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 1mt7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.799 120.605 119.800 0.009 0.000 2.310 2 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 2 Q C -1.386 174.620 176.000 0.010 0.000 1.025 2 Q CA -0.554 55.252 55.803 0.005 0.000 0.772 2 Q CB 1.149 29.894 28.738 0.011 0.000 1.253 2 Q HN 0.400 nan 8.270 nan 0.000 0.450 3 I N 3.953 124.523 120.570 -0.001 0.000 2.355 3 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 3 I C 0.626 176.735 176.117 -0.014 0.000 0.999 3 I CA -0.633 60.669 61.300 0.003 0.000 1.163 3 I CB 1.742 39.740 38.000 -0.003 0.000 1.316 3 I HN 0.680 nan 8.210 nan 0.000 0.454 4 T N 3.601 118.154 114.554 -0.002 0.000 2.754 4 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 4 T C 0.535 175.171 174.700 -0.108 0.000 0.997 4 T CA -0.514 61.540 62.100 -0.078 0.000 0.982 4 T CB 1.142 69.987 68.868 -0.037 0.000 1.027 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 L N -0.631 120.435 121.223 -0.261 0.000 2.965 5 L HA 0.324 4.663 4.340 -0.000 0.000 0.254 5 L C 1.278 178.069 176.870 -0.132 0.000 1.220 5 L CA -0.546 54.184 54.840 -0.183 0.000 1.023 5 L CB -0.254 41.684 42.059 -0.201 0.000 1.355 5 L HN 0.761 nan 8.230 nan 0.000 0.545 6 W N 0.892 122.186 121.300 -0.011 0.000 2.342 6 W HA -0.110 4.548 4.660 -0.003 0.000 0.297 6 W C 1.241 177.753 176.519 -0.011 0.000 1.213 6 W CA 0.536 57.874 57.345 -0.011 0.000 1.251 6 W CB 0.264 29.719 29.460 -0.007 0.000 1.136 6 W HN -0.034 nan 8.180 nan 0.000 0.526 7 K N -0.152 120.375 120.400 0.212 0.000 2.378 7 K HA 0.364 4.684 4.320 -0.000 0.000 0.244 7 K C -0.424 176.212 176.600 0.061 0.000 1.039 7 K CA -1.246 55.110 56.287 0.116 0.000 0.863 7 K CB 0.842 33.404 32.500 0.102 0.000 1.326 7 K HN -0.214 nan 8.250 nan 0.000 0.460 8 R N 2.162 122.684 120.500 0.037 0.000 2.538 8 R HA 0.029 4.368 4.340 -0.000 0.000 0.282 8 R C -1.835 174.474 176.300 0.015 0.000 1.009 8 R CA -0.855 55.254 56.100 0.016 0.000 1.063 8 R CB -0.191 30.116 30.300 0.011 0.000 0.945 8 R HN 0.243 nan 8.270 nan 0.000 0.414 9 P HA 0.027 nan 4.420 nan 0.000 0.249 9 P C -0.715 176.586 177.300 0.002 0.000 1.737 9 P CA 0.271 63.372 63.100 0.002 0.000 1.128 9 P CB 0.173 31.866 31.700 -0.012 0.000 1.942 10 L N 3.538 124.766 121.223 0.008 0.000 2.312 10 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 10 L C 0.892 177.767 176.870 0.008 0.000 1.070 10 L CA -0.749 54.094 54.840 0.006 0.000 0.805 10 L CB 1.541 43.605 42.059 0.008 0.000 1.174 10 L HN 0.147 nan 8.230 nan 0.000 0.434 11 V N -0.754 119.163 119.914 0.006 0.000 3.159 11 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 11 V C -0.231 175.868 176.094 0.009 0.000 1.190 11 V CA -0.667 61.639 62.300 0.010 0.000 1.037 11 V CB 1.947 33.775 31.823 0.009 0.000 1.060 11 V HN 0.635 nan 8.190 nan 0.000 0.437 12 T N 3.812 118.374 114.554 0.013 0.000 2.845 12 T HA 0.749 5.098 4.350 -0.000 0.000 0.288 12 T C -0.047 174.661 174.700 0.013 0.000 0.980 12 T CA 0.034 62.140 62.100 0.011 0.000 1.071 12 T CB 0.740 69.615 68.868 0.011 0.000 0.941 12 T HN 0.976 nan 8.240 nan 0.000 0.487 13 I N -0.219 120.355 120.570 0.007 0.000 3.002 13 I HA 0.780 4.950 4.170 -0.000 0.000 0.310 13 I C -0.609 175.509 176.117 0.002 0.000 1.087 13 I CA -1.527 59.778 61.300 0.008 0.000 1.017 13 I CB 2.393 40.395 38.000 0.003 0.000 1.226 13 I HN 0.389 nan 8.210 nan 0.000 0.443 14 R N 3.961 124.462 120.500 0.002 0.000 2.439 14 R HA 0.801 5.141 4.340 -0.000 0.000 0.310 14 R C -1.789 174.505 176.300 -0.009 0.000 0.955 14 R CA -0.648 55.449 56.100 -0.004 0.000 0.853 14 R CB 1.859 32.158 30.300 -0.001 0.000 1.171 14 R HN 0.902 nan 8.270 nan 0.000 0.449 15 I N 2.569 123.127 120.570 -0.020 0.000 2.722 15 I HA 0.335 4.504 4.170 -0.000 0.000 0.292 15 I C 0.323 176.414 176.117 -0.043 0.000 1.267 15 I CA 0.040 61.322 61.300 -0.030 0.000 1.036 15 I CB 2.085 40.063 38.000 -0.037 0.000 1.281 15 I HN 0.855 nan 8.210 nan 0.000 0.423 16 G N 4.545 113.317 108.800 -0.047 0.000 2.321 16 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.287 16 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.287 16 G C 1.076 175.953 174.900 -0.039 0.000 1.018 16 G CA 0.730 45.798 45.100 -0.055 0.000 0.855 16 G HN 2.196 nan 8.290 nan 0.000 0.507 17 G N -2.229 106.555 108.800 -0.026 0.000 2.179 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 17 G C 0.214 175.102 174.900 -0.020 0.000 0.977 17 G CA 1.158 46.246 45.100 -0.020 0.000 0.641 17 G HN 1.125 nan 8.290 nan 0.000 0.533 18 Q N -0.786 118.999 119.800 -0.025 0.000 2.301 18 Q HA 0.758 5.098 4.340 -0.000 0.000 0.267 18 Q C -0.213 175.775 176.000 -0.019 0.000 1.035 18 Q CA -0.827 54.963 55.803 -0.023 0.000 0.856 18 Q CB 2.024 30.744 28.738 -0.031 0.000 1.337 18 Q HN 0.271 nan 8.270 nan 0.000 0.450 19 L N 1.995 123.209 121.223 -0.015 0.000 2.296 19 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 19 L C -0.504 176.359 176.870 -0.012 0.000 1.023 19 L CA -0.365 54.469 54.840 -0.010 0.000 0.812 19 L CB 1.209 43.264 42.059 -0.006 0.000 1.223 19 L HN 0.474 nan 8.230 nan 0.000 0.421 20 K N 1.897 122.290 120.400 -0.011 0.000 2.466 20 K HA 0.430 4.749 4.320 -0.000 0.000 0.260 20 K C -1.220 175.376 176.600 -0.007 0.000 1.011 20 K CA -0.889 55.392 56.287 -0.011 0.000 0.871 20 K CB 2.662 35.151 32.500 -0.017 0.000 1.404 20 K HN 0.424 nan 8.250 nan 0.000 0.450 21 E N 0.948 121.144 120.200 -0.007 0.000 2.156 21 E HA 0.554 4.904 4.350 -0.000 0.000 0.279 21 E C -1.599 174.998 176.600 -0.005 0.000 0.965 21 E CA -0.609 55.789 56.400 -0.003 0.000 0.789 21 E CB 1.335 31.034 29.700 -0.002 0.000 1.098 21 E HN 0.617 nan 8.360 nan 0.000 0.397 22 A N 4.107 126.925 122.820 -0.004 0.000 2.515 22 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 22 A C -1.693 175.888 177.584 -0.005 0.000 1.094 22 A CA -0.807 51.226 52.037 -0.006 0.000 0.718 22 A CB 1.422 20.418 19.000 -0.007 0.000 1.307 22 A HN 0.593 nan 8.150 nan 0.000 0.408 23 L N 1.680 122.899 121.223 -0.008 0.000 2.264 23 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 23 L C -0.995 175.868 176.870 -0.012 0.000 1.044 23 L CA -0.565 54.270 54.840 -0.009 0.000 0.807 23 L CB 0.855 42.907 42.059 -0.010 0.000 1.192 23 L HN 0.544 nan 8.230 nan 0.000 0.425 24 L N 5.287 126.502 121.223 -0.013 0.000 2.500 24 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 24 L C 0.031 176.890 176.870 -0.019 0.000 1.149 24 L CA 0.514 55.344 54.840 -0.017 0.000 0.897 24 L CB -0.479 41.568 42.059 -0.021 0.000 1.178 24 L HN 0.662 nan 8.230 nan 0.000 0.473 25 N N 0.955 119.644 118.700 -0.018 0.000 2.626 25 N HA 0.131 4.871 4.740 -0.000 0.000 0.249 25 N C 0.955 176.453 175.510 -0.019 0.000 1.021 25 N CA -0.059 52.979 53.050 -0.020 0.000 0.886 25 N CB 0.967 39.442 38.487 -0.020 0.000 1.149 25 N HN 0.599 nan 8.380 nan 0.000 0.517 26 T N -1.034 113.507 114.554 -0.021 0.000 3.051 26 T HA 0.017 4.367 4.350 -0.000 0.000 0.269 26 T C 1.559 176.249 174.700 -0.017 0.000 1.127 26 T CA 0.784 62.874 62.100 -0.016 0.000 1.107 26 T CB -0.170 68.689 68.868 -0.015 0.000 0.898 26 T HN 0.369 nan 8.240 nan 0.000 0.517 27 G N 0.444 109.230 108.800 -0.023 0.000 2.920 27 G HA2 0.533 4.493 3.960 -0.000 0.000 0.208 27 G HA3 0.533 4.493 3.960 -0.000 0.000 0.208 27 G C 0.281 175.166 174.900 -0.025 0.000 1.159 27 G CA 0.055 45.139 45.100 -0.025 0.000 0.784 27 G HN 0.873 nan 8.290 nan 0.000 0.535 28 A N -0.345 122.463 122.820 -0.021 0.000 2.449 28 A HA 0.567 4.887 4.320 -0.000 0.000 0.302 28 A C 0.132 177.710 177.584 -0.010 0.000 1.048 28 A CA -0.313 51.713 52.037 -0.019 0.000 0.708 28 A CB 1.524 20.509 19.000 -0.024 0.000 1.274 28 A HN -0.002 nan 8.150 nan 0.000 0.410 29 D N 0.679 121.076 120.400 -0.005 0.000 2.213 29 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 29 D C -0.002 176.302 176.300 0.007 0.000 0.961 29 D CA 1.046 55.047 54.000 0.003 0.000 0.853 29 D CB 0.274 41.078 40.800 0.007 0.000 0.967 29 D HN 0.574 nan 8.370 nan 0.000 0.496 30 D N -0.306 120.098 120.400 0.007 0.000 2.312 30 D HA 0.183 4.823 4.640 -0.000 0.000 0.248 30 D C -0.399 175.906 176.300 0.009 0.000 1.086 30 D CA 0.233 54.241 54.000 0.013 0.000 0.948 30 D CB 1.502 42.313 40.800 0.018 0.000 1.162 30 D HN -0.090 nan 8.370 nan 0.000 0.446 31 T N 0.705 115.269 114.554 0.016 0.000 2.770 31 T HA 0.424 4.773 4.350 -0.000 0.000 0.283 31 T C -0.292 174.416 174.700 0.013 0.000 0.988 31 T CA -0.575 61.531 62.100 0.011 0.000 0.957 31 T CB 1.051 69.928 68.868 0.014 0.000 0.930 31 T HN 0.006 nan 8.240 nan 0.000 0.443 32 V N 5.478 125.393 119.914 0.003 0.000 2.487 32 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 32 V C -0.365 175.724 176.094 -0.008 0.000 1.028 32 V CA -0.890 61.411 62.300 0.002 0.000 0.860 32 V CB 1.512 33.332 31.823 -0.004 0.000 0.991 32 V HN 0.722 nan 8.190 nan 0.000 0.427 33 L N 2.913 124.128 121.223 -0.013 0.000 2.334 33 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 33 L C 0.412 177.263 176.870 -0.032 0.000 1.013 33 L CA -0.772 54.052 54.840 -0.026 0.000 0.816 33 L CB 2.097 44.132 42.059 -0.040 0.000 1.278 33 L HN 0.605 nan 8.230 nan 0.000 0.431 34 E N 0.890 121.071 120.200 -0.032 0.000 2.436 34 E HA -0.063 4.287 4.350 -0.000 0.000 0.262 34 E C -0.292 176.281 176.600 -0.045 0.000 1.063 34 E CA -0.075 56.305 56.400 -0.033 0.000 0.944 34 E CB 0.488 30.172 29.700 -0.028 0.000 0.950 34 E HN 0.340 nan 8.360 nan 0.000 0.444 35 E N 2.778 122.952 120.200 -0.044 0.000 2.765 35 E HA -0.107 4.243 4.350 -0.000 0.000 0.256 35 E C -0.836 175.727 176.600 -0.062 0.000 0.935 35 E CA 1.002 57.368 56.400 -0.055 0.000 0.954 35 E CB 0.013 29.686 29.700 -0.046 0.000 0.908 35 E HN 0.400 nan 8.360 nan 0.000 0.500 36 M N 2.533 122.082 119.600 -0.085 0.000 2.465 36 M HA 0.421 4.901 4.480 -0.000 0.000 0.284 36 M C -0.877 175.355 176.300 -0.113 0.000 1.212 36 M CA -0.983 54.261 55.300 -0.092 0.000 0.910 36 M CB 1.717 34.255 32.600 -0.105 0.000 1.725 36 M HN 0.128 nan 8.290 nan 0.000 0.477 37 N N 2.672 121.320 118.700 -0.086 0.000 3.245 37 N HA 0.384 5.123 4.740 -0.000 0.000 0.296 37 N C -1.402 174.056 175.510 -0.087 0.000 1.254 37 N CA -0.097 52.911 53.050 -0.069 0.000 1.190 37 N CB -0.172 38.297 38.487 -0.030 0.000 1.460 37 N HN 0.708 nan 8.380 nan 0.000 0.538 38 L N 2.183 123.293 121.223 -0.189 0.000 2.416 38 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 38 L C -1.419 175.416 176.870 -0.060 0.000 1.161 38 L CA -1.369 53.323 54.840 -0.246 0.000 0.845 38 L CB 0.512 42.184 42.059 -0.643 0.000 1.119 38 L HN 0.318 nan 8.230 nan 0.000 0.464 39 P HA 0.454 nan 4.420 nan 0.000 0.278 39 P C -0.212 177.227 177.300 0.231 0.000 1.258 39 P CA -0.011 63.162 63.100 0.122 0.000 0.811 39 P CB 1.526 33.267 31.700 0.069 0.000 1.063 40 G N -1.599 107.355 108.800 0.256 0.000 2.555 40 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 40 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 40 G C -0.568 174.522 174.900 0.318 0.000 1.275 40 G CA -0.284 44.977 45.100 0.268 0.000 0.871 40 G HN 0.672 nan 8.290 nan 0.000 0.603 41 K N -0.008 120.488 120.400 0.159 0.000 2.138 41 K HA 0.823 5.143 4.320 -0.000 0.000 0.251 41 K C 0.481 177.062 176.600 -0.031 0.000 1.015 41 K CA 0.718 57.003 56.287 -0.002 0.000 0.917 41 K CB 0.726 33.175 32.500 -0.084 0.000 1.021 41 K HN 1.988 nan 8.250 nan 0.000 0.485 42 W N -2.867 118.263 121.300 -0.282 0.000 2.988 42 W HA 0.717 5.378 4.660 0.001 0.000 0.355 42 W C -0.604 175.767 176.519 -0.247 0.000 1.233 42 W CA -0.491 56.582 57.345 -0.455 0.000 1.176 42 W CB 0.433 29.330 29.460 -0.938 0.000 1.477 42 W HN 0.910 nan 8.180 nan 0.000 0.582 43 K N 0.996 121.465 120.400 0.114 0.000 2.422 43 K HA 0.741 5.060 4.320 -0.000 0.000 0.251 43 K C -3.156 173.615 176.600 0.286 0.000 0.933 43 K CA -1.583 54.733 56.287 0.048 0.000 0.798 43 K CB 1.300 33.795 32.500 -0.008 0.000 1.238 43 K HN 0.242 nan 8.250 nan 0.000 0.428 44 P HA 0.336 nan 4.420 nan 0.000 0.271 44 P C -0.858 176.529 177.300 0.145 0.000 1.218 44 P CA -0.233 63.029 63.100 0.270 0.000 0.780 44 P CB 0.691 32.511 31.700 0.200 0.000 0.901 45 K N 1.901 122.376 120.400 0.125 0.000 2.568 45 K HA 0.533 4.852 4.320 -0.000 0.000 0.273 45 K C -1.575 175.086 176.600 0.103 0.000 0.951 45 K CA -0.671 55.674 56.287 0.098 0.000 0.854 45 K CB 1.305 33.860 32.500 0.092 0.000 1.424 45 K HN 0.308 nan 8.250 nan 0.000 0.427 46 M N 4.972 124.645 119.600 0.121 0.000 2.253 46 M HA 0.443 4.922 4.480 -0.000 0.000 0.314 46 M C -0.409 176.060 176.300 0.282 0.000 1.019 46 M CA -0.734 54.679 55.300 0.188 0.000 0.932 46 M CB 1.049 33.737 32.600 0.147 0.000 1.606 46 M HN 0.579 nan 8.290 nan 0.000 0.430 47 I N -0.272 120.451 120.570 0.255 0.000 2.569 47 I HA 1.035 5.205 4.170 -0.000 0.000 0.296 47 I C -0.124 175.864 176.117 -0.214 0.000 1.028 47 I CA -0.734 60.627 61.300 0.101 0.000 1.082 47 I CB 2.345 40.354 38.000 0.015 0.000 1.264 47 I HN 0.640 nan 8.210 nan 0.000 0.429 48 G N 2.121 110.480 108.800 -0.735 0.000 2.605 48 G HA2 0.854 4.814 3.960 -0.000 0.000 0.296 48 G HA3 0.854 4.814 3.960 -0.000 0.000 0.296 48 G C -0.811 173.690 174.900 -0.664 0.000 1.304 48 G CA -0.537 43.714 45.100 -1.415 0.000 0.941 48 G HN 1.153 nan 8.290 nan 0.000 0.475 49 G N -1.023 107.479 108.800 -0.496 0.000 2.510 49 G HA2 0.412 4.372 3.960 -0.000 0.000 0.277 49 G HA3 0.412 4.372 3.960 -0.000 0.000 0.277 49 G C -0.884 173.914 174.900 -0.170 0.000 1.223 49 G CA -0.924 44.025 45.100 -0.251 0.000 0.887 49 G HN 0.733 nan 8.290 nan 0.000 0.485 50 I N 1.933 122.441 120.570 -0.103 0.000 2.741 50 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 50 I C 1.604 177.687 176.117 -0.057 0.000 1.192 50 I CA 2.146 63.408 61.300 -0.064 0.000 1.426 50 I CB 0.559 38.531 38.000 -0.046 0.000 1.367 50 I HN 1.382 nan 8.210 nan 0.000 0.563 51 G N 3.640 112.420 108.800 -0.033 0.000 2.254 51 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.225 51 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.225 51 G C 0.508 175.412 174.900 0.006 0.000 1.003 51 G CA -0.220 44.872 45.100 -0.013 0.000 0.622 51 G HN 1.538 nan 8.290 nan 0.000 0.507 52 G N -1.163 107.625 108.800 -0.019 0.000 2.297 52 G HA2 0.404 4.364 3.960 -0.000 0.000 0.209 52 G HA3 0.404 4.364 3.960 -0.000 0.000 0.209 52 G C -0.648 174.229 174.900 -0.039 0.000 1.267 52 G CA -0.109 45.030 45.100 0.065 0.000 1.127 52 G HN 1.110 nan 8.290 nan 0.000 0.498 53 F N 0.910 120.862 119.950 0.004 0.000 2.507 53 F HA 0.825 5.352 4.527 -0.000 0.000 0.327 53 F C 0.983 176.785 175.800 0.005 0.000 1.068 53 F CA -0.444 57.559 58.000 0.005 0.000 0.965 53 F CB 1.835 40.839 39.000 0.007 0.000 1.192 53 F HN 0.650 nan 8.300 nan 0.000 0.476 54 I N -1.035 119.639 120.570 0.173 0.000 2.892 54 I HA 0.621 4.790 4.170 -0.000 0.000 0.306 54 I C -1.445 174.736 176.117 0.107 0.000 1.078 54 I CA -1.215 60.147 61.300 0.103 0.000 1.032 54 I CB 2.400 40.425 38.000 0.041 0.000 1.229 54 I HN 0.418 nan 8.210 nan 0.000 0.435 55 K N 3.900 124.343 120.400 0.072 0.000 2.201 55 K HA 0.680 4.999 4.320 -0.000 0.000 0.278 55 K C -0.627 175.991 176.600 0.030 0.000 1.027 55 K CA -0.726 55.598 56.287 0.062 0.000 0.909 55 K CB 2.032 34.562 32.500 0.051 0.000 1.062 55 K HN 0.601 nan 8.250 nan 0.000 0.465 56 V N -0.449 119.484 119.914 0.032 0.000 3.160 56 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 56 V C -0.970 175.111 176.094 -0.021 0.000 1.181 56 V CA -1.428 60.870 62.300 -0.002 0.000 1.047 56 V CB 1.945 33.781 31.823 0.021 0.000 1.068 56 V HN 0.661 nan 8.190 nan 0.000 0.441 57 R N 1.381 121.825 120.500 -0.093 0.000 2.294 57 R HA 0.504 4.844 4.340 -0.000 0.000 0.319 57 R C -0.467 175.834 176.300 0.001 0.000 0.984 57 R CA -0.333 55.656 56.100 -0.184 0.000 0.861 57 R CB 1.570 31.467 30.300 -0.672 0.000 1.104 57 R HN 0.883 nan 8.270 nan 0.000 0.451 58 Q N 3.472 123.300 119.800 0.047 0.000 2.331 58 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 58 Q C -1.367 174.625 176.000 -0.013 0.000 0.957 58 Q CA -0.419 55.429 55.803 0.075 0.000 0.923 58 Q CB 0.677 29.466 28.738 0.084 0.000 1.212 58 Q HN 0.533 nan 8.270 nan 0.000 0.443 59 Y N 2.288 122.653 120.300 0.108 0.000 2.352 59 Y HA 0.343 4.892 4.550 -0.002 0.000 0.339 59 Y C -0.244 175.700 175.900 0.074 0.000 0.992 59 Y CA -0.771 57.395 58.100 0.110 0.000 1.100 59 Y CB 1.578 40.085 38.460 0.077 0.000 1.192 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 2.053 122.568 120.400 0.192 0.000 2.272 60 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 60 D C -0.364 176.003 176.300 0.111 0.000 0.990 60 D CA -0.307 53.767 54.000 0.122 0.000 0.931 60 D CB 1.227 42.074 40.800 0.078 0.000 1.195 60 D HN 0.442 nan 8.370 nan 0.000 0.477 61 Q N 0.135 119.982 119.800 0.079 0.000 2.451 61 Q HA -0.163 4.177 4.340 -0.000 0.000 0.305 61 Q C -0.612 175.426 176.000 0.064 0.000 1.345 61 Q CA 0.664 56.504 55.803 0.062 0.000 0.854 61 Q CB -1.154 27.616 28.738 0.054 0.000 1.162 61 Q HN 0.411 nan 8.270 nan 0.000 0.440 62 I N 1.113 121.723 120.570 0.066 0.000 2.331 62 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 62 I C -1.910 174.225 176.117 0.029 0.000 0.998 62 I CA -2.395 58.933 61.300 0.048 0.000 1.267 62 I CB 1.022 39.048 38.000 0.044 0.000 1.386 62 I HN -0.158 nan 8.210 nan 0.000 0.476 63 P HA 0.221 nan 4.420 nan 0.000 0.276 63 P C -0.730 176.575 177.300 0.009 0.000 1.235 63 P CA -0.058 63.051 63.100 0.015 0.000 0.772 63 P CB 0.855 32.563 31.700 0.012 0.000 0.871 64 V N 3.416 123.338 119.914 0.013 0.000 2.569 64 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 64 V C -0.110 175.996 176.094 0.020 0.000 1.044 64 V CA -0.566 61.741 62.300 0.011 0.000 0.874 64 V CB 1.948 33.777 31.823 0.011 0.000 1.002 64 V HN 0.463 nan 8.190 nan 0.000 0.424 65 E N 4.372 124.583 120.200 0.018 0.000 2.151 65 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 65 E C -1.304 175.319 176.600 0.039 0.000 0.936 65 E CA -0.603 55.815 56.400 0.030 0.000 0.777 65 E CB 1.428 31.139 29.700 0.018 0.000 1.108 65 E HN 0.640 nan 8.360 nan 0.000 0.401 66 I N 4.382 124.992 120.570 0.066 0.000 2.390 66 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 66 I C -0.181 176.003 176.117 0.112 0.000 1.016 66 I CA -0.726 60.613 61.300 0.065 0.000 1.151 66 I CB 1.108 39.135 38.000 0.045 0.000 1.293 66 I HN 0.718 nan 8.210 nan 0.000 0.458 67 C N 5.418 124.769 119.300 0.085 0.000 4.167 67 C HA -0.158 4.301 4.460 -0.000 0.000 0.302 67 C C 1.647 176.727 174.990 0.149 0.000 1.384 67 C CA 0.676 59.759 59.018 0.108 0.000 2.041 67 C CB -2.538 25.271 27.740 0.115 0.000 1.303 67 C HN 1.301 nan 8.230 nan 0.000 0.718 68 G N -0.950 107.891 108.800 0.067 0.000 2.179 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 68 G C -0.099 174.734 174.900 -0.113 0.000 0.977 68 G CA 0.589 45.676 45.100 -0.023 0.000 0.641 68 G HN 0.886 nan 8.290 nan 0.000 0.533 69 H N 1.100 120.171 119.070 0.002 0.000 2.556 69 H HA 0.331 4.886 4.556 -0.000 0.000 0.310 69 H C 0.350 175.679 175.328 0.002 0.000 1.057 69 H CA -0.377 55.672 56.048 0.002 0.000 1.264 69 H CB 0.905 30.668 29.762 0.002 0.000 1.404 69 H HN 0.245 nan 8.280 nan 0.000 0.462 70 K N 1.920 122.357 120.400 0.063 0.000 2.270 70 K HA 0.527 4.847 4.320 -0.000 0.000 0.276 70 K C -0.298 176.334 176.600 0.054 0.000 1.023 70 K CA -0.279 56.034 56.287 0.044 0.000 0.955 70 K CB 1.073 33.583 32.500 0.016 0.000 0.975 70 K HN 0.626 nan 8.250 nan 0.000 0.471 71 A N 2.883 125.728 122.820 0.041 0.000 2.593 71 A HA 0.800 5.119 4.320 -0.000 0.000 0.290 71 A C -1.597 176.004 177.584 0.028 0.000 1.126 71 A CA -0.774 51.285 52.037 0.036 0.000 0.695 71 A CB 1.420 20.442 19.000 0.036 0.000 1.290 71 A HN 0.742 nan 8.150 nan 0.000 0.414 72 I N -0.047 120.540 120.570 0.028 0.000 2.702 72 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 72 I C -0.259 175.877 176.117 0.032 0.000 1.342 72 I CA 0.522 61.839 61.300 0.028 0.000 1.063 72 I CB 1.644 39.660 38.000 0.027 0.000 1.331 72 I HN 1.481 nan 8.210 nan 0.000 0.427 73 G N 3.833 112.655 108.800 0.037 0.000 2.428 73 G HA2 0.280 4.240 3.960 -0.000 0.000 0.305 73 G HA3 0.280 4.240 3.960 -0.000 0.000 0.305 73 G C -1.280 173.654 174.900 0.056 0.000 1.260 73 G CA -0.468 44.657 45.100 0.042 0.000 0.853 73 G HN 0.431 nan 8.290 nan 0.000 0.480 74 T N 0.416 115.005 114.554 0.058 0.000 2.851 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 74 T C -0.203 174.543 174.700 0.077 0.000 0.977 74 T CA 0.105 62.251 62.100 0.077 0.000 1.126 74 T CB 1.226 70.135 68.868 0.068 0.000 0.916 74 T HN 0.590 nan 8.240 nan 0.000 0.529 75 V N 4.908 124.889 119.914 0.111 0.000 2.588 75 V HA 0.456 4.575 4.120 -0.000 0.000 0.304 75 V C -0.312 175.869 176.094 0.145 0.000 1.042 75 V CA -0.931 61.425 62.300 0.093 0.000 0.877 75 V CB 1.818 33.674 31.823 0.055 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 4.755 126.036 121.223 0.097 0.000 2.295 76 L HA 0.717 5.056 4.340 -0.000 0.000 0.285 76 L C -0.715 176.197 176.870 0.070 0.000 1.035 76 L CA -0.809 54.092 54.840 0.103 0.000 0.806 76 L CB 1.815 43.912 42.059 0.063 0.000 1.214 76 L HN 0.329 nan 8.230 nan 0.000 0.426 77 V N 1.990 121.954 119.914 0.084 0.000 2.448 77 V HA 0.939 5.058 4.120 -0.000 0.000 0.295 77 V C 0.345 176.425 176.094 -0.023 0.000 1.025 77 V CA -0.236 62.072 62.300 0.012 0.000 0.859 77 V CB 1.382 33.198 31.823 -0.012 0.000 0.988 77 V HN 1.013 nan 8.190 nan 0.000 0.431 78 G N 4.710 113.490 108.800 -0.032 0.000 2.428 78 G HA2 0.455 4.415 3.960 -0.000 0.000 0.304 78 G HA3 0.455 4.415 3.960 -0.000 0.000 0.304 78 G C -3.036 171.847 174.900 -0.028 0.000 1.303 78 G CA -0.500 44.578 45.100 -0.037 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.148 nan 4.420 nan 0.000 0.238 79 P C 0.357 177.649 177.300 -0.013 0.000 1.714 79 P CA 0.381 63.471 63.100 -0.016 0.000 0.908 79 P CB -0.369 31.326 31.700 -0.009 0.000 1.893 80 T N 1.898 116.442 114.554 -0.016 0.000 2.907 80 T HA 0.225 4.574 4.350 -0.000 0.000 0.298 80 T C -1.126 173.564 174.700 -0.017 0.000 1.017 80 T CA -1.771 60.319 62.100 -0.017 0.000 1.118 80 T CB 0.523 69.380 68.868 -0.018 0.000 0.948 80 T HN 0.083 nan 8.240 nan 0.000 0.531 81 P HA 0.281 nan 4.420 nan 0.000 0.242 81 P C -0.343 176.948 177.300 -0.015 0.000 1.197 81 P CA 0.064 63.155 63.100 -0.014 0.000 0.765 81 P CB 0.017 31.709 31.700 -0.014 0.000 0.936 82 A N -0.288 122.523 122.820 -0.016 0.000 2.594 82 A HA 0.381 4.700 4.320 -0.000 0.000 0.296 82 A C -1.020 176.554 177.584 -0.016 0.000 1.056 82 A CA -0.775 51.253 52.037 -0.015 0.000 0.693 82 A CB 0.431 19.422 19.000 -0.014 0.000 1.278 82 A HN -0.148 nan 8.150 nan 0.000 0.408 83 N N 1.073 119.764 118.700 -0.016 0.000 2.452 83 N HA 0.404 5.143 4.740 -0.000 0.000 0.266 83 N C -0.544 174.958 175.510 -0.014 0.000 1.175 83 N CA 0.307 53.347 53.050 -0.016 0.000 0.945 83 N CB 1.043 39.521 38.487 -0.016 0.000 1.063 83 N HN 0.830 nan 8.380 nan 0.000 0.472 84 I N 0.860 121.422 120.570 -0.014 0.000 2.436 84 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 84 I C -1.030 175.081 176.117 -0.010 0.000 1.010 84 I CA -0.655 60.637 61.300 -0.013 0.000 1.098 84 I CB 1.176 39.166 38.000 -0.017 0.000 1.266 84 I HN 0.162 nan 8.210 nan 0.000 0.434 85 I N 6.989 127.553 120.570 -0.009 0.000 2.297 85 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 85 I C 0.990 177.102 176.117 -0.008 0.000 1.033 85 I CA -0.075 61.221 61.300 -0.006 0.000 1.253 85 I CB 0.330 38.325 38.000 -0.007 0.000 1.396 85 I HN 0.878 nan 8.210 nan 0.000 0.476 86 G N 5.735 114.533 108.800 -0.004 0.000 2.557 86 G HA2 0.336 4.296 3.960 -0.000 0.000 0.292 86 G HA3 0.336 4.296 3.960 -0.000 0.000 0.292 86 G C 0.907 175.806 174.900 -0.003 0.000 1.237 86 G CA -0.518 44.579 45.100 -0.004 0.000 0.978 86 G HN 0.587 nan 8.290 nan 0.000 0.498 87 R N 0.120 120.619 120.500 -0.003 0.000 2.159 87 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 87 R C 2.418 178.720 176.300 0.003 0.000 1.131 87 R CA 1.390 57.489 56.100 -0.002 0.000 0.982 87 R CB -0.159 30.140 30.300 -0.001 0.000 0.868 87 R HN 0.717 nan 8.270 nan 0.000 0.453 88 N N 1.303 120.007 118.700 0.007 0.000 2.149 88 N HA -0.205 4.534 4.740 -0.000 0.000 0.188 88 N C 1.557 177.074 175.510 0.012 0.000 1.019 88 N CA 1.565 54.622 53.050 0.012 0.000 0.857 88 N CB -0.353 38.145 38.487 0.018 0.000 0.997 88 N HN 0.300 nan 8.380 nan 0.000 0.426 89 L N -0.239 120.990 121.223 0.010 0.000 2.408 89 L HA 0.212 4.552 4.340 -0.000 0.000 0.215 89 L C 2.460 179.331 176.870 0.003 0.000 1.081 89 L CA 0.018 54.864 54.840 0.010 0.000 0.840 89 L CB -0.160 41.907 42.059 0.012 0.000 1.002 89 L HN 0.012 nan 8.230 nan 0.000 0.468 90 L N 0.199 121.419 121.223 -0.005 0.000 2.083 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 90 L C 2.830 179.689 176.870 -0.017 0.000 1.083 90 L CA 1.981 56.811 54.840 -0.017 0.000 0.752 90 L CB -0.940 41.109 42.059 -0.017 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.538 111.012 114.554 -0.007 0.000 2.821 91 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 91 T C 1.767 176.467 174.700 0.001 0.000 1.046 91 T CA 0.919 63.016 62.100 -0.004 0.000 1.139 91 T CB -0.304 68.565 68.868 0.001 0.000 0.871 91 T HN 0.353 nan 8.240 nan 0.000 0.454 92 Q N 0.983 120.788 119.800 0.007 0.000 2.170 92 Q HA 0.021 4.360 4.340 -0.000 0.000 0.203 92 Q C 2.264 178.280 176.000 0.027 0.000 0.976 92 Q CA 1.470 57.284 55.803 0.019 0.000 0.858 92 Q CB -0.482 28.270 28.738 0.024 0.000 0.907 92 Q HN 0.860 nan 8.270 nan 0.000 0.433 93 I N -4.216 116.359 120.570 0.008 0.000 3.875 93 I HA 0.364 4.534 4.170 -0.000 0.000 0.329 93 I C 0.736 176.817 176.117 -0.061 0.000 1.295 93 I CA 0.390 61.687 61.300 -0.005 0.000 1.129 93 I CB -0.056 37.906 38.000 -0.063 0.000 1.008 93 I HN 0.123 nan 8.210 nan 0.000 0.413 94 G N 1.664 110.445 108.800 -0.030 0.000 2.221 94 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 94 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 94 G C 0.165 175.030 174.900 -0.058 0.000 1.041 94 G CA 0.152 45.233 45.100 -0.033 0.000 0.807 94 G HN 0.610 nan 8.290 nan 0.000 0.502 95 C N 1.628 120.890 119.300 -0.063 0.000 2.527 95 C HA 0.853 5.313 4.460 -0.000 0.000 0.396 95 C C 1.166 176.135 174.990 -0.035 0.000 1.289 95 C CA 0.754 59.735 59.018 -0.062 0.000 2.047 95 C CB -0.100 27.601 27.740 -0.064 0.000 2.568 95 C HN 1.091 nan 8.230 nan 0.000 0.573 96 T N 4.277 118.813 114.554 -0.029 0.000 2.887 96 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 96 T C -0.937 173.762 174.700 -0.001 0.000 1.087 96 T CA -0.812 61.279 62.100 -0.014 0.000 1.009 96 T CB 1.027 69.885 68.868 -0.018 0.000 1.203 96 T HN 0.609 nan 8.240 nan 0.000 0.518 97 L N 1.589 122.825 121.223 0.021 0.000 2.317 97 L HA 0.623 4.962 4.340 -0.000 0.000 0.281 97 L C -0.852 176.065 176.870 0.079 0.000 1.024 97 L CA -0.886 53.991 54.840 0.062 0.000 0.810 97 L CB 1.488 43.607 42.059 0.100 0.000 1.240 97 L HN 0.753 nan 8.230 nan 0.000 0.427 98 N N 3.377 122.141 118.700 0.106 0.000 2.310 98 N HA 0.749 5.489 4.740 -0.000 0.000 0.292 98 N C -1.197 174.418 175.510 0.175 0.000 1.049 98 N CA -0.491 52.590 53.050 0.051 0.000 0.849 98 N CB 2.112 40.596 38.487 -0.006 0.000 1.532 98 N HN 0.410 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574