 0.585 56.711 56.100 0.042 0.000 0.929 6 R CB 1.044 31.377 30.300 0.055 0.000 1.046 6 R HN 1.569 nan 8.270 nan 0.000 0.461 7 A N 6.428 129.266 122.820 0.030 0.000 2.488 7 A HA 0.312 4.634 4.320 0.003 0.000 0.249 7 A C -1.932 175.667 177.584 0.025 0.000 1.083 7 A CA -1.066 50.986 52.037 0.024 0.000 0.768 7 A CB -0.411 18.602 19.000 0.021 0.000 1.017 7 A HN 0.673 nan 8.150 nan 0.000 0.496 8 P HA 0.166 nan 4.420 nan 0.000 0.268 8 P C -0.354 176.957 177.300 0.020 0.000 1.208 8 P CA 0.041 63.153 63.100 0.020 0.000 0.777 8 P CB 0.347 32.057 31.700 0.016 0.000 0.875 9 L N 3.896 125.131 121.223 0.020 0.000 2.439 9 L HA 0.354 4.696 4.340 0.003 0.000 0.261 9 L C -1.463 175.416 176.870 0.015 0.000 1.153 9 L CA -1.801 53.050 54.840 0.019 0.000 0.808 9 L CB 0.117 42.189 42.059 0.021 0.000 1.126 9 L HN 0.366 nan 8.230 nan 0.000 0.460 10 P HA 0.241 nan 4.420 nan 0.000 0.274 10 P C -2.653 174.654 177.300 0.012 0.000 1.246 10 P CA -1.374 61.733 63.100 0.012 0.000 0.795 10 P CB -0.432 31.275 31.700 0.012 0.000 1.006 11 P HA 0.141 nan 4.420 nan 0.000 0.268 11 P C 0.338 177.645 177.300 0.012 0.000 1.204 11 P CA 0.384 63.490 63.100 0.009 0.000 0.768 11 P CB 0.091 31.795 31.700 0.007 0.000 0.842 12 G N 1.587 110.395 108.800 0.013 0.000 2.400 12 G HA2 0.258 4.220 3.960 0.003 0.000 0.301 12 G HA3 0.258 4.220 3.960 0.003 0.000 0.301 12 G C -0.977 173.934 174.900 0.019 0.000 1.154 12 G CA -0.308 44.803 45.100 0.019 0.000 0.852 12 G HN 0.483 nan 8.290 nan 0.000 0.511 13 D N 1.532 121.945 120.400 0.023 0.000 2.349 13 D HA 0.383 5.025 4.640 0.003 0.000 0.232 13 D C 1.153 177.475 176.300 0.037 0.000 1.071 13 D CA -0.367 53.647 54.000 0.023 0.000 0.832 13 D CB 1.828 42.638 40.800 0.016 0.000 1.086 13 D HN 0.275 nan 8.370 nan 0.000 0.504 14 A N 3.753 126.602 122.820 0.048 0.000 1.933 14 A HA -0.059 4.263 4.320 0.003 0.000 0.218 14 A C 2.034 179.670 177.584 0.086 0.000 1.175 14 A CA 1.740 53.834 52.037 0.095 0.000 0.628 14 A CB -0.277 18.778 19.000 0.092 0.000 0.814 14 A HN 0.642 nan 8.150 nan 0.000 0.444 15 A N -0.228 122.617 122.820 0.041 0.000 1.898 15 A HA -0.119 4.203 4.320 0.003 0.000 0.216 15 A C 2.243 179.812 177.584 -0.025 0.000 1.181 15 A CA 1.331 53.373 52.037 0.009 0.000 0.620 15 A CB -0.428 18.578 19.000 0.009 0.000 0.819 15 A HN 0.525 nan 8.150 nan 0.000 0.442 16 R N -0.835 119.659 120.500 -0.009 0.000 2.096 16 R HA -0.103 4.239 4.340 0.003 0.000 0.235 16 R C 2.381 178.662 176.300 -0.031 0.000 1.127 16 R CA 1.075 57.165 56.100 -0.017 0.000 0.968 16 R CB -0.645 29.655 30.300 -0.000 0.000 0.861 16 R HN 0.537 nan 8.270 nan 0.000 0.440 17 G N 1.002 109.795 108.800 -0.011 0.000 2.440 17 G HA2 -0.330 3.632 3.960 0.003 0.000 0.218 17 G HA3 -0.330 3.632 3.960 0.003 0.000 0.218 17 G C 1.273 176.049 174.900 -0.207 0.000 1.154 17 G CA 0.829 45.929 45.100 -0.001 0.000 0.767 17 G HN 0.407 nan 8.290 nan 0.000 0.552 18 E N 0.278 120.218 120.200 -0.434 0.000 2.072 18 E HA -0.132 4.220 4.350 0.003 0.000 0.191 18 E C 2.328 178.716 176.600 -0.354 0.000 0.985 18 E CA 1.227 57.096 56.400 -0.884 0.000 0.801 18 E CB -0.169 29.149 29.700 -0.636 0.000 0.750 18 E HN 0.478 nan 8.360 nan 0.000 0.452 19 K N 0.503 120.796 120.400 -0.179 0.000 2.032 19 K HA -0.176 4.146 4.320 0.003 0.000 0.209 19 K C 2.222 178.786 176.600 -0.059 0.000 1.048 19 K CA 1.432 57.666 56.287 -0.089 0.000 0.927 19 K CB -0.171 32.296 32.500 -0.055 0.000 0.712 19 K HN 0.178 nan 8.250 nan 0.000 0.441 20 L N 0.118 121.313 121.223 -0.046 0.000 2.083 20 L HA -0.157 4.185 4.340 0.003 0.000 0.209 20 L C 2.439 179.302 176.870 -0.011 0.000 1.083 20 L CA 1.147 55.980 54.840 -0.012 0.000 0.752 20 L CB -0.426 41.643 42.059 0.016 0.000 0.899 20 L HN 0.218 nan 8.230 nan 0.000 0.433 21 F N 0.892 120.731 119.950 -0.186 0.000 2.134 21 F HA -0.225 4.303 4.527 0.003 0.000 0.299 21 F C 2.447 178.170 175.800 -0.128 0.000 1.097 21 F CA 1.639 59.537 58.000 -0.170 0.000 1.264 21 F CB -0.056 38.784 39.000 -0.267 0.000 1.001 21 F HN -0.142 nan 8.300 nan 0.000 0.479 22 K N -0.425 119.987 120.400 0.020 0.000 2.148 22 K HA -0.052 4.270 4.320 0.003 0.000 0.204 22 K C 2.282 178.834 176.600 -0.080 0.000 1.050 22 K CA 1.024 57.299 56.287 -0.019 0.000 0.942 22 K CB -0.669 31.835 32.500 0.007 0.000 0.724 22 K HN 0.430 nan 8.250 nan 0.000 0.446 23 G N 0.566 109.322 108.800 -0.072 0.000 2.430 23 G HA2 -0.148 3.814 3.960 0.003 0.000 0.216 23 G HA3 -0.148 3.814 3.960 0.003 0.000 0.216 23 G C 1.512 176.370 174.900 -0.070 0.000 1.146 23 G CA 0.188 45.255 45.100 -0.055 0.000 0.793 23 G HN 0.078 nan 8.290 nan 0.000 0.537 24 R N -0.580 119.846 120.500 -0.124 0.000 2.419 24 R HA 0.427 4.768 4.340 0.003 0.000 0.235 24 R C 1.588 177.692 176.300 -0.327 0.000 0.899 24 R CA 0.794 56.829 56.100 -0.108 0.000 1.048 24 R CB 0.688 30.996 30.300 0.013 0.000 1.182 24 R HN 0.328 nan 8.270 nan 0.000 0.544 25 A N -0.000 122.495 122.820 -0.541 0.000 2.027 25 A HA 0.389 4.711 4.320 0.003 0.000 0.196 25 A C 1.851 179.090 177.584 -0.576 0.000 1.573 25 A CA 0.563 52.178 52.037 -0.704 0.000 1.097 25 A CB -0.028 18.246 19.000 -1.210 0.000 1.196 25 A HN 0.096 nan 8.150 nan 0.000 0.462 26 A N 0.860 123.340 122.820 -0.566 0.000 2.024 26 A HA -0.199 4.123 4.320 0.003 0.000 0.220 26 A C 2.032 179.548 177.584 -0.112 0.000 1.164 26 A CA 1.873 53.762 52.037 -0.246 0.000 0.643 26 A CB -0.441 18.509 19.000 -0.083 0.000 0.806 26 A HN 0.629 nan 8.150 nan 0.000 0.451 27 Q N -0.927 118.792 119.800 -0.136 0.000 2.378 27 Q HA -0.059 4.283 4.340 0.003 0.000 0.205 27 Q C 1.558 177.492 176.000 -0.110 0.000 0.954 27 Q CA 1.779 57.529 55.803 -0.090 0.000 0.901 27 Q CB -0.783 27.910 28.738 -0.074 0.000 0.981 27 Q HN 0.593 nan 8.270 nan 0.000 0.483 28 C N 0.014 119.206 119.300 -0.180 0.000 3.188 28 C HA 0.358 4.820 4.460 0.003 0.000 0.315 28 C C 0.412 175.180 174.990 -0.369 0.000 1.285 28 C CA -0.375 58.474 59.018 -0.282 0.000 1.729 28 C CB -0.216 27.286 27.740 -0.398 0.000 2.257 28 C HN 0.430 nan 8.230 nan 0.000 0.645 29 H N 1.012 120.026 119.070 -0.093 0.000 2.689 29 H HA 0.328 4.887 4.556 0.004 0.000 0.346 29 H C -0.230 175.173 175.328 0.125 0.000 1.037 29 H CA 0.167 56.214 56.048 -0.002 0.000 1.234 29 H CB 1.772 31.550 29.762 0.026 0.000 1.572 29 H HN 0.249 nan 8.280 nan 0.000 0.524 30 T N -0.718 113.990 114.554 0.256 0.000 2.899 30 T HA 0.547 4.899 4.350 0.003 0.000 0.284 30 T C 0.978 175.832 174.700 0.257 0.000 1.004 30 T CA -0.276 61.963 62.100 0.232 0.000 1.043 30 T CB 1.676 70.622 68.868 0.131 0.000 1.013 30 T HN 0.613 nan 8.240 nan 0.000 0.518 31 A N 1.588 124.527 122.820 0.199 0.000 2.551 31 A HA 0.321 4.643 4.320 0.003 0.000 0.252 31 A C 0.596 178.250 177.584 0.116 0.000 1.199 31 A CA -0.488 51.605 52.037 0.094 0.000 0.972 31 A CB -0.530 18.435 19.000 -0.058 0.000 1.153 31 A HN 0.983 nan 8.150 nan 0.000 0.559 32 N N -0.371 118.374 118.700 0.075 0.000 2.515 32 N HA 0.343 5.085 4.740 0.003 0.000 0.279 32 N C -0.031 175.346 175.510 -0.223 0.000 1.164 32 N CA -0.548 52.481 53.050 -0.034 0.000 0.982 32 N CB 0.356 38.819 38.487 -0.039 0.000 1.170 32 N HN 0.238 nan 8.380 nan 0.000 0.474 33 Q N 0.682 120.058 119.800 -0.707 0.000 2.263 33 Q HA 0.145 4.487 4.340 0.003 0.000 0.289 33 Q C 0.927 176.713 176.000 -0.357 0.000 1.061 33 Q CA 0.969 56.191 55.803 -0.968 0.000 0.927 33 Q CB -0.058 27.984 28.738 -1.159 0.000 1.154 33 Q HN 0.975 nan 8.270 nan 0.000 0.378 34 G N 2.914 111.595 108.800 -0.198 0.000 2.203 34 G HA2 -0.275 3.687 3.960 0.003 0.000 0.263 34 G HA3 -0.275 3.687 3.960 0.003 0.000 0.263 34 G C 0.362 175.237 174.900 -0.042 0.000 1.012 34 G CA 0.010 45.062 45.100 -0.080 0.000 0.749 34 G HN 0.968 nan 8.290 nan 0.000 0.512 35 G N -0.557 108.224 108.800 -0.031 0.000 2.606 35 G HA2 0.694 4.656 3.960 0.003 0.000 0.252 35 G HA3 0.694 4.656 3.960 0.003 0.000 0.252 35 G C 0.541 175.462 174.900 0.035 0.000 1.206 35 G CA 0.492 45.598 45.100 0.009 0.000 0.861 35 G HN 1.517 nan 8.290 nan 0.000 0.561 36 A N 0.742 123.587 122.820 0.041 0.000 2.286 36 A HA 0.542 4.864 4.320 0.003 0.000 0.286 36 A C 0.539 178.164 177.584 0.068 0.000 1.097 36 A CA -0.736 51.330 52.037 0.048 0.000 0.821 36 A CB 0.416 19.438 19.000 0.036 0.000 1.076 36 A HN 0.649 nan 8.150 nan 0.000 0.490 37 N N -0.198 118.552 118.700 0.083 0.000 2.482 37 N HA 0.460 5.202 4.740 0.003 0.000 0.260 37 N C 0.542 176.101 175.510 0.082 0.000 1.236 37 N CA 0.931 54.049 53.050 0.113 0.000 0.938 37 N CB 1.315 39.919 38.487 0.195 0.000 1.128 37 N HN 0.842 nan 8.380 nan 0.000 0.448 38 G N -0.745 108.101 108.800 0.077 0.000 3.321 38 G HA2 0.193 4.155 3.960 0.003 0.000 0.169 38 G HA3 0.193 4.155 3.960 0.003 0.000 0.169 38 G C 0.841 175.771 174.900 0.050 0.000 1.153 38 G CA -0.207 44.915 45.100 0.037 0.000 1.007 38 G HN 0.272 nan 8.290 nan 0.000 0.668 39 V N 1.313 121.215 119.914 -0.019 0.000 2.255 39 V HA 0.130 4.252 4.120 0.003 0.000 0.247 39 V C 1.792 177.885 176.094 -0.002 0.000 1.051 39 V CA 2.137 64.422 62.300 -0.024 0.000 1.018 39 V CB -1.007 30.768 31.823 -0.079 0.000 0.641 39 V HN 0.768 nan 8.190 nan 0.000 0.445 40 G N -0.493 108.172 108.800 -0.226 0.000 2.537 40 G HA2 0.606 4.568 3.960 0.003 0.000 0.323 40 G HA3 0.606 4.568 3.960 0.003 0.000 0.323 40 G C -2.955 171.690 174.900 -0.425 0.000 1.207 40 G CA -1.326 43.485 45.100 -0.482 0.000 0.976 40 G HN 0.170 nan 8.290 nan 0.000 0.487 41 P HA 0.035 nan 4.420 nan 0.000 0.274 41 P C -0.262 177.078 177.300 0.067 0.000 1.237 41 P CA -0.560 62.327 63.100 -0.355 0.000 0.793 41 P CB 0.899 32.290 31.700 -0.515 0.000 0.977 42 N N 1.851 120.601 118.700 0.083 0.000 2.458 42 N HA -0.013 4.729 4.740 0.003 0.000 0.258 42 N C 0.365 175.936 175.510 0.102 0.000 1.219 42 N CA 0.153 53.277 53.050 0.124 0.000 0.902 42 N CB 0.262 38.813 38.487 0.107 0.000 1.076 42 N HN 0.358 nan 8.380 nan 0.000 0.455 43 L N 3.172 124.448 121.223 0.088 0.000 2.808 43 L HA 0.138 4.480 4.340 0.003 0.000 0.246 43 L C 0.197 177.049 176.870 -0.029 0.000 1.153 43 L CA -0.532 54.297 54.840 -0.018 0.000 0.956 43 L CB -0.316 41.674 42.059 -0.115 0.000 1.270 43 L HN 0.554 nan 8.230 nan 0.000 0.528 44 Y N 1.539 121.794 120.300 -0.076 0.000 2.610 44 Y HA 0.235 4.788 4.550 0.004 0.000 0.332 44 Y C 1.494 177.351 175.900 -0.073 0.000 1.201 44 Y CA 0.950 58.991 58.100 -0.098 0.000 1.465 44 Y CB 0.755 39.177 38.460 -0.062 0.000 1.283 44 Y HN 0.272 nan 8.280 nan 0.000 0.563 45 G N 4.909 113.345 108.800 -0.607 0.000 2.203 45 G HA2 -0.364 3.598 3.960 0.003 0.000 0.263 45 G HA3 -0.364 3.598 3.960 0.003 0.000 0.263 45 G C 0.731 175.534 174.900 -0.162 0.000 1.012 45 G CA 0.539 45.417 45.100 -0.370 0.000 0.749 45 G HN 0.825 nan 8.290 nan 0.000 0.512 46 L N 0.093 121.216 121.223 -0.166 0.000 2.017 46 L HA 0.189 4.531 4.340 0.003 0.000 0.208 46 L C 1.804 178.652 176.870 -0.037 0.000 1.073 46 L CA 1.579 56.364 54.840 -0.091 0.000 0.745 46 L CB -0.191 41.762 42.059 -0.177 0.000 0.894 46 L HN 0.228 nan 8.230 nan 0.000 0.432 47 V N 1.499 121.357 119.914 -0.094 0.000 2.540 47 V HA 0.364 4.486 4.120 0.003 0.000 0.297 47 V C 1.447 177.532 176.094 -0.015 0.000 1.024 47 V CA 0.718 62.994 62.300 -0.039 0.000 1.105 47 V CB -0.131 31.639 31.823 -0.089 0.000 0.938 47 V HN 0.721 nan 8.190 nan 0.000 0.482 48 G N 4.054 112.871 108.800 0.027 0.000 2.175 48 G HA2 -0.257 3.705 3.960 0.003 0.000 0.244 48 G HA3 -0.257 3.705 3.960 0.003 0.000 0.244 48 G C 0.433 175.311 174.900 -0.036 0.000 0.982 48 G CA 0.296 45.384 45.100 -0.020 0.000 0.641 48 G HN 0.715 nan 8.290 nan 0.000 0.527 49 R N 0.416 120.942 120.500 0.043 0.000 2.490 49 R HA 0.482 4.824 4.340 0.003 0.000 0.278 49 R C 0.152 176.437 176.300 -0.025 0.000 1.069 49 R CA -0.566 55.575 56.100 0.067 0.000 1.080 49 R CB 0.180 30.575 30.300 0.158 0.000 1.030 49 R HN 0.435 nan 8.270 nan 0.000 0.491 50 H N 0.670 119.722 119.070 -0.030 0.000 2.886 50 H HA 0.005 4.564 4.556 0.004 0.000 0.329 50 H C 0.233 175.490 175.328 -0.119 0.000 1.044 50 H CA 0.792 56.771 56.048 -0.114 0.000 1.456 50 H CB 0.740 30.453 29.762 -0.082 0.000 1.464 50 H HN 0.619 nan 8.280 nan 0.000 0.573 51 S N 2.260 117.833 115.700 -0.211 0.000 2.568 51 S HA 0.243 4.715 4.470 0.003 0.000 0.282 51 S C 1.372 175.895 174.600 -0.128 0.000 1.338 51 S CA -0.228 57.879 58.200 -0.155 0.000 1.045 51 S CB 0.674 63.597 63.200 -0.462 0.000 0.873 51 S HN 1.166 nan 8.310 nan 0.000 0.516 52 G N 1.272 109.914 108.800 -0.265 0.000 2.176 52 G HA2 -0.226 3.736 3.960 0.003 0.000 0.252 52 G HA3 -0.226 3.736 3.960 0.003 0.000 0.252 52 G C 0.408 174.983 174.900 -0.543 0.000 1.024 52 G CA 0.706 45.237 45.100 -0.949 0.000 0.755 52 G HN 1.929 nan 8.290 nan 0.000 0.507 53 T N -2.485 112.035 114.554 -0.056 0.000 3.144 53 T HA 0.516 4.868 4.350 0.003 0.000 0.290 53 T C 0.889 175.758 174.700 0.281 0.000 0.966 53 T CA -0.045 62.141 62.100 0.144 0.000 0.907 53 T CB 0.176 69.091 68.868 0.079 0.000 1.152 53 T HN 0.463 nan 8.240 nan 0.000 0.532 54 I N 2.876 123.704 120.570 0.431 0.000 2.710 54 I HA 0.063 4.235 4.170 0.003 0.000 0.286 54 I C 0.946 177.234 176.117 0.284 0.000 1.181 54 I CA -0.179 61.314 61.300 0.322 0.000 1.430 54 I CB 0.517 38.690 38.000 0.287 0.000 1.367 54 I HN 0.385 nan 8.210 nan 0.000 0.577 55 E N 5.383 125.697 120.200 0.191 0.000 2.694 55 E HA -0.054 4.298 4.350 0.003 0.000 0.250 55 E C 1.122 177.812 176.600 0.151 0.000 0.963 55 E CA 0.953 57.442 56.400 0.148 0.000 0.949 55 E CB 0.124 29.889 29.700 0.107 0.000 0.911 55 E HN 0.908 nan 8.360 nan 0.000 0.500 56 G N 3.697 112.576 108.800 0.131 0.000 2.268 56 G HA2 -0.348 3.614 3.960 0.003 0.000 0.240 56 G HA3 -0.348 3.614 3.960 0.003 0.000 0.240 56 G C -0.206 174.732 174.900 0.064 0.000 1.010 56 G CA 0.263 45.415 45.100 0.087 0.000 0.618 56 G HN 0.635 nan 8.290 nan 0.000 0.516 57 Y N 2.166 122.458 120.300 -0.013 0.000 2.335 57 Y HA 0.546 5.099 4.550 0.005 0.000 0.331 57 Y C 0.569 176.353 175.900 -0.192 0.000 1.094 57 Y CA -0.169 57.816 58.100 -0.191 0.000 1.253 57 Y CB 1.089 39.288 38.460 -0.435 0.000 1.203 57 Y HN 0.580 nan 8.280 nan 0.000 0.508 58 A N 7.224 129.450 122.820 -0.991 0.000 2.366 58 A HA 0.384 4.706 4.320 0.003 0.000 0.322 58 A C -1.383 175.885 177.584 -0.527 0.000 1.397 58 A CA -0.365 51.363 52.037 -0.515 0.000 0.984 58 A CB -0.732 18.052 19.000 -0.361 0.000 1.149 58 A HN 0.788 nan 8.150 nan 0.000 0.540 59 Y N 1.460 121.753 120.300 -0.012 0.000 2.326 59 Y HA 0.357 4.909 4.550 0.003 0.000 0.324 59 Y C 1.555 177.526 175.900 0.118 0.000 1.291 59 Y CA 0.379 58.596 58.100 0.197 0.000 1.348 59 Y CB 0.980 39.597 38.460 0.262 0.000 1.294 59 Y HN 0.776 nan 8.280 nan 0.000 0.525 60 S N 0.646 116.554 115.700 0.346 0.000 2.572 60 S HA 0.030 4.502 4.470 0.003 0.000 0.267 60 S C 0.824 175.541 174.600 0.196 0.000 1.361 60 S CA -0.521 57.812 58.200 0.223 0.000 1.009 60 S CB 0.733 64.063 63.200 0.216 0.000 0.888 60 S HN 0.752 nan 8.310 nan 0.000 0.553 61 K N 1.436 121.913 120.400 0.129 0.000 2.063 61 K HA -0.146 4.176 4.320 0.003 0.000 0.208 61 K C 2.503 179.158 176.600 0.092 0.000 1.048 61 K CA 1.460 57.804 56.287 0.095 0.000 0.928 61 K CB -0.819 31.721 32.500 0.067 0.000 0.713 61 K HN 0.730 nan 8.250 nan 0.000 0.442 62 A N 1.727 124.612 122.820 0.108 0.000 1.883 62 A HA -0.262 4.060 4.320 0.003 0.000 0.217 62 A C 1.966 179.616 177.584 0.110 0.000 1.186 62 A CA 2.066 54.165 52.037 0.102 0.000 0.624 62 A CB -0.860 18.217 19.000 0.128 0.000 0.822 62 A HN 0.436 nan 8.150 nan 0.000 0.444 63 N N -0.700 118.102 118.700 0.171 0.000 2.216 63 N HA -0.013 4.729 4.740 0.003 0.000 0.183 63 N C 1.845 177.334 175.510 -0.035 0.000 1.017 63 N CA 0.879 54.021 53.050 0.153 0.000 0.861 63 N CB -0.195 38.507 38.487 0.359 0.000 0.986 63 N HN 0.425 nan 8.380 nan 0.000 0.428 64 A N 0.772 123.602 122.820 0.017 0.000 1.933 64 A HA -0.120 4.202 4.320 0.003 0.000 0.218 64 A C 1.777 179.327 177.584 -0.058 0.000 1.175 64 A CA 1.293 53.296 52.037 -0.057 0.000 0.628 64 A CB -0.307 18.732 19.000 0.064 0.000 0.814 64 A HN 0.396 nan 8.150 nan 0.000 0.444 65 E N 0.171 120.360 120.200 -0.018 0.000 2.478 65 E HA -0.039 4.313 4.350 0.003 0.000 0.194 65 E C 2.005 178.576 176.600 -0.047 0.000 1.045 65 E CA 0.541 56.926 56.400 -0.025 0.000 0.868 65 E CB 0.031 29.728 29.700 -0.005 0.000 0.885 65 E HN 0.798 nan 8.360 nan 0.000 0.505 66 S N 0.257 115.923 115.700 -0.056 0.000 2.400 66 S HA -0.135 4.337 4.470 0.003 0.000 0.232 66 S C 1.902 176.425 174.600 -0.128 0.000 1.025 66 S CA 0.725 58.878 58.200 -0.078 0.000 0.993 66 S CB -0.705 62.467 63.200 -0.048 0.000 0.808 66 S HN 0.351 nan 8.310 nan 0.000 0.478 67 G N 1.069 109.790 108.800 -0.130 0.000 2.305 67 G HA2 -0.202 3.760 3.960 0.003 0.000 0.287 67 G HA3 -0.202 3.760 3.960 0.003 0.000 0.287 67 G C 0.159 174.960 174.900 -0.166 0.000 1.036 67 G CA 0.568 45.599 45.100 -0.116 0.000 0.887 67 G HN 1.618 nan 8.290 nan 0.000 0.505 68 V N -3.765 115.972 119.914 -0.294 0.000 3.177 68 V HA 0.916 5.038 4.120 0.003 0.000 0.319 68 V C 0.389 176.171 176.094 -0.520 0.000 1.125 68 V CA -1.200 60.868 62.300 -0.386 0.000 1.029 68 V CB 2.320 33.872 31.823 -0.452 0.000 1.119 68 V HN 0.528 nan 8.190 nan 0.000 0.452 69 V N 0.666 120.287 119.914 -0.489 0.000 2.448 69 V HA 0.339 4.461 4.120 0.003 0.000 0.295 69 V C -0.795 175.070 176.094 -0.381 0.000 1.025 69 V CA -0.302 61.718 62.300 -0.467 0.000 0.859 69 V CB 1.594 33.190 31.823 -0.378 0.000 0.988 69 V HN 1.003 nan 8.190 nan 0.000 0.431 70 W N 4.043 125.268 121.300 -0.125 0.000 1.371 70 W HA 0.282 4.944 4.660 0.003 0.000 0.482 70 W C 1.254 177.711 176.519 -0.103 0.000 0.640 70 W CA -0.617 56.656 57.345 -0.119 0.000 2.164 70 W CB -0.053 29.327 29.460 -0.133 0.000 1.613 70 W HN 0.662 nan 8.180 nan 0.000 0.212 71 T N -1.793 112.812 114.554 0.085 0.000 2.860 71 T HA 0.123 4.475 4.350 0.003 0.000 0.299 71 T C -1.480 173.266 174.700 0.077 0.000 1.045 71 T CA -1.466 60.663 62.100 0.047 0.000 1.071 71 T CB 1.391 70.261 68.868 0.004 0.000 0.985 71 T HN -0.073 nan 8.240 nan 0.000 0.537 72 P HA -0.180 nan 4.420 nan 0.000 0.217 72 P C 1.439 178.770 177.300 0.051 0.000 1.151 72 P CA 1.419 64.541 63.100 0.037 0.000 0.849 72 P CB -0.035 31.673 31.700 0.014 0.000 0.787 73 D N -0.877 119.552 120.400 0.049 0.000 2.144 73 D HA -0.097 4.545 4.640 0.003 0.000 0.200 73 D C 1.770 178.119 176.300 0.081 0.000 0.978 73 D CA 1.092 55.125 54.000 0.055 0.000 0.833 73 D CB -1.088 39.739 40.800 0.045 0.000 0.961 73 D HN 0.059 nan 8.370 nan 0.000 0.470 74 V N 1.005 120.978 119.914 0.099 0.000 2.358 74 V HA -0.171 3.951 4.120 0.003 0.000 0.246 74 V C 2.858 179.030 176.094 0.129 0.000 1.047 74 V CA 0.972 63.350 62.300 0.130 0.000 1.035 74 V CB -0.570 31.317 31.823 0.107 0.000 0.658 74 V HN 0.142 nan 8.190 nan 0.000 0.452 75 L N 0.306 121.638 121.223 0.181 0.000 2.083 75 L HA -0.201 4.141 4.340 0.003 0.000 0.209 75 L C 2.423 179.333 176.870 0.065 0.000 1.083 75 L CA 1.875 56.793 54.840 0.130 0.000 0.752 75 L CB -0.668 41.427 42.059 0.059 0.000 0.899 75 L HN 0.428 nan 8.230 nan 0.000 0.433 76 D N 0.108 120.541 120.400 0.056 0.000 2.103 76 D HA -0.188 4.454 4.640 0.003 0.000 0.190 76 D C 2.050 178.373 176.300 0.039 0.000 0.997 76 D CA 1.901 55.927 54.000 0.044 0.000 0.833 76 D CB -0.106 40.723 40.800 0.048 0.000 0.961 76 D HN 0.056 nan 8.370 nan 0.000 0.447 77 V N -0.144 119.803 119.914 0.054 0.000 2.343 77 V HA -0.224 3.898 4.120 0.003 0.000 0.247 77 V C 2.320 178.426 176.094 0.019 0.000 1.051 77 V CA 1.927 64.281 62.300 0.090 0.000 1.036 77 V CB -1.032 30.925 31.823 0.223 0.000 0.654 77 V HN 0.304 nan 8.190 nan 0.000 0.451 78 Y N 0.960 121.016 120.300 -0.407 0.000 2.097 78 Y HA -0.220 4.332 4.550 0.002 0.000 0.282 78 Y C 2.183 178.009 175.900 -0.124 0.000 1.152 78 Y CA 1.750 59.543 58.100 -0.513 0.000 1.136 78 Y CB -0.401 37.637 38.460 -0.703 0.000 0.975 78 Y HN 0.148 nan 8.280 nan 0.000 0.498 79 L N 0.292 121.417 121.223 -0.163 0.000 2.275 79 L HA -0.159 4.183 4.340 0.003 0.000 0.215 79 L C 2.476 179.320 176.870 -0.044 0.000 1.119 79 L CA 1.531 56.291 54.840 -0.133 0.000 0.790 79 L CB -0.595 41.459 42.059 -0.008 0.000 0.919 79 L HN 0.352 nan 8.230 nan 0.000 0.443 80 E N 0.611 120.790 120.200 -0.036 0.000 2.110 80 E HA -0.207 4.145 4.350 0.003 0.000 0.193 80 E C 0.543 177.105 176.600 -0.062 0.000 0.988 80 E CA 0.879 57.264 56.400 -0.025 0.000 0.804 80 E CB 0.337 30.042 29.700 0.009 0.000 0.745 80 E HN 0.267 nan 8.360 nan 0.000 0.458 81 N N -0.100 118.565 118.700 -0.058 0.000 2.969 81 N HA 0.195 4.937 4.740 0.003 0.000 0.230 81 N C -2.948 172.548 175.510 -0.024 0.000 1.397 81 N CA -1.446 51.572 53.050 -0.053 0.000 0.762 81 N CB 1.204 39.693 38.487 0.003 0.000 1.495 81 N HN -0.164 nan 8.380 nan 0.000 0.583 85 F N 2.052 122.083 119.950 0.136 0.000 2.146 85 F HA 0.204 4.735 4.527 0.005 0.000 0.298 85 F C 1.080 177.008 175.800 0.214 0.000 1.096 85 F CA 1.316 59.438 58.000 0.203 0.000 1.275 85 F CB 0.379 39.582 39.000 0.340 0.000 1.008 85 F HN 0.029 nan 8.300 nan 0.000 0.480 86 M N 2.011 121.865 119.600 0.423 0.000 2.693 86 M HA 0.299 4.781 4.480 0.003 0.000 0.224 86 M C -2.651 173.784 176.300 0.225 0.000 1.149 86 M CA -2.075 53.421 55.300 0.326 0.000 0.622 86 M CB 0.560 33.503 32.600 0.572 0.000 1.443 86 M HN -0.236 nan 8.290 nan 0.000 0.431 87 P HA 0.183 nan 4.420 nan 0.000 0.268 87 P C 0.733 178.098 177.300 0.108 0.000 1.205 87 P CA 1.231 64.396 63.100 0.108 0.000 0.771 87 P CB 0.838 32.577 31.700 0.064 0.000 0.858 88 G N 0.763 109.627 108.800 0.107 0.000 2.195 88 G HA2 -0.233 3.729 3.960 0.003 0.000 0.246 88 G HA3 -0.233 3.729 3.960 0.003 0.000 0.246 88 G C 0.474 175.460 174.900 0.142 0.000 0.984 88 G CA 0.304 45.468 45.100 0.107 0.000 0.633 88 G HN 0.841 nan 8.290 nan 0.000 0.525 89 T N 0.686 115.352 114.554 0.186 0.000 2.900 89 T HA 0.429 4.781 4.350 0.003 0.000 0.307 89 T C 1.598 176.411 174.700 0.188 0.000 1.065 89 T CA 1.042 63.280 62.100 0.230 0.000 1.105 89 T CB 0.461 69.517 68.868 0.313 0.000 0.979 89 T HN 0.612 nan 8.240 nan 0.000 0.544 90 K N 3.700 124.220 120.400 0.199 0.000 2.397 90 K HA 0.238 4.560 4.320 0.003 0.000 0.202 90 K C 0.689 177.380 176.600 0.152 0.000 1.022 90 K CA -0.313 56.067 56.287 0.155 0.000 1.141 90 K CB 0.025 32.609 32.500 0.140 0.000 0.857 90 K HN 0.550 nan 8.250 nan 0.000 0.514 91 M N 2.355 122.067 119.600 0.187 0.000 2.220 91 M HA 0.095 4.577 4.480 0.003 0.000 0.343 91 M C -0.859 175.531 176.300 0.150 0.000 1.470 91 M CA 0.192 55.594 55.300 0.170 0.000 1.161 91 M CB 0.853 33.592 32.600 0.232 0.000 1.737 91 M HN -0.003 nan 8.290 nan 0.000 0.464 92 S N 6.269 122.040 115.700 0.118 0.000 3.983 92 S HA 0.253 4.725 4.470 0.003 0.000 0.194 92 S C -0.971 173.731 174.600 0.169 0.000 1.464 92 S CA -0.270 57.994 58.200 0.106 0.000 1.021 92 S CB -0.857 62.383 63.200 0.066 0.000 1.424 92 S HN 0.587 nan 8.310 nan 0.000 0.473 93 F N 1.139 121.075 119.950 -0.025 0.000 2.539 93 F HA 0.610 5.138 4.527 0.002 0.000 0.318 93 F C 0.523 176.284 175.800 -0.064 0.000 1.135 93 F CA -1.155 56.813 58.000 -0.053 0.000 0.915 93 F CB 0.944 39.901 39.000 -0.071 0.000 1.176 93 F HN 0.221 nan 8.300 nan 0.000 0.440 94 A N 3.739 126.209 122.820 -0.583 0.000 1.968 94 A HA 0.533 4.855 4.320 0.003 0.000 0.217 94 A C 1.095 178.351 177.584 -0.547 0.000 1.169 94 A CA 1.058 52.830 52.037 -0.442 0.000 0.638 94 A CB -1.038 17.757 19.000 -0.341 0.000 0.812 94 A HN 1.842 nan 8.150 nan 0.000 0.446 95 G N -2.500 105.636 108.800 -1.105 0.000 2.357 95 G HA2 0.220 4.182 3.960 0.003 0.000 0.643 95 G HA3 0.220 4.182 3.960 0.003 0.000 0.643 95 G C -0.769 173.835 174.900 -0.494 0.000 1.358 95 G CA -0.471 44.227 45.100 -0.669 0.000 0.986 95 G HN 0.287 nan 8.290 nan 0.000 0.620 96 M N 1.393 120.931 119.600 -0.103 0.000 2.072 96 M HA 0.352 4.834 4.480 0.003 0.000 0.331 96 M C 0.994 177.279 176.300 -0.025 0.000 1.004 96 M CA -0.981 54.308 55.300 -0.020 0.000 0.952 96 M CB 1.881 34.548 32.600 0.111 0.000 1.511 96 M HN 0.427 nan 8.290 nan 0.000 0.422 97 K N 1.436 121.808 120.400 -0.046 0.000 2.361 97 K HA 0.132 4.454 4.320 0.003 0.000 0.196 97 K C -0.080 176.512 176.600 -0.012 0.000 1.039 97 K CA 0.562 56.828 56.287 -0.035 0.000 1.001 97 K CB 0.075 32.546 32.500 -0.049 0.000 0.795 97 K HN 0.543 nan 8.250 nan 0.000 0.495 98 K N 1.813 122.211 120.400 -0.004 0.000 2.262 98 K HA 0.137 4.459 4.320 0.003 0.000 0.282 98 K C -2.018 174.590 176.600 0.012 0.000 1.066 98 K CA -1.738 54.551 56.287 0.004 0.000 0.901 98 K CB 1.236 33.739 32.500 0.004 0.000 1.089 98 K HN -0.278 nan 8.250 nan 0.000 0.476 99 P HA -0.265 nan 4.420 nan 0.000 0.216 99 P C 1.309 178.620 177.300 0.019 0.000 1.157 99 P CA 1.248 64.358 63.100 0.017 0.000 0.880 99 P CB 0.340 32.049 31.700 0.015 0.000 0.791 100 Q N 0.178 119.988 119.800 0.016 0.000 2.084 100 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 100 Q C 2.018 178.031 176.000 0.022 0.000 0.978 100 Q CA 1.782 57.595 55.803 0.017 0.000 0.844 100 Q CB -0.755 27.991 28.738 0.013 0.000 0.898 100 Q HN 0.315 nan 8.270 nan 0.000 0.426 101 E N -0.410 119.804 120.200 0.024 0.000 2.077 101 E HA -0.209 4.143 4.350 0.003 0.000 0.193 101 E C 2.142 178.769 176.600 0.045 0.000 0.989 101 E CA 0.955 57.375 56.400 0.033 0.000 0.800 101 E CB -0.164 29.556 29.700 0.033 0.000 0.746 101 E HN 0.245 nan 8.360 nan 0.000 0.452 102 R N 0.701 121.226 120.500 0.043 0.000 2.083 102 R HA -0.158 4.184 4.340 0.003 0.000 0.237 102 R C 2.311 178.636 176.300 0.041 0.000 1.137 102 R CA 1.454 57.582 56.100 0.047 0.000 0.951 102 R CB -0.251 30.072 30.300 0.039 0.000 0.851 102 R HN 0.153 nan 8.270 nan 0.000 0.434 103 A N 0.878 123.718 122.820 0.033 0.000 1.908 103 A HA -0.205 4.117 4.320 0.003 0.000 0.218 103 A C 1.621 179.226 177.584 0.034 0.000 1.181 103 A CA 2.002 54.056 52.037 0.029 0.000 0.627 103 A CB -0.546 18.468 19.000 0.023 0.000 0.818 103 A HN 0.355 nan 8.150 nan 0.000 0.445 104 D N -0.317 120.106 120.400 0.038 0.000 2.097 104 D HA -0.097 4.545 4.640 0.003 0.000 0.195 104 D C 2.089 178.434 176.300 0.075 0.000 0.989 104 D CA 1.418 55.445 54.000 0.046 0.000 0.827 104 D CB -0.573 40.248 40.800 0.035 0.000 0.966 104 D HN 0.199 nan 8.370 nan 0.000 0.456 105 V N 1.260 121.223 119.914 0.082 0.000 2.332 105 V HA -0.235 3.887 4.120 0.003 0.000 0.248 105 V C 2.515 178.673 176.094 0.107 0.000 1.055 105 V CA 1.197 63.573 62.300 0.126 0.000 1.038 105 V CB -0.396 31.495 31.823 0.114 0.000 0.651 105 V HN 0.189 nan 8.190 nan 0.000 0.450 106 I N 0.389 120.989 120.570 0.051 0.000 2.226 106 I HA -0.255 3.917 4.170 0.003 0.000 0.245 106 I C 2.657 178.771 176.117 -0.006 0.000 1.100 106 I CA 1.526 62.832 61.300 0.009 0.000 1.374 106 I CB -0.623 37.382 38.000 0.008 0.000 1.057 106 I HN 0.289 nan 8.210 nan 0.000 0.413 107 A N 0.154 122.986 122.820 0.021 0.000 1.940 107 A HA -0.292 4.030 4.320 0.003 0.000 0.219 107 A C 2.309 179.898 177.584 0.010 0.000 1.176 107 A CA 1.715 53.758 52.037 0.010 0.000 0.631 107 A CB -1.031 17.986 19.000 0.029 0.000 0.814 107 A HN 0.547 nan 8.150 nan 0.000 0.446 108 Y N 0.567 120.821 120.300 -0.077 0.000 2.145 108 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 108 Y C 1.911 177.701 175.900 -0.183 0.000 1.145 108 Y CA 1.757 59.783 58.100 -0.122 0.000 1.148 108 Y CB -0.384 38.002 38.460 -0.123 0.000 0.981 108 Y HN 0.209 nan 8.280 nan 0.000 0.507 109 L N 0.055 121.096 121.223 -0.305 0.000 2.131 109 L HA -0.220 4.122 4.340 0.003 0.000 0.210 109 L C 2.256 178.902 176.870 -0.374 0.000 1.092 109 L CA 1.727 56.314 54.840 -0.422 0.000 0.759 109 L CB -0.555 41.362 42.059 -0.237 0.000 0.903 109 L HN 0.286 nan 8.230 nan 0.000 0.435 110 E N -0.473 119.578 120.200 -0.248 0.000 2.204 110 E HA -0.182 4.170 4.350 0.003 0.000 0.194 110 E C 2.054 178.512 176.600 -0.237 0.000 0.989 110 E CA 1.581 57.861 56.400 -0.200 0.000 0.824 110 E CB -0.039 29.590 29.700 -0.118 0.000 0.756 110 E HN 0.563 nan 8.360 nan 0.000 0.477 111 T N -0.983 113.400 114.554 -0.286 0.000 3.072 111 T HA -0.011 4.341 4.350 0.003 0.000 0.266 111 T C 1.071 175.574 174.700 -0.328 0.000 1.127 111 T CA 0.158 62.103 62.100 -0.259 0.000 1.107 111 T CB -0.179 68.570 68.868 -0.199 0.000 0.910 111 T HN 0.009 nan 8.240 nan 0.000 0.513 112 L N 2.525 123.459 121.223 -0.481 0.000 2.437 112 L HA 0.405 4.747 4.340 0.003 0.000 0.243 112 L C 0.404 176.695 176.870 -0.965 0.000 1.346 112 L CA -0.382 54.093 54.840 -0.608 0.000 1.233 112 L CB -0.707 40.981 42.059 -0.619 0.000 1.436 112 L HN 0.478 nan 8.230 nan 0.000 0.416 113 K N -0.407 119.641 120.400 -0.587 0.000 2.533 113 K HA 0.906 5.228 4.320 0.003 0.000 0.284 113 K C -0.252 176.311 176.600 -0.061 0.000 1.025 113 K CA -0.519 55.502 56.287 -0.444 0.000 0.900 113 K CB 2.070 34.393 32.500 -0.294 0.000 1.519 113 K HN 0.144 nan 8.250 nan 0.000 0.432 114 G N 0.000 108.804 108.800 0.007 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 114 G CA 0.000 45.167 45.100 0.112 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925