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 1fk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 I N 3.099 123.675 120.570 0.011 0.000 2.389 2 I HA 0.503 4.672 4.170 -0.000 0.000 0.288 2 I C 0.596 176.721 176.117 0.012 0.000 0.999 2 I CA -0.168 61.140 61.300 0.013 0.000 1.129 2 I CB 1.595 39.606 38.000 0.018 0.000 1.288 2 I HN 0.821 nan 8.210 nan 0.000 0.444 3 S N 3.914 119.621 115.700 0.011 0.000 2.664 3 S HA 0.332 4.801 4.470 -0.000 0.000 0.304 3 S C 0.894 175.502 174.600 0.012 0.000 1.099 3 S CA -0.652 57.554 58.200 0.010 0.000 1.003 3 S CB 1.763 64.967 63.200 0.008 0.000 1.092 3 S HN 0.669 nan 8.310 nan 0.000 0.525 4 c N 1.216 119.823 118.600 0.012 0.000 2.432 4 c HA 0.140 4.709 4.570 -0.000 0.000 0.280 4 c C 2.805 176.902 174.090 0.012 0.000 1.353 4 c CA 0.883 57.220 56.329 0.013 0.000 1.766 4 c CB -1.811 40.707 42.510 0.012 0.000 1.924 4 c HN 1.050 nan 8.230 nan 0.000 0.509 5 G N -0.167 108.639 108.800 0.010 0.000 2.422 5 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 5 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 5 G C 1.571 176.477 174.900 0.010 0.000 1.146 5 G CA 0.927 46.032 45.100 0.009 0.000 0.769 5 G HN 0.678 nan 8.290 nan 0.000 0.547 6 Q N 0.068 119.875 119.800 0.010 0.000 2.050 6 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 6 Q C 2.617 178.624 176.000 0.012 0.000 0.980 6 Q CA 1.805 57.614 55.803 0.010 0.000 0.840 6 Q CB -0.249 28.496 28.738 0.010 0.000 0.898 6 Q HN 0.272 nan 8.270 nan 0.000 0.424 7 V N 1.461 121.384 119.914 0.015 0.000 2.287 7 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 7 V C 2.505 178.609 176.094 0.017 0.000 1.053 7 V CA 1.914 64.225 62.300 0.018 0.000 1.027 7 V CB -1.250 30.587 31.823 0.023 0.000 0.646 7 V HN 0.573 nan 8.190 nan 0.000 0.447 8 A N -0.161 122.668 122.820 0.015 0.000 1.908 8 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 8 A C 2.459 180.051 177.584 0.013 0.000 1.181 8 A CA 2.456 54.501 52.037 0.014 0.000 0.627 8 A CB -0.725 18.282 19.000 0.013 0.000 0.818 8 A HN 0.550 nan 8.150 nan 0.000 0.445 9 S N -0.073 115.634 115.700 0.011 0.000 2.383 9 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 9 S C 2.245 176.851 174.600 0.010 0.000 1.026 9 S CA 1.011 59.217 58.200 0.010 0.000 0.981 9 S CB -0.414 62.791 63.200 0.008 0.000 0.818 9 S HN 0.799 nan 8.310 nan 0.000 0.472 10 A N 2.011 124.837 122.820 0.011 0.000 1.898 10 A HA 0.033 4.352 4.320 -0.000 0.000 0.216 10 A C 2.060 179.650 177.584 0.011 0.000 1.181 10 A CA 1.323 53.366 52.037 0.010 0.000 0.620 10 A CB -0.666 18.340 19.000 0.010 0.000 0.819 10 A HN 0.670 nan 8.150 nan 0.000 0.442 11 I N -4.128 116.451 120.570 0.015 0.000 3.883 11 I HA 0.404 4.574 4.170 -0.000 0.000 0.326 11 I C 1.925 178.054 176.117 0.021 0.000 1.283 11 I CA 0.671 61.982 61.300 0.019 0.000 1.161 11 I CB -0.119 37.894 38.000 0.021 0.000 1.012 11 I HN 0.126 nan 8.210 nan 0.000 0.421 12 A N 2.839 125.670 122.820 0.018 0.000 1.927 12 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 12 A C 0.191 177.788 177.584 0.022 0.000 1.185 12 A CA 2.036 54.084 52.037 0.018 0.000 0.639 12 A CB -2.037 16.971 19.000 0.014 0.000 0.820 12 A HN 0.445 nan 8.150 nan 0.000 0.451 13 P HA -0.039 nan 4.420 nan 0.000 0.225 13 P C 1.120 178.443 177.300 0.038 0.000 1.148 13 P CA 0.892 64.005 63.100 0.022 0.000 0.779 13 P CB -0.272 31.435 31.700 0.011 0.000 0.780 14 c N -1.353 117.275 118.600 0.046 0.000 2.468 14 c HA 0.020 4.590 4.570 -0.000 0.000 0.277 14 c C 2.458 176.606 174.090 0.097 0.000 1.400 14 c CA 0.018 56.396 56.329 0.082 0.000 1.770 14 c CB -1.488 41.065 42.510 0.073 0.000 1.905 14 c HN 0.182 nan 8.230 nan 0.000 0.519 15 I N 2.956 123.561 120.570 0.059 0.000 2.194 15 I HA -0.193 3.976 4.170 -0.000 0.000 0.246 15 I C 2.696 178.841 176.117 0.046 0.000 1.093 15 I CA 2.318 63.644 61.300 0.043 0.000 1.355 15 I CB -1.740 36.276 38.000 0.026 0.000 1.046 15 I HN 0.447 nan 8.210 nan 0.000 0.413 16 S N 0.578 116.315 115.700 0.061 0.000 2.370 16 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 16 S C 2.169 176.826 174.600 0.095 0.000 1.033 16 S CA 1.172 59.410 58.200 0.064 0.000 1.011 16 S CB -1.204 62.035 63.200 0.064 0.000 0.852 16 S HN 0.463 nan 8.310 nan 0.000 0.457 17 Y N 2.810 123.108 120.300 -0.002 0.000 2.200 17 Y HA 0.183 4.733 4.550 -0.000 0.000 0.290 17 Y C 2.662 178.560 175.900 -0.003 0.000 1.137 17 Y CA 0.490 58.589 58.100 -0.003 0.000 1.163 17 Y CB -1.066 37.391 38.460 -0.005 0.000 0.988 17 Y HN 0.325 nan 8.280 nan 0.000 0.518 18 A N 0.284 123.063 122.820 -0.069 0.000 2.019 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 18 A C 2.247 179.749 177.584 -0.136 0.000 1.164 18 A CA 1.459 53.413 52.037 -0.139 0.000 0.644 18 A CB -0.483 18.496 19.000 -0.035 0.000 0.805 18 A HN 0.486 nan 8.150 nan 0.000 0.449 19 R N -1.826 118.622 120.500 -0.087 0.000 2.276 19 R HA 0.157 4.497 4.340 -0.000 0.000 0.196 19 R C 1.135 177.383 176.300 -0.086 0.000 0.961 19 R CA 0.664 56.724 56.100 -0.066 0.000 1.024 19 R CB 0.096 30.379 30.300 -0.028 0.000 0.940 19 R HN 0.692 nan 8.270 nan 0.000 0.480 20 G N 0.941 109.659 108.800 -0.136 0.000 2.159 20 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.170 20 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.170 20 G C -0.226 174.654 174.900 -0.034 0.000 1.007 20 G CA -0.552 44.472 45.100 -0.126 0.000 0.672 20 G HN 0.265 nan 8.290 nan 0.000 0.507 21 Q N -0.003 119.811 119.800 0.023 0.000 2.230 21 Q HA 0.554 4.893 4.340 -0.000 0.000 0.253 21 Q C 0.753 176.860 176.000 0.179 0.000 0.919 21 Q CA 0.064 55.914 55.803 0.079 0.000 0.908 21 Q CB 1.884 30.660 28.738 0.063 0.000 1.245 21 Q HN 1.581 nan 8.270 nan 0.000 0.437 22 G N 0.870 109.751 108.800 0.135 0.000 2.814 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.677 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.677 22 G C 0.175 175.194 174.900 0.199 0.000 1.429 22 G CA -0.179 45.002 45.100 0.134 0.000 0.868 22 G HN 0.710 nan 8.290 nan 0.000 0.553 23 S N -0.382 115.376 115.700 0.097 0.000 2.577 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.219 23 S C 1.022 175.606 174.600 -0.028 0.000 0.962 23 S CA 0.969 59.226 58.200 0.094 0.000 0.921 23 S CB 0.755 63.977 63.200 0.038 0.000 0.789 23 S HN 2.367 nan 8.310 nan 0.000 0.497 24 G N 1.680 110.274 108.800 -0.343 0.000 2.466 24 G HA2 0.504 4.463 3.960 -0.000 0.000 0.291 24 G HA3 0.504 4.463 3.960 -0.000 0.000 0.291 24 G C -3.581 170.659 174.900 -1.099 0.000 1.460 24 G CA -1.085 43.530 45.100 -0.808 0.000 0.791 24 G HN -0.016 nan 8.290 nan 0.000 0.505 25 P HA 0.282 nan 4.420 nan 0.000 0.271 25 P C 0.629 177.770 177.300 -0.264 0.000 1.216 25 P CA 0.062 62.847 63.100 -0.525 0.000 0.771 25 P CB 1.401 32.937 31.700 -0.273 0.000 0.864 26 S N 1.913 117.524 115.700 -0.148 0.000 2.589 26 S HA 0.253 4.723 4.470 -0.000 0.000 0.265 26 S C 1.630 176.189 174.600 -0.068 0.000 1.342 26 S CA 0.041 58.188 58.200 -0.089 0.000 1.005 26 S CB 0.317 63.490 63.200 -0.046 0.000 0.909 26 S HN 0.529 nan 8.310 nan 0.000 0.555 27 A N 1.960 124.749 122.820 -0.052 0.000 1.940 27 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 27 A C 2.226 179.793 177.584 -0.028 0.000 1.176 27 A CA 1.833 53.847 52.037 -0.039 0.000 0.631 27 A CB -1.871 17.110 19.000 -0.030 0.000 0.814 27 A HN 1.183 nan 8.150 nan 0.000 0.446 28 G N -1.013 107.774 108.800 -0.023 0.000 2.421 28 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 28 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 28 G C 1.827 176.720 174.900 -0.011 0.000 1.171 28 G CA 1.342 46.434 45.100 -0.013 0.000 0.775 28 G HN 0.677 nan 8.290 nan 0.000 0.543 29 c N 0.185 118.776 118.600 -0.015 0.000 2.432 29 c HA -0.080 4.489 4.570 -0.000 0.000 0.277 29 c C 3.073 177.155 174.090 -0.012 0.000 1.249 29 c CA 1.381 57.706 56.329 -0.006 0.000 1.725 29 c CB -1.336 41.171 42.510 -0.005 0.000 2.028 29 c HN 0.519 nan 8.230 nan 0.000 0.477 30 c N 0.280 118.865 118.600 -0.026 0.000 2.435 30 c HA -0.044 4.525 4.570 -0.000 0.000 0.279 30 c C 3.187 177.267 174.090 -0.017 0.000 1.321 30 c CA 1.606 57.920 56.329 -0.025 0.000 1.752 30 c CB -1.728 40.760 42.510 -0.037 0.000 1.959 30 c HN 0.815 nan 8.230 nan 0.000 0.500 31 S N 0.800 116.490 115.700 -0.015 0.000 2.383 31 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 31 S C 1.984 176.580 174.600 -0.006 0.000 1.026 31 S CA 1.900 60.094 58.200 -0.011 0.000 0.981 31 S CB -0.445 62.749 63.200 -0.010 0.000 0.818 31 S HN 0.641 nan 8.310 nan 0.000 0.472 32 G N 0.621 109.418 108.800 -0.004 0.000 2.394 32 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.215 32 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.215 32 G C 1.480 176.380 174.900 0.001 0.000 1.165 32 G CA 0.933 46.034 45.100 0.001 0.000 0.784 32 G HN 0.452 nan 8.290 nan 0.000 0.535 33 V N 1.598 121.511 119.914 -0.002 0.000 2.295 33 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 33 V C 2.995 179.086 176.094 -0.006 0.000 1.049 33 V CA 2.281 64.578 62.300 -0.004 0.000 1.024 33 V CB -0.487 31.332 31.823 -0.008 0.000 0.648 33 V HN 0.456 nan 8.190 nan 0.000 0.447 34 R N -0.101 120.394 120.500 -0.008 0.000 2.092 34 R HA -0.104 4.235 4.340 -0.000 0.000 0.231 34 R C 2.514 178.812 176.300 -0.003 0.000 1.119 34 R CA 1.438 57.534 56.100 -0.008 0.000 0.970 34 R CB -0.809 29.485 30.300 -0.009 0.000 0.864 34 R HN 0.420 nan 8.270 nan 0.000 0.440 35 S N 1.235 116.934 115.700 -0.002 0.000 2.359 35 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 35 S C 1.847 176.450 174.600 0.004 0.000 1.035 35 S CA 1.144 59.344 58.200 0.001 0.000 1.018 35 S CB -0.175 63.025 63.200 0.001 0.000 0.876 35 S HN 0.256 nan 8.310 nan 0.000 0.448 36 L N 2.947 124.174 121.223 0.005 0.000 2.027 36 L HA -0.023 4.316 4.340 -0.000 0.000 0.206 36 L C 2.101 178.977 176.870 0.011 0.000 1.074 36 L CA 2.071 56.917 54.840 0.010 0.000 0.745 36 L CB -1.422 40.645 42.059 0.012 0.000 0.898 36 L HN 0.464 nan 8.230 nan 0.000 0.433 37 N N -0.639 118.065 118.700 0.006 0.000 2.149 37 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 37 N C 1.219 176.734 175.510 0.008 0.000 1.019 37 N CA 1.472 54.526 53.050 0.005 0.000 0.857 37 N CB 0.005 38.489 38.487 -0.005 0.000 0.997 37 N HN 0.473 nan 8.380 nan 0.000 0.426 38 N N 0.526 119.229 118.700 0.006 0.000 2.416 38 N HA 0.000 4.740 4.740 -0.000 0.000 0.177 38 N C 1.449 176.964 175.510 0.008 0.000 1.036 38 N CA 0.649 53.703 53.050 0.006 0.000 0.901 38 N CB -0.200 38.289 38.487 0.003 0.000 0.976 38 N HN 0.295 nan 8.380 nan 0.000 0.444 39 A N 0.821 123.647 122.820 0.010 0.000 1.930 39 A HA 0.275 4.595 4.320 -0.000 0.000 0.215 39 A C 1.283 178.876 177.584 0.014 0.000 1.176 39 A CA 0.678 52.722 52.037 0.011 0.000 0.632 39 A CB -0.354 18.653 19.000 0.011 0.000 0.819 39 A HN 0.213 nan 8.150 nan 0.000 0.445 40 A N 1.116 123.947 122.820 0.018 0.000 2.666 40 A HA 0.396 4.716 4.320 -0.000 0.000 0.301 40 A C 1.021 178.618 177.584 0.022 0.000 1.470 40 A CA -0.157 51.894 52.037 0.024 0.000 1.159 40 A CB -0.551 18.470 19.000 0.035 0.000 1.116 40 A HN 0.582 nan 8.150 nan 0.000 0.548 41 R N 1.341 121.851 120.500 0.018 0.000 2.509 41 R HA 0.147 4.487 4.340 -0.000 0.000 0.300 41 R C -0.124 176.185 176.300 0.015 0.000 0.985 41 R CA 0.579 56.688 56.100 0.015 0.000 1.092 41 R CB -0.203 30.104 30.300 0.012 0.000 1.237 41 R HN 0.553 nan 8.270 nan 0.000 0.546 42 T N -4.144 110.419 114.554 0.016 0.000 2.864 42 T HA 0.254 4.604 4.350 -0.000 0.000 0.299 42 T C 0.736 175.445 174.700 0.015 0.000 1.166 42 T CA -0.595 61.513 62.100 0.013 0.000 1.007 42 T CB 2.039 70.913 68.868 0.010 0.000 1.219 42 T HN -0.115 nan 8.240 nan 0.000 0.506 43 T N 1.263 115.824 114.554 0.011 0.000 2.720 43 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 43 T C 2.352 177.055 174.700 0.005 0.000 1.037 43 T CA 1.929 64.034 62.100 0.008 0.000 1.144 43 T CB -0.848 68.021 68.868 0.003 0.000 0.864 43 T HN 0.847 nan 8.240 nan 0.000 0.444 44 A N 1.880 124.702 122.820 0.004 0.000 1.883 44 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 44 A C 2.134 179.722 177.584 0.007 0.000 1.186 44 A CA 1.919 53.957 52.037 0.002 0.000 0.624 44 A CB -0.728 18.273 19.000 0.002 0.000 0.822 44 A HN 0.357 nan 8.150 nan 0.000 0.444 45 D N -0.563 119.844 120.400 0.012 0.000 2.104 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 45 D C 2.209 178.524 176.300 0.026 0.000 0.994 45 D CA 1.238 55.249 54.000 0.017 0.000 0.830 45 D CB -0.339 40.472 40.800 0.019 0.000 0.959 45 D HN 0.448 nan 8.370 nan 0.000 0.452 46 R N 0.201 120.720 120.500 0.031 0.000 2.115 46 R HA 0.035 4.375 4.340 -0.000 0.000 0.230 46 R C 2.391 178.711 176.300 0.034 0.000 1.111 46 R CA 0.719 56.850 56.100 0.051 0.000 0.976 46 R CB -0.005 30.334 30.300 0.066 0.000 0.870 46 R HN 0.153 nan 8.270 nan 0.000 0.445 47 R N 0.198 120.699 120.500 0.002 0.000 2.075 47 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 47 R C 2.323 178.617 176.300 -0.011 0.000 1.126 47 R CA 1.274 57.359 56.100 -0.026 0.000 0.963 47 R CB -0.258 30.023 30.300 -0.032 0.000 0.858 47 R HN 0.178 nan 8.270 nan 0.000 0.435 48 A N 1.260 124.083 122.820 0.004 0.000 1.858 48 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 48 A C 2.372 179.969 177.584 0.022 0.000 1.190 48 A CA 1.658 53.700 52.037 0.009 0.000 0.617 48 A CB -0.754 18.252 19.000 0.011 0.000 0.827 48 A HN 0.382 nan 8.150 nan 0.000 0.443 49 A N -1.067 121.775 122.820 0.036 0.000 1.940 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 49 A C 2.398 180.029 177.584 0.078 0.000 1.176 49 A CA 1.770 53.840 52.037 0.055 0.000 0.631 49 A CB -1.469 17.570 19.000 0.066 0.000 0.814 49 A HN 0.829 nan 8.150 nan 0.000 0.446 50 c N 0.071 118.719 118.600 0.081 0.000 2.413 50 c HA -0.141 4.429 4.570 -0.000 0.000 0.276 50 c C 2.610 176.724 174.090 0.041 0.000 1.236 50 c CA 1.527 57.905 56.329 0.081 0.000 1.735 50 c CB -1.596 40.868 42.510 -0.077 0.000 2.031 50 c HN 0.649 nan 8.230 nan 0.000 0.474 51 N N 0.056 118.763 118.700 0.011 0.000 2.120 51 N HA -0.121 4.618 4.740 -0.000 0.000 0.188 51 N C 1.756 177.279 175.510 0.022 0.000 1.024 51 N CA 1.967 55.021 53.050 0.008 0.000 0.852 51 N CB -0.553 37.933 38.487 -0.002 0.000 1.003 51 N HN 0.602 nan 8.380 nan 0.000 0.424 52 c N 1.019 119.636 118.600 0.027 0.000 2.429 52 c HA -0.020 4.550 4.570 -0.000 0.000 0.277 52 c C 2.886 176.998 174.090 0.037 0.000 1.262 52 c CA 0.238 56.584 56.329 0.028 0.000 1.733 52 c CB -1.260 41.267 42.510 0.028 0.000 2.010 52 c HN 0.396 nan 8.230 nan 0.000 0.483 53 L N 0.715 121.972 121.223 0.056 0.000 2.093 53 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 53 L C 2.678 179.586 176.870 0.062 0.000 1.085 53 L CA 1.455 56.334 54.840 0.065 0.000 0.755 53 L CB -0.630 41.487 42.059 0.097 0.000 0.904 53 L HN 0.377 nan 8.230 nan 0.000 0.435 54 K N 0.396 120.835 120.400 0.065 0.000 2.057 54 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 54 K C 2.044 178.662 176.600 0.031 0.000 1.049 54 K CA 1.593 57.910 56.287 0.051 0.000 0.931 54 K CB -0.147 32.374 32.500 0.035 0.000 0.714 54 K HN 0.286 nan 8.250 nan 0.000 0.440 55 N N 0.271 118.986 118.700 0.025 0.000 2.188 55 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 55 N C 1.616 177.136 175.510 0.018 0.000 1.018 55 N CA 1.222 54.283 53.050 0.017 0.000 0.858 55 N CB -0.010 38.486 38.487 0.014 0.000 0.989 55 N HN 0.275 nan 8.380 nan 0.000 0.426 56 A N 0.862 123.696 122.820 0.022 0.000 1.930 56 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 56 A C 2.395 179.990 177.584 0.017 0.000 1.175 56 A CA 1.541 53.590 52.037 0.020 0.000 0.627 56 A CB -0.791 18.223 19.000 0.023 0.000 0.815 56 A HN 0.451 nan 8.150 nan 0.000 0.443 57 A N -0.171 122.662 122.820 0.022 0.000 1.930 57 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 57 A C 2.371 179.961 177.584 0.010 0.000 1.175 57 A CA 1.772 53.819 52.037 0.017 0.000 0.627 57 A CB -0.812 18.203 19.000 0.025 0.000 0.815 57 A HN 1.037 nan 8.150 nan 0.000 0.443 58 A N -0.971 121.857 122.820 0.012 0.000 2.168 58 A HA 0.297 4.617 4.320 -0.000 0.000 0.215 58 A C 1.865 179.452 177.584 0.004 0.000 1.152 58 A CA 1.343 53.385 52.037 0.007 0.000 0.716 58 A CB -0.588 18.417 19.000 0.009 0.000 0.794 58 A HN 0.770 nan 8.150 nan 0.000 0.465 59 G N -0.883 107.920 108.800 0.005 0.000 3.393 59 G HA2 0.392 4.352 3.960 -0.000 0.000 0.255 59 G HA3 0.392 4.352 3.960 -0.000 0.000 0.255 59 G C -0.036 174.864 174.900 0.001 0.000 1.097 59 G CA 0.036 45.138 45.100 0.003 0.000 0.780 59 G HN 0.147 nan 8.290 nan 0.000 0.540 60 V N 3.137 123.051 119.914 -0.001 0.000 2.352 60 V HA 0.185 4.305 4.120 -0.000 0.000 0.253 60 V C 0.689 176.778 176.094 -0.009 0.000 1.083 60 V CA -0.717 61.580 62.300 -0.005 0.000 0.993 60 V CB -0.168 31.649 31.823 -0.010 0.000 1.111 60 V HN 0.427 nan 8.190 nan 0.000 0.490 61 S N 3.299 118.995 115.700 -0.007 0.000 2.533 61 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 61 S C 1.246 175.839 174.600 -0.012 0.000 1.304 61 S CA 0.141 58.336 58.200 -0.008 0.000 1.063 61 S CB 0.912 64.109 63.200 -0.005 0.000 0.881 61 S HN 1.864 nan 8.310 nan 0.000 0.493 62 G N 0.995 109.786 108.800 -0.015 0.000 2.137 62 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 62 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 62 G C -0.104 174.777 174.900 -0.031 0.000 1.002 62 G CA -0.067 45.021 45.100 -0.020 0.000 0.702 62 G HN 1.131 nan 8.290 nan 0.000 0.515 63 L N 0.913 122.118 121.223 -0.031 0.000 2.640 63 L HA 0.292 4.632 4.340 -0.000 0.000 0.280 63 L C 0.512 177.348 176.870 -0.057 0.000 1.229 63 L CA 0.802 55.617 54.840 -0.042 0.000 0.919 63 L CB 0.200 42.240 42.059 -0.031 0.000 1.168 63 L HN 0.380 nan 8.230 nan 0.000 0.496 64 N N 3.641 122.288 118.700 -0.088 0.000 2.589 64 N HA 0.440 5.180 4.740 -0.000 0.000 0.232 64 N C 0.923 176.368 175.510 -0.107 0.000 1.015 64 N CA 0.316 53.303 53.050 -0.105 0.000 0.931 64 N CB 1.278 39.674 38.487 -0.152 0.000 1.150 64 N HN 0.841 nan 8.380 nan 0.000 0.512 65 A N 3.035 125.813 122.820 -0.069 0.000 1.917 65 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 65 A C 2.035 179.583 177.584 -0.060 0.000 1.182 65 A CA 1.955 53.960 52.037 -0.054 0.000 0.633 65 A CB -1.187 17.794 19.000 -0.032 0.000 0.819 65 A HN 0.739 nan 8.150 nan 0.000 0.448 66 G N -0.185 108.576 108.800 -0.066 0.000 2.421 66 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.216 66 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.216 66 G C 1.426 176.276 174.900 -0.083 0.000 1.171 66 G CA 1.199 46.266 45.100 -0.056 0.000 0.775 66 G HN 0.545 nan 8.290 nan 0.000 0.543 67 N N 1.252 119.842 118.700 -0.184 0.000 2.084 67 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 67 N C 2.484 177.863 175.510 -0.217 0.000 1.030 67 N CA 1.442 54.270 53.050 -0.371 0.000 0.849 67 N CB -0.657 37.329 38.487 -0.834 0.000 1.012 67 N HN 0.309 nan 8.380 nan 0.000 0.423 68 A N 0.748 123.469 122.820 -0.165 0.000 1.883 68 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 68 A C 2.273 179.853 177.584 -0.007 0.000 1.186 68 A CA 2.170 54.170 52.037 -0.062 0.000 0.624 68 A CB -1.063 17.905 19.000 -0.052 0.000 0.822 68 A HN 0.332 nan 8.150 nan 0.000 0.444 69 A N -0.028 122.784 122.820 -0.015 0.000 2.067 69 A HA -0.015 4.304 4.320 -0.000 0.000 0.219 69 A C 2.350 179.942 177.584 0.013 0.000 1.158 69 A CA 2.047 54.082 52.037 -0.003 0.000 0.661 69 A CB -0.726 18.270 19.000 -0.006 0.000 0.801 69 A HN 1.041 nan 8.150 nan 0.000 0.452 70 S N -0.581 115.145 115.700 0.043 0.000 2.528 70 S HA 0.083 4.552 4.470 -0.000 0.000 0.219 70 S C 1.687 176.343 174.600 0.094 0.000 0.985 70 S CA 0.551 58.794 58.200 0.072 0.000 0.914 70 S CB -0.653 62.612 63.200 0.109 0.000 0.776 70 S HN 0.469 nan 8.310 nan 0.000 0.526 71 I N 2.426 123.066 120.570 0.116 0.000 2.151 71 I HA -0.117 4.052 4.170 -0.000 0.000 0.243 71 I C -0.696 175.438 176.117 0.027 0.000 1.080 71 I CA 1.328 62.688 61.300 0.101 0.000 1.339 71 I CB -1.408 36.663 38.000 0.118 0.000 1.039 71 I HN 0.282 nan 8.210 nan 0.000 0.409 72 P HA -0.106 nan 4.420 nan 0.000 0.215 72 P C 1.851 179.137 177.300 -0.023 0.000 1.157 72 P CA 1.442 64.525 63.100 -0.029 0.000 0.863 72 P CB 0.063 31.724 31.700 -0.065 0.000 0.787 73 S N -0.400 115.291 115.700 -0.015 0.000 2.353 73 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 73 S C 1.762 176.355 174.600 -0.011 0.000 1.035 73 S CA 1.432 59.625 58.200 -0.011 0.000 1.025 73 S CB -0.715 62.484 63.200 -0.001 0.000 0.902 73 S HN 0.238 nan 8.310 nan 0.000 0.440 74 K N 0.015 120.412 120.400 -0.005 0.000 2.147 74 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 74 K C 1.724 178.301 176.600 -0.038 0.000 1.049 74 K CA 1.076 57.349 56.287 -0.023 0.000 0.936 74 K CB -0.224 32.258 32.500 -0.030 0.000 0.722 74 K HN 0.342 nan 8.250 nan 0.000 0.446 75 c N 0.562 119.143 118.600 -0.032 0.000 2.613 75 c HA 0.190 4.760 4.570 -0.000 0.000 0.273 75 c C 1.253 175.327 174.090 -0.027 0.000 1.304 75 c CA 0.078 56.387 56.329 -0.033 0.000 1.702 75 c CB -1.037 41.456 42.510 -0.028 0.000 1.792 75 c HN 0.747 nan 8.230 nan 0.000 0.588 76 G N 1.227 110.012 108.800 -0.024 0.000 2.221 76 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.265 76 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.265 76 G C -0.057 174.831 174.900 -0.021 0.000 1.041 76 G CA 0.487 45.575 45.100 -0.021 0.000 0.807 76 G HN 0.426 nan 8.290 nan 0.000 0.502 77 V N -0.019 119.880 119.914 -0.025 0.000 2.547 77 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 77 V C 0.434 176.507 176.094 -0.035 0.000 1.040 77 V CA -0.396 61.887 62.300 -0.028 0.000 0.913 77 V CB 2.101 33.905 31.823 -0.032 0.000 0.992 77 V HN 0.301 nan 8.190 nan 0.000 0.449 78 S N 4.890 120.570 115.700 -0.034 0.000 2.530 78 S HA 0.689 5.159 4.470 -0.000 0.000 0.322 78 S C -0.459 174.109 174.600 -0.052 0.000 1.085 78 S CA -0.426 57.751 58.200 -0.038 0.000 1.096 78 S CB 0.616 63.803 63.200 -0.021 0.000 0.988 78 S HN 0.594 nan 8.310 nan 0.000 0.466 79 I N 1.437 121.951 120.570 -0.093 0.000 2.603 79 I HA 0.597 4.767 4.170 -0.000 0.000 0.300 79 I C -1.841 174.214 176.117 -0.102 0.000 1.017 79 I CA -2.456 58.763 61.300 -0.136 0.000 1.098 79 I CB 1.637 39.443 38.000 -0.324 0.000 1.279 79 I HN 0.315 nan 8.210 nan 0.000 0.437 80 P HA 0.078 nan 4.420 nan 0.000 0.249 80 P C -0.817 176.570 177.300 0.144 0.000 1.241 80 P CA 0.766 63.910 63.100 0.073 0.000 0.781 80 P CB -0.315 31.454 31.700 0.115 0.000 1.088 81 Y N -3.622 116.681 120.300 0.005 0.000 2.615 81 Y HA 0.693 5.243 4.550 -0.000 0.000 0.341 81 Y C -0.739 175.164 175.900 0.006 0.000 1.089 81 Y CA -1.455 56.648 58.100 0.005 0.000 1.049 81 Y CB 0.256 38.718 38.460 0.004 0.000 1.296 81 Y HN -0.436 nan 8.280 nan 0.000 0.470 82 T N 4.075 118.691 114.554 0.102 0.000 2.767 82 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 82 T C -0.074 174.707 174.700 0.135 0.000 0.963 82 T CA -0.544 61.569 62.100 0.022 0.000 1.019 82 T CB 0.322 69.214 68.868 0.039 0.000 0.923 82 T HN 0.455 nan 8.240 nan 0.000 0.468 83 I N 3.832 124.426 120.570 0.039 0.000 2.664 83 I HA 0.207 4.376 4.170 -0.000 0.000 0.284 83 I C 0.796 176.971 176.117 0.096 0.000 1.154 83 I CA 0.562 61.939 61.300 0.128 0.000 1.402 83 I CB -0.492 37.540 38.000 0.054 0.000 1.395 83 I HN 0.581 nan 8.210 nan 0.000 0.545 84 S N 3.763 119.531 115.700 0.113 0.000 2.565 84 S HA 0.298 4.767 4.470 -0.000 0.000 0.269 84 S C 0.870 175.500 174.600 0.050 0.000 1.153 84 S CA -0.055 58.184 58.200 0.065 0.000 0.835 84 S CB 1.505 64.743 63.200 0.064 0.000 1.122 84 S HN 0.747 nan 8.310 nan 0.000 0.462 85 T N 0.680 115.252 114.554 0.030 0.000 2.977 85 T HA -0.005 4.345 4.350 -0.000 0.000 0.271 85 T C 1.410 176.118 174.700 0.015 0.000 1.105 85 T CA 1.653 63.764 62.100 0.019 0.000 1.116 85 T CB -0.382 68.493 68.868 0.012 0.000 0.878 85 T HN 0.355 nan 8.240 nan 0.000 0.509 86 S N 0.858 116.570 115.700 0.019 0.000 2.528 86 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 86 S C 0.803 175.408 174.600 0.008 0.000 0.985 86 S CA -0.081 58.127 58.200 0.013 0.000 0.914 86 S CB -0.175 63.035 63.200 0.017 0.000 0.776 86 S HN 0.620 nan 8.310 nan 0.000 0.526 87 T N 3.359 117.924 114.554 0.017 0.000 2.902 87 T HA 0.018 4.368 4.350 -0.000 0.000 0.301 87 T C -0.260 174.404 174.700 -0.060 0.000 1.012 87 T CA 0.091 62.182 62.100 -0.014 0.000 1.151 87 T CB 0.347 69.218 68.868 0.005 0.000 0.946 87 T HN 0.040 nan 8.240 nan 0.000 0.542 88 D N 2.050 122.397 120.400 -0.088 0.000 2.428 88 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 88 D C 0.622 176.836 176.300 -0.143 0.000 1.123 88 D CA -0.826 53.121 54.000 -0.087 0.000 0.869 88 D CB 0.271 41.032 40.800 -0.065 0.000 1.032 88 D HN 0.543 nan 8.370 nan 0.000 0.506 89 c N 1.896 120.414 118.600 -0.137 0.000 2.449 89 c HA -0.079 4.491 4.570 -0.000 0.000 0.283 89 c C 2.494 176.510 174.090 -0.123 0.000 1.453 89 c CA 0.930 57.159 56.329 -0.167 0.000 1.779 89 c CB -1.323 41.116 42.510 -0.119 0.000 1.779 89 c HN 0.723 nan 8.230 nan 0.000 0.546 90 S N 1.473 117.120 115.700 -0.087 0.000 2.522 90 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 90 S C 1.886 176.448 174.600 -0.064 0.000 0.986 90 S CA 0.545 58.708 58.200 -0.062 0.000 0.929 90 S CB -0.360 62.813 63.200 -0.044 0.000 0.769 90 S HN 0.739 nan 8.310 nan 0.000 0.529 91 R N 1.559 122.008 120.500 -0.084 0.000 2.312 91 R HA 0.246 4.586 4.340 -0.000 0.000 0.205 91 R C -0.223 176.024 176.300 -0.088 0.000 0.904 91 R CA 0.032 56.088 56.100 -0.073 0.000 1.052 91 R CB -0.883 29.377 30.300 -0.066 0.000 1.014 91 R HN 0.337 nan 8.270 nan 0.000 0.503 92 V N 3.842 123.675 119.914 -0.135 0.000 2.485 92 V HA 0.100 4.219 4.120 -0.000 0.000 0.287 92 V C 0.403 176.464 176.094 -0.055 0.000 1.022 92 V CA 0.509 62.722 62.300 -0.144 0.000 1.067 92 V CB -0.316 31.360 31.823 -0.245 0.000 0.967 92 V HN 0.612 nan 8.190 nan 0.000 0.479 93 N N 0.000 118.691 118.700 -0.015 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.054 53.050 0.007 0.000 0.885 93 N CB 0.000 38.490 38.487 0.005 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667