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 3kdb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.882 120.697 119.800 0.024 0.000 2.325 2 Q HA 0.654 4.992 4.340 -0.003 0.000 0.262 2 Q C -1.105 174.915 176.000 0.033 0.000 0.968 2 Q CA -0.602 55.217 55.803 0.026 0.000 0.877 2 Q CB 0.859 29.617 28.738 0.035 0.000 1.253 2 Q HN 0.384 nan 8.270 nan 0.000 0.448 3 I N 4.163 124.748 120.570 0.024 0.000 2.355 3 I HA 0.266 4.435 4.170 -0.003 0.000 0.288 3 I C 0.421 176.555 176.117 0.028 0.000 0.999 3 I CA -0.663 60.654 61.300 0.028 0.000 1.163 3 I CB 1.765 39.771 38.000 0.010 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.458 118.049 114.554 0.062 0.000 2.788 4 T HA 0.491 4.839 4.350 -0.003 0.000 0.280 4 T C 0.463 175.147 174.700 -0.026 0.000 0.984 4 T CA -0.587 61.543 62.100 0.050 0.000 0.972 4 T CB 1.353 70.368 68.868 0.245 0.000 1.039 4 T HN 0.480 nan 8.240 nan 0.000 0.530 5 L N -0.357 120.731 121.223 -0.224 0.000 3.014 5 L HA 0.325 4.663 4.340 -0.003 0.000 0.263 5 L C 1.091 177.796 176.870 -0.274 0.000 1.207 5 L CA -0.554 54.143 54.840 -0.238 0.000 1.017 5 L CB -0.138 41.758 42.059 -0.272 0.000 1.360 5 L HN 0.760 nan 8.230 nan 0.000 0.560 6 W N 1.666 122.961 121.300 -0.009 0.000 2.374 6 W HA -0.099 4.559 4.660 -0.002 0.000 0.288 6 W C 1.329 177.842 176.519 -0.010 0.000 1.218 6 W CA 0.457 57.797 57.345 -0.010 0.000 1.245 6 W CB -0.042 29.414 29.460 -0.007 0.000 1.126 6 W HN 0.100 nan 8.180 nan 0.000 0.545 7 K N 0.071 120.573 120.400 0.169 0.000 2.313 7 K HA 0.562 4.880 4.320 -0.003 0.000 0.235 7 K C -0.190 176.432 176.600 0.036 0.000 1.035 7 K CA -1.078 55.264 56.287 0.090 0.000 0.868 7 K CB 0.901 33.453 32.500 0.087 0.000 1.232 7 K HN -0.260 nan 8.250 nan 0.000 0.459 8 R N 1.263 121.776 120.500 0.020 0.000 2.538 8 R HA 0.048 4.386 4.340 -0.003 0.000 0.282 8 R C -1.898 174.405 176.300 0.005 0.000 1.009 8 R CA -1.145 54.957 56.100 0.002 0.000 1.063 8 R CB -0.139 30.161 30.300 0.001 0.000 0.945 8 R HN 0.473 nan 8.270 nan 0.000 0.414 9 P HA 0.051 nan 4.420 nan 0.000 0.237 9 P C -0.678 176.621 177.300 -0.002 0.000 1.788 9 P CA 0.210 63.308 63.100 -0.004 0.000 1.061 9 P CB 0.061 31.752 31.700 -0.016 0.000 1.967 10 L N 2.559 123.784 121.223 0.004 0.000 2.305 10 L HA 0.434 4.772 4.340 -0.003 0.000 0.281 10 L C 0.935 177.809 176.870 0.006 0.000 1.085 10 L CA -0.687 54.155 54.840 0.003 0.000 0.813 10 L CB 1.340 43.402 42.059 0.005 0.000 1.157 10 L HN 0.097 nan 8.230 nan 0.000 0.436 11 V N -0.592 119.324 119.914 0.005 0.000 3.141 11 V HA 0.619 4.737 4.120 -0.003 0.000 0.312 11 V C -0.133 175.966 176.094 0.009 0.000 1.157 11 V CA -0.680 61.625 62.300 0.009 0.000 1.041 11 V CB 1.941 33.768 31.823 0.007 0.000 1.071 11 V HN 0.625 nan 8.190 nan 0.000 0.441 12 T N 3.861 118.424 114.554 0.014 0.000 2.806 12 T HA 0.682 5.030 4.350 -0.003 0.000 0.290 12 T C 0.016 174.725 174.700 0.015 0.000 0.966 12 T CA 0.010 62.117 62.100 0.012 0.000 1.060 12 T CB 0.670 69.546 68.868 0.013 0.000 0.927 12 T HN 0.933 nan 8.240 nan 0.000 0.485 13 I N -0.238 120.337 120.570 0.009 0.000 2.910 13 I HA 0.776 4.944 4.170 -0.003 0.000 0.310 13 I C -0.587 175.533 176.117 0.005 0.000 1.043 13 I CA -1.262 60.044 61.300 0.010 0.000 1.053 13 I CB 2.068 40.071 38.000 0.005 0.000 1.242 13 I HN 0.374 nan 8.210 nan 0.000 0.452 14 K N 4.651 125.054 120.400 0.006 0.000 2.413 14 K HA 0.691 5.010 4.320 -0.003 0.000 0.257 14 K C -1.790 174.807 176.600 -0.006 0.000 0.946 14 K CA -0.678 55.608 56.287 -0.001 0.000 0.823 14 K CB 2.124 34.624 32.500 0.001 0.000 1.109 14 K HN 0.811 nan 8.250 nan 0.000 0.427 15 I N 2.686 123.247 120.570 -0.015 0.000 2.610 15 I HA 0.360 4.529 4.170 -0.003 0.000 0.289 15 I C 0.140 176.237 176.117 -0.034 0.000 1.163 15 I CA 0.063 61.348 61.300 -0.025 0.000 1.044 15 I CB 1.767 39.748 38.000 -0.032 0.000 1.251 15 I HN 0.852 nan 8.210 nan 0.000 0.424 16 G N 4.828 113.607 108.800 -0.036 0.000 2.323 16 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.292 16 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.292 16 G C 1.033 175.918 174.900 -0.026 0.000 1.040 16 G CA 0.487 45.565 45.100 -0.037 0.000 0.942 16 G HN 2.125 nan 8.290 nan 0.000 0.506 17 G N -2.141 106.648 108.800 -0.019 0.000 2.175 17 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.265 17 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.265 17 G C 0.256 175.148 174.900 -0.013 0.000 0.979 17 G CA 1.282 46.374 45.100 -0.014 0.000 0.663 17 G HN 1.181 nan 8.290 nan 0.000 0.533 18 Q N -0.682 119.108 119.800 -0.016 0.000 2.342 18 Q HA 0.656 4.995 4.340 -0.003 0.000 0.267 18 Q C -0.287 175.706 176.000 -0.013 0.000 1.038 18 Q CA -0.986 54.808 55.803 -0.015 0.000 0.832 18 Q CB 1.955 30.681 28.738 -0.020 0.000 1.323 18 Q HN 0.141 nan 8.270 nan 0.000 0.448 19 L N 2.131 123.349 121.223 -0.009 0.000 2.331 19 L HA 0.366 4.704 4.340 -0.003 0.000 0.278 19 L C 0.068 176.934 176.870 -0.008 0.000 1.106 19 L CA 0.556 55.393 54.840 -0.006 0.000 0.824 19 L CB 0.367 42.424 42.059 -0.003 0.000 1.142 19 L HN 0.463 nan 8.230 nan 0.000 0.443 20 K N 1.683 122.079 120.400 -0.007 0.000 2.512 20 K HA 0.443 4.761 4.320 -0.003 0.000 0.263 20 K C -1.097 175.500 176.600 -0.004 0.000 0.966 20 K CA -0.854 55.428 56.287 -0.008 0.000 0.851 20 K CB 2.373 34.865 32.500 -0.013 0.000 1.395 20 K HN 0.494 nan 8.250 nan 0.000 0.440 21 E N 0.957 121.155 120.200 -0.005 0.000 2.249 21 E HA 0.598 4.946 4.350 -0.003 0.000 0.280 21 E C -1.467 175.130 176.600 -0.005 0.000 1.016 21 E CA -0.569 55.830 56.400 -0.002 0.000 0.830 21 E CB 1.261 30.959 29.700 -0.002 0.000 1.081 21 E HN 0.606 nan 8.360 nan 0.000 0.395 22 A N 3.783 126.601 122.820 -0.003 0.000 2.587 22 A HA 0.525 4.843 4.320 -0.003 0.000 0.293 22 A C -1.825 175.755 177.584 -0.006 0.000 1.087 22 A CA -0.790 51.244 52.037 -0.006 0.000 0.692 22 A CB 1.342 20.338 19.000 -0.006 0.000 1.291 22 A HN 0.568 nan 8.150 nan 0.000 0.407 23 L N 1.214 122.432 121.223 -0.009 0.000 2.275 23 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 23 L C -0.720 176.142 176.870 -0.013 0.000 1.046 23 L CA -0.302 54.531 54.840 -0.011 0.000 0.805 23 L CB 0.838 42.889 42.059 -0.014 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 4.953 126.167 121.223 -0.015 0.000 2.456 24 L HA 0.237 4.575 4.340 -0.003 0.000 0.277 24 L C -0.430 176.427 176.870 -0.021 0.000 1.124 24 L CA 0.060 54.889 54.840 -0.019 0.000 0.880 24 L CB 0.170 42.215 42.059 -0.023 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 2.067 122.455 120.400 -0.020 0.000 2.420 25 D HA 0.097 4.735 4.640 -0.003 0.000 0.255 25 D C 1.153 177.442 176.300 -0.020 0.000 1.185 25 D CA -0.414 53.573 54.000 -0.022 0.000 0.904 25 D CB 1.370 42.158 40.800 -0.021 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.353 114.189 114.554 -0.021 0.000 3.072 26 T HA 0.039 4.387 4.350 -0.003 0.000 0.266 26 T C 1.654 176.345 174.700 -0.016 0.000 1.127 26 T CA 0.660 62.750 62.100 -0.016 0.000 1.107 26 T CB 0.104 68.964 68.868 -0.013 0.000 0.910 26 T HN 0.286 nan 8.240 nan 0.000 0.513 27 G N 0.535 109.321 108.800 -0.022 0.000 2.985 27 G HA2 0.503 4.461 3.960 -0.003 0.000 0.209 27 G HA3 0.503 4.461 3.960 -0.003 0.000 0.209 27 G C 0.452 175.338 174.900 -0.023 0.000 1.165 27 G CA 0.018 45.104 45.100 -0.024 0.000 0.776 27 G HN 0.798 nan 8.290 nan 0.000 0.541 28 A N 0.489 123.298 122.820 -0.019 0.000 2.260 28 A HA 0.533 4.851 4.320 -0.003 0.000 0.314 28 A C 0.631 178.211 177.584 -0.007 0.000 1.257 28 A CA -0.465 51.563 52.037 -0.016 0.000 0.871 28 A CB 0.845 19.837 19.000 -0.015 0.000 1.166 28 A HN 0.033 nan 8.150 nan 0.000 0.522 29 D N 0.912 121.310 120.400 -0.002 0.000 2.144 29 D HA -0.035 4.603 4.640 -0.003 0.000 0.200 29 D C 0.066 176.373 176.300 0.010 0.000 0.978 29 D CA 1.628 55.632 54.000 0.006 0.000 0.833 29 D CB 0.255 41.062 40.800 0.012 0.000 0.961 29 D HN 0.628 nan 8.370 nan 0.000 0.470 30 D N -1.130 119.277 120.400 0.012 0.000 2.533 30 D HA 0.292 4.931 4.640 -0.003 0.000 0.247 30 D C -0.445 175.864 176.300 0.015 0.000 1.056 30 D CA -0.408 53.603 54.000 0.019 0.000 1.054 30 D CB 1.432 42.249 40.800 0.028 0.000 1.400 30 D HN -0.287 nan 8.370 nan 0.000 0.533 31 T N 0.473 115.039 114.554 0.021 0.000 2.795 31 T HA 0.524 4.872 4.350 -0.003 0.000 0.282 31 T C -0.302 174.410 174.700 0.020 0.000 0.980 31 T CA -0.483 61.627 62.100 0.016 0.000 1.012 31 T CB 1.027 69.906 68.868 0.019 0.000 0.936 31 T HN 0.052 nan 8.240 nan 0.000 0.457 32 V N 5.107 125.028 119.914 0.010 0.000 2.638 32 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 32 V C -0.709 175.385 176.094 -0.001 0.000 1.052 32 V CA -0.948 61.357 62.300 0.009 0.000 0.885 32 V CB 1.826 33.651 31.823 0.004 0.000 0.999 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 2.342 122.910 120.570 -0.004 0.000 2.646 33 I HA 0.502 4.671 4.170 -0.003 0.000 0.299 33 I C 0.414 176.518 176.117 -0.023 0.000 1.036 33 I CA -0.819 60.471 61.300 -0.016 0.000 1.074 33 I CB 2.182 40.167 38.000 -0.025 0.000 1.258 33 I HN 0.696 nan 8.210 nan 0.000 0.430 34 E N 1.682 121.867 120.200 -0.026 0.000 2.422 34 E HA 0.001 4.349 4.350 -0.003 0.000 0.260 34 E C -0.199 176.377 176.600 -0.040 0.000 1.108 34 E CA -0.275 56.108 56.400 -0.029 0.000 0.943 34 E CB 0.439 30.123 29.700 -0.026 0.000 0.961 34 E HN 0.348 nan 8.360 nan 0.000 0.443 35 E N 2.079 122.253 120.200 -0.042 0.000 2.900 35 E HA -0.082 4.266 4.350 -0.003 0.000 0.259 35 E C -0.734 175.832 176.600 -0.057 0.000 0.918 35 E CA 1.008 57.376 56.400 -0.053 0.000 0.960 35 E CB -0.058 29.614 29.700 -0.046 0.000 0.908 35 E HN 0.450 nan 8.360 nan 0.000 0.511 36 M N 1.002 120.556 119.600 -0.077 0.000 2.895 36 M HA 0.427 4.905 4.480 -0.003 0.000 0.271 36 M C -1.171 175.057 176.300 -0.121 0.000 1.174 36 M CA -0.854 54.395 55.300 -0.086 0.000 0.816 36 M CB 1.529 34.076 32.600 -0.089 0.000 1.647 36 M HN 0.069 nan 8.290 nan 0.000 0.506 37 S N 1.707 117.339 115.700 -0.113 0.000 2.438 37 S HA 0.749 5.217 4.470 -0.003 0.000 0.293 37 S C -0.738 173.742 174.600 -0.201 0.000 1.141 37 S CA -0.701 57.423 58.200 -0.126 0.000 1.080 37 S CB 0.372 63.535 63.200 -0.062 0.000 0.978 37 S HN 0.472 nan 8.310 nan 0.000 0.479 38 L N 4.912 125.923 121.223 -0.354 0.000 2.333 38 L HA 0.603 4.941 4.340 -0.003 0.000 0.269 38 L C -2.103 174.635 176.870 -0.221 0.000 1.010 38 L CA -2.342 52.224 54.840 -0.457 0.000 0.818 38 L CB 1.971 43.417 42.059 -1.022 0.000 1.306 38 L HN 0.387 nan 8.230 nan 0.000 0.430 39 P HA 0.444 nan 4.420 nan 0.000 0.276 39 P C -0.079 177.340 177.300 0.197 0.000 1.244 39 P CA 0.159 63.295 63.100 0.060 0.000 0.801 39 P CB 1.462 33.184 31.700 0.037 0.000 1.006 40 G N 0.884 109.809 108.800 0.209 0.000 2.610 40 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.304 40 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.304 40 G C -0.898 174.163 174.900 0.268 0.000 1.309 40 G CA -0.875 44.354 45.100 0.215 0.000 0.906 40 G HN 0.682 nan 8.290 nan 0.000 0.521 41 R N -0.155 120.436 120.500 0.152 0.000 2.500 41 R HA 0.568 4.906 4.340 -0.003 0.000 0.275 41 R C 0.319 176.621 176.300 0.003 0.000 1.051 41 R CA -0.046 56.080 56.100 0.042 0.000 1.088 41 R CB 0.932 31.199 30.300 -0.054 0.000 1.063 41 R HN 0.720 nan 8.270 nan 0.000 0.511 42 W N 1.345 122.476 121.300 -0.282 0.000 2.820 42 W HA 0.546 5.204 4.660 -0.004 0.000 0.350 42 W C -1.126 175.238 176.519 -0.258 0.000 1.116 42 W CA -1.117 55.933 57.345 -0.491 0.000 1.146 42 W CB 0.686 29.558 29.460 -0.980 0.000 1.433 42 W HN 0.527 nan 8.180 nan 0.000 0.561 43 K N 1.544 121.959 120.400 0.025 0.000 2.400 43 K HA 0.675 4.993 4.320 -0.003 0.000 0.246 43 K C -2.821 173.904 176.600 0.207 0.000 0.995 43 K CA -1.839 54.426 56.287 -0.038 0.000 0.840 43 K CB 2.425 34.891 32.500 -0.058 0.000 1.293 43 K HN 0.056 nan 8.250 nan 0.000 0.445 44 P HA 0.226 nan 4.420 nan 0.000 0.282 44 P C -1.480 175.897 177.300 0.128 0.000 1.249 44 P CA -0.394 62.838 63.100 0.220 0.000 0.806 44 P CB 1.196 32.976 31.700 0.133 0.000 0.984 45 K N 1.969 122.443 120.400 0.123 0.000 2.546 45 K HA 0.481 4.799 4.320 -0.003 0.000 0.264 45 K C -1.155 175.499 176.600 0.090 0.000 0.937 45 K CA -0.693 55.647 56.287 0.088 0.000 0.833 45 K CB 1.830 34.378 32.500 0.080 0.000 1.378 45 K HN 0.414 nan 8.250 nan 0.000 0.432 46 M N 5.848 125.505 119.600 0.096 0.000 2.114 46 M HA 0.376 4.855 4.480 -0.003 0.000 0.332 46 M C -0.446 175.980 176.300 0.211 0.000 1.014 46 M CA -0.795 54.588 55.300 0.139 0.000 0.956 46 M CB 0.880 33.536 32.600 0.094 0.000 1.551 46 M HN 0.535 nan 8.290 nan 0.000 0.427 47 I N 0.199 120.890 120.570 0.202 0.000 2.441 47 I HA 0.905 5.073 4.170 -0.003 0.000 0.295 47 I C 0.014 176.157 176.117 0.044 0.000 0.994 47 I CA -0.748 60.635 61.300 0.138 0.000 1.144 47 I CB 1.964 39.995 38.000 0.053 0.000 1.314 47 I HN 0.636 nan 8.210 nan 0.000 0.445 48 G N 3.406 112.093 108.800 -0.189 0.000 2.417 48 G HA2 0.684 4.642 3.960 -0.003 0.000 0.320 48 G HA3 0.684 4.642 3.960 -0.003 0.000 0.320 48 G C -0.438 174.187 174.900 -0.459 0.000 1.204 48 G CA -0.583 44.012 45.100 -0.842 0.000 0.923 48 G HN 1.046 nan 8.290 nan 0.000 0.466 49 G N 0.659 109.218 108.800 -0.402 0.000 3.209 49 G HA2 0.432 4.390 3.960 -0.003 0.000 0.236 49 G HA3 0.432 4.390 3.960 -0.003 0.000 0.236 49 G C 0.718 175.498 174.900 -0.200 0.000 1.329 49 G CA -0.591 44.375 45.100 -0.222 0.000 1.015 49 G HN 0.548 nan 8.290 nan 0.000 0.571 50 I N 0.244 120.739 120.570 -0.124 0.000 2.361 50 I HA 0.044 4.212 4.170 -0.003 0.000 0.251 50 I C 2.372 178.437 176.117 -0.087 0.000 1.133 50 I CA 2.085 63.328 61.300 -0.094 0.000 1.413 50 I CB 0.031 37.993 38.000 -0.064 0.000 1.073 50 I HN 0.457 nan 8.210 nan 0.000 0.424 51 G N -0.756 107.993 108.800 -0.085 0.000 3.042 51 G HA2 0.497 4.455 3.960 -0.003 0.000 0.212 51 G HA3 0.497 4.455 3.960 -0.003 0.000 0.212 51 G C 0.670 175.539 174.900 -0.051 0.000 1.166 51 G CA 0.426 45.494 45.100 -0.055 0.000 0.767 51 G HN 0.773 nan 8.290 nan 0.000 0.546 52 G N -0.795 107.931 108.800 -0.123 0.000 2.265 52 G HA2 0.157 4.115 3.960 -0.003 0.000 0.246 52 G HA3 0.157 4.115 3.960 -0.003 0.000 0.246 52 G C -1.161 173.583 174.900 -0.260 0.000 1.299 52 G CA -1.047 43.992 45.100 -0.102 0.000 1.117 52 G HN 0.185 nan 8.290 nan 0.000 0.485 53 F N 0.932 120.883 119.950 0.002 0.000 2.458 53 F HA 0.804 5.331 4.527 -0.000 0.000 0.330 53 F C 0.962 176.764 175.800 0.003 0.000 1.082 53 F CA -0.536 57.466 58.000 0.004 0.000 0.995 53 F CB 1.858 40.862 39.000 0.006 0.000 1.170 53 F HN 0.636 nan 8.300 nan 0.000 0.478 54 I N -0.905 119.765 120.570 0.165 0.000 2.785 54 I HA 0.604 4.772 4.170 -0.003 0.000 0.302 54 I C -1.281 174.898 176.117 0.104 0.000 1.069 54 I CA -1.123 60.237 61.300 0.101 0.000 1.045 54 I CB 2.281 40.307 38.000 0.043 0.000 1.236 54 I HN 0.424 nan 8.210 nan 0.000 0.429 55 K N 4.226 124.668 120.400 0.071 0.000 2.205 55 K HA 0.622 4.940 4.320 -0.003 0.000 0.279 55 K C -0.551 176.065 176.600 0.027 0.000 1.027 55 K CA -0.660 55.663 56.287 0.060 0.000 0.932 55 K CB 1.962 34.495 32.500 0.055 0.000 1.032 55 K HN 0.601 nan 8.250 nan 0.000 0.466 56 V N -0.423 119.507 119.914 0.027 0.000 3.141 56 V HA 0.566 4.684 4.120 -0.003 0.000 0.312 56 V C -0.765 175.304 176.094 -0.041 0.000 1.157 56 V CA -1.392 60.898 62.300 -0.016 0.000 1.041 56 V CB 1.887 33.717 31.823 0.011 0.000 1.071 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.491 121.900 120.500 -0.151 0.000 2.294 57 R HA 0.491 4.830 4.340 -0.003 0.000 0.319 57 R C -0.672 175.598 176.300 -0.049 0.000 0.984 57 R CA -0.429 55.524 56.100 -0.245 0.000 0.861 57 R CB 1.718 31.516 30.300 -0.836 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.484 123.303 119.800 0.031 0.000 2.340 58 Q HA 0.210 4.548 4.340 -0.003 0.000 0.259 58 Q C -1.467 174.503 176.000 -0.050 0.000 0.964 58 Q CA -0.494 55.338 55.803 0.047 0.000 0.900 58 Q CB 0.729 29.510 28.738 0.072 0.000 1.228 58 Q HN 0.507 nan 8.270 nan 0.000 0.449 59 Y N 2.319 122.688 120.300 0.114 0.000 2.341 59 Y HA 0.324 4.873 4.550 -0.002 0.000 0.337 59 Y C -0.122 175.821 175.900 0.072 0.000 1.014 59 Y CA -0.729 57.436 58.100 0.109 0.000 1.111 59 Y CB 1.418 39.926 38.460 0.080 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 1.684 122.199 120.400 0.193 0.000 2.268 60 D HA 0.162 4.801 4.640 -0.003 0.000 0.249 60 D C -0.235 176.133 176.300 0.113 0.000 1.008 60 D CA -0.465 53.610 54.000 0.124 0.000 0.939 60 D CB 1.435 42.283 40.800 0.080 0.000 1.170 60 D HN 0.603 nan 8.370 nan 0.000 0.468 61 Q N -0.025 119.823 119.800 0.080 0.000 2.468 61 Q HA -0.167 4.171 4.340 -0.003 0.000 0.289 61 Q C -0.846 175.190 176.000 0.060 0.000 1.299 61 Q CA 0.246 56.086 55.803 0.061 0.000 0.838 61 Q CB -0.568 28.202 28.738 0.053 0.000 1.195 61 Q HN 0.344 nan 8.270 nan 0.000 0.456 62 I N 1.318 121.925 120.570 0.061 0.000 2.365 62 I HA 0.216 4.385 4.170 -0.003 0.000 0.291 62 I C 0.786 176.918 176.117 0.025 0.000 1.004 62 I CA -0.509 60.816 61.300 0.041 0.000 1.311 62 I CB 0.905 38.927 38.000 0.037 0.000 1.401 62 I HN 0.147 nan 8.210 nan 0.000 0.491 63 I N 7.502 128.081 120.570 0.014 0.000 2.533 63 I HA 0.200 4.369 4.170 -0.003 0.000 0.284 63 I C 0.232 176.352 176.117 0.006 0.000 1.109 63 I CA 0.622 61.929 61.300 0.011 0.000 1.412 63 I CB 0.285 38.290 38.000 0.007 0.000 1.396 63 I HN 0.406 nan 8.210 nan 0.000 0.543 64 I N 5.885 126.463 120.570 0.012 0.000 2.752 64 I HA 0.397 4.565 4.170 -0.003 0.000 0.295 64 I C -1.119 175.011 176.117 0.021 0.000 1.219 64 I CA -0.471 60.835 61.300 0.011 0.000 1.030 64 I CB 1.769 39.774 38.000 0.009 0.000 1.259 64 I HN 0.532 nan 8.210 nan 0.000 0.423 65 E N 6.659 126.872 120.200 0.021 0.000 2.183 65 E HA 0.601 4.949 4.350 -0.003 0.000 0.271 65 E C -1.464 175.161 176.600 0.042 0.000 0.919 65 E CA -0.755 55.666 56.400 0.035 0.000 0.781 65 E CB 1.963 31.677 29.700 0.024 0.000 1.140 65 E HN 0.474 nan 8.360 nan 0.000 0.402 66 I N 3.526 124.137 120.570 0.069 0.000 2.439 66 I HA 0.177 4.345 4.170 -0.003 0.000 0.283 66 I C -0.261 175.918 176.117 0.103 0.000 1.023 66 I CA -0.644 60.690 61.300 0.058 0.000 1.100 66 I CB 1.358 39.376 38.000 0.030 0.000 1.238 66 I HN 0.728 nan 8.210 nan 0.000 0.445 67 C N 4.969 124.319 119.300 0.084 0.000 4.356 67 C HA -0.167 4.292 4.460 -0.003 0.000 0.296 67 C C 1.690 176.786 174.990 0.176 0.000 1.424 67 C CA 0.717 59.807 59.018 0.120 0.000 2.000 67 C CB -2.464 25.348 27.740 0.119 0.000 1.262 67 C HN 1.330 nan 8.230 nan 0.000 0.789 68 G N -1.508 107.354 108.800 0.103 0.000 2.205 68 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.261 68 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.261 68 G C -0.254 174.637 174.900 -0.015 0.000 0.980 68 G CA 0.710 45.830 45.100 0.033 0.000 0.632 68 G HN 0.859 nan 8.290 nan 0.000 0.533 69 H N 1.305 120.377 119.070 0.003 0.000 2.690 69 H HA 0.529 5.084 4.556 -0.003 0.000 0.314 69 H C 0.604 175.934 175.328 0.003 0.000 1.069 69 H CA 0.112 56.163 56.048 0.004 0.000 1.436 69 H CB 0.770 30.535 29.762 0.004 0.000 1.462 69 H HN 0.248 nan 8.280 nan 0.000 0.511 70 K N 2.350 122.793 120.400 0.072 0.000 2.276 70 K HA 0.630 4.948 4.320 -0.003 0.000 0.283 70 K C -0.457 176.177 176.600 0.056 0.000 1.044 70 K CA -0.506 55.809 56.287 0.046 0.000 0.944 70 K CB 1.259 33.768 32.500 0.016 0.000 1.012 70 K HN 0.637 nan 8.250 nan 0.000 0.472 71 A N 3.544 126.391 122.820 0.045 0.000 2.515 71 A HA 0.760 5.078 4.320 -0.003 0.000 0.296 71 A C -1.007 176.595 177.584 0.029 0.000 1.094 71 A CA -0.855 51.205 52.037 0.038 0.000 0.718 71 A CB 1.040 20.063 19.000 0.038 0.000 1.307 71 A HN 0.692 nan 8.150 nan 0.000 0.408 72 I N 1.087 121.674 120.570 0.029 0.000 2.497 72 I HA 0.633 4.801 4.170 -0.003 0.000 0.284 72 I C 0.372 176.508 176.117 0.032 0.000 1.060 72 I CA -0.111 61.206 61.300 0.028 0.000 1.071 72 I CB 2.006 40.022 38.000 0.026 0.000 1.216 72 I HN 0.986 nan 8.210 nan 0.000 0.442 73 G N 3.238 112.061 108.800 0.037 0.000 2.490 73 G HA2 0.368 4.326 3.960 -0.003 0.000 0.308 73 G HA3 0.368 4.326 3.960 -0.003 0.000 0.308 73 G C -1.280 173.653 174.900 0.055 0.000 1.286 73 G CA -0.444 44.681 45.100 0.042 0.000 0.825 73 G HN 0.272 nan 8.290 nan 0.000 0.479 74 T N 0.280 114.868 114.554 0.057 0.000 2.869 74 T HA 0.531 4.879 4.350 -0.003 0.000 0.295 74 T C -0.375 174.372 174.700 0.078 0.000 0.987 74 T CA 0.044 62.190 62.100 0.077 0.000 1.109 74 T CB 1.305 70.214 68.868 0.067 0.000 0.932 74 T HN 0.550 nan 8.240 nan 0.000 0.518 75 V N 5.042 125.024 119.914 0.113 0.000 2.577 75 V HA 0.406 4.524 4.120 -0.003 0.000 0.303 75 V C -0.283 175.902 176.094 0.153 0.000 1.042 75 V CA -0.894 61.465 62.300 0.098 0.000 0.872 75 V CB 1.654 33.513 31.823 0.060 0.000 0.998 75 V HN 0.716 nan 8.190 nan 0.000 0.423 76 L N 4.926 126.211 121.223 0.104 0.000 2.334 76 L HA 0.712 5.051 4.340 -0.003 0.000 0.277 76 L C -0.556 176.362 176.870 0.079 0.000 1.075 76 L CA -0.794 54.109 54.840 0.104 0.000 0.804 76 L CB 1.654 43.750 42.059 0.062 0.000 1.174 76 L HN 0.319 nan 8.230 nan 0.000 0.438 77 V N 1.526 121.488 119.914 0.081 0.000 2.487 77 V HA 0.941 5.059 4.120 -0.003 0.000 0.298 77 V C 0.321 176.397 176.094 -0.030 0.000 1.028 77 V CA -0.220 62.094 62.300 0.024 0.000 0.860 77 V CB 1.332 33.179 31.823 0.040 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 5.005 113.785 108.800 -0.034 0.000 2.321 78 G HA2 0.412 4.371 3.960 -0.003 0.000 0.296 78 G HA3 0.412 4.371 3.960 -0.003 0.000 0.296 78 G C -3.136 171.747 174.900 -0.028 0.000 1.287 78 G CA -0.528 44.547 45.100 -0.041 0.000 0.846 78 G HN 0.384 nan 8.290 nan 0.000 0.508 79 P HA 0.172 nan 4.420 nan 0.000 0.238 79 P C 0.367 177.659 177.300 -0.013 0.000 1.714 79 P CA 0.327 63.417 63.100 -0.016 0.000 0.908 79 P CB -0.295 31.398 31.700 -0.011 0.000 1.893 80 T N 1.942 116.487 114.554 -0.015 0.000 2.907 80 T HA 0.215 4.564 4.350 -0.003 0.000 0.298 80 T C -0.944 173.747 174.700 -0.016 0.000 1.017 80 T CA -1.752 60.339 62.100 -0.015 0.000 1.118 80 T CB 0.507 69.366 68.868 -0.015 0.000 0.948 80 T HN 0.058 nan 8.240 nan 0.000 0.531 81 P HA 0.024 nan 4.420 nan 0.000 0.218 81 P C 0.248 177.539 177.300 -0.015 0.000 1.149 81 P CA 0.841 63.932 63.100 -0.016 0.000 0.817 81 P CB -0.162 31.527 31.700 -0.017 0.000 0.785 82 V N -4.504 115.400 119.914 -0.016 0.000 3.087 82 V HA 0.512 4.631 4.120 -0.003 0.000 0.306 82 V C -0.902 175.184 176.094 -0.014 0.000 1.187 82 V CA -1.516 60.775 62.300 -0.014 0.000 0.999 82 V CB 1.645 33.460 31.823 -0.013 0.000 1.049 82 V HN -0.235 nan 8.190 nan 0.000 0.431 83 N N 3.377 122.069 118.700 -0.013 0.000 2.468 83 N HA 0.471 5.209 4.740 -0.003 0.000 0.265 83 N C -0.328 175.175 175.510 -0.011 0.000 1.199 83 N CA 0.226 53.269 53.050 -0.012 0.000 0.928 83 N CB 0.773 39.252 38.487 -0.012 0.000 1.059 83 N HN 0.962 nan 8.380 nan 0.000 0.467 84 I N -0.948 119.616 120.570 -0.010 0.000 2.498 84 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 84 I C -0.838 175.275 176.117 -0.007 0.000 1.032 84 I CA -1.002 60.292 61.300 -0.010 0.000 1.073 84 I CB 1.637 39.629 38.000 -0.014 0.000 1.251 84 I HN 0.033 nan 8.210 nan 0.000 0.426 85 I N 5.533 126.099 120.570 -0.007 0.000 2.297 85 I HA 0.487 4.655 4.170 -0.003 0.000 0.291 85 I C 0.941 177.054 176.117 -0.007 0.000 1.033 85 I CA 0.059 61.356 61.300 -0.005 0.000 1.253 85 I CB 0.444 38.440 38.000 -0.007 0.000 1.396 85 I HN 0.888 nan 8.210 nan 0.000 0.476 86 G N 5.794 114.593 108.800 -0.002 0.000 2.642 86 G HA2 0.415 4.373 3.960 -0.003 0.000 0.291 86 G HA3 0.415 4.373 3.960 -0.003 0.000 0.291 86 G C 0.856 175.755 174.900 -0.001 0.000 1.345 86 G CA -0.546 44.553 45.100 -0.003 0.000 1.043 86 G HN 0.546 nan 8.290 nan 0.000 0.528 87 R N 0.132 120.632 120.500 -0.000 0.000 2.120 87 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 87 R C 2.414 178.716 176.300 0.004 0.000 1.123 87 R CA 1.412 57.512 56.100 0.000 0.000 0.975 87 R CB -0.178 30.123 30.300 0.001 0.000 0.866 87 R HN 0.694 nan 8.270 nan 0.000 0.446 88 N N 1.378 120.084 118.700 0.009 0.000 2.149 88 N HA -0.203 4.535 4.740 -0.003 0.000 0.188 88 N C 1.546 177.064 175.510 0.013 0.000 1.019 88 N CA 1.550 54.608 53.050 0.014 0.000 0.857 88 N CB -0.314 38.185 38.487 0.020 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.220 121.009 121.223 0.010 0.000 2.408 89 L HA 0.207 4.545 4.340 -0.003 0.000 0.215 89 L C 2.443 179.312 176.870 -0.001 0.000 1.081 89 L CA 0.023 54.869 54.840 0.009 0.000 0.840 89 L CB -0.163 41.903 42.059 0.011 0.000 1.002 89 L HN 0.005 nan 8.230 nan 0.000 0.468 90 L N 0.151 121.370 121.223 -0.007 0.000 2.083 90 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 90 L C 2.830 179.690 176.870 -0.017 0.000 1.083 90 L CA 1.910 56.739 54.840 -0.019 0.000 0.752 90 L CB -0.973 41.075 42.059 -0.019 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.567 110.983 114.554 -0.006 0.000 2.821 91 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 91 T C 1.790 176.491 174.700 0.002 0.000 1.046 91 T CA 0.849 62.948 62.100 -0.003 0.000 1.139 91 T CB -0.268 68.601 68.868 0.002 0.000 0.871 91 T HN 0.343 nan 8.240 nan 0.000 0.454 92 Q N 0.957 120.761 119.800 0.007 0.000 2.124 92 Q HA -0.009 4.329 4.340 -0.003 0.000 0.202 92 Q C 2.395 178.408 176.000 0.022 0.000 0.977 92 Q CA 1.643 57.456 55.803 0.017 0.000 0.850 92 Q CB -0.449 28.302 28.738 0.022 0.000 0.901 92 Q HN 0.866 nan 8.270 nan 0.000 0.429 93 I N -4.065 116.507 120.570 0.003 0.000 3.793 93 I HA 0.318 4.486 4.170 -0.003 0.000 0.315 93 I C 0.836 176.928 176.117 -0.041 0.000 1.275 93 I CA 0.565 61.857 61.300 -0.013 0.000 1.214 93 I CB 0.001 37.951 38.000 -0.083 0.000 1.018 93 I HN 0.134 nan 8.210 nan 0.000 0.439 94 G N 1.557 110.344 108.800 -0.021 0.000 2.225 94 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.264 94 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.264 94 G C 0.134 175.012 174.900 -0.037 0.000 1.060 94 G CA 0.084 45.173 45.100 -0.018 0.000 0.833 94 G HN 0.593 nan 8.290 nan 0.000 0.498 95 C N 1.780 121.052 119.300 -0.047 0.000 2.514 95 C HA 0.849 5.308 4.460 -0.003 0.000 0.392 95 C C 1.134 176.108 174.990 -0.026 0.000 1.294 95 C CA 0.722 59.711 59.018 -0.048 0.000 1.957 95 C CB -0.191 27.516 27.740 -0.055 0.000 2.541 95 C HN 1.089 nan 8.230 nan 0.000 0.569 96 T N 4.507 119.048 114.554 -0.021 0.000 2.906 96 T HA 0.607 4.955 4.350 -0.003 0.000 0.295 96 T C -0.792 173.908 174.700 0.001 0.000 1.075 96 T CA -0.803 61.291 62.100 -0.011 0.000 1.005 96 T CB 0.979 69.838 68.868 -0.015 0.000 1.136 96 T HN 0.608 nan 8.240 nan 0.000 0.498 97 L N 1.742 122.975 121.223 0.016 0.000 2.334 97 L HA 0.586 4.924 4.340 -0.003 0.000 0.277 97 L C -0.409 176.491 176.870 0.051 0.000 1.075 97 L CA -0.792 54.079 54.840 0.053 0.000 0.804 97 L CB 1.048 43.162 42.059 0.092 0.000 1.174 97 L HN 0.755 nan 8.230 nan 0.000 0.438 98 N N 2.736 121.491 118.700 0.091 0.000 2.336 98 N HA 0.708 5.446 4.740 -0.003 0.000 0.290 98 N C -1.243 174.367 175.510 0.167 0.000 1.058 98 N CA -0.492 52.579 53.050 0.034 0.000 0.865 98 N CB 2.031 40.523 38.487 0.009 0.000 1.581 98 N HN 0.429 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574