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 2aog_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL 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 0.007 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.911 120.720 119.800 0.014 0.000 2.325 2 Q HA 0.634 4.974 4.340 -0.000 0.000 0.262 2 Q C -1.030 174.979 176.000 0.015 0.000 0.968 2 Q CA -0.619 55.191 55.803 0.011 0.000 0.877 2 Q CB 0.867 29.616 28.738 0.019 0.000 1.253 2 Q HN 0.383 nan 8.270 nan 0.000 0.448 3 I N 4.309 124.881 120.570 0.003 0.000 2.330 3 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 3 I C 0.585 176.694 176.117 -0.013 0.000 1.001 3 I CA -0.682 60.621 61.300 0.004 0.000 1.193 3 I CB 1.582 39.578 38.000 -0.006 0.000 1.345 3 I HN 0.687 nan 8.210 nan 0.000 0.461 4 T N 3.650 118.208 114.554 0.006 0.000 2.754 4 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 4 T C 0.458 175.091 174.700 -0.111 0.000 0.997 4 T CA -0.525 61.538 62.100 -0.062 0.000 0.982 4 T CB 1.291 70.183 68.868 0.040 0.000 1.027 4 T HN 0.491 nan 8.240 nan 0.000 0.529 5 L N -0.292 120.750 121.223 -0.302 0.000 3.066 5 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 5 L C 1.059 177.796 176.870 -0.221 0.000 1.232 5 L CA -0.568 54.129 54.840 -0.238 0.000 1.031 5 L CB -0.158 41.753 42.059 -0.247 0.000 1.379 5 L HN 0.773 nan 8.230 nan 0.000 0.563 6 W N 1.682 122.977 121.300 -0.008 0.000 2.392 6 W HA -0.102 4.557 4.660 -0.001 0.000 0.279 6 W C 1.318 177.832 176.519 -0.009 0.000 1.225 6 W CA 0.318 57.658 57.345 -0.009 0.000 1.233 6 W CB 0.094 29.550 29.460 -0.006 0.000 1.122 6 W HN 0.124 nan 8.180 nan 0.000 0.561 7 K N -0.329 120.179 120.400 0.180 0.000 2.395 7 K HA 0.554 4.873 4.320 -0.000 0.000 0.245 7 K C -0.317 176.311 176.600 0.047 0.000 1.017 7 K CA -1.028 55.320 56.287 0.101 0.000 0.852 7 K CB 1.006 33.562 32.500 0.094 0.000 1.311 7 K HN -0.277 nan 8.250 nan 0.000 0.452 8 R N 1.323 121.841 120.500 0.030 0.000 2.538 8 R HA 0.074 4.414 4.340 -0.000 0.000 0.282 8 R C -1.939 174.366 176.300 0.009 0.000 1.009 8 R CA -1.219 54.887 56.100 0.010 0.000 1.063 8 R CB 0.026 30.331 30.300 0.007 0.000 0.945 8 R HN 0.491 nan 8.270 nan 0.000 0.414 9 P HA 0.079 nan 4.420 nan 0.000 0.247 9 P C -0.770 176.529 177.300 -0.002 0.000 1.756 9 P CA 0.192 63.291 63.100 -0.003 0.000 1.117 9 P CB 0.217 31.908 31.700 -0.016 0.000 1.869 10 L N 3.602 124.829 121.223 0.005 0.000 2.325 10 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 10 L C 0.847 177.721 176.870 0.007 0.000 1.054 10 L CA -0.953 53.890 54.840 0.005 0.000 0.804 10 L CB 1.787 43.850 42.059 0.007 0.000 1.200 10 L HN 0.130 nan 8.230 nan 0.000 0.436 11 V N -0.992 118.926 119.914 0.006 0.000 3.130 11 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 11 V C -0.165 175.936 176.094 0.010 0.000 1.158 11 V CA -0.623 61.684 62.300 0.010 0.000 1.029 11 V CB 1.915 33.744 31.823 0.010 0.000 1.057 11 V HN 0.660 nan 8.190 nan 0.000 0.436 12 T N 4.214 118.777 114.554 0.015 0.000 2.856 12 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 12 T C 0.009 174.718 174.700 0.015 0.000 0.980 12 T CA 0.106 62.213 62.100 0.012 0.000 1.091 12 T CB 0.632 69.508 68.868 0.013 0.000 0.936 12 T HN 0.976 nan 8.240 nan 0.000 0.503 13 I N -0.416 120.160 120.570 0.010 0.000 2.846 13 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 13 I C -0.690 175.429 176.117 0.004 0.000 1.053 13 I CA -1.230 60.076 61.300 0.010 0.000 1.050 13 I CB 2.178 40.182 38.000 0.006 0.000 1.239 13 I HN 0.336 nan 8.210 nan 0.000 0.439 14 K N 5.000 125.402 120.400 0.004 0.000 2.413 14 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 14 K C -1.743 174.852 176.600 -0.007 0.000 0.946 14 K CA -0.709 55.577 56.287 -0.002 0.000 0.823 14 K CB 2.125 34.624 32.500 -0.001 0.000 1.109 14 K HN 0.793 nan 8.250 nan 0.000 0.427 15 I N 2.294 122.854 120.570 -0.016 0.000 2.644 15 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 15 I C 0.275 176.369 176.117 -0.038 0.000 1.180 15 I CA 0.031 61.315 61.300 -0.026 0.000 1.040 15 I CB 1.744 39.726 38.000 -0.029 0.000 1.255 15 I HN 0.853 nan 8.210 nan 0.000 0.422 16 G N 4.705 113.478 108.800 -0.044 0.000 2.283 16 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.280 16 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.280 16 G C 1.037 175.914 174.900 -0.040 0.000 1.029 16 G CA 0.566 45.634 45.100 -0.054 0.000 0.840 16 G HN 2.107 nan 8.290 nan 0.000 0.505 17 G N -2.181 106.602 108.800 -0.027 0.000 2.179 17 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 17 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 17 G C 0.180 175.068 174.900 -0.020 0.000 0.977 17 G CA 1.137 46.224 45.100 -0.021 0.000 0.641 17 G HN 1.218 nan 8.290 nan 0.000 0.533 18 Q N -0.585 119.201 119.800 -0.023 0.000 2.342 18 Q HA 0.723 5.063 4.340 -0.000 0.000 0.267 18 Q C -0.046 175.944 176.000 -0.016 0.000 1.038 18 Q CA -0.838 54.953 55.803 -0.021 0.000 0.832 18 Q CB 2.064 30.786 28.738 -0.027 0.000 1.323 18 Q HN 0.306 nan 8.270 nan 0.000 0.448 19 L N 2.139 123.355 121.223 -0.012 0.000 2.312 19 L HA 0.514 4.853 4.340 -0.000 0.000 0.281 19 L C -0.169 176.696 176.870 -0.009 0.000 1.070 19 L CA -0.183 54.652 54.840 -0.008 0.000 0.805 19 L CB 0.707 42.763 42.059 -0.005 0.000 1.174 19 L HN 0.440 nan 8.230 nan 0.000 0.434 20 K N 1.957 122.353 120.400 -0.007 0.000 2.509 20 K HA 0.470 4.790 4.320 -0.000 0.000 0.266 20 K C -1.352 175.246 176.600 -0.003 0.000 0.987 20 K CA -1.056 55.227 56.287 -0.007 0.000 0.868 20 K CB 2.386 34.879 32.500 -0.011 0.000 1.421 20 K HN 0.327 nan 8.250 nan 0.000 0.444 21 E N 0.733 120.931 120.200 -0.003 0.000 2.204 21 E HA 0.617 4.967 4.350 -0.000 0.000 0.276 21 E C -1.034 175.564 176.600 -0.002 0.000 0.974 21 E CA -0.616 55.784 56.400 -0.001 0.000 0.815 21 E CB 1.936 31.637 29.700 0.001 0.000 1.119 21 E HN 0.664 nan 8.360 nan 0.000 0.393 22 A N 2.144 124.963 122.820 -0.001 0.000 2.572 22 A HA 0.541 4.861 4.320 -0.000 0.000 0.295 22 A C -1.450 176.132 177.584 -0.003 0.000 1.072 22 A CA -0.741 51.294 52.037 -0.003 0.000 0.691 22 A CB 1.208 20.206 19.000 -0.003 0.000 1.291 22 A HN 0.431 nan 8.150 nan 0.000 0.404 23 L N 1.646 122.865 121.223 -0.006 0.000 2.276 23 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 23 L C -0.674 176.189 176.870 -0.011 0.000 1.061 23 L CA -0.170 54.665 54.840 -0.008 0.000 0.807 23 L CB 0.537 42.589 42.059 -0.010 0.000 1.177 23 L HN 0.570 nan 8.230 nan 0.000 0.429 24 L N 5.128 126.343 121.223 -0.013 0.000 2.385 24 L HA 0.264 4.603 4.340 -0.000 0.000 0.281 24 L C -0.440 176.418 176.870 -0.020 0.000 1.106 24 L CA -0.052 54.777 54.840 -0.017 0.000 0.856 24 L CB 0.252 42.298 42.059 -0.022 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 1.950 122.339 120.400 -0.019 0.000 2.446 25 D HA 0.103 4.742 4.640 -0.000 0.000 0.251 25 D C 1.224 177.512 176.300 -0.019 0.000 1.137 25 D CA -0.410 53.577 54.000 -0.021 0.000 0.890 25 D CB 1.422 42.210 40.800 -0.020 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.200 114.342 114.554 -0.021 0.000 3.007 26 T HA -0.008 4.341 4.350 -0.000 0.000 0.270 26 T C 1.684 176.375 174.700 -0.016 0.000 1.107 26 T CA 0.722 62.813 62.100 -0.016 0.000 1.118 26 T CB -0.000 68.860 68.868 -0.014 0.000 0.889 26 T HN 0.305 nan 8.240 nan 0.000 0.506 27 G N 0.558 109.345 108.800 -0.022 0.000 3.088 27 G HA2 0.508 4.468 3.960 -0.000 0.000 0.212 27 G HA3 0.508 4.468 3.960 -0.000 0.000 0.212 27 G C 0.357 175.243 174.900 -0.023 0.000 1.173 27 G CA -0.000 45.086 45.100 -0.024 0.000 0.779 27 G HN 0.824 nan 8.290 nan 0.000 0.540 28 A N 0.237 123.046 122.820 -0.019 0.000 2.303 28 A HA 0.553 4.872 4.320 -0.000 0.000 0.320 28 A C 0.555 178.134 177.584 -0.008 0.000 1.192 28 A CA -0.504 51.523 52.037 -0.017 0.000 0.821 28 A CB 1.035 20.025 19.000 -0.016 0.000 1.188 28 A HN 0.023 nan 8.150 nan 0.000 0.492 29 D N 0.835 121.233 120.400 -0.005 0.000 2.144 29 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 29 D C -0.051 176.255 176.300 0.009 0.000 0.978 29 D CA 1.642 55.644 54.000 0.004 0.000 0.833 29 D CB 0.252 41.057 40.800 0.009 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.969 119.437 120.400 0.010 0.000 2.423 30 D HA 0.280 4.920 4.640 -0.000 0.000 0.235 30 D C -0.413 175.895 176.300 0.014 0.000 1.011 30 D CA -0.370 53.641 54.000 0.017 0.000 0.963 30 D CB 1.568 42.383 40.800 0.025 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.510 115.076 114.554 0.020 0.000 2.767 31 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 31 T C -0.201 174.512 174.700 0.022 0.000 0.963 31 T CA -0.465 61.645 62.100 0.017 0.000 1.019 31 T CB 0.817 69.696 68.868 0.020 0.000 0.923 31 T HN 0.047 nan 8.240 nan 0.000 0.468 32 V N 5.268 125.189 119.914 0.013 0.000 2.525 32 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 32 V C -0.717 175.379 176.094 0.005 0.000 1.034 32 V CA -0.942 61.366 62.300 0.013 0.000 0.863 32 V CB 1.687 33.514 31.823 0.007 0.000 0.999 32 V HN 0.710 nan 8.190 nan 0.000 0.423 33 I N 3.259 123.831 120.570 0.004 0.000 2.646 33 I HA 0.444 4.614 4.170 -0.000 0.000 0.299 33 I C 0.584 176.693 176.117 -0.013 0.000 1.036 33 I CA -0.654 60.641 61.300 -0.008 0.000 1.074 33 I CB 2.210 40.200 38.000 -0.015 0.000 1.258 33 I HN 0.914 nan 8.210 nan 0.000 0.430 34 E N 4.604 124.794 120.200 -0.017 0.000 2.428 34 E HA 0.040 4.390 4.350 -0.000 0.000 0.257 34 E C -0.546 176.035 176.600 -0.031 0.000 1.197 34 E CA -0.506 55.881 56.400 -0.021 0.000 0.974 34 E CB 0.624 30.312 29.700 -0.019 0.000 0.976 34 E HN 0.330 nan 8.360 nan 0.000 0.463 35 E N 1.272 121.452 120.200 -0.033 0.000 2.558 35 E HA 0.014 4.364 4.350 -0.000 0.000 0.255 35 E C 0.132 176.701 176.600 -0.051 0.000 0.968 35 E CA 0.793 57.166 56.400 -0.045 0.000 0.939 35 E CB 0.194 29.870 29.700 -0.041 0.000 0.921 35 E HN 0.506 nan 8.360 nan 0.000 0.477 36 M N -0.664 118.893 119.600 -0.071 0.000 2.732 36 M HA 0.336 4.816 4.480 -0.000 0.000 0.272 36 M C -0.704 175.522 176.300 -0.123 0.000 1.203 36 M CA -0.891 54.359 55.300 -0.084 0.000 0.841 36 M CB 1.842 34.391 32.600 -0.086 0.000 1.685 36 M HN 0.099 nan 8.290 nan 0.000 0.492 37 S N 0.997 116.625 115.700 -0.120 0.000 2.562 37 S HA 0.813 5.282 4.470 -0.000 0.000 0.275 37 S C -0.935 173.517 174.600 -0.247 0.000 1.281 37 S CA -0.541 57.569 58.200 -0.150 0.000 1.045 37 S CB 0.336 63.488 63.200 -0.080 0.000 0.962 37 S HN 0.581 nan 8.310 nan 0.000 0.503 38 L N 4.899 125.871 121.223 -0.418 0.000 2.393 38 L HA 0.601 4.940 4.340 -0.000 0.000 0.260 38 L C -2.118 174.574 176.870 -0.298 0.000 1.002 38 L CA -2.153 52.386 54.840 -0.502 0.000 0.818 38 L CB 2.455 43.925 42.059 -0.980 0.000 1.369 38 L HN 0.537 nan 8.230 nan 0.000 0.412 39 P HA 0.445 nan 4.420 nan 0.000 0.276 39 P C -0.092 177.320 177.300 0.187 0.000 1.244 39 P CA 0.197 63.323 63.100 0.043 0.000 0.801 39 P CB 1.410 33.125 31.700 0.024 0.000 1.006 40 G N 0.800 109.732 108.800 0.220 0.000 2.685 40 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.387 40 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.387 40 G C -0.708 174.374 174.900 0.305 0.000 1.324 40 G CA -0.862 44.378 45.100 0.234 0.000 0.878 40 G HN 0.697 nan 8.290 nan 0.000 0.527 41 R N -0.278 120.322 120.500 0.168 0.000 2.615 41 R HA 0.538 4.878 4.340 -0.000 0.000 0.270 41 R C 0.459 176.776 176.300 0.029 0.000 1.081 41 R CA 0.528 56.656 56.100 0.047 0.000 1.154 41 R CB 0.642 30.911 30.300 -0.051 0.000 1.063 41 R HN 0.749 nan 8.270 nan 0.000 0.519 42 W N 0.505 121.660 121.300 -0.243 0.000 3.032 42 W HA 0.532 5.192 4.660 0.001 0.000 0.341 42 W C -1.466 174.905 176.519 -0.247 0.000 1.202 42 W CA -1.084 55.993 57.345 -0.447 0.000 1.132 42 W CB 0.876 29.741 29.460 -0.992 0.000 1.465 42 W HN 0.513 nan 8.180 nan 0.000 0.576 43 K N 1.044 121.480 120.400 0.059 0.000 2.477 43 K HA 0.614 4.934 4.320 -0.000 0.000 0.255 43 K C -2.995 173.760 176.600 0.258 0.000 0.952 43 K CA -1.854 54.433 56.287 0.001 0.000 0.826 43 K CB 2.654 35.116 32.500 -0.065 0.000 1.331 43 K HN 0.000 nan 8.250 nan 0.000 0.437 44 P HA 0.214 nan 4.420 nan 0.000 0.277 44 P C -1.341 176.030 177.300 0.118 0.000 1.240 44 P CA -0.372 62.870 63.100 0.238 0.000 0.798 44 P CB 1.058 32.893 31.700 0.225 0.000 0.979 45 K N 1.403 121.864 120.400 0.101 0.000 2.532 45 K HA 0.527 4.846 4.320 -0.000 0.000 0.265 45 K C -1.040 175.613 176.600 0.088 0.000 0.948 45 K CA -0.743 55.592 56.287 0.080 0.000 0.842 45 K CB 1.585 34.131 32.500 0.077 0.000 1.392 45 K HN 0.343 nan 8.250 nan 0.000 0.436 46 M N 5.029 124.688 119.600 0.098 0.000 2.268 46 M HA 0.437 4.916 4.480 -0.000 0.000 0.344 46 M C -0.389 176.071 176.300 0.267 0.000 1.106 46 M CA -0.733 54.664 55.300 0.161 0.000 1.010 46 M CB 0.946 33.594 32.600 0.079 0.000 1.649 46 M HN 0.584 nan 8.290 nan 0.000 0.443 47 I N -0.191 120.549 120.570 0.284 0.000 2.608 47 I HA 0.996 5.165 4.170 -0.000 0.000 0.295 47 I C -0.157 175.943 176.117 -0.028 0.000 1.049 47 I CA -0.722 60.679 61.300 0.168 0.000 1.063 47 I CB 2.300 40.338 38.000 0.063 0.000 1.248 47 I HN 0.630 nan 8.210 nan 0.000 0.424 48 G N 2.246 110.794 108.800 -0.419 0.000 2.569 48 G HA2 0.861 4.821 3.960 -0.000 0.000 0.300 48 G HA3 0.861 4.821 3.960 -0.000 0.000 0.300 48 G C -0.758 173.831 174.900 -0.519 0.000 1.269 48 G CA -0.533 43.924 45.100 -1.071 0.000 0.959 48 G HN 1.152 nan 8.290 nan 0.000 0.478 49 G N -0.989 107.541 108.800 -0.450 0.000 2.510 49 G HA2 0.415 4.374 3.960 -0.000 0.000 0.277 49 G HA3 0.415 4.374 3.960 -0.000 0.000 0.277 49 G C -0.963 173.827 174.900 -0.183 0.000 1.223 49 G CA -0.899 44.057 45.100 -0.239 0.000 0.887 49 G HN 0.716 nan 8.290 nan 0.000 0.485 50 I N 1.852 122.354 120.570 -0.113 0.000 2.618 50 I HA 0.320 4.489 4.170 -0.000 0.000 0.284 50 I C 1.586 177.660 176.117 -0.072 0.000 1.146 50 I CA 1.991 63.244 61.300 -0.078 0.000 1.425 50 I CB 0.841 38.809 38.000 -0.054 0.000 1.383 50 I HN 1.389 nan 8.210 nan 0.000 0.562 51 G N 3.580 112.350 108.800 -0.051 0.000 2.199 51 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.254 51 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.254 51 G C 0.588 175.475 174.900 -0.021 0.000 0.982 51 G CA -0.103 44.980 45.100 -0.029 0.000 0.632 51 G HN 1.575 nan 8.290 nan 0.000 0.529 52 G N -1.256 107.502 108.800 -0.070 0.000 2.418 52 G HA2 0.308 4.267 3.960 -0.000 0.000 0.206 52 G HA3 0.308 4.267 3.960 -0.000 0.000 0.206 52 G C -0.368 174.430 174.900 -0.170 0.000 1.202 52 G CA -0.083 44.999 45.100 -0.029 0.000 1.061 52 G HN 1.179 nan 8.290 nan 0.000 0.563 53 F N 0.960 120.912 119.950 0.003 0.000 2.507 53 F HA 0.825 5.351 4.527 -0.001 0.000 0.327 53 F C 0.985 176.787 175.800 0.004 0.000 1.068 53 F CA -0.334 57.669 58.000 0.004 0.000 0.965 53 F CB 1.845 40.848 39.000 0.006 0.000 1.192 53 F HN 0.672 nan 8.300 nan 0.000 0.476 54 I N -0.786 119.893 120.570 0.182 0.000 2.934 54 I HA 0.575 4.745 4.170 -0.000 0.000 0.306 54 I C -1.198 174.990 176.117 0.118 0.000 1.110 54 I CA -1.139 60.230 61.300 0.114 0.000 1.019 54 I CB 2.267 40.299 38.000 0.053 0.000 1.227 54 I HN 0.482 nan 8.210 nan 0.000 0.434 55 K N 4.035 124.482 120.400 0.078 0.000 2.201 55 K HA 0.691 5.011 4.320 -0.000 0.000 0.278 55 K C -0.889 175.733 176.600 0.037 0.000 1.027 55 K CA -0.563 55.762 56.287 0.064 0.000 0.909 55 K CB 1.595 34.126 32.500 0.051 0.000 1.062 55 K HN 0.698 nan 8.250 nan 0.000 0.465 56 V N 0.535 120.472 119.914 0.038 0.000 3.141 56 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 56 V C -0.974 175.115 176.094 -0.007 0.000 1.157 56 V CA -1.272 61.034 62.300 0.009 0.000 1.041 56 V CB 1.795 33.636 31.823 0.030 0.000 1.071 56 V HN 0.780 nan 8.190 nan 0.000 0.441 57 R N 1.493 121.947 120.500 -0.077 0.000 2.294 57 R HA 0.454 4.794 4.340 -0.000 0.000 0.319 57 R C -0.640 175.640 176.300 -0.034 0.000 0.984 57 R CA -0.436 55.574 56.100 -0.150 0.000 0.861 57 R CB 1.726 31.687 30.300 -0.564 0.000 1.104 57 R HN 0.901 nan 8.270 nan 0.000 0.451 58 Q N 3.620 123.425 119.800 0.008 0.000 2.331 58 Q HA 0.196 4.536 4.340 -0.000 0.000 0.257 58 Q C -1.471 174.494 176.000 -0.058 0.000 0.957 58 Q CA -0.374 55.451 55.803 0.036 0.000 0.923 58 Q CB 0.714 29.489 28.738 0.060 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.313 122.681 120.300 0.115 0.000 2.352 59 Y HA 0.337 4.887 4.550 -0.001 0.000 0.339 59 Y C -0.204 175.741 175.900 0.074 0.000 0.992 59 Y CA -0.757 57.410 58.100 0.112 0.000 1.100 59 Y CB 1.605 40.115 38.460 0.082 0.000 1.192 59 Y HN 0.602 nan 8.280 nan 0.000 0.458 60 D N 1.973 122.497 120.400 0.207 0.000 2.326 60 D HA 0.194 4.834 4.640 -0.000 0.000 0.251 60 D C -0.305 176.066 176.300 0.117 0.000 1.023 60 D CA -0.268 53.809 54.000 0.129 0.000 0.966 60 D CB 1.191 42.042 40.800 0.084 0.000 1.156 60 D HN 0.468 nan 8.370 nan 0.000 0.494 61 Q N 0.007 119.856 119.800 0.081 0.000 2.468 61 Q HA -0.158 4.182 4.340 -0.000 0.000 0.289 61 Q C -0.619 175.416 176.000 0.058 0.000 1.299 61 Q CA 0.604 56.443 55.803 0.061 0.000 0.838 61 Q CB -1.094 27.677 28.738 0.055 0.000 1.195 61 Q HN 0.413 nan 8.270 nan 0.000 0.456 62 I N 1.111 121.717 120.570 0.059 0.000 2.365 62 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 62 I C 1.192 177.324 176.117 0.025 0.000 1.004 62 I CA -0.698 60.624 61.300 0.037 0.000 1.311 62 I CB 0.933 38.953 38.000 0.034 0.000 1.401 62 I HN 0.093 nan 8.210 nan 0.000 0.491 63 I N 6.940 127.518 120.570 0.014 0.000 2.428 63 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 63 I C -0.007 176.115 176.117 0.007 0.000 1.019 63 I CA -0.268 61.039 61.300 0.013 0.000 1.351 63 I CB 1.523 39.530 38.000 0.011 0.000 1.412 63 I HN 0.443 nan 8.210 nan 0.000 0.513 64 I N 5.423 126.001 120.570 0.013 0.000 2.730 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.298 64 I C -0.733 175.397 176.117 0.021 0.000 1.089 64 I CA -0.378 60.929 61.300 0.012 0.000 1.041 64 I CB 2.324 40.333 38.000 0.014 0.000 1.235 64 I HN 0.608 nan 8.210 nan 0.000 0.423 65 E N 7.283 127.496 120.200 0.020 0.000 2.145 65 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 65 E C -1.562 175.063 176.600 0.042 0.000 0.906 65 E CA -0.604 55.815 56.400 0.033 0.000 0.761 65 E CB 1.326 31.038 29.700 0.020 0.000 1.116 65 E HN 0.502 nan 8.360 nan 0.000 0.408 66 I N 3.963 124.574 120.570 0.068 0.000 2.390 66 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 66 I C 0.366 176.542 176.117 0.098 0.000 1.016 66 I CA -0.406 60.929 61.300 0.059 0.000 1.151 66 I CB 1.651 39.673 38.000 0.037 0.000 1.293 66 I HN 0.810 nan 8.210 nan 0.000 0.458 67 A N 4.835 127.701 122.820 0.076 0.000 2.748 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.297 67 A C 1.487 179.176 177.584 0.176 0.000 1.508 67 A CA 1.051 53.149 52.037 0.102 0.000 0.799 67 A CB -1.824 17.225 19.000 0.082 0.000 1.011 67 A HN 1.790 nan 8.150 nan 0.000 0.500 68 G N -2.471 106.394 108.800 0.109 0.000 2.175 68 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 68 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 68 G C -0.089 174.781 174.900 -0.049 0.000 0.982 68 G CA 0.552 45.671 45.100 0.031 0.000 0.641 68 G HN 1.532 nan 8.290 nan 0.000 0.527 69 H N 1.026 120.097 119.070 0.002 0.000 2.511 69 H HA 0.404 4.959 4.556 -0.001 0.000 0.328 69 H C -0.010 175.320 175.328 0.002 0.000 1.044 69 H CA -0.488 55.561 56.048 0.002 0.000 1.212 69 H CB 1.159 30.923 29.762 0.003 0.000 1.428 69 H HN 0.257 nan 8.280 nan 0.000 0.483 70 K N 1.767 122.212 120.400 0.075 0.000 2.144 70 K HA 0.649 4.969 4.320 -0.000 0.000 0.270 70 K C -0.332 176.303 176.600 0.058 0.000 1.005 70 K CA -0.466 55.852 56.287 0.051 0.000 0.932 70 K CB 1.529 34.042 32.500 0.020 0.000 1.021 70 K HN 0.617 nan 8.250 nan 0.000 0.462 71 A N 2.077 124.923 122.820 0.044 0.000 2.568 71 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 71 A C -1.678 175.923 177.584 0.029 0.000 1.159 71 A CA -0.763 51.296 52.037 0.037 0.000 0.679 71 A CB 1.129 20.152 19.000 0.037 0.000 1.285 71 A HN 0.709 nan 8.150 nan 0.000 0.428 72 I N -1.036 119.551 120.570 0.028 0.000 2.802 72 I HA 0.727 4.896 4.170 -0.000 0.000 0.298 72 I C -0.036 176.099 176.117 0.030 0.000 1.176 72 I CA 0.331 61.648 61.300 0.028 0.000 1.025 72 I CB 2.238 40.253 38.000 0.026 0.000 1.243 72 I HN 1.453 nan 8.210 nan 0.000 0.424 73 G N 3.208 112.030 108.800 0.036 0.000 2.325 73 G HA2 0.239 4.198 3.960 -0.000 0.000 0.295 73 G HA3 0.239 4.198 3.960 -0.000 0.000 0.295 73 G C -1.382 173.551 174.900 0.054 0.000 1.274 73 G CA -0.583 44.541 45.100 0.040 0.000 0.857 73 G HN 0.487 nan 8.290 nan 0.000 0.499 74 T N 0.206 114.794 114.554 0.057 0.000 2.884 74 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 74 T C -0.129 174.618 174.700 0.078 0.000 0.998 74 T CA 0.040 62.186 62.100 0.078 0.000 1.124 74 T CB 1.298 70.207 68.868 0.068 0.000 0.931 74 T HN 0.642 nan 8.240 nan 0.000 0.531 75 V N 4.721 124.702 119.914 0.111 0.000 2.588 75 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 75 V C -0.255 175.928 176.094 0.148 0.000 1.042 75 V CA -0.917 61.442 62.300 0.099 0.000 0.877 75 V CB 1.727 33.590 31.823 0.067 0.000 0.996 75 V HN 0.703 nan 8.190 nan 0.000 0.425 76 L N 4.788 126.072 121.223 0.103 0.000 2.307 76 L HA 0.708 5.048 4.340 -0.000 0.000 0.282 76 L C -0.670 176.249 176.870 0.083 0.000 1.051 76 L CA -0.763 54.139 54.840 0.102 0.000 0.804 76 L CB 1.761 43.859 42.059 0.065 0.000 1.197 76 L HN 0.337 nan 8.230 nan 0.000 0.431 77 V N 1.933 121.901 119.914 0.090 0.000 2.487 77 V HA 0.944 5.064 4.120 -0.000 0.000 0.298 77 V C 0.321 176.413 176.094 -0.003 0.000 1.028 77 V CA -0.224 62.101 62.300 0.041 0.000 0.860 77 V CB 1.371 33.228 31.823 0.058 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 5.022 113.814 108.800 -0.014 0.000 2.325 78 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 78 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 78 G C -3.129 171.762 174.900 -0.016 0.000 1.274 78 G CA -0.424 44.662 45.100 -0.023 0.000 0.857 78 G HN 0.397 nan 8.290 nan 0.000 0.499 79 P HA 0.200 nan 4.420 nan 0.000 0.218 79 P C 0.242 177.539 177.300 -0.004 0.000 1.793 79 P CA 0.242 63.337 63.100 -0.008 0.000 0.941 79 P CB -0.079 31.618 31.700 -0.004 0.000 1.919 80 T N 2.057 116.607 114.554 -0.006 0.000 2.907 80 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 80 T C -1.135 173.560 174.700 -0.009 0.000 1.017 80 T CA -1.463 60.632 62.100 -0.008 0.000 1.118 80 T CB 0.430 69.293 68.868 -0.008 0.000 0.948 80 T HN 0.062 nan 8.240 nan 0.000 0.531 81 P HA 0.289 nan 4.420 nan 0.000 0.233 81 P C -0.472 176.822 177.300 -0.010 0.000 1.167 81 P CA 0.180 63.274 63.100 -0.010 0.000 0.770 81 P CB 0.210 31.903 31.700 -0.011 0.000 0.837 82 A N -0.344 122.469 122.820 -0.011 0.000 2.517 82 A HA 0.464 4.784 4.320 -0.000 0.000 0.297 82 A C -0.863 176.715 177.584 -0.010 0.000 1.050 82 A CA -0.725 51.306 52.037 -0.010 0.000 0.694 82 A CB 0.828 19.821 19.000 -0.012 0.000 1.277 82 A HN -0.182 nan 8.150 nan 0.000 0.400 83 N N 1.347 120.042 118.700 -0.009 0.000 2.497 83 N HA 0.367 5.106 4.740 -0.000 0.000 0.268 83 N C -0.777 174.729 175.510 -0.008 0.000 1.171 83 N CA 0.264 53.309 53.050 -0.008 0.000 0.948 83 N CB 0.771 39.253 38.487 -0.008 0.000 1.069 83 N HN 0.452 nan 8.380 nan 0.000 0.460 84 I N 3.527 124.093 120.570 -0.007 0.000 2.499 84 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 84 I C -0.271 175.843 176.117 -0.004 0.000 1.048 84 I CA -0.715 60.580 61.300 -0.007 0.000 1.062 84 I CB 1.610 39.604 38.000 -0.009 0.000 1.238 84 I HN 0.235 nan 8.210 nan 0.000 0.426 85 I N 5.606 126.173 120.570 -0.005 0.000 2.297 85 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 85 I C 0.916 177.030 176.117 -0.005 0.000 1.033 85 I CA -0.054 61.244 61.300 -0.003 0.000 1.253 85 I CB 0.586 38.584 38.000 -0.005 0.000 1.396 85 I HN 0.590 nan 8.210 nan 0.000 0.476 86 G N 5.762 114.561 108.800 -0.001 0.000 2.557 86 G HA2 0.403 4.363 3.960 -0.000 0.000 0.302 86 G HA3 0.403 4.363 3.960 -0.000 0.000 0.302 86 G C 0.856 175.756 174.900 -0.001 0.000 1.311 86 G CA -0.544 44.555 45.100 -0.002 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.132 120.632 120.500 -0.001 0.000 2.120 87 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 87 R C 2.380 178.683 176.300 0.004 0.000 1.123 87 R CA 1.404 57.504 56.100 -0.000 0.000 0.975 87 R CB -0.177 30.124 30.300 0.001 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.257 119.962 118.700 0.009 0.000 2.272 88 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 88 N C 1.480 176.998 175.510 0.013 0.000 1.014 88 N CA 1.456 54.514 53.050 0.014 0.000 0.870 88 N CB -0.173 38.325 38.487 0.020 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.328 120.901 121.223 0.011 0.000 2.470 89 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 89 L C 2.405 179.275 176.870 0.001 0.000 1.071 89 L CA -0.053 54.793 54.840 0.010 0.000 0.850 89 L CB -0.091 41.976 42.059 0.013 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.247 121.466 121.223 -0.006 0.000 2.079 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 90 L C 2.847 179.707 176.870 -0.018 0.000 1.081 90 L CA 2.023 56.852 54.840 -0.018 0.000 0.752 90 L CB -0.992 41.056 42.059 -0.019 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.510 111.040 114.554 -0.007 0.000 2.720 91 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 91 T C 1.839 176.538 174.700 -0.001 0.000 1.037 91 T CA 0.933 63.030 62.100 -0.005 0.000 1.144 91 T CB -0.259 68.610 68.868 0.001 0.000 0.864 91 T HN 0.247 nan 8.240 nan 0.000 0.444 92 Q N 1.354 121.157 119.800 0.005 0.000 2.224 92 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 92 Q C 2.453 178.466 176.000 0.021 0.000 0.970 92 Q CA 1.159 56.971 55.803 0.015 0.000 0.865 92 Q CB -0.472 28.279 28.738 0.021 0.000 0.922 92 Q HN 0.912 nan 8.270 nan 0.000 0.445 93 I N -3.895 116.676 120.570 0.002 0.000 3.793 93 I HA 0.331 4.501 4.170 -0.000 0.000 0.315 93 I C 0.816 176.898 176.117 -0.058 0.000 1.275 93 I CA 0.659 61.948 61.300 -0.018 0.000 1.214 93 I CB -0.169 37.781 38.000 -0.083 0.000 1.018 93 I HN 0.133 nan 8.210 nan 0.000 0.439 94 G N 1.730 110.512 108.800 -0.031 0.000 2.160 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 94 G C 0.310 175.181 174.900 -0.049 0.000 1.022 94 G CA 0.021 45.103 45.100 -0.030 0.000 0.741 94 G HN 0.943 nan 8.290 nan 0.000 0.508 95 A N 0.224 123.010 122.820 -0.057 0.000 2.401 95 A HA 0.829 5.149 4.320 -0.000 0.000 0.259 95 A C 0.764 178.328 177.584 -0.032 0.000 1.103 95 A CA 1.024 53.027 52.037 -0.056 0.000 0.789 95 A CB 0.550 19.515 19.000 -0.058 0.000 1.035 95 A HN 1.842 nan 8.150 nan 0.000 0.491 96 T N -0.055 114.483 114.554 -0.027 0.000 2.906 96 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 96 T C -0.769 173.930 174.700 -0.002 0.000 1.075 96 T CA -0.763 61.329 62.100 -0.014 0.000 1.005 96 T CB 1.061 69.918 68.868 -0.018 0.000 1.136 96 T HN 0.481 nan 8.240 nan 0.000 0.498 97 L N 2.457 123.691 121.223 0.019 0.000 2.292 97 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 97 L C -0.466 176.447 176.870 0.073 0.000 1.065 97 L CA -0.343 54.533 54.840 0.060 0.000 0.806 97 L CB 0.664 42.785 42.059 0.104 0.000 1.175 97 L HN 0.732 nan 8.230 nan 0.000 0.431 98 N N 5.222 123.979 118.700 0.095 0.000 2.295 98 N HA 0.630 5.369 4.740 -0.000 0.000 0.293 98 N C -1.242 174.365 175.510 0.161 0.000 1.040 98 N CA -0.180 52.889 53.050 0.033 0.000 0.840 98 N CB 2.382 40.867 38.487 -0.003 0.000 1.468 98 N HN 0.479 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 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