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 1k9k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLDQAIGL LVAIFHKYSG REGDKHTLSK KELKELIQKE LTIGSKLQDA DATA SEQUENCE EIARLMEDLD RNKDQEVNFQ EYVTFLGALA LIYNEALKG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 C N 2.127 121.426 119.300 -0.002 0.000 2.422 3 C HA 0.509 4.970 4.460 0.001 0.000 0.364 3 C C -0.688 174.300 174.990 -0.002 0.000 1.251 3 C CA -0.706 58.311 59.018 -0.002 0.000 2.441 3 C CB 0.728 28.466 27.740 -0.002 0.000 2.393 3 C HN 0.806 nan 8.230 nan 0.000 0.606 4 P HA -0.176 nan 4.420 nan 0.000 0.216 4 P C 1.578 178.873 177.300 -0.008 0.000 1.167 4 P CA 1.718 64.814 63.100 -0.007 0.000 0.914 4 P CB -0.045 31.650 31.700 -0.008 0.000 0.793 5 L N -0.889 120.329 121.223 -0.008 0.000 1.990 5 L HA -0.257 4.084 4.340 0.001 0.000 0.213 5 L C 1.951 178.820 176.870 -0.001 0.000 1.072 5 L CA 2.035 56.870 54.840 -0.008 0.000 0.755 5 L CB -1.136 40.919 42.059 -0.006 0.000 0.889 5 L HN -0.007 nan 8.230 nan 0.000 0.432 6 D N -0.998 119.402 120.400 0.001 0.000 2.144 6 D HA -0.202 4.438 4.640 0.001 0.000 0.199 6 D C 2.268 178.573 176.300 0.008 0.000 0.984 6 D CA 0.921 54.924 54.000 0.005 0.000 0.834 6 D CB -0.047 40.754 40.800 0.002 0.000 0.955 6 D HN 0.379 nan 8.370 nan 0.000 0.465 7 Q N 0.343 120.146 119.800 0.005 0.000 2.050 7 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 7 Q C 2.299 178.307 176.000 0.014 0.000 0.980 7 Q CA 1.471 57.279 55.803 0.008 0.000 0.840 7 Q CB -0.185 28.555 28.738 0.004 0.000 0.898 7 Q HN 0.305 nan 8.270 nan 0.000 0.424 8 A N 0.931 123.754 122.820 0.006 0.000 1.873 8 A HA -0.160 4.161 4.320 0.001 0.000 0.215 8 A C 2.040 179.639 177.584 0.025 0.000 1.186 8 A CA 1.098 53.137 52.037 0.004 0.000 0.616 8 A CB -0.485 18.502 19.000 -0.022 0.000 0.823 8 A HN 0.246 nan 8.150 nan 0.000 0.442 9 I N 0.105 120.692 120.570 0.027 0.000 2.226 9 I HA -0.184 3.987 4.170 0.001 0.000 0.245 9 I C 2.694 178.863 176.117 0.086 0.000 1.100 9 I CA 1.523 62.856 61.300 0.056 0.000 1.374 9 I CB -1.951 36.076 38.000 0.045 0.000 1.057 9 I HN 0.362 nan 8.210 nan 0.000 0.413 10 G N 1.109 109.942 108.800 0.055 0.000 2.446 10 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 10 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 10 G C 1.759 176.704 174.900 0.075 0.000 1.168 10 G CA 0.802 45.930 45.100 0.047 0.000 0.771 10 G HN 0.330 nan 8.290 nan 0.000 0.551 11 L N 0.520 121.789 121.223 0.077 0.000 2.046 11 L HA 0.056 4.397 4.340 0.001 0.000 0.208 11 L C 2.727 179.700 176.870 0.173 0.000 1.077 11 L CA 1.415 56.315 54.840 0.100 0.000 0.747 11 L CB -0.452 41.654 42.059 0.077 0.000 0.896 11 L HN 0.231 nan 8.230 nan 0.000 0.432 12 L N -1.796 119.542 121.223 0.191 0.000 2.083 12 L HA -0.205 4.136 4.340 0.001 0.000 0.209 12 L C 2.394 179.560 176.870 0.494 0.000 1.083 12 L CA 0.906 55.931 54.840 0.309 0.000 0.752 12 L CB -0.645 41.534 42.059 0.201 0.000 0.899 12 L HN 0.133 nan 8.230 nan 0.000 0.433 13 V N -0.070 120.080 119.914 0.393 0.000 2.358 13 V HA -0.231 3.890 4.120 0.001 0.000 0.246 13 V C 2.734 179.027 176.094 0.332 0.000 1.047 13 V CA 1.684 64.244 62.300 0.434 0.000 1.035 13 V CB -0.733 31.189 31.823 0.165 0.000 0.658 13 V HN 0.464 nan 8.190 nan 0.000 0.452 14 A N -0.148 122.780 122.820 0.180 0.000 1.933 14 A HA -0.170 4.151 4.320 0.001 0.000 0.218 14 A C 2.183 179.902 177.584 0.225 0.000 1.175 14 A CA 1.771 53.881 52.037 0.122 0.000 0.628 14 A CB -0.528 18.513 19.000 0.068 0.000 0.814 14 A HN 0.505 nan 8.150 nan 0.000 0.444 15 I N -1.971 118.777 120.570 0.297 0.000 2.226 15 I HA -0.234 3.937 4.170 0.001 0.000 0.245 15 I C 2.337 178.672 176.117 0.365 0.000 1.100 15 I CA 1.558 63.069 61.300 0.351 0.000 1.374 15 I CB -0.320 37.916 38.000 0.393 0.000 1.057 15 I HN 0.467 nan 8.210 nan 0.000 0.413 16 F N 1.394 121.450 119.950 0.178 0.000 2.102 16 F HA -0.281 4.246 4.527 0.000 0.000 0.298 16 F C 2.697 178.563 175.800 0.109 0.000 1.105 16 F CA 1.884 59.859 58.000 -0.041 0.000 1.239 16 F CB -0.494 38.453 39.000 -0.089 0.000 0.991 16 F HN 0.107 nan 8.300 nan 0.000 0.474 17 H N -0.249 118.946 119.070 0.209 0.000 2.421 17 H HA -0.182 4.375 4.556 0.001 0.000 0.298 17 H C 2.280 177.564 175.328 -0.073 0.000 1.087 17 H CA 1.573 57.672 56.048 0.085 0.000 1.330 17 H CB -0.164 29.671 29.762 0.122 0.000 1.388 17 H HN 0.321 nan 8.280 nan 0.000 0.526 18 K N 0.815 121.227 120.400 0.020 0.000 2.026 18 K HA -0.172 4.149 4.320 0.001 0.000 0.208 18 K C 1.493 177.847 176.600 -0.409 0.000 1.048 18 K CA 1.505 57.655 56.287 -0.228 0.000 0.929 18 K CB -0.056 32.229 32.500 -0.358 0.000 0.713 18 K HN 0.220 nan 8.250 nan 0.000 0.439 19 Y N 0.539 120.757 120.300 -0.136 0.000 2.490 19 Y HA -0.017 4.534 4.550 0.003 0.000 0.285 19 Y C 2.527 178.261 175.900 -0.277 0.000 1.117 19 Y CA 0.806 58.797 58.100 -0.182 0.000 1.262 19 Y CB 0.199 38.558 38.460 -0.169 0.000 1.043 19 Y HN 0.229 nan 8.280 nan 0.000 0.553 20 S N -1.077 114.431 115.700 -0.319 0.000 2.453 20 S HA -0.027 4.444 4.470 0.001 0.000 0.231 20 S C 2.026 176.479 174.600 -0.244 0.000 1.005 20 S CA 0.790 58.745 58.200 -0.408 0.000 0.949 20 S CB -0.620 62.139 63.200 -0.735 0.000 0.774 20 S HN 0.385 nan 8.310 nan 0.000 0.510 21 G N 0.561 109.240 108.800 -0.201 0.000 3.088 21 G HA2 0.163 4.123 3.960 0.001 0.000 0.212 21 G HA3 0.163 4.123 3.960 0.001 0.000 0.212 21 G C 1.362 176.188 174.900 -0.123 0.000 1.173 21 G CA -0.430 44.573 45.100 -0.162 0.000 0.779 21 G HN 0.300 nan 8.290 nan 0.000 0.540 22 R N 0.754 121.189 120.500 -0.109 0.000 2.062 22 R HA 0.082 4.422 4.340 0.001 0.000 0.231 22 R C 1.218 177.478 176.300 -0.065 0.000 1.136 22 R CA 1.392 57.447 56.100 -0.076 0.000 0.948 22 R CB -0.016 30.255 30.300 -0.047 0.000 0.845 22 R HN 0.666 nan 8.270 nan 0.000 0.430 23 E N -2.698 117.462 120.200 -0.068 0.000 2.449 23 E HA 0.484 4.834 4.350 0.001 0.000 0.278 23 E C 0.130 176.693 176.600 -0.062 0.000 0.992 23 E CA -0.748 55.618 56.400 -0.056 0.000 0.807 23 E CB 1.171 30.847 29.700 -0.041 0.000 1.350 23 E HN 0.163 nan 8.360 nan 0.000 0.462 24 G N 1.539 110.309 108.800 -0.050 0.000 2.594 24 G HA2 -0.327 3.634 3.960 0.001 0.000 0.297 24 G HA3 -0.327 3.634 3.960 0.001 0.000 0.297 24 G C -0.289 174.574 174.900 -0.061 0.000 1.273 24 G CA 0.371 45.444 45.100 -0.045 0.000 0.974 24 G HN 0.843 nan 8.290 nan 0.000 0.552 25 D N 1.499 121.871 120.400 -0.048 0.000 2.472 25 D HA 0.083 4.724 4.640 0.001 0.000 0.248 25 D C 1.867 178.098 176.300 -0.115 0.000 1.174 25 D CA 0.661 54.628 54.000 -0.054 0.000 0.883 25 D CB 0.600 41.400 40.800 0.000 0.000 1.149 25 D HN 0.656 nan 8.370 nan 0.000 0.488 26 K N 3.373 123.642 120.400 -0.219 0.000 2.439 26 K HA -0.108 4.213 4.320 0.001 0.000 0.197 26 K C 0.567 176.931 176.600 -0.393 0.000 1.041 26 K CA 0.925 57.011 56.287 -0.336 0.000 0.970 26 K CB 0.121 32.361 32.500 -0.433 0.000 0.773 26 K HN 0.397 nan 8.250 nan 0.000 0.479 27 H N 1.128 120.184 119.070 -0.023 0.000 2.542 27 H HA 0.152 4.708 4.556 0.001 0.000 0.283 27 H C -0.048 175.401 175.328 0.201 0.000 1.059 27 H CA 0.504 56.589 56.048 0.061 0.000 1.162 27 H CB 0.686 30.479 29.762 0.052 0.000 1.539 27 H HN 0.388 nan 8.280 nan 0.000 0.543 28 T N -1.681 112.960 114.554 0.144 0.000 2.883 28 T HA 0.571 4.922 4.350 0.001 0.000 0.301 28 T C -0.460 174.205 174.700 -0.058 0.000 1.158 28 T CA -0.913 61.284 62.100 0.162 0.000 1.007 28 T CB 1.945 70.894 68.868 0.135 0.000 1.186 28 T HN -0.014 nan 8.240 nan 0.000 0.499 29 L N 3.037 124.226 121.223 -0.056 0.000 2.275 29 L HA 0.543 4.883 4.340 0.001 0.000 0.288 29 L C 1.068 177.906 176.870 -0.053 0.000 1.046 29 L CA -0.823 53.940 54.840 -0.129 0.000 0.805 29 L CB 1.615 43.585 42.059 -0.148 0.000 1.193 29 L HN 1.012 nan 8.230 nan 0.000 0.426 30 S N 2.156 117.821 115.700 -0.058 0.000 2.661 30 S HA 0.181 4.652 4.470 0.001 0.000 0.265 30 S C 0.994 175.568 174.600 -0.043 0.000 1.225 30 S CA -0.594 57.584 58.200 -0.037 0.000 0.986 30 S CB 1.277 64.456 63.200 -0.035 0.000 1.008 30 S HN 0.711 nan 8.310 nan 0.000 0.565 31 K N 0.779 121.158 120.400 -0.035 0.000 2.057 31 K HA -0.117 4.203 4.320 0.001 0.000 0.207 31 K C 1.888 178.461 176.600 -0.045 0.000 1.049 31 K CA 1.353 57.615 56.287 -0.041 0.000 0.931 31 K CB -0.277 32.205 32.500 -0.031 0.000 0.714 31 K HN 0.608 nan 8.250 nan 0.000 0.440 32 K N 0.378 120.757 120.400 -0.036 0.000 2.097 32 K HA -0.130 4.190 4.320 0.001 0.000 0.205 32 K C 2.018 178.600 176.600 -0.031 0.000 1.050 32 K CA 1.553 57.822 56.287 -0.030 0.000 0.938 32 K CB 0.014 32.502 32.500 -0.020 0.000 0.718 32 K HN 0.315 nan 8.250 nan 0.000 0.442 33 E N 0.856 121.034 120.200 -0.037 0.000 2.072 33 E HA -0.162 4.189 4.350 0.001 0.000 0.190 33 E C 1.985 178.535 176.600 -0.083 0.000 0.982 33 E CA 0.581 56.964 56.400 -0.028 0.000 0.803 33 E CB -0.050 29.619 29.700 -0.052 0.000 0.755 33 E HN 0.075 nan 8.360 nan 0.000 0.453 34 L N 1.933 123.095 121.223 -0.102 0.000 2.042 34 L HA -0.212 4.128 4.340 0.001 0.000 0.210 34 L C 2.210 178.989 176.870 -0.151 0.000 1.076 34 L CA 1.913 56.672 54.840 -0.135 0.000 0.749 34 L CB -0.282 41.706 42.059 -0.119 0.000 0.893 34 L HN -0.088 nan 8.230 nan 0.000 0.432 35 K N -0.567 119.767 120.400 -0.110 0.000 2.026 35 K HA -0.259 4.062 4.320 0.001 0.000 0.208 35 K C 2.197 178.728 176.600 -0.116 0.000 1.048 35 K CA 1.834 58.063 56.287 -0.095 0.000 0.929 35 K CB -0.256 32.208 32.500 -0.059 0.000 0.713 35 K HN 0.550 nan 8.250 nan 0.000 0.439 36 E N 0.747 120.878 120.200 -0.115 0.000 2.077 36 E HA -0.215 4.136 4.350 0.001 0.000 0.193 36 E C 2.156 178.514 176.600 -0.403 0.000 0.989 36 E CA 1.007 57.332 56.400 -0.124 0.000 0.800 36 E CB -0.106 29.614 29.700 0.033 0.000 0.746 36 E HN 0.396 nan 8.360 nan 0.000 0.452 37 L N 0.744 121.566 121.223 -0.668 0.000 2.012 37 L HA -0.210 4.131 4.340 0.001 0.000 0.210 37 L C 2.286 178.899 176.870 -0.430 0.000 1.073 37 L CA 1.106 55.322 54.840 -1.040 0.000 0.748 37 L CB -0.221 41.441 42.059 -0.662 0.000 0.891 37 L HN 0.228 nan 8.230 nan 0.000 0.431 38 I N -0.006 120.430 120.570 -0.223 0.000 2.142 38 I HA -0.303 3.868 4.170 0.001 0.000 0.240 38 I C 2.611 178.693 176.117 -0.058 0.000 1.078 38 I CA 1.559 62.812 61.300 -0.077 0.000 1.343 38 I CB -1.481 36.482 38.000 -0.062 0.000 1.046 38 I HN 0.470 nan 8.210 nan 0.000 0.405 39 Q N 0.519 120.272 119.800 -0.079 0.000 2.135 39 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 39 Q C 2.049 178.034 176.000 -0.025 0.000 0.981 39 Q CA 1.415 57.194 55.803 -0.039 0.000 0.856 39 Q CB -0.085 28.633 28.738 -0.034 0.000 0.902 39 Q HN 0.536 nan 8.270 nan 0.000 0.425 40 K N -0.398 119.969 120.400 -0.055 0.000 2.323 40 K HA 0.008 4.328 4.320 0.001 0.000 0.197 40 K C 1.325 177.942 176.600 0.029 0.000 1.043 40 K CA 0.468 56.759 56.287 0.007 0.000 0.997 40 K CB 0.569 33.112 32.500 0.071 0.000 0.807 40 K HN 0.066 nan 8.250 nan 0.000 0.497 41 E N 0.149 120.344 120.200 -0.008 0.000 2.465 41 E HA 0.072 4.423 4.350 0.001 0.000 0.209 41 E C -0.217 176.422 176.600 0.065 0.000 0.951 41 E CA -0.010 56.422 56.400 0.052 0.000 0.997 41 E CB 0.515 30.259 29.700 0.073 0.000 1.025 41 E HN 0.024 nan 8.360 nan 0.000 0.500 42 L N 1.267 122.524 121.223 0.056 0.000 2.307 42 L HA 0.239 4.580 4.340 0.001 0.000 0.284 42 L C 1.212 178.115 176.870 0.055 0.000 1.023 42 L CA 0.138 55.022 54.840 0.073 0.000 0.810 42 L CB 1.604 43.730 42.059 0.112 0.000 1.231 42 L HN -0.178 nan 8.230 nan 0.000 0.423 43 T N 4.578 119.163 114.554 0.053 0.000 2.653 43 T HA -0.239 4.112 4.350 0.001 0.000 0.268 43 T C 1.494 176.218 174.700 0.040 0.000 1.035 43 T CA 2.671 64.799 62.100 0.045 0.000 1.154 43 T CB -0.431 68.466 68.868 0.048 0.000 0.862 43 T HN 0.713 nan 8.240 nan 0.000 0.441 44 I N -0.542 120.054 120.570 0.044 0.000 3.684 44 I HA 0.381 4.552 4.170 0.001 0.000 0.304 44 I C 2.234 178.373 176.117 0.037 0.000 1.278 44 I CA 0.144 61.467 61.300 0.038 0.000 1.272 44 I CB -0.581 37.443 38.000 0.040 0.000 1.029 44 I HN 0.130 nan 8.210 nan 0.000 0.458 45 G N 2.131 110.954 108.800 0.039 0.000 2.446 45 G HA2 -0.318 3.642 3.960 0.001 0.000 0.217 45 G HA3 -0.318 3.642 3.960 0.001 0.000 0.217 45 G C 1.751 176.659 174.900 0.012 0.000 1.168 45 G CA 1.185 46.301 45.100 0.027 0.000 0.771 45 G HN 0.598 nan 8.290 nan 0.000 0.551 46 S N -0.179 115.529 115.700 0.013 0.000 2.500 46 S HA 0.035 4.506 4.470 0.001 0.000 0.239 46 S C 1.918 176.524 174.600 0.009 0.000 0.989 46 S CA 1.627 59.832 58.200 0.010 0.000 0.951 46 S CB -0.005 63.203 63.200 0.013 0.000 0.759 46 S HN 0.281 nan 8.310 nan 0.000 0.523 47 K N 0.555 120.962 120.400 0.013 0.000 2.354 47 K HA 0.420 4.741 4.320 0.001 0.000 0.194 47 K C 0.195 176.801 176.600 0.010 0.000 1.038 47 K CA -0.184 56.110 56.287 0.011 0.000 1.052 47 K CB -0.137 32.372 32.500 0.014 0.000 0.861 47 K HN 0.413 nan 8.250 nan 0.000 0.535 48 L N 2.510 123.739 121.223 0.011 0.000 2.453 48 L HA 0.074 4.415 4.340 0.001 0.000 0.272 48 L C 0.466 177.337 176.870 0.002 0.000 1.182 48 L CA -0.259 54.586 54.840 0.009 0.000 0.858 48 L CB 0.661 42.727 42.059 0.010 0.000 1.120 48 L HN 0.200 nan 8.230 nan 0.000 0.474 49 Q N 1.445 121.246 119.800 0.001 0.000 2.260 49 Q HA 0.021 4.361 4.340 0.001 0.000 0.238 49 Q C 0.377 176.373 176.000 -0.006 0.000 0.948 49 Q CA -0.213 55.589 55.803 -0.002 0.000 0.895 49 Q CB 0.990 29.728 28.738 -0.000 0.000 1.218 49 Q HN 0.547 nan 8.270 nan 0.000 0.470 50 D N 1.218 121.613 120.400 -0.008 0.000 2.149 50 D HA -0.151 4.489 4.640 0.001 0.000 0.198 50 D C 1.490 177.783 176.300 -0.012 0.000 0.990 50 D CA 1.595 55.588 54.000 -0.012 0.000 0.839 50 D CB 0.262 41.055 40.800 -0.011 0.000 0.948 50 D HN 0.652 nan 8.370 nan 0.000 0.460 51 A N 0.212 123.027 122.820 -0.008 0.000 1.972 51 A HA -0.193 4.128 4.320 0.001 0.000 0.219 51 A C 2.018 179.598 177.584 -0.007 0.000 1.169 51 A CA 1.525 53.558 52.037 -0.007 0.000 0.635 51 A CB -0.520 18.477 19.000 -0.003 0.000 0.810 51 A HN 0.338 nan 8.150 nan 0.000 0.446 52 E N -0.509 119.688 120.200 -0.006 0.000 2.158 52 E HA -0.074 4.277 4.350 0.001 0.000 0.191 52 E C 1.659 178.250 176.600 -0.014 0.000 0.982 52 E CA 0.649 57.047 56.400 -0.003 0.000 0.823 52 E CB -0.101 29.601 29.700 0.003 0.000 0.766 52 E HN 0.514 nan 8.360 nan 0.000 0.468 53 I N 1.080 121.636 120.570 -0.023 0.000 2.353 53 I HA -0.136 4.035 4.170 0.001 0.000 0.248 53 I C 2.409 178.500 176.117 -0.044 0.000 1.119 53 I CA 0.812 62.087 61.300 -0.043 0.000 1.417 53 I CB -1.219 36.754 38.000 -0.046 0.000 1.078 53 I HN 0.003 nan 8.210 nan 0.000 0.421 54 A N 0.750 123.552 122.820 -0.029 0.000 1.930 54 A HA -0.217 4.104 4.320 0.001 0.000 0.217 54 A C 2.538 180.109 177.584 -0.021 0.000 1.175 54 A CA 1.555 53.577 52.037 -0.024 0.000 0.627 54 A CB -0.604 18.387 19.000 -0.016 0.000 0.815 54 A HN 0.336 nan 8.150 nan 0.000 0.443 55 R N -0.909 119.582 120.500 -0.016 0.000 2.092 55 R HA -0.080 4.261 4.340 0.001 0.000 0.231 55 R C 2.001 178.293 176.300 -0.013 0.000 1.119 55 R CA 1.426 57.521 56.100 -0.009 0.000 0.970 55 R CB -0.349 29.950 30.300 -0.001 0.000 0.864 55 R HN 0.424 nan 8.270 nan 0.000 0.440 56 L N 0.665 121.871 121.223 -0.028 0.000 2.046 56 L HA -0.128 4.212 4.340 0.001 0.000 0.208 56 L C 2.260 179.091 176.870 -0.066 0.000 1.077 56 L CA 1.768 56.578 54.840 -0.051 0.000 0.747 56 L CB -0.488 41.509 42.059 -0.103 0.000 0.896 56 L HN 0.267 nan 8.230 nan 0.000 0.432 57 M N -0.170 119.392 119.600 -0.063 0.000 2.086 57 M HA -0.204 4.276 4.480 0.001 0.000 0.261 57 M C 2.164 178.450 176.300 -0.024 0.000 1.067 57 M CA 2.181 57.450 55.300 -0.051 0.000 1.116 57 M CB -0.616 31.958 32.600 -0.042 0.000 1.348 57 M HN 0.391 nan 8.290 nan 0.000 0.407 58 E N 0.111 120.301 120.200 -0.016 0.000 2.085 58 E HA -0.256 4.095 4.350 0.001 0.000 0.194 58 E C 1.739 178.339 176.600 0.001 0.000 0.994 58 E CA 2.087 58.484 56.400 -0.005 0.000 0.801 58 E CB -0.578 29.120 29.700 -0.003 0.000 0.743 58 E HN 0.686 nan 8.360 nan 0.000 0.453 59 D N -0.243 120.158 120.400 0.002 0.000 2.097 59 D HA -0.132 4.509 4.640 0.001 0.000 0.197 59 D C 1.989 178.300 176.300 0.018 0.000 0.984 59 D CA 1.258 55.267 54.000 0.014 0.000 0.826 59 D CB -0.192 40.623 40.800 0.024 0.000 0.973 59 D HN 0.352 nan 8.370 nan 0.000 0.460 60 L N -0.105 121.123 121.223 0.009 0.000 2.179 60 L HA -0.036 4.305 4.340 0.001 0.000 0.208 60 L C 0.851 177.735 176.870 0.023 0.000 1.096 60 L CA 0.416 55.268 54.840 0.019 0.000 0.779 60 L CB -0.334 41.722 42.059 -0.006 0.000 0.922 60 L HN -0.031 nan 8.230 nan 0.000 0.443 61 D N 0.487 120.895 120.400 0.015 0.000 2.545 61 D HA -0.017 4.624 4.640 0.001 0.000 0.227 61 D C 1.325 177.638 176.300 0.021 0.000 1.150 61 D CA 0.022 54.035 54.000 0.021 0.000 1.046 61 D CB 0.429 41.237 40.800 0.014 0.000 1.098 61 D HN -0.110 nan 8.370 nan 0.000 0.502 62 R N 1.888 122.403 120.500 0.025 0.000 2.148 62 R HA -0.076 4.265 4.340 0.001 0.000 0.227 62 R C 1.102 177.414 176.300 0.021 0.000 1.103 62 R CA 0.707 56.820 56.100 0.022 0.000 0.983 62 R CB -0.780 29.533 30.300 0.022 0.000 0.874 62 R HN 0.499 nan 8.270 nan 0.000 0.451 63 N N 0.917 119.632 118.700 0.025 0.000 2.268 63 N HA -0.036 4.705 4.740 0.001 0.000 0.204 63 N C -0.474 175.048 175.510 0.020 0.000 1.124 63 N CA -0.124 52.940 53.050 0.023 0.000 0.838 63 N CB 0.228 38.732 38.487 0.028 0.000 0.994 63 N HN -0.184 nan 8.380 nan 0.000 0.489 64 K N 0.756 121.167 120.400 0.018 0.000 3.150 64 K HA -0.156 4.164 4.320 0.001 0.000 0.267 64 K C -0.583 176.026 176.600 0.015 0.000 1.028 64 K CA 1.144 57.440 56.287 0.015 0.000 0.753 64 K CB -2.014 30.493 32.500 0.012 0.000 1.288 64 K HN 0.745 nan 8.250 nan 0.000 0.473 65 D N -0.979 119.433 120.400 0.019 0.000 2.479 65 D HA 0.104 4.745 4.640 0.001 0.000 0.218 65 D C 0.164 176.473 176.300 0.015 0.000 1.177 65 D CA -0.208 53.803 54.000 0.019 0.000 0.830 65 D CB 0.448 41.264 40.800 0.026 0.000 1.014 65 D HN 0.155 nan 8.370 nan 0.000 0.503 66 Q N -0.177 119.630 119.800 0.012 0.000 2.481 66 Q HA -0.202 4.139 4.340 0.001 0.000 0.258 66 Q C -0.872 175.132 176.000 0.007 0.000 0.961 66 Q CA 1.306 57.113 55.803 0.006 0.000 1.121 66 Q CB -1.958 26.781 28.738 0.001 0.000 1.503 66 Q HN 0.648 nan 8.270 nan 0.000 0.544 67 E N -1.107 119.105 120.200 0.019 0.000 2.367 67 E HA 0.617 4.968 4.350 0.001 0.000 0.273 67 E C -0.876 175.756 176.600 0.053 0.000 0.903 67 E CA -1.092 55.325 56.400 0.028 0.000 0.764 67 E CB 2.388 32.110 29.700 0.036 0.000 1.252 67 E HN -0.092 nan 8.360 nan 0.000 0.446 68 V N 3.243 123.201 119.914 0.073 0.000 2.328 68 V HA 0.112 4.232 4.120 0.001 0.000 0.278 68 V C -0.027 176.217 176.094 0.248 0.000 1.021 68 V CA -0.793 61.584 62.300 0.128 0.000 0.838 68 V CB 0.367 32.261 31.823 0.118 0.000 0.999 68 V HN 0.627 nan 8.190 nan 0.000 0.447 69 N N 3.481 122.313 118.700 0.220 0.000 2.364 69 N HA 0.168 4.908 4.740 0.001 0.000 0.264 69 N C 0.740 176.377 175.510 0.212 0.000 1.263 69 N CA -0.638 52.581 53.050 0.282 0.000 0.959 69 N CB 0.416 39.007 38.487 0.173 0.000 1.204 69 N HN 0.341 nan 8.380 nan 0.000 0.550 70 F N -0.274 119.578 119.950 -0.164 0.000 2.216 70 F HA -0.107 4.421 4.527 0.002 0.000 0.300 70 F C 1.943 177.655 175.800 -0.146 0.000 1.085 70 F CA 1.444 59.092 58.000 -0.588 0.000 1.326 70 F CB -0.077 38.510 39.000 -0.687 0.000 1.027 70 F HN 0.448 nan 8.300 nan 0.000 0.497 71 Q N 0.357 120.146 119.800 -0.019 0.000 2.119 71 Q HA -0.158 4.183 4.340 0.001 0.000 0.201 71 Q C 2.031 177.994 176.000 -0.063 0.000 0.972 71 Q CA 1.940 57.722 55.803 -0.036 0.000 0.847 71 Q CB -0.388 28.372 28.738 0.036 0.000 0.903 71 Q HN 0.494 nan 8.270 nan 0.000 0.433 72 E N -0.845 119.357 120.200 0.002 0.000 2.152 72 E HA -0.177 4.173 4.350 0.001 0.000 0.192 72 E C 1.445 178.084 176.600 0.065 0.000 0.983 72 E CA 0.746 57.169 56.400 0.038 0.000 0.818 72 E CB -0.137 29.605 29.700 0.071 0.000 0.758 72 E HN 0.378 nan 8.360 nan 0.000 0.467 73 Y N 1.028 121.255 120.300 -0.122 0.000 2.242 73 Y HA -0.178 4.373 4.550 0.000 0.000 0.291 73 Y C 2.012 177.811 175.900 -0.169 0.000 1.137 73 Y CA 0.847 58.895 58.100 -0.088 0.000 1.181 73 Y CB -0.190 38.163 38.460 -0.179 0.000 0.989 73 Y HN -0.194 nan 8.280 nan 0.000 0.527 74 V N -0.260 119.406 119.914 -0.414 0.000 2.407 74 V HA -0.315 3.806 4.120 0.001 0.000 0.248 74 V C 2.251 178.202 176.094 -0.238 0.000 1.055 74 V CA 2.432 64.477 62.300 -0.425 0.000 1.049 74 V CB -1.054 30.571 31.823 -0.330 0.000 0.662 74 V HN 0.480 nan 8.190 nan 0.000 0.455 75 T N 0.048 114.530 114.554 -0.121 0.000 2.788 75 T HA -0.179 4.171 4.350 0.001 0.000 0.268 75 T C 1.668 176.356 174.700 -0.020 0.000 1.044 75 T CA 1.785 63.854 62.100 -0.052 0.000 1.139 75 T CB -0.365 68.502 68.868 -0.001 0.000 0.867 75 T HN 0.468 nan 8.240 nan 0.000 0.454 76 F N 1.984 121.837 119.950 -0.162 0.000 2.102 76 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 76 F C 1.875 177.557 175.800 -0.197 0.000 1.105 76 F CA 0.935 58.849 58.000 -0.144 0.000 1.239 76 F CB -0.682 38.251 39.000 -0.112 0.000 0.991 76 F HN 0.056 nan 8.300 nan 0.000 0.474 77 L N -0.094 120.859 121.223 -0.449 0.000 2.042 77 L HA -0.173 4.168 4.340 0.001 0.000 0.210 77 L C 2.798 179.457 176.870 -0.352 0.000 1.076 77 L CA 1.458 55.990 54.840 -0.513 0.000 0.749 77 L CB -1.729 40.044 42.059 -0.477 0.000 0.893 77 L HN 0.345 nan 8.230 nan 0.000 0.432 78 G N -0.470 108.183 108.800 -0.245 0.000 2.422 78 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 78 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 78 G C 1.775 176.585 174.900 -0.150 0.000 1.146 78 G CA 0.803 45.806 45.100 -0.162 0.000 0.769 78 G HN 0.474 nan 8.290 nan 0.000 0.547 79 A N 0.579 123.297 122.820 -0.169 0.000 1.898 79 A HA 0.124 4.445 4.320 0.001 0.000 0.216 79 A C 2.411 179.894 177.584 -0.169 0.000 1.181 79 A CA 1.149 53.108 52.037 -0.130 0.000 0.620 79 A CB -0.357 18.594 19.000 -0.082 0.000 0.819 79 A HN 0.352 nan 8.150 nan 0.000 0.442 80 L N -0.900 120.139 121.223 -0.306 0.000 2.093 80 L HA -0.161 4.180 4.340 0.001 0.000 0.208 80 L C 3.065 179.859 176.870 -0.128 0.000 1.085 80 L CA 0.928 55.608 54.840 -0.266 0.000 0.755 80 L CB -0.554 41.239 42.059 -0.442 0.000 0.904 80 L HN 0.445 nan 8.230 nan 0.000 0.435 81 A N 0.296 123.033 122.820 -0.139 0.000 1.898 81 A HA -0.141 4.179 4.320 0.001 0.000 0.216 81 A C 2.252 179.831 177.584 -0.007 0.000 1.181 81 A CA 1.247 53.242 52.037 -0.070 0.000 0.620 81 A CB -0.602 18.341 19.000 -0.096 0.000 0.819 81 A HN 0.337 nan 8.150 nan 0.000 0.442 82 L N -0.586 120.617 121.223 -0.034 0.000 2.046 82 L HA -0.197 4.144 4.340 0.001 0.000 0.208 82 L C 2.504 179.374 176.870 0.001 0.000 1.077 82 L CA 1.331 56.162 54.840 -0.015 0.000 0.747 82 L CB -0.595 41.447 42.059 -0.028 0.000 0.896 82 L HN 0.376 nan 8.230 nan 0.000 0.432 83 I N -1.293 119.273 120.570 -0.006 0.000 2.163 83 I HA -0.373 3.798 4.170 0.001 0.000 0.243 83 I C 2.547 178.673 176.117 0.014 0.000 1.085 83 I CA 1.721 63.019 61.300 -0.003 0.000 1.347 83 I CB -0.365 37.629 38.000 -0.010 0.000 1.044 83 I HN 0.172 nan 8.210 nan 0.000 0.408 84 Y N 1.610 121.873 120.300 -0.060 0.000 2.242 84 Y HA -0.302 4.249 4.550 0.001 0.000 0.291 84 Y C 2.413 178.289 175.900 -0.039 0.000 1.137 84 Y CA 2.002 60.073 58.100 -0.049 0.000 1.181 84 Y CB -0.227 38.199 38.460 -0.056 0.000 0.989 84 Y HN 0.216 nan 8.280 nan 0.000 0.527 85 N N 0.198 118.985 118.700 0.145 0.000 2.149 85 N HA -0.199 4.542 4.740 0.001 0.000 0.188 85 N C 1.614 177.124 175.510 -0.000 0.000 1.019 85 N CA 1.738 54.837 53.050 0.081 0.000 0.857 85 N CB -0.175 38.342 38.487 0.050 0.000 0.997 85 N HN 0.266 nan 8.380 nan 0.000 0.426 86 E N 0.170 120.354 120.200 -0.027 0.000 2.077 86 E HA -0.083 4.267 4.350 0.001 0.000 0.193 86 E C 1.787 178.341 176.600 -0.076 0.000 0.989 86 E CA 1.122 57.496 56.400 -0.044 0.000 0.800 86 E CB -0.637 29.038 29.700 -0.041 0.000 0.746 86 E HN 0.521 nan 8.360 nan 0.000 0.452 87 A N 0.241 122.979 122.820 -0.136 0.000 2.172 87 A HA -0.085 4.235 4.320 0.001 0.000 0.216 87 A C 1.945 179.435 177.584 -0.156 0.000 1.154 87 A CA 0.659 52.592 52.037 -0.174 0.000 0.701 87 A CB -0.165 18.666 19.000 -0.282 0.000 0.789 87 A HN 0.154 nan 8.150 nan 0.000 0.465 88 L N -0.945 120.204 121.223 -0.123 0.000 2.640 88 L HA 0.246 4.586 4.340 0.001 0.000 0.230 88 L C 0.537 177.391 176.870 -0.027 0.000 1.123 88 L CA 0.425 55.228 54.840 -0.061 0.000 0.900 88 L CB 0.022 42.081 42.059 0.001 0.000 1.146 88 L HN 0.119 nan 8.230 nan 0.000 0.484 89 K N -0.595 119.785 120.400 -0.033 0.000 2.087 89 K HA 0.705 5.026 4.320 0.001 0.000 0.255 89 K C 0.026 176.613 176.600 -0.021 0.000 0.988 89 K CA 0.040 56.315 56.287 -0.020 0.000 0.915 89 K CB 1.342 33.831 32.500 -0.019 0.000 1.043 89 K HN 0.125 nan 8.250 nan 0.000 0.457 90 G N 0.000 108.792 108.800 -0.014 0.000 5.446 90 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 90 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 90 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 90 G HN 0.000 nan 8.290 nan 0.000 0.925