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 1dw6_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.783 120.596 119.800 0.020 0.000 2.325 2 Q HA 0.637 4.976 4.340 -0.001 0.000 0.270 2 Q C -1.136 174.877 176.000 0.020 0.000 1.020 2 Q CA -0.643 55.169 55.803 0.015 0.000 0.785 2 Q CB 1.126 29.875 28.738 0.019 0.000 1.259 2 Q HN 0.387 nan 8.270 nan 0.000 0.452 3 I N 4.201 124.777 120.570 0.010 0.000 2.330 3 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 3 I C 0.558 176.671 176.117 -0.006 0.000 1.001 3 I CA -0.691 60.617 61.300 0.013 0.000 1.193 3 I CB 1.587 39.591 38.000 0.007 0.000 1.345 3 I HN 0.676 nan 8.210 nan 0.000 0.461 4 T N 3.789 118.348 114.554 0.009 0.000 2.828 4 T HA 0.405 4.754 4.350 -0.001 0.000 0.290 4 T C 0.553 175.186 174.700 -0.112 0.000 1.019 4 T CA -0.601 61.458 62.100 -0.067 0.000 1.031 4 T CB 1.315 70.192 68.868 0.015 0.000 1.001 4 T HN 0.475 nan 8.240 nan 0.000 0.531 5 L N 0.481 121.531 121.223 -0.287 0.000 2.791 5 L HA 0.299 4.638 4.340 -0.001 0.000 0.239 5 L C 1.211 177.978 176.870 -0.172 0.000 1.203 5 L CA -0.547 54.167 54.840 -0.210 0.000 1.002 5 L CB -0.415 41.519 42.059 -0.208 0.000 1.295 5 L HN 0.784 nan 8.230 nan 0.000 0.504 6 W N 1.123 122.421 121.300 -0.003 0.000 2.374 6 W HA -0.081 4.578 4.660 -0.001 0.000 0.288 6 W C 1.056 177.572 176.519 -0.005 0.000 1.218 6 W CA 0.409 57.751 57.345 -0.005 0.000 1.245 6 W CB 0.098 29.556 29.460 -0.003 0.000 1.126 6 W HN 0.034 nan 8.180 nan 0.000 0.545 7 K N -0.325 120.202 120.400 0.210 0.000 2.395 7 K HA 0.431 4.751 4.320 -0.001 0.000 0.245 7 K C -0.291 176.346 176.600 0.063 0.000 1.017 7 K CA -1.180 55.179 56.287 0.120 0.000 0.852 7 K CB 1.466 34.032 32.500 0.110 0.000 1.311 7 K HN -0.339 nan 8.250 nan 0.000 0.452 8 R N 2.147 122.672 120.500 0.041 0.000 2.522 8 R HA 0.050 4.389 4.340 -0.001 0.000 0.284 8 R C -1.984 174.327 176.300 0.020 0.000 1.032 8 R CA -1.117 54.995 56.100 0.020 0.000 1.049 8 R CB -0.142 30.166 30.300 0.014 0.000 0.956 8 R HN 0.335 nan 8.270 nan 0.000 0.422 9 P HA 0.061 nan 4.420 nan 0.000 0.252 9 P C -0.782 176.523 177.300 0.008 0.000 1.727 9 P CA 0.240 63.345 63.100 0.008 0.000 1.134 9 P CB 0.168 31.866 31.700 -0.004 0.000 1.876 10 L N 3.574 124.805 121.223 0.014 0.000 2.307 10 L HA 0.542 4.881 4.340 -0.001 0.000 0.282 10 L C 0.808 177.686 176.870 0.015 0.000 1.051 10 L CA -0.907 53.940 54.840 0.012 0.000 0.804 10 L CB 1.729 43.795 42.059 0.012 0.000 1.197 10 L HN 0.136 nan 8.230 nan 0.000 0.431 11 V N -0.935 118.987 119.914 0.013 0.000 3.102 11 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 11 V C -0.175 175.928 176.094 0.015 0.000 1.135 11 V CA -0.682 61.629 62.300 0.018 0.000 1.022 11 V CB 1.864 33.700 31.823 0.021 0.000 1.056 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 3.753 118.318 114.554 0.018 0.000 2.806 12 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 12 T C -0.067 174.643 174.700 0.016 0.000 0.966 12 T CA 0.077 62.185 62.100 0.014 0.000 1.060 12 T CB 0.558 69.434 68.868 0.013 0.000 0.927 12 T HN 0.914 nan 8.240 nan 0.000 0.485 13 I N -0.260 120.316 120.570 0.010 0.000 2.957 13 I HA 0.774 4.943 4.170 -0.001 0.000 0.310 13 I C -0.665 175.454 176.117 0.003 0.000 1.063 13 I CA -1.282 60.024 61.300 0.010 0.000 1.033 13 I CB 2.222 40.226 38.000 0.007 0.000 1.230 13 I HN 0.349 nan 8.210 nan 0.000 0.447 14 K N 4.635 125.036 120.400 0.002 0.000 2.463 14 K HA 0.699 5.019 4.320 -0.001 0.000 0.255 14 K C -1.915 174.679 176.600 -0.009 0.000 0.942 14 K CA -0.662 55.622 56.287 -0.004 0.000 0.814 14 K CB 2.159 34.658 32.500 -0.003 0.000 1.122 14 K HN 0.844 nan 8.250 nan 0.000 0.425 15 I N 2.598 123.157 120.570 -0.019 0.000 2.607 15 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 15 I C 0.387 176.480 176.117 -0.040 0.000 1.129 15 I CA 0.018 61.300 61.300 -0.030 0.000 1.042 15 I CB 1.841 39.818 38.000 -0.039 0.000 1.242 15 I HN 0.890 nan 8.210 nan 0.000 0.421 16 G N 4.616 113.389 108.800 -0.045 0.000 2.321 16 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.287 16 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.287 16 G C 1.042 175.922 174.900 -0.032 0.000 1.018 16 G CA 0.611 45.682 45.100 -0.048 0.000 0.855 16 G HN 2.114 nan 8.290 nan 0.000 0.507 17 G N -2.231 106.556 108.800 -0.023 0.000 2.159 17 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 17 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 17 G C 0.150 175.040 174.900 -0.016 0.000 0.977 17 G CA 1.030 46.120 45.100 -0.016 0.000 0.652 17 G HN 1.133 nan 8.290 nan 0.000 0.531 18 Q N -0.762 119.026 119.800 -0.020 0.000 2.342 18 Q HA 0.703 5.043 4.340 -0.001 0.000 0.267 18 Q C -0.740 175.251 176.000 -0.015 0.000 1.038 18 Q CA -0.981 54.811 55.803 -0.018 0.000 0.832 18 Q CB 1.963 30.687 28.738 -0.023 0.000 1.323 18 Q HN 0.159 nan 8.270 nan 0.000 0.448 19 L N 2.728 123.944 121.223 -0.011 0.000 2.289 19 L HA 0.477 4.816 4.340 -0.001 0.000 0.285 19 L C -0.299 176.566 176.870 -0.008 0.000 1.049 19 L CA 0.180 55.015 54.840 -0.008 0.000 0.804 19 L CB 0.930 42.986 42.059 -0.005 0.000 1.195 19 L HN 0.531 nan 8.230 nan 0.000 0.428 20 K N 1.660 122.056 120.400 -0.007 0.000 2.533 20 K HA 0.658 4.977 4.320 -0.001 0.000 0.284 20 K C -1.353 175.246 176.600 -0.003 0.000 1.025 20 K CA -1.115 55.168 56.287 -0.007 0.000 0.900 20 K CB 1.807 34.300 32.500 -0.012 0.000 1.519 20 K HN 0.137 nan 8.250 nan 0.000 0.432 21 E N 0.455 120.654 120.200 -0.002 0.000 2.191 21 E HA 0.609 4.958 4.350 -0.001 0.000 0.278 21 E C -0.995 175.604 176.600 -0.001 0.000 0.972 21 E CA -0.748 55.653 56.400 0.001 0.000 0.804 21 E CB 1.970 31.672 29.700 0.002 0.000 1.110 21 E HN 0.675 nan 8.360 nan 0.000 0.394 22 A N 2.283 125.104 122.820 0.001 0.000 2.515 22 A HA 0.594 4.913 4.320 -0.001 0.000 0.296 22 A C -1.382 176.202 177.584 0.000 0.000 1.094 22 A CA -0.739 51.298 52.037 -0.001 0.000 0.718 22 A CB 1.255 20.254 19.000 -0.001 0.000 1.307 22 A HN 0.418 nan 8.150 nan 0.000 0.408 23 L N 1.586 122.808 121.223 -0.002 0.000 2.275 23 L HA 0.537 4.876 4.340 -0.001 0.000 0.288 23 L C -0.764 176.103 176.870 -0.006 0.000 1.046 23 L CA -0.262 54.576 54.840 -0.003 0.000 0.805 23 L CB 0.645 42.701 42.059 -0.006 0.000 1.193 23 L HN 0.580 nan 8.230 nan 0.000 0.426 24 L N 5.149 126.369 121.223 -0.006 0.000 2.385 24 L HA 0.248 4.587 4.340 -0.001 0.000 0.281 24 L C -0.366 176.496 176.870 -0.013 0.000 1.106 24 L CA 0.030 54.864 54.840 -0.010 0.000 0.856 24 L CB 0.193 42.246 42.059 -0.011 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 1.955 122.347 120.400 -0.013 0.000 2.461 25 D HA 0.106 4.746 4.640 -0.001 0.000 0.240 25 D C 1.208 177.499 176.300 -0.015 0.000 1.094 25 D CA -0.392 53.599 54.000 -0.016 0.000 0.868 25 D CB 1.468 42.258 40.800 -0.017 0.000 1.062 25 D HN 0.567 nan 8.370 nan 0.000 0.530 26 T N -0.178 114.367 114.554 -0.015 0.000 3.051 26 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 26 T C 1.617 176.309 174.700 -0.012 0.000 1.127 26 T CA 0.639 62.732 62.100 -0.011 0.000 1.107 26 T CB 0.092 68.955 68.868 -0.008 0.000 0.898 26 T HN 0.304 nan 8.240 nan 0.000 0.517 27 G N 0.457 109.247 108.800 -0.018 0.000 3.042 27 G HA2 0.531 4.491 3.960 -0.001 0.000 0.212 27 G HA3 0.531 4.491 3.960 -0.001 0.000 0.212 27 G C 0.381 175.267 174.900 -0.022 0.000 1.166 27 G CA -0.000 45.087 45.100 -0.021 0.000 0.767 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.338 123.146 122.820 -0.019 0.000 2.288 28 A HA 0.543 4.862 4.320 -0.001 0.000 0.320 28 A C 0.607 178.185 177.584 -0.011 0.000 1.217 28 A CA -0.529 51.497 52.037 -0.018 0.000 0.840 28 A CB 0.910 19.899 19.000 -0.017 0.000 1.179 28 A HN 0.080 nan 8.150 nan 0.000 0.504 29 D N 0.966 121.361 120.400 -0.009 0.000 2.194 29 D HA -0.023 4.617 4.640 -0.001 0.000 0.204 29 D C -0.091 176.212 176.300 0.005 0.000 0.964 29 D CA 1.214 55.214 54.000 -0.000 0.000 0.846 29 D CB 0.384 41.186 40.800 0.003 0.000 0.962 29 D HN 0.628 nan 8.370 nan 0.000 0.490 30 D N 0.012 120.415 120.400 0.005 0.000 2.449 30 D HA 0.272 4.911 4.640 -0.001 0.000 0.250 30 D C -0.303 176.002 176.300 0.009 0.000 1.050 30 D CA -0.267 53.741 54.000 0.013 0.000 1.024 30 D CB 1.754 42.566 40.800 0.020 0.000 1.218 30 D HN -0.271 nan 8.370 nan 0.000 0.566 31 T N 0.572 115.135 114.554 0.016 0.000 2.771 31 T HA 0.427 4.776 4.350 -0.001 0.000 0.281 31 T C -0.279 174.431 174.700 0.016 0.000 0.982 31 T CA -0.530 61.578 62.100 0.013 0.000 0.978 31 T CB 1.116 69.993 68.868 0.016 0.000 0.930 31 T HN 0.036 nan 8.240 nan 0.000 0.447 32 V N 5.505 125.423 119.914 0.007 0.000 2.444 32 V HA 0.501 4.620 4.120 -0.001 0.000 0.294 32 V C -0.469 175.623 176.094 -0.003 0.000 1.022 32 V CA -0.931 61.372 62.300 0.005 0.000 0.850 32 V CB 1.378 33.200 31.823 -0.002 0.000 0.992 32 V HN 0.719 nan 8.190 nan 0.000 0.426 33 I N 3.751 124.319 120.570 -0.004 0.000 2.493 33 I HA 0.398 4.568 4.170 -0.001 0.000 0.298 33 I C 0.697 176.801 176.117 -0.022 0.000 0.998 33 I CA -0.710 60.580 61.300 -0.016 0.000 1.137 33 I CB 2.030 40.013 38.000 -0.027 0.000 1.310 33 I HN 0.845 nan 8.210 nan 0.000 0.445 34 E N 3.357 123.542 120.200 -0.024 0.000 2.436 34 E HA -0.052 4.297 4.350 -0.001 0.000 0.262 34 E C -0.249 176.330 176.600 -0.034 0.000 1.063 34 E CA -0.475 55.910 56.400 -0.025 0.000 0.944 34 E CB 0.622 30.309 29.700 -0.022 0.000 0.950 34 E HN 0.414 nan 8.360 nan 0.000 0.444 35 E N 2.931 123.110 120.200 -0.034 0.000 2.820 35 E HA -0.082 4.268 4.350 -0.001 0.000 0.251 35 E C -0.533 176.040 176.600 -0.045 0.000 0.944 35 E CA 0.885 57.260 56.400 -0.042 0.000 0.955 35 E CB -0.044 29.634 29.700 -0.037 0.000 0.904 35 E HN 0.544 nan 8.360 nan 0.000 0.513 36 M N 1.682 121.247 119.600 -0.059 0.000 2.414 36 M HA 0.382 4.861 4.480 -0.001 0.000 0.287 36 M C -1.077 175.179 176.300 -0.073 0.000 1.181 36 M CA -0.745 54.517 55.300 -0.063 0.000 0.933 36 M CB 1.910 34.466 32.600 -0.074 0.000 1.732 36 M HN 0.057 nan 8.290 nan 0.000 0.486 37 S N 3.644 119.316 115.700 -0.047 0.000 3.065 37 S HA 0.396 4.865 4.470 -0.001 0.000 0.311 37 S C -0.222 174.349 174.600 -0.049 0.000 1.204 37 S CA -0.469 57.718 58.200 -0.022 0.000 1.040 37 S CB -0.929 62.273 63.200 0.004 0.000 1.436 37 S HN 0.490 nan 8.310 nan 0.000 0.532 38 L N 5.192 126.343 121.223 -0.120 0.000 2.312 38 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 38 L C -1.588 175.268 176.870 -0.023 0.000 1.070 38 L CA -1.978 52.740 54.840 -0.203 0.000 0.805 38 L CB 0.954 42.643 42.059 -0.616 0.000 1.174 38 L HN 0.302 nan 8.230 nan 0.000 0.434 39 P HA 0.421 nan 4.420 nan 0.000 0.274 39 P C -0.155 177.268 177.300 0.205 0.000 1.246 39 P CA 0.069 63.238 63.100 0.114 0.000 0.795 39 P CB 1.361 33.098 31.700 0.063 0.000 1.006 40 G N -0.102 108.838 108.800 0.233 0.000 2.479 40 G HA2 0.030 3.989 3.960 -0.001 0.000 0.686 40 G HA3 0.030 3.989 3.960 -0.001 0.000 0.686 40 G C -1.156 173.909 174.900 0.275 0.000 1.295 40 G CA -0.904 44.347 45.100 0.251 0.000 0.922 40 G HN 0.770 nan 8.290 nan 0.000 0.582 41 R N 0.238 120.817 120.500 0.133 0.000 2.410 41 R HA 0.747 5.086 4.340 -0.001 0.000 0.288 41 R C 0.464 176.717 176.300 -0.079 0.000 1.051 41 R CA -0.266 55.804 56.100 -0.051 0.000 1.021 41 R CB 0.405 30.653 30.300 -0.087 0.000 1.032 41 R HN 0.918 nan 8.270 nan 0.000 0.481 42 W N 1.905 123.035 121.300 -0.284 0.000 3.040 42 W HA 0.636 5.295 4.660 -0.000 0.000 0.344 42 W C -1.418 174.944 176.519 -0.261 0.000 1.201 42 W CA -1.109 55.943 57.345 -0.488 0.000 1.119 42 W CB 0.906 29.745 29.460 -1.035 0.000 1.478 42 W HN 0.422 nan 8.180 nan 0.000 0.586 43 K N 2.409 122.952 120.400 0.239 0.000 2.468 43 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 43 K C -2.761 174.057 176.600 0.365 0.000 0.932 43 K CA -2.106 54.286 56.287 0.176 0.000 0.794 43 K CB 2.182 34.703 32.500 0.036 0.000 1.241 43 K HN 0.086 nan 8.250 nan 0.000 0.428 44 P HA 0.161 nan 4.420 nan 0.000 0.271 44 P C -1.249 176.127 177.300 0.126 0.000 1.216 44 P CA -0.155 63.101 63.100 0.260 0.000 0.776 44 P CB 0.927 32.775 31.700 0.245 0.000 0.881 45 K N 2.182 122.634 120.400 0.086 0.000 2.575 45 K HA 0.544 4.863 4.320 -0.001 0.000 0.279 45 K C -1.394 175.250 176.600 0.072 0.000 0.969 45 K CA -0.769 55.561 56.287 0.071 0.000 0.868 45 K CB 1.874 34.416 32.500 0.070 0.000 1.457 45 K HN 0.389 nan 8.250 nan 0.000 0.426 46 M N 4.337 123.994 119.600 0.094 0.000 2.253 46 M HA 0.404 4.884 4.480 -0.001 0.000 0.314 46 M C -0.868 175.589 176.300 0.262 0.000 1.019 46 M CA -0.973 54.420 55.300 0.155 0.000 0.932 46 M CB 1.421 34.087 32.600 0.111 0.000 1.606 46 M HN 0.522 nan 8.290 nan 0.000 0.430 47 I N 0.338 121.047 120.570 0.231 0.000 2.493 47 I HA 0.997 5.167 4.170 -0.001 0.000 0.298 47 I C 0.024 176.109 176.117 -0.054 0.000 0.998 47 I CA -0.440 60.941 61.300 0.135 0.000 1.137 47 I CB 1.827 39.852 38.000 0.042 0.000 1.310 47 I HN 0.594 nan 8.210 nan 0.000 0.445 48 G N 2.017 110.570 108.800 -0.412 0.000 2.511 48 G HA2 0.845 4.804 3.960 -0.001 0.000 0.318 48 G HA3 0.845 4.804 3.960 -0.001 0.000 0.318 48 G C -0.713 173.899 174.900 -0.481 0.000 1.210 48 G CA -0.538 43.978 45.100 -0.974 0.000 0.969 48 G HN 1.086 nan 8.290 nan 0.000 0.484 49 G N -1.103 107.447 108.800 -0.418 0.000 2.753 49 G HA2 0.460 4.419 3.960 -0.001 0.000 0.303 49 G HA3 0.460 4.419 3.960 -0.001 0.000 0.303 49 G C -0.937 173.852 174.900 -0.185 0.000 1.242 49 G CA -0.918 44.046 45.100 -0.226 0.000 0.810 49 G HN 0.675 nan 8.290 nan 0.000 0.515 50 I N 1.684 122.186 120.570 -0.113 0.000 2.533 50 I HA 0.334 4.503 4.170 -0.001 0.000 0.284 50 I C 1.510 177.585 176.117 -0.070 0.000 1.109 50 I CA 1.891 63.144 61.300 -0.078 0.000 1.412 50 I CB 0.844 38.812 38.000 -0.053 0.000 1.396 50 I HN 1.175 nan 8.210 nan 0.000 0.543 51 G N 3.960 112.729 108.800 -0.052 0.000 2.279 51 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.223 51 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.223 51 G C 0.401 175.291 174.900 -0.016 0.000 1.015 51 G CA -0.130 44.953 45.100 -0.029 0.000 0.621 51 G HN 1.385 nan 8.290 nan 0.000 0.506 52 G N -1.274 107.489 108.800 -0.063 0.000 2.332 52 G HA2 0.504 4.464 3.960 -0.001 0.000 0.265 52 G HA3 0.504 4.464 3.960 -0.001 0.000 0.265 52 G C -1.119 173.687 174.900 -0.157 0.000 1.329 52 G CA -0.156 44.940 45.100 -0.008 0.000 0.949 52 G HN 0.938 nan 8.290 nan 0.000 0.476 53 F N 0.679 120.628 119.950 -0.001 0.000 2.507 53 F HA 0.824 5.351 4.527 -0.001 0.000 0.327 53 F C 0.868 176.667 175.800 -0.002 0.000 1.068 53 F CA -0.639 57.360 58.000 -0.001 0.000 0.965 53 F CB 1.958 40.959 39.000 0.001 0.000 1.192 53 F HN 0.606 nan 8.300 nan 0.000 0.476 54 I N -1.034 119.637 120.570 0.168 0.000 2.828 54 I HA 0.599 4.768 4.170 -0.001 0.000 0.302 54 I C -1.421 174.752 176.117 0.093 0.000 1.101 54 I CA -1.191 60.166 61.300 0.094 0.000 1.031 54 I CB 2.326 40.348 38.000 0.036 0.000 1.231 54 I HN 0.423 nan 8.210 nan 0.000 0.427 55 K N 4.306 124.739 120.400 0.054 0.000 2.234 55 K HA 0.637 4.956 4.320 -0.001 0.000 0.282 55 K C -0.513 176.086 176.600 -0.001 0.000 1.039 55 K CA -0.669 55.638 56.287 0.033 0.000 0.928 55 K CB 1.850 34.360 32.500 0.016 0.000 1.039 55 K HN 0.596 nan 8.250 nan 0.000 0.470 56 V N -0.496 119.414 119.914 -0.006 0.000 3.160 56 V HA 0.572 4.691 4.120 -0.001 0.000 0.310 56 V C -0.902 175.138 176.094 -0.091 0.000 1.181 56 V CA -1.393 60.883 62.300 -0.041 0.000 1.047 56 V CB 1.973 33.797 31.823 0.001 0.000 1.068 56 V HN 0.688 nan 8.190 nan 0.000 0.441 57 R N 1.473 121.877 120.500 -0.160 0.000 2.343 57 R HA 0.471 4.810 4.340 -0.001 0.000 0.320 57 R C -0.727 175.525 176.300 -0.080 0.000 0.956 57 R CA -0.458 55.467 56.100 -0.291 0.000 0.836 57 R CB 1.926 31.731 30.300 -0.825 0.000 1.151 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.507 123.305 119.800 -0.003 0.000 2.322 58 Q HA 0.170 4.510 4.340 -0.001 0.000 0.256 58 Q C -1.377 174.626 176.000 0.005 0.000 0.960 58 Q CA -0.273 55.564 55.803 0.055 0.000 0.934 58 Q CB 0.640 29.421 28.738 0.072 0.000 1.200 58 Q HN 0.509 nan 8.270 nan 0.000 0.435 59 Y N 2.682 123.049 120.300 0.111 0.000 2.335 59 Y HA 0.280 4.829 4.550 -0.000 0.000 0.338 59 Y C -0.357 175.589 175.900 0.077 0.000 0.977 59 Y CA -0.766 57.404 58.100 0.116 0.000 1.114 59 Y CB 1.547 40.062 38.460 0.092 0.000 1.182 59 Y HN 0.638 nan 8.280 nan 0.000 0.463 60 D N 1.799 122.319 120.400 0.200 0.000 2.332 60 D HA 0.215 4.855 4.640 -0.001 0.000 0.252 60 D C -0.294 176.076 176.300 0.117 0.000 1.050 60 D CA -0.179 53.898 54.000 0.127 0.000 0.970 60 D CB 0.717 41.566 40.800 0.082 0.000 1.141 60 D HN 0.357 nan 8.370 nan 0.000 0.485 61 Q N -0.162 119.686 119.800 0.081 0.000 2.434 61 Q HA -0.166 4.173 4.340 -0.001 0.000 0.299 61 Q C -0.622 175.415 176.000 0.062 0.000 1.286 61 Q CA 0.603 56.444 55.803 0.062 0.000 0.872 61 Q CB -1.253 27.517 28.738 0.054 0.000 1.193 61 Q HN 0.396 nan 8.270 nan 0.000 0.466 62 I N 0.979 121.588 120.570 0.064 0.000 2.395 62 I HA 0.238 4.407 4.170 -0.001 0.000 0.289 62 I C 1.219 177.352 176.117 0.026 0.000 1.023 62 I CA -0.682 60.643 61.300 0.042 0.000 1.350 62 I CB 0.700 38.720 38.000 0.034 0.000 1.409 62 I HN 0.110 nan 8.210 nan 0.000 0.507 63 I N 7.285 127.865 120.570 0.016 0.000 2.371 63 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 63 I C 0.103 176.224 176.117 0.006 0.000 1.028 63 I CA -0.078 61.230 61.300 0.013 0.000 1.345 63 I CB 1.202 39.209 38.000 0.011 0.000 1.407 63 I HN 0.454 nan 8.210 nan 0.000 0.501 64 I N 5.800 126.377 120.570 0.012 0.000 2.865 64 I HA 0.404 4.574 4.170 -0.001 0.000 0.302 64 I C -1.135 174.994 176.117 0.020 0.000 1.140 64 I CA -0.468 60.838 61.300 0.010 0.000 1.021 64 I CB 2.515 40.520 38.000 0.009 0.000 1.233 64 I HN 0.603 nan 8.210 nan 0.000 0.427 65 E N 6.890 127.102 120.200 0.019 0.000 2.165 65 E HA 0.497 4.847 4.350 -0.001 0.000 0.266 65 E C -1.554 175.070 176.600 0.040 0.000 0.889 65 E CA -0.651 55.768 56.400 0.031 0.000 0.756 65 E CB 1.570 31.280 29.700 0.017 0.000 1.131 65 E HN 0.506 nan 8.360 nan 0.000 0.411 66 I N 3.901 124.512 120.570 0.068 0.000 2.359 66 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 66 I C 0.412 176.600 176.117 0.119 0.000 1.018 66 I CA -0.362 60.979 61.300 0.068 0.000 1.173 66 I CB 1.566 39.593 38.000 0.045 0.000 1.326 66 I HN 0.815 nan 8.210 nan 0.000 0.462 67 A N 4.890 127.764 122.820 0.090 0.000 2.783 67 A HA -0.107 4.212 4.320 -0.001 0.000 0.292 67 A C 1.437 179.103 177.584 0.137 0.000 1.495 67 A CA 0.950 53.054 52.037 0.112 0.000 0.787 67 A CB -1.856 17.218 19.000 0.122 0.000 1.017 67 A HN 1.770 nan 8.150 nan 0.000 0.516 68 G N -2.714 106.119 108.800 0.055 0.000 2.175 68 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 68 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 68 G C -0.154 174.643 174.900 -0.173 0.000 0.982 68 G CA 0.885 45.950 45.100 -0.058 0.000 0.641 68 G HN 1.744 nan 8.290 nan 0.000 0.527 69 H N 0.666 119.737 119.070 0.002 0.000 2.504 69 H HA 0.574 5.129 4.556 -0.001 0.000 0.322 69 H C 0.324 175.653 175.328 0.002 0.000 1.055 69 H CA -0.461 55.588 56.048 0.002 0.000 1.231 69 H CB 1.097 30.860 29.762 0.002 0.000 1.417 69 H HN 0.169 nan 8.280 nan 0.000 0.472 70 K N 2.062 122.513 120.400 0.086 0.000 2.270 70 K HA 0.663 4.983 4.320 -0.001 0.000 0.276 70 K C -0.494 176.143 176.600 0.062 0.000 1.023 70 K CA -0.399 55.922 56.287 0.055 0.000 0.955 70 K CB 1.047 33.563 32.500 0.027 0.000 0.975 70 K HN 0.676 nan 8.250 nan 0.000 0.471 71 A N 3.001 125.848 122.820 0.045 0.000 2.594 71 A HA 0.758 5.077 4.320 -0.001 0.000 0.291 71 A C -1.611 175.990 177.584 0.029 0.000 1.105 71 A CA -0.772 51.287 52.037 0.037 0.000 0.694 71 A CB 1.341 20.362 19.000 0.034 0.000 1.291 71 A HN 0.745 nan 8.150 nan 0.000 0.410 72 I N 0.138 120.724 120.570 0.027 0.000 2.610 72 I HA 0.688 4.857 4.170 -0.001 0.000 0.289 72 I C -0.135 176.000 176.117 0.030 0.000 1.163 72 I CA 0.368 61.684 61.300 0.027 0.000 1.044 72 I CB 1.878 39.894 38.000 0.026 0.000 1.251 72 I HN 1.368 nan 8.210 nan 0.000 0.424 73 G N 3.760 112.581 108.800 0.035 0.000 2.348 73 G HA2 0.265 4.224 3.960 -0.001 0.000 0.296 73 G HA3 0.265 4.224 3.960 -0.001 0.000 0.296 73 G C -1.334 173.599 174.900 0.054 0.000 1.258 73 G CA -0.528 44.596 45.100 0.040 0.000 0.868 73 G HN 0.437 nan 8.290 nan 0.000 0.488 74 T N 0.332 114.920 114.554 0.057 0.000 2.851 74 T HA 0.520 4.870 4.350 -0.001 0.000 0.298 74 T C -0.250 174.496 174.700 0.076 0.000 0.977 74 T CA 0.053 62.200 62.100 0.077 0.000 1.126 74 T CB 1.301 70.210 68.868 0.068 0.000 0.916 74 T HN 0.598 nan 8.240 nan 0.000 0.529 75 V N 4.857 124.836 119.914 0.109 0.000 2.638 75 V HA 0.428 4.547 4.120 -0.001 0.000 0.306 75 V C -0.326 175.852 176.094 0.141 0.000 1.052 75 V CA -0.913 61.443 62.300 0.092 0.000 0.885 75 V CB 1.782 33.639 31.823 0.057 0.000 0.999 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 4.912 126.192 121.223 0.096 0.000 2.289 76 L HA 0.675 5.014 4.340 -0.001 0.000 0.285 76 L C -0.590 176.325 176.870 0.075 0.000 1.049 76 L CA -0.766 54.132 54.840 0.097 0.000 0.804 76 L CB 1.744 43.837 42.059 0.056 0.000 1.195 76 L HN 0.324 nan 8.230 nan 0.000 0.428 77 V N 2.209 122.177 119.914 0.091 0.000 2.448 77 V HA 0.907 5.027 4.120 -0.001 0.000 0.295 77 V C 0.377 176.460 176.094 -0.018 0.000 1.025 77 V CA -0.207 62.114 62.300 0.034 0.000 0.859 77 V CB 1.367 33.222 31.823 0.054 0.000 0.988 77 V HN 0.990 nan 8.190 nan 0.000 0.431 78 G N 4.959 113.744 108.800 -0.026 0.000 2.488 78 G HA2 0.512 4.471 3.960 -0.001 0.000 0.301 78 G HA3 0.512 4.471 3.960 -0.001 0.000 0.301 78 G C -3.133 171.750 174.900 -0.028 0.000 1.339 78 G CA -0.687 44.390 45.100 -0.037 0.000 0.803 78 G HN 0.393 nan 8.290 nan 0.000 0.482 79 P HA 0.164 nan 4.420 nan 0.000 0.235 79 P C 0.136 177.428 177.300 -0.014 0.000 1.765 79 P CA 0.367 63.456 63.100 -0.018 0.000 1.034 79 P CB -0.112 31.579 31.700 -0.015 0.000 1.984 80 T N 2.303 116.847 114.554 -0.015 0.000 2.889 80 T HA 0.296 4.645 4.350 -0.001 0.000 0.291 80 T C -0.852 173.840 174.700 -0.014 0.000 0.995 80 T CA -1.924 60.167 62.100 -0.014 0.000 1.092 80 T CB 0.680 69.539 68.868 -0.015 0.000 0.954 80 T HN 0.115 nan 8.240 nan 0.000 0.506 81 P HA 0.130 nan 4.420 nan 0.000 0.226 81 P C 0.116 177.409 177.300 -0.011 0.000 1.153 81 P CA 0.377 63.471 63.100 -0.011 0.000 0.777 81 P CB 0.274 31.967 31.700 -0.012 0.000 0.794 82 V N -0.121 119.785 119.914 -0.012 0.000 3.077 82 V HA 0.285 4.404 4.120 -0.001 0.000 0.299 82 V C -1.512 174.575 176.094 -0.011 0.000 1.276 82 V CA -1.053 61.241 62.300 -0.011 0.000 0.993 82 V CB 2.224 34.041 31.823 -0.009 0.000 1.076 82 V HN -0.168 nan 8.190 nan 0.000 0.434 83 N N 4.543 123.237 118.700 -0.010 0.000 2.468 83 N HA 0.418 5.158 4.740 -0.001 0.000 0.265 83 N C -0.703 174.802 175.510 -0.009 0.000 1.199 83 N CA 0.396 53.440 53.050 -0.010 0.000 0.928 83 N CB 0.806 39.287 38.487 -0.010 0.000 1.059 83 N HN 0.574 nan 8.380 nan 0.000 0.467 84 I N 3.380 123.945 120.570 -0.008 0.000 2.389 84 I HA 0.279 4.448 4.170 -0.001 0.000 0.288 84 I C -0.207 175.907 176.117 -0.005 0.000 0.999 84 I CA -0.668 60.627 61.300 -0.008 0.000 1.129 84 I CB 1.477 39.470 38.000 -0.011 0.000 1.288 84 I HN 0.162 nan 8.210 nan 0.000 0.444 85 I N 5.590 126.157 120.570 -0.005 0.000 2.304 85 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 85 I C 0.906 177.021 176.117 -0.005 0.000 1.018 85 I CA 0.069 61.367 61.300 -0.003 0.000 1.260 85 I CB 0.691 38.690 38.000 -0.002 0.000 1.390 85 I HN 0.621 nan 8.210 nan 0.000 0.475 86 G N 5.855 114.654 108.800 -0.002 0.000 2.532 86 G HA2 0.358 4.317 3.960 -0.001 0.000 0.291 86 G HA3 0.358 4.317 3.960 -0.001 0.000 0.291 86 G C 0.895 175.793 174.900 -0.003 0.000 1.349 86 G CA -0.494 44.604 45.100 -0.003 0.000 1.038 86 G HN 0.574 nan 8.290 nan 0.000 0.518 87 R N 0.128 120.626 120.500 -0.003 0.000 2.120 87 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 87 R C 2.437 178.737 176.300 0.000 0.000 1.123 87 R CA 1.400 57.498 56.100 -0.003 0.000 0.975 87 R CB -0.206 30.093 30.300 -0.002 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.283 119.986 118.700 0.005 0.000 2.205 88 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 88 N C 1.538 177.053 175.510 0.009 0.000 1.015 88 N CA 1.545 54.601 53.050 0.010 0.000 0.862 88 N CB -0.297 38.200 38.487 0.016 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.660 120.567 121.223 0.007 0.000 2.357 89 L HA 0.244 4.583 4.340 -0.001 0.000 0.211 89 L C 2.586 179.453 176.870 -0.004 0.000 1.075 89 L CA 0.109 54.952 54.840 0.006 0.000 0.830 89 L CB -0.169 41.895 42.059 0.009 0.000 0.996 89 L HN -0.004 nan 8.230 nan 0.000 0.467 90 M N 0.056 119.649 119.600 -0.010 0.000 2.213 90 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 90 M C 2.341 178.624 176.300 -0.029 0.000 1.062 90 M CA 2.177 57.462 55.300 -0.024 0.000 1.105 90 M CB -0.562 32.025 32.600 -0.022 0.000 1.385 90 M HN 0.392 nan 8.290 nan 0.000 0.417 91 T N -1.949 112.595 114.554 -0.017 0.000 2.915 91 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 91 T C 1.581 176.271 174.700 -0.015 0.000 1.071 91 T CA 0.992 63.083 62.100 -0.016 0.000 1.132 91 T CB -0.340 68.524 68.868 -0.007 0.000 0.878 91 T HN 0.493 nan 8.240 nan 0.000 0.479 92 Q N 0.840 120.634 119.800 -0.010 0.000 2.245 92 Q HA 0.191 4.530 4.340 -0.001 0.000 0.201 92 Q C 2.249 178.244 176.000 -0.009 0.000 0.955 92 Q CA 1.027 56.829 55.803 -0.002 0.000 0.870 92 Q CB -0.336 28.409 28.738 0.010 0.000 0.945 92 Q HN 0.839 nan 8.270 nan 0.000 0.461 93 I N -3.965 116.579 120.570 -0.043 0.000 3.875 93 I HA 0.388 4.557 4.170 -0.001 0.000 0.329 93 I C 0.727 176.757 176.117 -0.146 0.000 1.295 93 I CA 0.341 61.574 61.300 -0.112 0.000 1.129 93 I CB -0.005 37.878 38.000 -0.195 0.000 1.008 93 I HN 0.109 nan 8.210 nan 0.000 0.413 94 G N 2.013 110.766 108.800 -0.077 0.000 2.246 94 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.273 94 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.273 94 G C 0.285 175.140 174.900 -0.074 0.000 1.055 94 G CA 0.123 45.185 45.100 -0.063 0.000 0.851 94 G HN 0.952 nan 8.290 nan 0.000 0.500 95 A N 0.047 122.822 122.820 -0.075 0.000 2.363 95 A HA 0.890 5.209 4.320 -0.001 0.000 0.270 95 A C 0.751 178.311 177.584 -0.040 0.000 1.121 95 A CA 0.905 52.903 52.037 -0.065 0.000 0.800 95 A CB 0.723 19.685 19.000 -0.064 0.000 1.052 95 A HN 1.881 nan 8.150 nan 0.000 0.493 96 T N -0.063 114.471 114.554 -0.034 0.000 2.896 96 T HA 0.667 5.016 4.350 -0.001 0.000 0.297 96 T C -0.606 174.087 174.700 -0.011 0.000 1.108 96 T CA -0.712 61.373 62.100 -0.024 0.000 1.004 96 T CB 0.907 69.756 68.868 -0.032 0.000 1.159 96 T HN 0.443 nan 8.240 nan 0.000 0.499 97 L N 1.908 123.134 121.223 0.005 0.000 2.295 97 L HA 0.591 4.930 4.340 -0.001 0.000 0.285 97 L C -0.661 176.225 176.870 0.026 0.000 1.035 97 L CA -0.821 54.047 54.840 0.045 0.000 0.806 97 L CB 1.253 43.371 42.059 0.098 0.000 1.214 97 L HN 0.758 nan 8.230 nan 0.000 0.426 98 N N 3.435 122.167 118.700 0.052 0.000 2.310 98 N HA 0.723 5.463 4.740 -0.001 0.000 0.292 98 N C -1.195 174.372 175.510 0.096 0.000 1.049 98 N CA -0.470 52.562 53.050 -0.029 0.000 0.849 98 N CB 2.020 40.484 38.487 -0.038 0.000 1.532 98 N HN 0.385 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574