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 2aof_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 0.000 177.307 177.300 0.012 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 0.970 120.780 119.800 0.017 0.000 2.322 2 Q HA 0.666 5.006 4.340 -0.001 0.000 0.265 2 Q C -1.149 174.860 176.000 0.015 0.000 0.985 2 Q CA -0.679 55.131 55.803 0.011 0.000 0.849 2 Q CB 1.152 29.901 28.738 0.018 0.000 1.274 2 Q HN 0.415 nan 8.270 nan 0.000 0.449 3 I N 4.153 124.724 120.570 0.001 0.000 2.355 3 I HA 0.257 4.427 4.170 -0.001 0.000 0.288 3 I C 0.567 176.671 176.117 -0.022 0.000 0.999 3 I CA -0.714 60.587 61.300 0.001 0.000 1.163 3 I CB 1.705 39.701 38.000 -0.007 0.000 1.316 3 I HN 0.717 nan 8.210 nan 0.000 0.454 4 T N 3.654 118.203 114.554 -0.008 0.000 2.754 4 T HA 0.434 4.784 4.350 -0.001 0.000 0.286 4 T C 0.451 175.063 174.700 -0.146 0.000 0.997 4 T CA -0.469 61.573 62.100 -0.097 0.000 0.982 4 T CB 1.217 70.080 68.868 -0.008 0.000 1.027 4 T HN 0.499 nan 8.240 nan 0.000 0.529 5 L N -0.391 120.625 121.223 -0.347 0.000 3.168 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.277 5 L C 1.118 177.849 176.870 -0.232 0.000 1.245 5 L CA -0.580 54.107 54.840 -0.256 0.000 1.035 5 L CB -0.145 41.758 42.059 -0.259 0.000 1.399 5 L HN 0.773 nan 8.230 nan 0.000 0.580 6 W N 1.101 122.396 121.300 -0.007 0.000 2.374 6 W HA -0.110 4.549 4.660 -0.001 0.000 0.288 6 W C 1.036 177.550 176.519 -0.009 0.000 1.218 6 W CA 0.292 57.632 57.345 -0.008 0.000 1.245 6 W CB 0.075 29.532 29.460 -0.005 0.000 1.126 6 W HN -0.011 nan 8.180 nan 0.000 0.545 7 K N -0.899 119.611 120.400 0.183 0.000 2.378 7 K HA 0.374 4.694 4.320 -0.001 0.000 0.244 7 K C -0.381 176.246 176.600 0.046 0.000 1.039 7 K CA -0.996 55.353 56.287 0.103 0.000 0.863 7 K CB 0.847 33.404 32.500 0.096 0.000 1.326 7 K HN -0.309 nan 8.250 nan 0.000 0.460 8 R N 2.069 122.587 120.500 0.030 0.000 2.522 8 R HA 0.077 4.417 4.340 -0.001 0.000 0.284 8 R C -1.937 174.368 176.300 0.008 0.000 1.032 8 R CA -1.043 55.062 56.100 0.010 0.000 1.049 8 R CB -0.062 30.242 30.300 0.007 0.000 0.956 8 R HN 0.335 nan 8.270 nan 0.000 0.422 9 P HA 0.083 nan 4.420 nan 0.000 0.247 9 P C -0.802 176.496 177.300 -0.002 0.000 1.756 9 P CA 0.124 63.221 63.100 -0.004 0.000 1.117 9 P CB 0.229 31.919 31.700 -0.017 0.000 1.869 10 L N 3.579 124.805 121.223 0.005 0.000 2.307 10 L HA 0.568 4.907 4.340 -0.001 0.000 0.282 10 L C 0.857 177.731 176.870 0.008 0.000 1.051 10 L CA -0.902 53.941 54.840 0.005 0.000 0.804 10 L CB 1.675 43.738 42.059 0.007 0.000 1.197 10 L HN 0.139 nan 8.230 nan 0.000 0.431 11 V N -0.966 118.952 119.914 0.006 0.000 3.130 11 V HA 0.609 4.729 4.120 -0.001 0.000 0.310 11 V C -0.135 175.965 176.094 0.011 0.000 1.158 11 V CA -0.646 61.660 62.300 0.011 0.000 1.029 11 V CB 1.897 33.727 31.823 0.012 0.000 1.057 11 V HN 0.647 nan 8.190 nan 0.000 0.436 12 T N 4.139 118.702 114.554 0.015 0.000 2.856 12 T HA 0.680 5.030 4.350 -0.001 0.000 0.292 12 T C -0.002 174.707 174.700 0.015 0.000 0.980 12 T CA 0.132 62.239 62.100 0.012 0.000 1.091 12 T CB 0.566 69.442 68.868 0.012 0.000 0.936 12 T HN 0.974 nan 8.240 nan 0.000 0.503 13 I N -0.483 120.092 120.570 0.009 0.000 2.846 13 I HA 0.744 4.913 4.170 -0.001 0.000 0.307 13 I C -0.730 175.389 176.117 0.003 0.000 1.053 13 I CA -1.225 60.081 61.300 0.009 0.000 1.050 13 I CB 2.232 40.235 38.000 0.005 0.000 1.239 13 I HN 0.316 nan 8.210 nan 0.000 0.439 14 K N 5.037 125.439 120.400 0.003 0.000 2.413 14 K HA 0.690 5.009 4.320 -0.001 0.000 0.257 14 K C -1.712 174.883 176.600 -0.008 0.000 0.946 14 K CA -0.729 55.556 56.287 -0.004 0.000 0.823 14 K CB 2.154 34.653 32.500 -0.002 0.000 1.109 14 K HN 0.788 nan 8.250 nan 0.000 0.427 15 I N 1.860 122.419 120.570 -0.018 0.000 2.644 15 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 15 I C 0.271 176.363 176.117 -0.042 0.000 1.180 15 I CA 0.094 61.376 61.300 -0.029 0.000 1.040 15 I CB 1.784 39.764 38.000 -0.033 0.000 1.255 15 I HN 0.839 nan 8.210 nan 0.000 0.422 16 G N 4.545 113.317 108.800 -0.048 0.000 2.225 16 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.267 16 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.267 16 G C 1.062 175.938 174.900 -0.041 0.000 1.024 16 G CA 0.523 45.587 45.100 -0.058 0.000 0.784 16 G HN 2.154 nan 8.290 nan 0.000 0.507 17 G N -2.063 106.720 108.800 -0.029 0.000 2.162 17 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 17 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 17 G C 0.183 175.071 174.900 -0.020 0.000 0.976 17 G CA 1.207 46.294 45.100 -0.021 0.000 0.655 17 G HN 1.200 nan 8.290 nan 0.000 0.533 18 Q N -0.673 119.113 119.800 -0.024 0.000 2.342 18 Q HA 0.715 5.055 4.340 -0.001 0.000 0.267 18 Q C -0.002 175.988 176.000 -0.017 0.000 1.038 18 Q CA -0.817 54.973 55.803 -0.022 0.000 0.832 18 Q CB 1.986 30.707 28.738 -0.028 0.000 1.323 18 Q HN 0.313 nan 8.270 nan 0.000 0.448 19 L N 2.186 123.402 121.223 -0.013 0.000 2.312 19 L HA 0.501 4.841 4.340 -0.001 0.000 0.281 19 L C -0.134 176.730 176.870 -0.010 0.000 1.070 19 L CA -0.177 54.658 54.840 -0.009 0.000 0.805 19 L CB 0.739 42.795 42.059 -0.005 0.000 1.174 19 L HN 0.425 nan 8.230 nan 0.000 0.434 20 K N 1.931 122.326 120.400 -0.008 0.000 2.509 20 K HA 0.465 4.785 4.320 -0.001 0.000 0.266 20 K C -1.283 175.315 176.600 -0.004 0.000 0.987 20 K CA -1.057 55.225 56.287 -0.008 0.000 0.868 20 K CB 2.350 34.843 32.500 -0.013 0.000 1.421 20 K HN 0.337 nan 8.250 nan 0.000 0.444 21 E N 0.776 120.974 120.200 -0.004 0.000 2.216 21 E HA 0.573 4.923 4.350 -0.001 0.000 0.279 21 E C -1.041 175.557 176.600 -0.003 0.000 0.997 21 E CA -0.484 55.915 56.400 -0.001 0.000 0.817 21 E CB 1.905 31.605 29.700 0.000 0.000 1.096 21 E HN 0.660 nan 8.360 nan 0.000 0.393 22 A N 2.353 125.172 122.820 -0.002 0.000 2.539 22 A HA 0.536 4.856 4.320 -0.001 0.000 0.296 22 A C -1.445 176.137 177.584 -0.004 0.000 1.073 22 A CA -0.735 51.300 52.037 -0.004 0.000 0.700 22 A CB 1.213 20.210 19.000 -0.004 0.000 1.296 22 A HN 0.428 nan 8.150 nan 0.000 0.405 23 L N 1.721 122.940 121.223 -0.006 0.000 2.276 23 L HA 0.522 4.862 4.340 -0.001 0.000 0.286 23 L C -0.658 176.205 176.870 -0.012 0.000 1.061 23 L CA -0.191 54.644 54.840 -0.009 0.000 0.807 23 L CB 0.535 42.588 42.059 -0.011 0.000 1.177 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.186 126.400 121.223 -0.014 0.000 2.385 24 L HA 0.249 4.589 4.340 -0.001 0.000 0.281 24 L C -0.380 176.477 176.870 -0.021 0.000 1.106 24 L CA 0.043 54.872 54.840 -0.019 0.000 0.856 24 L CB 0.166 42.212 42.059 -0.023 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 1.966 122.355 120.400 -0.020 0.000 2.420 25 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 25 D C 1.185 177.473 176.300 -0.020 0.000 1.185 25 D CA -0.394 53.593 54.000 -0.021 0.000 0.904 25 D CB 1.382 42.170 40.800 -0.020 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.334 114.207 114.554 -0.022 0.000 3.007 26 T HA 0.007 4.357 4.350 -0.001 0.000 0.270 26 T C 1.667 176.357 174.700 -0.017 0.000 1.107 26 T CA 0.715 62.805 62.100 -0.017 0.000 1.118 26 T CB 0.048 68.907 68.868 -0.015 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.527 109.313 108.800 -0.023 0.000 3.088 27 G HA2 0.520 4.480 3.960 -0.001 0.000 0.212 27 G HA3 0.520 4.480 3.960 -0.001 0.000 0.212 27 G C 0.351 175.236 174.900 -0.024 0.000 1.173 27 G CA 0.003 45.089 45.100 -0.025 0.000 0.779 27 G HN 0.819 nan 8.290 nan 0.000 0.540 28 A N 0.213 123.021 122.820 -0.020 0.000 2.303 28 A HA 0.556 4.876 4.320 -0.001 0.000 0.320 28 A C 0.583 178.162 177.584 -0.009 0.000 1.192 28 A CA -0.515 51.512 52.037 -0.018 0.000 0.821 28 A CB 1.070 20.060 19.000 -0.016 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.816 121.213 120.400 -0.005 0.000 2.144 29 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 29 D C -0.060 176.245 176.300 0.008 0.000 0.978 29 D CA 1.578 55.580 54.000 0.003 0.000 0.833 29 D CB 0.254 41.059 40.800 0.008 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.626 119.780 120.400 0.009 0.000 2.423 30 D HA 0.246 4.886 4.640 -0.001 0.000 0.235 30 D C -0.387 175.921 176.300 0.014 0.000 1.011 30 D CA -0.355 53.655 54.000 0.017 0.000 0.963 30 D CB 1.647 42.463 40.800 0.026 0.000 1.349 30 D HN -0.271 nan 8.370 nan 0.000 0.508 31 T N 0.628 115.195 114.554 0.020 0.000 2.771 31 T HA 0.446 4.796 4.350 -0.001 0.000 0.291 31 T C -0.097 174.616 174.700 0.022 0.000 0.954 31 T CA -0.436 61.675 62.100 0.017 0.000 1.045 31 T CB 0.738 69.618 68.868 0.019 0.000 0.917 31 T HN 0.064 nan 8.240 nan 0.000 0.484 32 V N 5.329 125.250 119.914 0.013 0.000 2.577 32 V HA 0.533 4.653 4.120 -0.001 0.000 0.303 32 V C -0.645 175.452 176.094 0.004 0.000 1.042 32 V CA -0.969 61.340 62.300 0.014 0.000 0.872 32 V CB 1.685 33.513 31.823 0.009 0.000 0.998 32 V HN 0.702 nan 8.190 nan 0.000 0.423 33 I N 3.181 123.753 120.570 0.003 0.000 2.646 33 I HA 0.437 4.607 4.170 -0.001 0.000 0.299 33 I C 0.615 176.724 176.117 -0.014 0.000 1.036 33 I CA -0.664 60.630 61.300 -0.009 0.000 1.074 33 I CB 2.165 40.153 38.000 -0.019 0.000 1.258 33 I HN 0.922 nan 8.210 nan 0.000 0.430 34 E N 4.492 124.681 120.200 -0.018 0.000 2.442 34 E HA 0.009 4.358 4.350 -0.001 0.000 0.260 34 E C -0.540 176.041 176.600 -0.032 0.000 1.148 34 E CA -0.462 55.925 56.400 -0.021 0.000 0.976 34 E CB 0.612 30.300 29.700 -0.020 0.000 0.967 34 E HN 0.326 nan 8.360 nan 0.000 0.454 35 E N 1.395 121.574 120.200 -0.034 0.000 2.529 35 E HA 0.010 4.360 4.350 -0.001 0.000 0.259 35 E C 0.139 176.707 176.600 -0.052 0.000 0.966 35 E CA 0.800 57.173 56.400 -0.045 0.000 0.937 35 E CB 0.222 29.897 29.700 -0.042 0.000 0.923 35 E HN 0.522 nan 8.360 nan 0.000 0.468 36 M N -0.684 118.873 119.600 -0.073 0.000 2.732 36 M HA 0.323 4.803 4.480 -0.001 0.000 0.272 36 M C -0.706 175.521 176.300 -0.122 0.000 1.203 36 M CA -0.874 54.375 55.300 -0.086 0.000 0.841 36 M CB 1.818 34.365 32.600 -0.088 0.000 1.685 36 M HN 0.105 nan 8.290 nan 0.000 0.492 37 S N 1.117 116.747 115.700 -0.117 0.000 2.545 37 S HA 0.781 5.250 4.470 -0.001 0.000 0.275 37 S C -0.923 173.537 174.600 -0.234 0.000 1.299 37 S CA -0.528 57.589 58.200 -0.139 0.000 1.048 37 S CB 0.245 63.402 63.200 -0.072 0.000 0.938 37 S HN 0.578 nan 8.310 nan 0.000 0.496 38 L N 5.257 126.244 121.223 -0.393 0.000 2.371 38 L HA 0.595 4.935 4.340 -0.001 0.000 0.262 38 L C -2.053 174.673 176.870 -0.239 0.000 1.006 38 L CA -2.235 52.326 54.840 -0.466 0.000 0.818 38 L CB 2.349 43.843 42.059 -0.942 0.000 1.354 38 L HN 0.540 nan 8.230 nan 0.000 0.415 39 P HA 0.396 nan 4.420 nan 0.000 0.274 39 P C -0.025 177.389 177.300 0.189 0.000 1.231 39 P CA 0.274 63.408 63.100 0.055 0.000 0.790 39 P CB 1.294 33.012 31.700 0.030 0.000 0.951 40 G N 1.480 110.412 108.800 0.219 0.000 2.610 40 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.304 40 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.304 40 G C -0.669 174.408 174.900 0.296 0.000 1.309 40 G CA -0.444 44.791 45.100 0.226 0.000 0.906 40 G HN 0.929 nan 8.290 nan 0.000 0.521 41 R N -0.256 120.346 120.500 0.170 0.000 2.615 41 R HA 0.732 5.072 4.340 -0.001 0.000 0.270 41 R C 0.499 176.818 176.300 0.031 0.000 1.081 41 R CA 0.002 56.126 56.100 0.040 0.000 1.154 41 R CB 0.799 31.072 30.300 -0.045 0.000 1.063 41 R HN 1.272 nan 8.270 nan 0.000 0.519 42 W N 0.009 121.163 121.300 -0.242 0.000 3.062 42 W HA 0.555 5.216 4.660 0.001 0.000 0.336 42 W C -1.719 174.646 176.519 -0.255 0.000 1.224 42 W CA -1.275 55.795 57.345 -0.459 0.000 1.159 42 W CB 1.067 29.893 29.460 -1.056 0.000 1.454 42 W HN 0.786 nan 8.180 nan 0.000 0.569 43 K N 1.120 121.545 120.400 0.042 0.000 2.477 43 K HA 0.617 4.936 4.320 -0.001 0.000 0.255 43 K C -2.968 173.781 176.600 0.248 0.000 0.952 43 K CA -1.837 54.438 56.287 -0.020 0.000 0.826 43 K CB 2.653 35.103 32.500 -0.083 0.000 1.331 43 K HN 0.004 nan 8.250 nan 0.000 0.437 44 P HA 0.183 nan 4.420 nan 0.000 0.274 44 P C -1.322 176.048 177.300 0.117 0.000 1.231 44 P CA -0.322 62.918 63.100 0.234 0.000 0.790 44 P CB 0.971 32.797 31.700 0.210 0.000 0.951 45 K N 1.476 121.937 120.400 0.102 0.000 2.527 45 K HA 0.510 4.829 4.320 -0.001 0.000 0.260 45 K C -0.966 175.687 176.600 0.087 0.000 0.937 45 K CA -0.684 55.651 56.287 0.081 0.000 0.826 45 K CB 1.682 34.230 32.500 0.080 0.000 1.359 45 K HN 0.396 nan 8.250 nan 0.000 0.434 46 M N 5.402 125.060 119.600 0.097 0.000 2.268 46 M HA 0.458 4.938 4.480 -0.001 0.000 0.344 46 M C -0.248 176.204 176.300 0.254 0.000 1.106 46 M CA -0.913 54.482 55.300 0.158 0.000 1.010 46 M CB 1.147 33.804 32.600 0.095 0.000 1.649 46 M HN 0.551 nan 8.290 nan 0.000 0.443 47 I N -0.674 120.057 120.570 0.269 0.000 2.689 47 I HA 1.042 5.212 4.170 -0.001 0.000 0.299 47 I C -0.382 175.724 176.117 -0.018 0.000 1.059 47 I CA -0.722 60.676 61.300 0.164 0.000 1.055 47 I CB 2.367 40.403 38.000 0.060 0.000 1.243 47 I HN 0.675 nan 8.210 nan 0.000 0.425 48 G N 1.788 110.357 108.800 -0.385 0.000 2.605 48 G HA2 0.858 4.818 3.960 -0.001 0.000 0.296 48 G HA3 0.858 4.818 3.960 -0.001 0.000 0.296 48 G C -0.803 173.787 174.900 -0.516 0.000 1.304 48 G CA -0.491 44.004 45.100 -1.008 0.000 0.941 48 G HN 1.194 nan 8.290 nan 0.000 0.475 49 G N -1.071 107.455 108.800 -0.455 0.000 2.474 49 G HA2 0.385 4.345 3.960 -0.001 0.000 0.234 49 G HA3 0.385 4.345 3.960 -0.001 0.000 0.234 49 G C -0.937 173.852 174.900 -0.185 0.000 1.204 49 G CA -0.853 44.099 45.100 -0.247 0.000 0.939 49 G HN 0.733 nan 8.290 nan 0.000 0.491 50 I N 1.964 122.466 120.570 -0.114 0.000 2.710 50 I HA 0.308 4.478 4.170 -0.001 0.000 0.286 50 I C 1.631 177.705 176.117 -0.072 0.000 1.181 50 I CA 2.071 63.324 61.300 -0.078 0.000 1.430 50 I CB 0.828 38.795 38.000 -0.054 0.000 1.367 50 I HN 1.509 nan 8.210 nan 0.000 0.577 51 G N 3.559 112.328 108.800 -0.051 0.000 2.199 51 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.254 51 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.254 51 G C 0.578 175.464 174.900 -0.024 0.000 0.982 51 G CA -0.059 45.024 45.100 -0.029 0.000 0.632 51 G HN 1.592 nan 8.290 nan 0.000 0.529 52 G N -1.358 107.399 108.800 -0.072 0.000 2.416 52 G HA2 0.322 4.282 3.960 -0.001 0.000 0.203 52 G HA3 0.322 4.282 3.960 -0.001 0.000 0.203 52 G C -0.412 174.392 174.900 -0.159 0.000 1.227 52 G CA -0.117 44.968 45.100 -0.025 0.000 1.041 52 G HN 1.166 nan 8.290 nan 0.000 0.546 53 F N 0.938 120.890 119.950 0.004 0.000 2.507 53 F HA 0.812 5.338 4.527 -0.001 0.000 0.327 53 F C 1.000 176.803 175.800 0.005 0.000 1.068 53 F CA -0.377 57.626 58.000 0.005 0.000 0.965 53 F CB 1.836 40.840 39.000 0.007 0.000 1.192 53 F HN 0.662 nan 8.300 nan 0.000 0.476 54 I N -0.795 119.883 120.570 0.180 0.000 2.892 54 I HA 0.575 4.745 4.170 -0.001 0.000 0.306 54 I C -1.101 175.085 176.117 0.116 0.000 1.078 54 I CA -1.135 60.232 61.300 0.112 0.000 1.032 54 I CB 2.209 40.242 38.000 0.054 0.000 1.229 54 I HN 0.457 nan 8.210 nan 0.000 0.435 55 K N 3.862 124.309 120.400 0.079 0.000 2.201 55 K HA 0.653 4.973 4.320 -0.001 0.000 0.278 55 K C -0.811 175.814 176.600 0.041 0.000 1.027 55 K CA -0.564 55.762 56.287 0.065 0.000 0.909 55 K CB 1.507 34.038 32.500 0.052 0.000 1.062 55 K HN 0.677 nan 8.250 nan 0.000 0.465 56 V N 0.723 120.663 119.914 0.044 0.000 3.141 56 V HA 0.624 4.743 4.120 -0.001 0.000 0.312 56 V C -0.967 175.133 176.094 0.009 0.000 1.157 56 V CA -1.276 61.035 62.300 0.018 0.000 1.041 56 V CB 1.779 33.624 31.823 0.037 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.466 121.934 120.500 -0.053 0.000 2.294 57 R HA 0.492 4.832 4.340 -0.001 0.000 0.319 57 R C -0.678 175.618 176.300 -0.006 0.000 0.984 57 R CA -0.431 55.600 56.100 -0.115 0.000 0.861 57 R CB 1.708 31.677 30.300 -0.551 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.413 123.231 119.800 0.031 0.000 2.340 58 Q HA 0.217 4.556 4.340 -0.001 0.000 0.259 58 Q C -1.488 174.498 176.000 -0.023 0.000 0.964 58 Q CA -0.486 55.350 55.803 0.056 0.000 0.900 58 Q CB 0.759 29.538 28.738 0.069 0.000 1.228 58 Q HN 0.517 nan 8.270 nan 0.000 0.449 59 Y N 2.395 122.769 120.300 0.124 0.000 2.335 59 Y HA 0.330 4.879 4.550 -0.001 0.000 0.338 59 Y C -0.176 175.771 175.900 0.078 0.000 0.977 59 Y CA -0.742 57.430 58.100 0.120 0.000 1.114 59 Y CB 1.481 39.995 38.460 0.089 0.000 1.182 59 Y HN 0.583 nan 8.280 nan 0.000 0.463 60 D N 2.358 122.881 120.400 0.204 0.000 2.268 60 D HA 0.178 4.818 4.640 -0.001 0.000 0.249 60 D C -0.332 176.038 176.300 0.117 0.000 1.008 60 D CA -0.300 53.776 54.000 0.128 0.000 0.939 60 D CB 1.210 42.060 40.800 0.083 0.000 1.170 60 D HN 0.513 nan 8.370 nan 0.000 0.468 61 Q N 0.102 119.951 119.800 0.081 0.000 2.463 61 Q HA -0.166 4.174 4.340 -0.001 0.000 0.299 61 Q C -0.582 175.455 176.000 0.061 0.000 1.353 61 Q CA 0.604 56.444 55.803 0.062 0.000 0.828 61 Q CB -1.101 27.670 28.738 0.055 0.000 1.157 61 Q HN 0.395 nan 8.270 nan 0.000 0.436 62 I N 1.208 121.815 120.570 0.061 0.000 2.331 62 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 62 I C 1.098 177.230 176.117 0.025 0.000 0.998 62 I CA -0.794 60.529 61.300 0.039 0.000 1.267 62 I CB 1.061 39.081 38.000 0.033 0.000 1.386 62 I HN 0.136 nan 8.210 nan 0.000 0.476 63 I N 7.001 127.580 120.570 0.015 0.000 2.428 63 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 63 I C 0.059 176.180 176.117 0.007 0.000 1.019 63 I CA -0.127 61.181 61.300 0.013 0.000 1.351 63 I CB 1.416 39.422 38.000 0.011 0.000 1.412 63 I HN 0.456 nan 8.210 nan 0.000 0.513 64 I N 5.371 125.948 120.570 0.012 0.000 2.769 64 I HA 0.356 4.526 4.170 -0.001 0.000 0.298 64 I C -0.992 175.138 176.117 0.020 0.000 1.128 64 I CA -0.432 60.875 61.300 0.011 0.000 1.031 64 I CB 2.298 40.305 38.000 0.012 0.000 1.235 64 I HN 0.586 nan 8.210 nan 0.000 0.423 65 E N 7.102 127.315 120.200 0.020 0.000 2.176 65 E HA 0.505 4.855 4.350 -0.001 0.000 0.267 65 E C -1.594 175.030 176.600 0.041 0.000 0.893 65 E CA -0.663 55.757 56.400 0.033 0.000 0.761 65 E CB 1.663 31.376 29.700 0.020 0.000 1.133 65 E HN 0.489 nan 8.360 nan 0.000 0.409 66 I N 3.298 123.909 120.570 0.068 0.000 2.411 66 I HA 0.282 4.452 4.170 -0.001 0.000 0.284 66 I C 0.355 176.532 176.117 0.101 0.000 1.012 66 I CA -0.458 60.877 61.300 0.059 0.000 1.119 66 I CB 1.715 39.736 38.000 0.036 0.000 1.261 66 I HN 0.765 nan 8.210 nan 0.000 0.448 67 A N 4.877 127.744 122.820 0.078 0.000 2.596 67 A HA -0.099 4.221 4.320 -0.001 0.000 0.300 67 A C 1.502 179.186 177.584 0.167 0.000 1.495 67 A CA 1.103 53.202 52.037 0.103 0.000 0.769 67 A CB -1.757 17.299 19.000 0.093 0.000 1.047 67 A HN 1.801 nan 8.150 nan 0.000 0.436 68 G N -2.126 106.731 108.800 0.096 0.000 2.195 68 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 68 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 68 G C -0.053 174.809 174.900 -0.064 0.000 0.984 68 G CA 0.549 45.657 45.100 0.013 0.000 0.633 68 G HN 1.506 nan 8.290 nan 0.000 0.525 69 H N 0.778 119.848 119.070 0.001 0.000 2.511 69 H HA 0.464 5.019 4.556 -0.001 0.000 0.328 69 H C -0.168 175.161 175.328 0.002 0.000 1.044 69 H CA -0.579 55.470 56.048 0.002 0.000 1.212 69 H CB 1.419 31.183 29.762 0.002 0.000 1.428 69 H HN 0.072 nan 8.280 nan 0.000 0.483 70 K N 1.681 122.128 120.400 0.079 0.000 2.218 70 K HA 0.578 4.898 4.320 -0.001 0.000 0.276 70 K C -0.373 176.263 176.600 0.059 0.000 1.022 70 K CA -0.307 56.011 56.287 0.051 0.000 0.946 70 K CB 1.380 33.893 32.500 0.021 0.000 1.000 70 K HN 0.694 nan 8.250 nan 0.000 0.468 71 A N 2.301 125.148 122.820 0.044 0.000 2.593 71 A HA 0.771 5.090 4.320 -0.001 0.000 0.290 71 A C -1.563 176.038 177.584 0.029 0.000 1.126 71 A CA -0.735 51.324 52.037 0.037 0.000 0.695 71 A CB 1.069 20.091 19.000 0.037 0.000 1.290 71 A HN 0.693 nan 8.150 nan 0.000 0.414 72 I N -0.256 120.331 120.570 0.027 0.000 2.647 72 I HA 0.775 4.944 4.170 -0.001 0.000 0.295 72 I C 0.114 176.249 176.117 0.030 0.000 1.078 72 I CA 0.242 61.559 61.300 0.028 0.000 1.048 72 I CB 2.201 40.217 38.000 0.027 0.000 1.239 72 I HN 1.307 nan 8.210 nan 0.000 0.421 73 G N 3.379 112.200 108.800 0.036 0.000 2.325 73 G HA2 0.218 4.177 3.960 -0.001 0.000 0.295 73 G HA3 0.218 4.177 3.960 -0.001 0.000 0.295 73 G C -1.365 173.567 174.900 0.054 0.000 1.274 73 G CA -0.600 44.524 45.100 0.040 0.000 0.857 73 G HN 0.473 nan 8.290 nan 0.000 0.499 74 T N 0.231 114.820 114.554 0.058 0.000 2.884 74 T HA 0.521 4.871 4.350 -0.001 0.000 0.298 74 T C -0.180 174.567 174.700 0.079 0.000 0.998 74 T CA 0.046 62.194 62.100 0.079 0.000 1.124 74 T CB 1.288 70.198 68.868 0.071 0.000 0.931 74 T HN 0.627 nan 8.240 nan 0.000 0.531 75 V N 4.943 124.924 119.914 0.112 0.000 2.531 75 V HA 0.431 4.551 4.120 -0.001 0.000 0.301 75 V C -0.261 175.926 176.094 0.154 0.000 1.034 75 V CA -0.896 61.463 62.300 0.099 0.000 0.865 75 V CB 1.667 33.527 31.823 0.061 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 4.954 126.242 121.223 0.107 0.000 2.307 76 L HA 0.717 5.056 4.340 -0.001 0.000 0.282 76 L C -0.653 176.270 176.870 0.089 0.000 1.051 76 L CA -0.784 54.122 54.840 0.111 0.000 0.804 76 L CB 1.762 43.864 42.059 0.071 0.000 1.197 76 L HN 0.330 nan 8.230 nan 0.000 0.431 77 V N 1.904 121.878 119.914 0.099 0.000 2.487 77 V HA 0.940 5.060 4.120 -0.001 0.000 0.298 77 V C 0.314 176.410 176.094 0.003 0.000 1.028 77 V CA -0.206 62.122 62.300 0.046 0.000 0.860 77 V CB 1.341 33.201 31.823 0.062 0.000 0.991 77 V HN 1.035 nan 8.190 nan 0.000 0.427 78 G N 5.182 113.976 108.800 -0.010 0.000 2.325 78 G HA2 0.404 4.364 3.960 -0.001 0.000 0.295 78 G HA3 0.404 4.364 3.960 -0.001 0.000 0.295 78 G C -3.140 171.752 174.900 -0.013 0.000 1.274 78 G CA -0.423 44.666 45.100 -0.019 0.000 0.857 78 G HN 0.393 nan 8.290 nan 0.000 0.499 79 P HA 0.208 nan 4.420 nan 0.000 0.218 79 P C 0.238 177.535 177.300 -0.004 0.000 1.793 79 P CA 0.215 63.311 63.100 -0.007 0.000 0.941 79 P CB -0.042 31.656 31.700 -0.003 0.000 1.919 80 T N 1.936 116.486 114.554 -0.006 0.000 2.907 80 T HA 0.230 4.580 4.350 -0.001 0.000 0.298 80 T C -1.163 173.531 174.700 -0.009 0.000 1.017 80 T CA -1.436 60.660 62.100 -0.007 0.000 1.118 80 T CB 0.425 69.288 68.868 -0.008 0.000 0.948 80 T HN 0.049 nan 8.240 nan 0.000 0.531 81 P HA 0.284 nan 4.420 nan 0.000 0.233 81 P C -0.454 176.840 177.300 -0.010 0.000 1.167 81 P CA 0.216 63.310 63.100 -0.010 0.000 0.770 81 P CB 0.237 31.930 31.700 -0.011 0.000 0.837 82 A N -0.473 122.340 122.820 -0.011 0.000 2.520 82 A HA 0.487 4.806 4.320 -0.001 0.000 0.298 82 A C -0.887 176.691 177.584 -0.010 0.000 1.051 82 A CA -0.716 51.315 52.037 -0.011 0.000 0.690 82 A CB 0.841 19.834 19.000 -0.011 0.000 1.281 82 A HN -0.191 nan 8.150 nan 0.000 0.402 83 N N 1.184 119.879 118.700 -0.009 0.000 2.497 83 N HA 0.451 5.191 4.740 -0.001 0.000 0.268 83 N C -0.481 175.024 175.510 -0.008 0.000 1.171 83 N CA 0.364 53.409 53.050 -0.009 0.000 0.948 83 N CB 0.677 39.158 38.487 -0.009 0.000 1.069 83 N HN 0.743 nan 8.380 nan 0.000 0.460 84 I N -0.996 119.570 120.570 -0.007 0.000 2.533 84 I HA 0.489 4.658 4.170 -0.001 0.000 0.290 84 I C -0.888 175.227 176.117 -0.005 0.000 1.056 84 I CA -0.927 60.368 61.300 -0.008 0.000 1.057 84 I CB 1.654 39.647 38.000 -0.011 0.000 1.240 84 I HN 0.084 nan 8.210 nan 0.000 0.423 85 I N 5.418 125.984 120.570 -0.006 0.000 2.297 85 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 85 I C 0.937 177.050 176.117 -0.006 0.000 1.033 85 I CA 0.082 61.380 61.300 -0.004 0.000 1.253 85 I CB 0.387 38.383 38.000 -0.006 0.000 1.396 85 I HN 0.926 nan 8.210 nan 0.000 0.476 86 G N 5.803 114.602 108.800 -0.002 0.000 2.568 86 G HA2 0.392 4.351 3.960 -0.001 0.000 0.293 86 G HA3 0.392 4.351 3.960 -0.001 0.000 0.293 86 G C 0.860 175.759 174.900 -0.002 0.000 1.347 86 G CA -0.527 44.571 45.100 -0.003 0.000 1.039 86 G HN 0.553 nan 8.290 nan 0.000 0.523 87 R N 0.162 120.661 120.500 -0.002 0.000 2.152 87 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 87 R C 2.360 178.661 176.300 0.002 0.000 1.117 87 R CA 1.355 57.454 56.100 -0.002 0.000 0.981 87 R CB -0.167 30.133 30.300 -0.001 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.180 119.884 118.700 0.008 0.000 2.272 88 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 88 N C 1.466 176.983 175.510 0.012 0.000 1.014 88 N CA 1.410 54.467 53.050 0.012 0.000 0.870 88 N CB -0.153 38.346 38.487 0.019 0.000 0.975 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.308 120.920 121.223 0.008 0.000 2.537 89 L HA 0.236 4.576 4.340 -0.001 0.000 0.224 89 L C 2.362 179.230 176.870 -0.004 0.000 1.065 89 L CA -0.064 54.781 54.840 0.007 0.000 0.860 89 L CB -0.062 42.003 42.059 0.010 0.000 1.086 89 L HN -0.038 nan 8.230 nan 0.000 0.482 90 L N 0.179 121.396 121.223 -0.010 0.000 2.079 90 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 90 L C 2.825 179.680 176.870 -0.024 0.000 1.081 90 L CA 2.017 56.843 54.840 -0.023 0.000 0.752 90 L CB -1.071 40.974 42.059 -0.023 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.518 111.029 114.554 -0.012 0.000 2.788 91 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 91 T C 1.831 176.527 174.700 -0.007 0.000 1.044 91 T CA 0.898 62.992 62.100 -0.009 0.000 1.139 91 T CB -0.257 68.610 68.868 -0.001 0.000 0.867 91 T HN 0.250 nan 8.240 nan 0.000 0.454 92 Q N 1.315 121.115 119.800 -0.001 0.000 2.291 92 Q HA 0.128 4.467 4.340 -0.001 0.000 0.205 92 Q C 2.402 178.410 176.000 0.013 0.000 0.970 92 Q CA 1.035 56.844 55.803 0.010 0.000 0.876 92 Q CB -0.460 28.288 28.738 0.018 0.000 0.935 92 Q HN 0.917 nan 8.270 nan 0.000 0.455 93 I N -4.135 116.426 120.570 -0.015 0.000 3.793 93 I HA 0.359 4.528 4.170 -0.001 0.000 0.315 93 I C 0.849 176.911 176.117 -0.092 0.000 1.275 93 I CA 0.603 61.871 61.300 -0.053 0.000 1.214 93 I CB -0.037 37.882 38.000 -0.134 0.000 1.018 93 I HN 0.110 nan 8.210 nan 0.000 0.439 94 G N 1.679 110.451 108.800 -0.048 0.000 2.147 94 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 94 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 94 G C 0.338 175.203 174.900 -0.059 0.000 1.005 94 G CA 0.008 45.083 45.100 -0.041 0.000 0.713 94 G HN 0.947 nan 8.290 nan 0.000 0.515 95 A N 0.292 123.071 122.820 -0.068 0.000 2.409 95 A HA 0.789 5.108 4.320 -0.001 0.000 0.262 95 A C 0.800 178.362 177.584 -0.036 0.000 1.113 95 A CA 1.093 53.092 52.037 -0.063 0.000 0.790 95 A CB 0.454 19.415 19.000 -0.065 0.000 1.046 95 A HN 1.833 nan 8.150 nan 0.000 0.496 96 T N 0.071 114.607 114.554 -0.030 0.000 2.907 96 T HA 0.597 4.947 4.350 -0.001 0.000 0.292 96 T C -0.707 173.991 174.700 -0.003 0.000 1.043 96 T CA -0.738 61.352 62.100 -0.016 0.000 1.003 96 T CB 1.115 69.971 68.868 -0.020 0.000 1.084 96 T HN 0.532 nan 8.240 nan 0.000 0.483 97 L N 2.462 123.697 121.223 0.019 0.000 2.275 97 L HA 0.547 4.887 4.340 -0.001 0.000 0.288 97 L C -0.529 176.386 176.870 0.075 0.000 1.046 97 L CA -0.259 54.618 54.840 0.061 0.000 0.805 97 L CB 0.611 42.725 42.059 0.093 0.000 1.193 97 L HN 0.723 nan 8.230 nan 0.000 0.426 98 N N 5.397 124.154 118.700 0.095 0.000 2.295 98 N HA 0.647 5.387 4.740 -0.001 0.000 0.293 98 N C -1.306 174.296 175.510 0.153 0.000 1.040 98 N CA -0.191 52.877 53.050 0.029 0.000 0.840 98 N CB 2.336 40.819 38.487 -0.008 0.000 1.468 98 N HN 0.485 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 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 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574