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 3cyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.873 120.680 119.800 0.013 0.000 2.325 2 Q HA 0.639 4.978 4.340 -0.001 0.000 0.262 2 Q C -1.026 174.980 176.000 0.009 0.000 0.968 2 Q CA -0.627 55.180 55.803 0.007 0.000 0.877 2 Q CB 0.881 29.628 28.738 0.015 0.000 1.253 2 Q HN 0.374 nan 8.270 nan 0.000 0.448 3 I N 4.096 124.663 120.570 -0.004 0.000 2.339 3 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 3 I C 0.558 176.656 176.117 -0.031 0.000 0.994 3 I CA -0.738 60.558 61.300 -0.005 0.000 1.191 3 I CB 1.707 39.700 38.000 -0.012 0.000 1.343 3 I HN 0.699 nan 8.210 nan 0.000 0.458 4 T N 3.621 118.161 114.554 -0.023 0.000 2.816 4 T HA 0.467 4.816 4.350 -0.001 0.000 0.282 4 T C 0.437 175.035 174.700 -0.170 0.000 0.993 4 T CA -0.564 61.465 62.100 -0.119 0.000 0.994 4 T CB 1.319 70.161 68.868 -0.043 0.000 1.025 4 T HN 0.497 nan 8.240 nan 0.000 0.529 5 L N -0.350 120.647 121.223 -0.377 0.000 3.066 5 L HA 0.331 4.671 4.340 -0.001 0.000 0.265 5 L C 1.105 177.825 176.870 -0.251 0.000 1.232 5 L CA -0.563 54.108 54.840 -0.282 0.000 1.031 5 L CB -0.158 41.731 42.059 -0.283 0.000 1.379 5 L HN 0.777 nan 8.230 nan 0.000 0.563 6 W N 1.750 123.045 121.300 -0.009 0.000 2.392 6 W HA -0.096 4.563 4.660 -0.001 0.000 0.279 6 W C 1.313 177.826 176.519 -0.009 0.000 1.225 6 W CA 0.243 57.583 57.345 -0.009 0.000 1.233 6 W CB 0.107 29.563 29.460 -0.006 0.000 1.122 6 W HN 0.123 nan 8.180 nan 0.000 0.561 7 K N -0.152 120.358 120.400 0.183 0.000 2.395 7 K HA 0.549 4.869 4.320 -0.001 0.000 0.245 7 K C -0.303 176.324 176.600 0.046 0.000 1.017 7 K CA -1.045 55.304 56.287 0.103 0.000 0.852 7 K CB 0.947 33.505 32.500 0.097 0.000 1.311 7 K HN -0.262 nan 8.250 nan 0.000 0.452 8 R N 1.221 121.738 120.500 0.029 0.000 2.538 8 R HA 0.068 4.407 4.340 -0.001 0.000 0.282 8 R C -1.927 174.377 176.300 0.007 0.000 1.009 8 R CA -1.172 54.933 56.100 0.009 0.000 1.063 8 R CB -0.134 30.170 30.300 0.007 0.000 0.945 8 R HN 0.484 nan 8.270 nan 0.000 0.414 9 P HA 0.087 nan 4.420 nan 0.000 0.238 9 P C -0.738 176.561 177.300 -0.002 0.000 1.794 9 P CA 0.129 63.226 63.100 -0.005 0.000 1.088 9 P CB 0.209 31.897 31.700 -0.020 0.000 1.923 10 L N 3.300 124.526 121.223 0.005 0.000 2.312 10 L HA 0.511 4.850 4.340 -0.001 0.000 0.281 10 L C 0.868 177.743 176.870 0.008 0.000 1.070 10 L CA -0.820 54.023 54.840 0.005 0.000 0.805 10 L CB 1.621 43.684 42.059 0.007 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.434 11 V N -0.715 119.203 119.914 0.008 0.000 3.102 11 V HA 0.604 4.724 4.120 -0.001 0.000 0.312 11 V C -0.109 175.991 176.094 0.011 0.000 1.135 11 V CA -0.642 61.666 62.300 0.012 0.000 1.022 11 V CB 1.918 33.750 31.823 0.015 0.000 1.056 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.266 118.829 114.554 0.015 0.000 2.856 12 T HA 0.670 5.020 4.350 -0.001 0.000 0.292 12 T C 0.008 174.717 174.700 0.014 0.000 0.980 12 T CA 0.127 62.234 62.100 0.012 0.000 1.091 12 T CB 0.553 69.428 68.868 0.011 0.000 0.936 12 T HN 0.965 nan 8.240 nan 0.000 0.503 13 I N -0.366 120.209 120.570 0.008 0.000 2.846 13 I HA 0.764 4.934 4.170 -0.001 0.000 0.307 13 I C -0.684 175.434 176.117 0.002 0.000 1.053 13 I CA -1.256 60.050 61.300 0.008 0.000 1.050 13 I CB 2.200 40.203 38.000 0.005 0.000 1.239 13 I HN 0.347 nan 8.210 nan 0.000 0.439 14 K N 5.224 125.625 120.400 0.002 0.000 2.413 14 K HA 0.703 5.023 4.320 -0.001 0.000 0.257 14 K C -1.722 174.872 176.600 -0.009 0.000 0.946 14 K CA -0.699 55.586 56.287 -0.005 0.000 0.823 14 K CB 2.049 34.547 32.500 -0.004 0.000 1.109 14 K HN 0.805 nan 8.250 nan 0.000 0.427 15 I N 2.306 122.865 120.570 -0.018 0.000 2.644 15 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 15 I C 0.261 176.353 176.117 -0.040 0.000 1.180 15 I CA 0.009 61.292 61.300 -0.028 0.000 1.040 15 I CB 1.841 39.821 38.000 -0.032 0.000 1.255 15 I HN 0.847 nan 8.210 nan 0.000 0.422 16 G N 4.616 113.388 108.800 -0.047 0.000 2.283 16 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.280 16 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.280 16 G C 1.048 175.924 174.900 -0.040 0.000 1.029 16 G CA 0.592 45.658 45.100 -0.056 0.000 0.840 16 G HN 2.143 nan 8.290 nan 0.000 0.505 17 G N -2.156 106.627 108.800 -0.028 0.000 2.162 17 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 17 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 17 G C 0.170 175.057 174.900 -0.020 0.000 0.976 17 G CA 1.150 46.237 45.100 -0.021 0.000 0.655 17 G HN 1.203 nan 8.290 nan 0.000 0.533 18 Q N -0.650 119.136 119.800 -0.023 0.000 2.342 18 Q HA 0.698 5.038 4.340 -0.001 0.000 0.267 18 Q C -0.049 175.941 176.000 -0.017 0.000 1.038 18 Q CA -0.853 54.938 55.803 -0.021 0.000 0.832 18 Q CB 2.030 30.751 28.738 -0.028 0.000 1.323 18 Q HN 0.301 nan 8.270 nan 0.000 0.448 19 L N 2.338 123.553 121.223 -0.013 0.000 2.292 19 L HA 0.479 4.819 4.340 -0.001 0.000 0.284 19 L C -0.122 176.742 176.870 -0.010 0.000 1.065 19 L CA -0.092 54.742 54.840 -0.009 0.000 0.806 19 L CB 0.578 42.634 42.059 -0.006 0.000 1.175 19 L HN 0.417 nan 8.230 nan 0.000 0.431 20 K N 2.285 122.680 120.400 -0.008 0.000 2.480 20 K HA 0.471 4.791 4.320 -0.001 0.000 0.258 20 K C -1.200 175.398 176.600 -0.004 0.000 0.990 20 K CA -1.033 55.249 56.287 -0.009 0.000 0.857 20 K CB 2.470 34.962 32.500 -0.013 0.000 1.384 20 K HN 0.373 nan 8.250 nan 0.000 0.446 21 E N 0.741 120.938 120.200 -0.004 0.000 2.231 21 E HA 0.582 4.932 4.350 -0.001 0.000 0.277 21 E C -1.012 175.586 176.600 -0.003 0.000 0.999 21 E CA -0.538 55.862 56.400 -0.001 0.000 0.827 21 E CB 1.963 31.663 29.700 0.000 0.000 1.101 21 E HN 0.657 nan 8.360 nan 0.000 0.393 22 A N 2.205 125.024 122.820 -0.001 0.000 2.587 22 A HA 0.529 4.849 4.320 -0.001 0.000 0.293 22 A C -1.530 176.052 177.584 -0.003 0.000 1.087 22 A CA -0.728 51.307 52.037 -0.003 0.000 0.692 22 A CB 1.257 20.255 19.000 -0.003 0.000 1.291 22 A HN 0.418 nan 8.150 nan 0.000 0.407 23 L N 1.367 122.586 121.223 -0.006 0.000 2.276 23 L HA 0.546 4.886 4.340 -0.001 0.000 0.286 23 L C -0.699 176.164 176.870 -0.011 0.000 1.061 23 L CA -0.235 54.600 54.840 -0.008 0.000 0.807 23 L CB 0.641 42.693 42.059 -0.011 0.000 1.177 23 L HN 0.573 nan 8.230 nan 0.000 0.429 24 L N 5.152 126.367 121.223 -0.013 0.000 2.385 24 L HA 0.255 4.594 4.340 -0.001 0.000 0.281 24 L C -0.399 176.458 176.870 -0.021 0.000 1.106 24 L CA 0.035 54.864 54.840 -0.017 0.000 0.856 24 L CB 0.187 42.234 42.059 -0.021 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 1.909 122.297 120.400 -0.019 0.000 2.408 25 D HA 0.094 4.734 4.640 -0.001 0.000 0.261 25 D C 1.215 177.503 176.300 -0.020 0.000 1.190 25 D CA -0.372 53.615 54.000 -0.021 0.000 0.910 25 D CB 1.282 42.071 40.800 -0.019 0.000 1.097 25 D HN 0.568 nan 8.370 nan 0.000 0.522 26 T N -0.519 114.022 114.554 -0.022 0.000 3.007 26 T HA -0.008 4.342 4.350 -0.001 0.000 0.270 26 T C 1.717 176.406 174.700 -0.017 0.000 1.107 26 T CA 0.779 62.869 62.100 -0.018 0.000 1.118 26 T CB 0.029 68.887 68.868 -0.016 0.000 0.889 26 T HN 0.281 nan 8.240 nan 0.000 0.506 27 G N 0.607 109.393 108.800 -0.023 0.000 2.985 27 G HA2 0.505 4.464 3.960 -0.001 0.000 0.209 27 G HA3 0.505 4.464 3.960 -0.001 0.000 0.209 27 G C 0.383 175.268 174.900 -0.024 0.000 1.165 27 G CA 0.023 45.108 45.100 -0.025 0.000 0.776 27 G HN 0.830 nan 8.290 nan 0.000 0.541 28 A N 0.226 123.034 122.820 -0.020 0.000 2.288 28 A HA 0.552 4.871 4.320 -0.001 0.000 0.320 28 A C 0.605 178.183 177.584 -0.010 0.000 1.217 28 A CA -0.504 51.522 52.037 -0.018 0.000 0.840 28 A CB 1.029 20.019 19.000 -0.017 0.000 1.179 28 A HN 0.025 nan 8.150 nan 0.000 0.504 29 D N 0.784 121.180 120.400 -0.007 0.000 2.144 29 D HA -0.038 4.602 4.640 -0.001 0.000 0.200 29 D C -0.068 176.237 176.300 0.007 0.000 0.978 29 D CA 1.574 55.576 54.000 0.002 0.000 0.833 29 D CB 0.247 41.050 40.800 0.006 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.658 119.747 120.400 0.008 0.000 2.350 30 D HA 0.267 4.906 4.640 -0.001 0.000 0.238 30 D C -0.387 175.920 176.300 0.012 0.000 0.989 30 D CA -0.305 53.705 54.000 0.016 0.000 0.921 30 D CB 1.734 42.547 40.800 0.022 0.000 1.297 30 D HN -0.267 nan 8.370 nan 0.000 0.490 31 T N 0.634 115.199 114.554 0.019 0.000 2.767 31 T HA 0.459 4.809 4.350 -0.001 0.000 0.288 31 T C -0.180 174.532 174.700 0.021 0.000 0.963 31 T CA -0.467 61.642 62.100 0.016 0.000 1.019 31 T CB 0.836 69.716 68.868 0.019 0.000 0.923 31 T HN 0.034 nan 8.240 nan 0.000 0.468 32 V N 5.462 125.383 119.914 0.012 0.000 2.525 32 V HA 0.524 4.644 4.120 -0.001 0.000 0.299 32 V C -0.682 175.414 176.094 0.004 0.000 1.034 32 V CA -0.945 61.363 62.300 0.013 0.000 0.863 32 V CB 1.676 33.503 31.823 0.008 0.000 0.999 32 V HN 0.710 nan 8.190 nan 0.000 0.423 33 I N 3.348 123.919 120.570 0.003 0.000 2.646 33 I HA 0.436 4.605 4.170 -0.001 0.000 0.299 33 I C 0.632 176.740 176.117 -0.015 0.000 1.036 33 I CA -0.700 60.594 61.300 -0.010 0.000 1.074 33 I CB 2.101 40.090 38.000 -0.019 0.000 1.258 33 I HN 0.900 nan 8.210 nan 0.000 0.430 34 E N 4.567 124.756 120.200 -0.019 0.000 2.447 34 E HA 0.008 4.357 4.350 -0.001 0.000 0.259 34 E C -0.543 176.038 176.600 -0.032 0.000 1.196 34 E CA -0.458 55.929 56.400 -0.022 0.000 0.995 34 E CB 0.610 30.298 29.700 -0.020 0.000 0.974 34 E HN 0.332 nan 8.360 nan 0.000 0.465 35 E N 1.273 121.453 120.200 -0.034 0.000 2.465 35 E HA 0.028 4.378 4.350 -0.001 0.000 0.260 35 E C 0.126 176.695 176.600 -0.051 0.000 0.980 35 E CA 0.756 57.129 56.400 -0.045 0.000 0.927 35 E CB 0.243 29.918 29.700 -0.041 0.000 0.934 35 E HN 0.510 nan 8.360 nan 0.000 0.459 36 M N -0.804 118.753 119.600 -0.071 0.000 2.732 36 M HA 0.373 4.852 4.480 -0.001 0.000 0.272 36 M C -0.989 175.240 176.300 -0.119 0.000 1.203 36 M CA -0.854 54.396 55.300 -0.084 0.000 0.841 36 M CB 1.589 34.136 32.600 -0.089 0.000 1.685 36 M HN -0.028 nan 8.290 nan 0.000 0.492 37 S N 1.710 117.344 115.700 -0.111 0.000 2.537 37 S HA 0.785 5.254 4.470 -0.001 0.000 0.275 37 S C -0.642 173.821 174.600 -0.228 0.000 1.272 37 S CA -0.641 57.480 58.200 -0.132 0.000 1.050 37 S CB 0.574 63.736 63.200 -0.064 0.000 0.961 37 S HN 0.494 nan 8.310 nan 0.000 0.496 38 L N 3.813 124.806 121.223 -0.384 0.000 2.371 38 L HA 0.579 4.918 4.340 -0.001 0.000 0.262 38 L C -2.196 174.541 176.870 -0.222 0.000 1.006 38 L CA -2.160 52.399 54.840 -0.468 0.000 0.818 38 L CB 2.217 43.690 42.059 -0.977 0.000 1.354 38 L HN 0.428 nan 8.230 nan 0.000 0.415 39 P HA 0.472 nan 4.420 nan 0.000 0.279 39 P C -0.073 177.343 177.300 0.192 0.000 1.252 39 P CA 0.161 63.301 63.100 0.067 0.000 0.811 39 P CB 1.527 33.248 31.700 0.036 0.000 1.035 40 G N 0.784 109.714 108.800 0.217 0.000 2.660 40 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.247 40 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.247 40 G C -0.705 174.362 174.900 0.278 0.000 1.328 40 G CA -0.854 44.377 45.100 0.218 0.000 0.884 40 G HN 0.691 nan 8.290 nan 0.000 0.531 41 R N -0.215 120.374 120.500 0.148 0.000 2.560 41 R HA 0.543 4.882 4.340 -0.001 0.000 0.270 41 R C 0.293 176.595 176.300 0.004 0.000 1.074 41 R CA 0.407 56.516 56.100 0.015 0.000 1.140 41 R CB 0.868 31.119 30.300 -0.082 0.000 1.073 41 R HN 0.779 nan 8.270 nan 0.000 0.527 42 W N 0.608 121.761 121.300 -0.245 0.000 3.047 42 W HA 0.528 5.188 4.660 0.001 0.000 0.341 42 W C -1.416 174.954 176.519 -0.248 0.000 1.225 42 W CA -1.025 56.050 57.345 -0.450 0.000 1.150 42 W CB 0.875 29.721 29.460 -1.023 0.000 1.470 42 W HN 0.486 nan 8.180 nan 0.000 0.578 43 K N 1.154 121.614 120.400 0.101 0.000 2.477 43 K HA 0.587 4.906 4.320 -0.001 0.000 0.255 43 K C -2.975 173.816 176.600 0.317 0.000 0.952 43 K CA -1.780 54.531 56.287 0.040 0.000 0.826 43 K CB 2.708 35.178 32.500 -0.050 0.000 1.331 43 K HN 0.036 nan 8.250 nan 0.000 0.437 44 P HA 0.201 nan 4.420 nan 0.000 0.278 44 P C -1.333 176.040 177.300 0.122 0.000 1.238 44 P CA -0.283 62.966 63.100 0.249 0.000 0.794 44 P CB 1.131 32.965 31.700 0.224 0.000 0.955 45 K N 1.831 122.291 120.400 0.101 0.000 2.532 45 K HA 0.531 4.851 4.320 -0.001 0.000 0.265 45 K C -0.955 175.694 176.600 0.082 0.000 0.948 45 K CA -0.752 55.582 56.287 0.078 0.000 0.842 45 K CB 1.744 34.290 32.500 0.077 0.000 1.392 45 K HN 0.398 nan 8.250 nan 0.000 0.436 46 M N 5.091 124.745 119.600 0.091 0.000 2.294 46 M HA 0.445 4.924 4.480 -0.001 0.000 0.335 46 M C -0.309 176.140 176.300 0.248 0.000 1.079 46 M CA -0.919 54.471 55.300 0.149 0.000 0.982 46 M CB 1.114 33.760 32.600 0.076 0.000 1.651 46 M HN 0.563 nan 8.290 nan 0.000 0.437 47 I N -0.670 120.061 120.570 0.268 0.000 2.785 47 I HA 1.038 5.208 4.170 -0.001 0.000 0.302 47 I C -0.294 175.847 176.117 0.039 0.000 1.069 47 I CA -0.692 60.718 61.300 0.182 0.000 1.045 47 I CB 2.360 40.402 38.000 0.071 0.000 1.236 47 I HN 0.659 nan 8.210 nan 0.000 0.429 48 G N 1.621 110.238 108.800 -0.306 0.000 2.630 48 G HA2 0.867 4.826 3.960 -0.001 0.000 0.296 48 G HA3 0.867 4.826 3.960 -0.001 0.000 0.296 48 G C -0.760 173.884 174.900 -0.427 0.000 1.285 48 G CA -0.522 44.067 45.100 -0.852 0.000 0.958 48 G HN 1.169 nan 8.290 nan 0.000 0.479 49 G N -1.811 106.744 108.800 -0.408 0.000 2.529 49 G HA2 0.358 4.317 3.960 -0.001 0.000 0.238 49 G HA3 0.358 4.317 3.960 -0.001 0.000 0.238 49 G C 0.368 175.154 174.900 -0.189 0.000 1.207 49 G CA 0.520 45.482 45.100 -0.230 0.000 0.928 49 G HN 0.935 nan 8.290 nan 0.000 0.495 50 V N 1.386 121.230 119.914 -0.116 0.000 2.759 50 V HA 0.100 4.220 4.120 -0.001 0.000 0.256 50 V C 2.446 178.497 176.094 -0.072 0.000 1.080 50 V CA 2.645 64.895 62.300 -0.083 0.000 1.101 50 V CB 0.013 31.802 31.823 -0.056 0.000 0.698 50 V HN 0.921 nan 8.190 nan 0.000 0.477 51 G N -1.587 107.167 108.800 -0.077 0.000 3.189 51 G HA2 0.485 4.445 3.960 -0.001 0.000 0.225 51 G HA3 0.485 4.445 3.960 -0.001 0.000 0.225 51 G C 0.715 175.594 174.900 -0.034 0.000 1.159 51 G CA 0.675 45.748 45.100 -0.043 0.000 0.763 51 G HN 0.882 nan 8.290 nan 0.000 0.549 52 G N -0.458 108.291 108.800 -0.085 0.000 2.451 52 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.208 52 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.208 52 G C -0.674 174.103 174.900 -0.205 0.000 1.248 52 G CA -0.776 44.296 45.100 -0.046 0.000 0.989 52 G HN 0.299 nan 8.290 nan 0.000 0.559 53 F N 0.879 120.831 119.950 0.003 0.000 2.507 53 F HA 0.802 5.329 4.527 -0.001 0.000 0.327 53 F C 1.005 176.807 175.800 0.003 0.000 1.068 53 F CA -0.317 57.685 58.000 0.004 0.000 0.965 53 F CB 1.828 40.831 39.000 0.005 0.000 1.192 53 F HN 0.667 nan 8.300 nan 0.000 0.476 54 I N -0.381 120.297 120.570 0.181 0.000 2.785 54 I HA 0.677 4.847 4.170 -0.001 0.000 0.302 54 I C -1.121 175.064 176.117 0.113 0.000 1.069 54 I CA -1.327 60.039 61.300 0.110 0.000 1.045 54 I CB 2.137 40.167 38.000 0.051 0.000 1.236 54 I HN 0.404 nan 8.210 nan 0.000 0.429 55 K N 4.322 124.766 120.400 0.073 0.000 2.201 55 K HA 0.667 4.987 4.320 -0.001 0.000 0.278 55 K C -0.881 175.737 176.600 0.031 0.000 1.027 55 K CA -0.378 55.943 56.287 0.057 0.000 0.909 55 K CB 1.322 33.847 32.500 0.042 0.000 1.062 55 K HN 0.703 nan 8.250 nan 0.000 0.465 56 V N 0.642 120.575 119.914 0.032 0.000 3.141 56 V HA 0.666 4.786 4.120 -0.001 0.000 0.312 56 V C -0.865 175.219 176.094 -0.016 0.000 1.157 56 V CA -1.213 61.090 62.300 0.005 0.000 1.041 56 V CB 1.879 33.720 31.823 0.030 0.000 1.071 56 V HN 0.756 nan 8.190 nan 0.000 0.441 57 R N 1.448 121.900 120.500 -0.079 0.000 2.294 57 R HA 0.479 4.818 4.340 -0.001 0.000 0.319 57 R C -0.674 175.613 176.300 -0.022 0.000 0.984 57 R CA -0.439 55.567 56.100 -0.157 0.000 0.861 57 R CB 1.754 31.709 30.300 -0.576 0.000 1.104 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 3.531 123.341 119.800 0.018 0.000 2.331 58 Q HA 0.203 4.542 4.340 -0.001 0.000 0.257 58 Q C -1.470 174.513 176.000 -0.027 0.000 0.957 58 Q CA -0.455 55.379 55.803 0.052 0.000 0.923 58 Q CB 0.724 29.503 28.738 0.068 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.443 59 Y N 2.461 122.833 120.300 0.121 0.000 2.331 59 Y HA 0.316 4.866 4.550 -0.001 0.000 0.338 59 Y C -0.160 175.786 175.900 0.077 0.000 0.992 59 Y CA -0.767 57.404 58.100 0.118 0.000 1.121 59 Y CB 1.433 39.947 38.460 0.090 0.000 1.184 59 Y HN 0.589 nan 8.280 nan 0.000 0.469 60 D N 2.271 122.789 120.400 0.197 0.000 2.332 60 D HA 0.174 4.814 4.640 -0.001 0.000 0.252 60 D C -0.255 176.114 176.300 0.115 0.000 1.050 60 D CA -0.233 53.842 54.000 0.125 0.000 0.970 60 D CB 1.032 41.880 40.800 0.080 0.000 1.141 60 D HN 0.472 nan 8.370 nan 0.000 0.485 61 Q N 0.065 119.914 119.800 0.080 0.000 2.463 61 Q HA -0.165 4.175 4.340 -0.001 0.000 0.299 61 Q C -0.654 175.383 176.000 0.061 0.000 1.353 61 Q CA 0.636 56.477 55.803 0.062 0.000 0.828 61 Q CB -1.109 27.662 28.738 0.055 0.000 1.157 61 Q HN 0.398 nan 8.270 nan 0.000 0.436 62 I N 1.145 121.751 120.570 0.060 0.000 2.359 62 I HA 0.367 4.537 4.170 -0.001 0.000 0.294 62 I C 1.124 177.256 176.117 0.025 0.000 0.987 62 I CA -0.831 60.492 61.300 0.039 0.000 1.225 62 I CB 1.144 39.164 38.000 0.034 0.000 1.366 62 I HN 0.116 nan 8.210 nan 0.000 0.466 63 I N 6.853 127.433 120.570 0.015 0.000 2.428 63 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 63 I C 0.074 176.195 176.117 0.007 0.000 1.019 63 I CA -0.171 61.137 61.300 0.013 0.000 1.351 63 I CB 1.505 39.512 38.000 0.011 0.000 1.412 63 I HN 0.438 nan 8.210 nan 0.000 0.513 64 I N 5.405 125.982 120.570 0.012 0.000 2.769 64 I HA 0.362 4.531 4.170 -0.001 0.000 0.298 64 I C -0.950 175.179 176.117 0.019 0.000 1.128 64 I CA -0.499 60.807 61.300 0.010 0.000 1.031 64 I CB 2.368 40.375 38.000 0.011 0.000 1.235 64 I HN 0.630 nan 8.210 nan 0.000 0.423 65 E N 7.196 127.407 120.200 0.018 0.000 2.145 65 E HA 0.496 4.846 4.350 -0.001 0.000 0.270 65 E C -1.529 175.093 176.600 0.038 0.000 0.906 65 E CA -0.644 55.774 56.400 0.029 0.000 0.761 65 E CB 1.452 31.161 29.700 0.015 0.000 1.116 65 E HN 0.488 nan 8.360 nan 0.000 0.408 66 I N 3.899 124.507 120.570 0.065 0.000 2.390 66 I HA 0.310 4.480 4.170 -0.001 0.000 0.283 66 I C 0.388 176.566 176.117 0.101 0.000 1.016 66 I CA -0.367 60.969 61.300 0.060 0.000 1.151 66 I CB 1.683 39.709 38.000 0.042 0.000 1.293 66 I HN 0.794 nan 8.210 nan 0.000 0.458 67 A N 4.803 127.669 122.820 0.077 0.000 2.783 67 A HA -0.110 4.210 4.320 -0.001 0.000 0.292 67 A C 1.506 179.179 177.584 0.149 0.000 1.495 67 A CA 1.092 53.190 52.037 0.101 0.000 0.787 67 A CB -1.833 17.228 19.000 0.101 0.000 1.017 67 A HN 1.794 nan 8.150 nan 0.000 0.516 68 G N -2.657 106.189 108.800 0.078 0.000 2.194 68 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.236 68 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.236 68 G C -0.095 174.736 174.900 -0.116 0.000 0.987 68 G CA 0.499 45.588 45.100 -0.019 0.000 0.635 68 G HN 1.518 nan 8.290 nan 0.000 0.520 69 H N 1.027 120.098 119.070 0.001 0.000 2.511 69 H HA 0.389 4.945 4.556 -0.001 0.000 0.328 69 H C 0.065 175.394 175.328 0.002 0.000 1.044 69 H CA -0.439 55.610 56.048 0.002 0.000 1.212 69 H CB 1.192 30.955 29.762 0.002 0.000 1.428 69 H HN 0.191 nan 8.280 nan 0.000 0.483 70 K N 1.649 122.097 120.400 0.081 0.000 2.118 70 K HA 0.671 4.991 4.320 -0.001 0.000 0.264 70 K C -0.476 176.158 176.600 0.058 0.000 1.000 70 K CA -0.541 55.778 56.287 0.052 0.000 0.929 70 K CB 1.580 34.094 32.500 0.023 0.000 1.021 70 K HN 0.655 nan 8.250 nan 0.000 0.463 71 A N 2.343 125.189 122.820 0.042 0.000 2.606 71 A HA 0.658 4.978 4.320 -0.001 0.000 0.293 71 A C -1.702 175.898 177.584 0.028 0.000 1.082 71 A CA -0.729 51.330 52.037 0.036 0.000 0.685 71 A CB 1.183 20.204 19.000 0.035 0.000 1.284 71 A HN 0.731 nan 8.150 nan 0.000 0.408 72 I N 0.181 120.767 120.570 0.027 0.000 2.608 72 I HA 0.791 4.961 4.170 -0.001 0.000 0.295 72 I C 0.154 176.289 176.117 0.030 0.000 1.049 72 I CA 0.240 61.557 61.300 0.027 0.000 1.063 72 I CB 2.212 40.228 38.000 0.026 0.000 1.248 72 I HN 1.316 nan 8.210 nan 0.000 0.424 73 G N 3.377 112.198 108.800 0.035 0.000 2.340 73 G HA2 0.225 4.185 3.960 -0.001 0.000 0.299 73 G HA3 0.225 4.185 3.960 -0.001 0.000 0.299 73 G C -1.376 173.556 174.900 0.053 0.000 1.291 73 G CA -0.609 44.515 45.100 0.039 0.000 0.841 73 G HN 0.463 nan 8.290 nan 0.000 0.500 74 T N 0.251 114.839 114.554 0.057 0.000 2.884 74 T HA 0.515 4.865 4.350 -0.001 0.000 0.298 74 T C -0.104 174.643 174.700 0.078 0.000 0.998 74 T CA 0.032 62.179 62.100 0.078 0.000 1.124 74 T CB 1.283 70.192 68.868 0.069 0.000 0.931 74 T HN 0.611 nan 8.240 nan 0.000 0.531 75 V N 4.913 124.894 119.914 0.111 0.000 2.588 75 V HA 0.450 4.570 4.120 -0.001 0.000 0.304 75 V C -0.238 175.946 176.094 0.150 0.000 1.042 75 V CA -0.897 61.462 62.300 0.099 0.000 0.877 75 V CB 1.664 33.525 31.823 0.063 0.000 0.996 75 V HN 0.704 nan 8.190 nan 0.000 0.425 76 L N 4.827 126.113 121.223 0.104 0.000 2.309 76 L HA 0.715 5.055 4.340 -0.001 0.000 0.282 76 L C -0.699 176.222 176.870 0.085 0.000 1.036 76 L CA -0.814 54.090 54.840 0.107 0.000 0.806 76 L CB 1.872 43.972 42.059 0.068 0.000 1.220 76 L HN 0.336 nan 8.230 nan 0.000 0.429 77 V N 1.920 121.891 119.914 0.094 0.000 2.487 77 V HA 0.935 5.055 4.120 -0.001 0.000 0.298 77 V C 0.312 176.406 176.094 0.000 0.000 1.028 77 V CA -0.211 62.116 62.300 0.044 0.000 0.860 77 V CB 1.301 33.162 31.823 0.064 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 5.256 114.049 108.800 -0.012 0.000 2.341 78 G HA2 0.422 4.381 3.960 -0.001 0.000 0.299 78 G HA3 0.422 4.381 3.960 -0.001 0.000 0.299 78 G C -3.153 171.738 174.900 -0.015 0.000 1.274 78 G CA -0.443 44.645 45.100 -0.021 0.000 0.853 78 G HN 0.386 nan 8.290 nan 0.000 0.493 79 P HA 0.211 nan 4.420 nan 0.000 0.218 79 P C 0.151 177.448 177.300 -0.006 0.000 1.793 79 P CA 0.182 63.277 63.100 -0.009 0.000 0.941 79 P CB 0.026 31.723 31.700 -0.005 0.000 1.919 80 T N 1.818 116.368 114.554 -0.007 0.000 2.884 80 T HA 0.233 4.583 4.350 -0.001 0.000 0.298 80 T C -1.229 173.465 174.700 -0.010 0.000 0.998 80 T CA -1.448 60.646 62.100 -0.009 0.000 1.124 80 T CB 0.466 69.328 68.868 -0.009 0.000 0.931 80 T HN 0.030 nan 8.240 nan 0.000 0.531 81 P HA 0.108 nan 4.420 nan 0.000 0.223 81 P C -0.488 176.806 177.300 -0.010 0.000 1.151 81 P CA 0.428 63.522 63.100 -0.010 0.000 0.787 81 P CB 0.258 31.951 31.700 -0.011 0.000 0.788 82 V N 0.051 119.958 119.914 -0.011 0.000 2.760 82 V HA 0.241 4.360 4.120 -0.001 0.000 0.309 82 V C -0.429 175.659 176.094 -0.010 0.000 1.077 82 V CA -1.109 61.185 62.300 -0.010 0.000 0.910 82 V CB 2.095 33.912 31.823 -0.011 0.000 1.008 82 V HN -0.132 nan 8.190 nan 0.000 0.424 83 N N 4.770 123.464 118.700 -0.009 0.000 2.497 83 N HA 0.430 5.169 4.740 -0.001 0.000 0.268 83 N C -0.454 175.051 175.510 -0.008 0.000 1.171 83 N CA 0.028 53.073 53.050 -0.009 0.000 0.948 83 N CB 1.172 39.653 38.487 -0.009 0.000 1.069 83 N HN 0.794 nan 8.380 nan 0.000 0.460 84 I N -1.010 119.556 120.570 -0.007 0.000 2.498 84 I HA 0.485 4.654 4.170 -0.001 0.000 0.290 84 I C -0.879 175.235 176.117 -0.004 0.000 1.032 84 I CA -0.952 60.343 61.300 -0.008 0.000 1.073 84 I CB 1.710 39.703 38.000 -0.011 0.000 1.251 84 I HN 0.060 nan 8.210 nan 0.000 0.426 85 I N 5.592 126.159 120.570 -0.005 0.000 2.307 85 I HA 0.468 4.637 4.170 -0.001 0.000 0.289 85 I C 0.922 177.036 176.117 -0.005 0.000 1.021 85 I CA 0.039 61.337 61.300 -0.003 0.000 1.224 85 I CB 0.505 38.503 38.000 -0.004 0.000 1.376 85 I HN 0.880 nan 8.210 nan 0.000 0.470 86 G N 5.660 114.459 108.800 -0.002 0.000 2.557 86 G HA2 0.389 4.348 3.960 -0.001 0.000 0.302 86 G HA3 0.389 4.348 3.960 -0.001 0.000 0.302 86 G C 0.859 175.758 174.900 -0.002 0.000 1.311 86 G CA -0.534 44.564 45.100 -0.003 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.135 120.634 120.500 -0.002 0.000 2.152 87 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 87 R C 2.355 178.657 176.300 0.003 0.000 1.117 87 R CA 1.353 57.452 56.100 -0.001 0.000 0.981 87 R CB -0.148 30.152 30.300 -0.000 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.190 119.895 118.700 0.008 0.000 2.272 88 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 88 N C 1.455 176.972 175.510 0.012 0.000 1.014 88 N CA 1.427 54.484 53.050 0.013 0.000 0.870 88 N CB -0.169 38.329 38.487 0.019 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.360 120.869 121.223 0.009 0.000 2.537 89 L HA 0.241 4.581 4.340 -0.001 0.000 0.224 89 L C 2.352 179.222 176.870 -0.001 0.000 1.065 89 L CA -0.060 54.785 54.840 0.009 0.000 0.860 89 L CB -0.064 42.002 42.059 0.012 0.000 1.086 89 L HN -0.034 nan 8.230 nan 0.000 0.482 90 L N 0.228 121.447 121.223 -0.007 0.000 2.083 90 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 90 L C 2.837 179.695 176.870 -0.021 0.000 1.083 90 L CA 1.970 56.798 54.840 -0.019 0.000 0.752 90 L CB -1.014 41.033 42.059 -0.020 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.453 111.095 114.554 -0.010 0.000 2.759 91 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 91 T C 1.828 176.523 174.700 -0.007 0.000 1.042 91 T CA 0.917 63.012 62.100 -0.008 0.000 1.140 91 T CB -0.239 68.628 68.868 -0.002 0.000 0.864 91 T HN 0.255 nan 8.240 nan 0.000 0.455 92 Q N 1.288 121.087 119.800 -0.000 0.000 2.230 92 Q HA 0.148 4.488 4.340 -0.001 0.000 0.202 92 Q C 2.415 178.421 176.000 0.010 0.000 0.963 92 Q CA 1.021 56.829 55.803 0.009 0.000 0.866 92 Q CB -0.408 28.340 28.738 0.017 0.000 0.931 92 Q HN 0.906 nan 8.270 nan 0.000 0.452 93 I N -3.908 116.655 120.570 -0.012 0.000 3.812 93 I HA 0.355 4.525 4.170 -0.001 0.000 0.320 93 I C 0.781 176.843 176.117 -0.092 0.000 1.276 93 I CA 0.592 61.865 61.300 -0.045 0.000 1.164 93 I CB -0.136 37.808 38.000 -0.094 0.000 1.009 93 I HN 0.119 nan 8.210 nan 0.000 0.431 94 G N 1.732 110.502 108.800 -0.051 0.000 2.160 94 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 94 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 94 G C 0.323 175.185 174.900 -0.062 0.000 1.022 94 G CA 0.012 45.084 45.100 -0.047 0.000 0.741 94 G HN 0.942 nan 8.290 nan 0.000 0.508 95 A N 0.201 122.981 122.820 -0.066 0.000 2.401 95 A HA 0.817 5.137 4.320 -0.001 0.000 0.259 95 A C 0.790 178.353 177.584 -0.036 0.000 1.103 95 A CA 1.084 53.084 52.037 -0.061 0.000 0.789 95 A CB 0.512 19.476 19.000 -0.060 0.000 1.035 95 A HN 1.867 nan 8.150 nan 0.000 0.491 96 T N -0.104 114.432 114.554 -0.029 0.000 2.906 96 T HA 0.591 4.941 4.350 -0.001 0.000 0.295 96 T C -0.799 173.900 174.700 -0.002 0.000 1.075 96 T CA -0.716 61.375 62.100 -0.015 0.000 1.005 96 T CB 1.117 69.974 68.868 -0.019 0.000 1.136 96 T HN 0.622 nan 8.240 nan 0.000 0.498 97 L N 2.098 123.334 121.223 0.022 0.000 2.275 97 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 97 L C -1.010 175.914 176.870 0.090 0.000 1.046 97 L CA -0.241 54.638 54.840 0.065 0.000 0.805 97 L CB 0.706 42.820 42.059 0.091 0.000 1.193 97 L HN 0.818 nan 8.230 nan 0.000 0.426 98 N N 4.984 123.748 118.700 0.108 0.000 2.296 98 N HA 0.761 5.501 4.740 -0.001 0.000 0.294 98 N C -1.307 174.317 175.510 0.190 0.000 1.033 98 N CA -0.378 52.706 53.050 0.055 0.000 0.839 98 N CB 1.548 40.037 38.487 0.004 0.000 1.395 98 N HN 0.454 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574