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 1kj4_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.320 177.300 0.034 0.000 1.155 1 P CA 0.000 63.135 63.100 0.058 0.000 0.800 1 P CB 0.000 31.735 31.700 0.059 0.000 0.726 2 Q N 1.377 121.197 119.800 0.034 0.000 2.589 2 Q HA 0.532 4.872 4.340 0.000 0.000 0.245 2 Q C -0.756 175.264 176.000 0.033 0.000 0.931 2 Q CA -0.638 55.181 55.803 0.027 0.000 0.730 2 Q CB 0.701 29.456 28.738 0.028 0.000 1.315 2 Q HN 0.516 nan 8.270 nan 0.000 0.469 3 I N 1.067 121.653 120.570 0.026 0.000 2.396 3 I HA 0.578 4.748 4.170 0.000 0.000 0.292 3 I C 0.106 176.236 176.117 0.021 0.000 0.999 3 I CA -0.378 60.941 61.300 0.032 0.000 1.310 3 I CB 1.625 39.642 38.000 0.027 0.000 1.404 3 I HN 0.477 nan 8.210 nan 0.000 0.496 4 T N 3.671 118.250 114.554 0.041 0.000 2.934 4 T HA 0.454 4.805 4.350 0.000 0.000 0.283 4 T C 0.570 175.251 174.700 -0.032 0.000 1.005 4 T CA -0.881 61.216 62.100 -0.005 0.000 1.041 4 T CB 1.625 70.535 68.868 0.070 0.000 1.042 4 T HN 0.677 nan 8.240 nan 0.000 0.505 5 L N 0.711 121.838 121.223 -0.160 0.000 2.688 5 L HA 0.270 4.610 4.340 0.000 0.000 0.234 5 L C 1.185 177.985 176.870 -0.116 0.000 1.192 5 L CA -0.431 54.327 54.840 -0.137 0.000 0.984 5 L CB -0.531 41.420 42.059 -0.180 0.000 1.232 5 L HN 0.785 nan 8.230 nan 0.000 0.465 6 W N 0.919 122.219 121.300 -0.000 0.000 2.538 6 W HA -0.128 4.532 4.660 -0.000 0.000 0.254 6 W C 1.163 177.681 176.519 -0.002 0.000 1.249 6 W CA 0.310 57.654 57.345 -0.000 0.000 1.253 6 W CB 0.341 29.802 29.460 0.002 0.000 1.130 6 W HN 0.030 nan 8.180 nan 0.000 0.618 7 K N -1.373 119.143 120.400 0.194 0.000 2.736 7 K HA 0.125 4.445 4.320 0.000 0.000 0.290 7 K C -0.780 175.860 176.600 0.068 0.000 1.033 7 K CA -0.841 55.518 56.287 0.121 0.000 0.852 7 K CB 0.463 33.037 32.500 0.123 0.000 1.494 7 K HN -0.231 nan 8.250 nan 0.000 0.378 8 R N 2.583 123.110 120.500 0.045 0.000 3.150 8 R HA -0.066 4.274 4.340 0.000 0.000 0.279 8 R C -1.780 174.536 176.300 0.028 0.000 0.742 8 R CA -0.033 56.083 56.100 0.027 0.000 1.080 8 R CB -0.319 29.994 30.300 0.022 0.000 0.918 8 R HN 0.280 nan 8.270 nan 0.000 0.386 9 P HA -0.020 nan 4.420 nan 0.000 0.244 9 P C -0.397 176.913 177.300 0.016 0.000 1.723 9 P CA 0.403 63.514 63.100 0.018 0.000 1.110 9 P CB 0.079 31.782 31.700 0.006 0.000 1.972 10 L N 2.949 124.184 121.223 0.021 0.000 2.305 10 L HA 0.394 4.734 4.340 0.000 0.000 0.281 10 L C 0.998 177.879 176.870 0.019 0.000 1.085 10 L CA -0.638 54.212 54.840 0.017 0.000 0.813 10 L CB 1.405 43.474 42.059 0.016 0.000 1.157 10 L HN 0.105 nan 8.230 nan 0.000 0.436 11 V N -0.058 119.866 119.914 0.017 0.000 3.158 11 V HA 0.675 4.795 4.120 0.000 0.000 0.311 11 V C -0.225 175.879 176.094 0.016 0.000 1.181 11 V CA -0.585 61.727 62.300 0.020 0.000 1.054 11 V CB 2.145 33.982 31.823 0.024 0.000 1.085 11 V HN 0.633 nan 8.190 nan 0.000 0.446 12 T N 3.443 118.007 114.554 0.017 0.000 2.824 12 T HA 0.769 5.119 4.350 0.000 0.000 0.280 12 T C -0.269 174.439 174.700 0.014 0.000 0.995 12 T CA -0.133 61.974 62.100 0.012 0.000 1.009 12 T CB 0.899 69.773 68.868 0.010 0.000 0.955 12 T HN 0.974 nan 8.240 nan 0.000 0.452 13 I N -1.654 118.921 120.570 0.008 0.000 2.545 13 I HA 0.852 5.022 4.170 0.000 0.000 0.292 13 I C 0.119 176.236 176.117 0.000 0.000 1.040 13 I CA -1.590 59.715 61.300 0.009 0.000 1.068 13 I CB 1.713 39.717 38.000 0.007 0.000 1.251 13 I HN 0.548 nan 8.210 nan 0.000 0.424 14 R N 4.661 125.161 120.500 0.001 0.000 2.565 14 R HA 0.479 4.819 4.340 0.000 0.000 0.286 14 R C -0.653 175.641 176.300 -0.010 0.000 1.256 14 R CA -0.433 55.663 56.100 -0.006 0.000 1.238 14 R CB -0.105 30.192 30.300 -0.004 0.000 1.153 14 R HN 0.708 nan 8.270 nan 0.000 0.553 15 I N 2.125 122.683 120.570 -0.019 0.000 2.293 15 I HA 0.435 4.605 4.170 0.000 0.000 0.299 15 I C 1.017 177.110 176.117 -0.039 0.000 1.153 15 I CA 0.371 61.653 61.300 -0.030 0.000 1.302 15 I CB 0.453 38.426 38.000 -0.044 0.000 1.460 15 I HN 0.965 nan 8.210 nan 0.000 0.552 16 G N 4.920 113.704 108.800 -0.028 0.000 2.587 16 G HA2 -0.045 3.915 3.960 0.000 0.000 0.274 16 G HA3 -0.045 3.915 3.960 0.000 0.000 0.274 16 G C 0.846 175.733 174.900 -0.022 0.000 1.046 16 G CA 0.012 45.096 45.100 -0.027 0.000 1.308 16 G HN 1.730 nan 8.290 nan 0.000 0.529 17 G N -0.290 108.502 108.800 -0.014 0.000 2.468 17 G HA2 -0.142 3.818 3.960 0.000 0.000 0.311 17 G HA3 -0.142 3.818 3.960 0.000 0.000 0.311 17 G C 0.400 175.292 174.900 -0.014 0.000 0.942 17 G CA 1.706 46.800 45.100 -0.011 0.000 0.893 17 G HN 1.675 nan 8.290 nan 0.000 0.513 18 Q N -0.877 118.912 119.800 -0.018 0.000 2.274 18 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 18 Q C -0.248 175.741 176.000 -0.018 0.000 1.015 18 Q CA -0.973 54.818 55.803 -0.019 0.000 0.775 18 Q CB 0.990 29.711 28.738 -0.028 0.000 1.256 18 Q HN 0.240 nan 8.270 nan 0.000 0.442 19 L N 4.026 125.241 121.223 -0.013 0.000 2.331 19 L HA 0.493 4.833 4.340 0.000 0.000 0.278 19 L C -0.090 176.773 176.870 -0.012 0.000 1.106 19 L CA 0.000 54.834 54.840 -0.011 0.000 0.824 19 L CB 0.641 42.696 42.059 -0.007 0.000 1.142 19 L HN 0.548 nan 8.230 nan 0.000 0.443 20 K N 2.972 123.366 120.400 -0.011 0.000 2.480 20 K HA 0.415 4.735 4.320 0.000 0.000 0.258 20 K C -1.259 175.338 176.600 -0.006 0.000 0.990 20 K CA -0.808 55.472 56.287 -0.012 0.000 0.857 20 K CB 2.965 35.454 32.500 -0.019 0.000 1.384 20 K HN 0.460 nan 8.250 nan 0.000 0.446 21 E N 0.983 121.180 120.200 -0.004 0.000 2.165 21 E HA 0.538 4.888 4.350 0.000 0.000 0.266 21 E C -1.570 175.030 176.600 -0.000 0.000 0.889 21 E CA -0.538 55.862 56.400 0.000 0.000 0.756 21 E CB 1.584 31.285 29.700 0.002 0.000 1.131 21 E HN 0.664 nan 8.360 nan 0.000 0.411 22 A N 3.810 126.631 122.820 0.002 0.000 2.386 22 A HA 0.585 4.905 4.320 0.000 0.000 0.308 22 A C -1.487 176.100 177.584 0.004 0.000 1.128 22 A CA -0.798 51.240 52.037 0.002 0.000 0.789 22 A CB 1.263 20.263 19.000 -0.000 0.000 1.325 22 A HN 0.578 nan 8.150 nan 0.000 0.437 23 L N 1.563 122.788 121.223 0.003 0.000 2.255 23 L HA 0.442 4.782 4.340 0.000 0.000 0.289 23 L C -0.612 176.258 176.870 0.000 0.000 1.046 23 L CA -0.206 54.636 54.840 0.003 0.000 0.816 23 L CB 0.209 42.269 42.059 0.002 0.000 1.197 23 L HN 0.587 nan 8.230 nan 0.000 0.427 24 L N 5.597 126.820 121.223 0.001 0.000 2.654 24 L HA 0.045 4.385 4.340 0.000 0.000 0.271 24 L C 0.321 177.186 176.870 -0.007 0.000 1.169 24 L CA 0.610 55.448 54.840 -0.003 0.000 0.947 24 L CB -0.375 41.682 42.059 -0.004 0.000 1.232 24 L HN 0.750 nan 8.230 nan 0.000 0.486 25 N N 1.329 120.025 118.700 -0.008 0.000 2.399 25 N HA 0.193 4.933 4.740 0.000 0.000 0.280 25 N C 0.805 176.308 175.510 -0.012 0.000 1.008 25 N CA -0.332 52.712 53.050 -0.010 0.000 0.894 25 N CB 1.422 39.905 38.487 -0.007 0.000 1.273 25 N HN 0.590 nan 8.380 nan 0.000 0.486 26 T N -0.452 114.092 114.554 -0.016 0.000 3.057 26 T HA 0.102 4.452 4.350 0.000 0.000 0.254 26 T C 1.618 176.309 174.700 -0.014 0.000 1.094 26 T CA 0.309 62.400 62.100 -0.015 0.000 1.088 26 T CB 0.081 68.937 68.868 -0.019 0.000 0.934 26 T HN 0.454 nan 8.240 nan 0.000 0.497 27 G N 0.855 109.645 108.800 -0.016 0.000 2.920 27 G HA2 0.504 4.464 3.960 0.000 0.000 0.208 27 G HA3 0.504 4.464 3.960 0.000 0.000 0.208 27 G C 0.370 175.266 174.900 -0.007 0.000 1.159 27 G CA 0.095 45.187 45.100 -0.013 0.000 0.784 27 G HN 0.834 nan 8.290 nan 0.000 0.535 28 A N -0.198 122.618 122.820 -0.006 0.000 2.355 28 A HA 0.592 4.912 4.320 0.000 0.000 0.317 28 A C 0.434 178.015 177.584 -0.005 0.000 1.094 28 A CA -0.521 51.514 52.037 -0.004 0.000 0.764 28 A CB 1.338 20.336 19.000 -0.003 0.000 1.230 28 A HN -0.014 nan 8.150 nan 0.000 0.448 29 D N 0.598 120.995 120.400 -0.005 0.000 2.103 29 D HA -0.027 4.613 4.640 0.000 0.000 0.199 29 D C 0.184 176.481 176.300 -0.005 0.000 0.978 29 D CA 1.472 55.468 54.000 -0.007 0.000 0.829 29 D CB 0.330 41.123 40.800 -0.011 0.000 0.981 29 D HN 0.645 nan 8.370 nan 0.000 0.464 30 D N -0.642 119.756 120.400 -0.004 0.000 2.595 30 D HA 0.277 4.917 4.640 0.000 0.000 0.268 30 D C -0.400 175.902 176.300 0.003 0.000 1.181 30 D CA -0.170 53.831 54.000 0.001 0.000 1.085 30 D CB 1.211 42.011 40.800 0.001 0.000 1.186 30 D HN -0.225 nan 8.370 nan 0.000 0.621 31 T N 0.635 115.195 114.554 0.009 0.000 2.809 31 T HA 0.425 4.775 4.350 0.000 0.000 0.296 31 T C -0.401 174.305 174.700 0.011 0.000 1.015 31 T CA -0.515 61.590 62.100 0.008 0.000 0.954 31 T CB 0.971 69.845 68.868 0.010 0.000 0.950 31 T HN 0.011 nan 8.240 nan 0.000 0.450 32 V N 5.623 125.540 119.914 0.005 0.000 2.417 32 V HA 0.548 4.668 4.120 0.000 0.000 0.291 32 V C -0.279 175.813 176.094 -0.003 0.000 1.024 32 V CA -0.855 61.447 62.300 0.004 0.000 0.861 32 V CB 1.425 33.249 31.823 0.002 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.436 33 L N 3.035 124.254 121.223 -0.007 0.000 2.346 33 L HA 0.701 5.041 4.340 0.000 0.000 0.276 33 L C 0.604 177.462 176.870 -0.021 0.000 1.006 33 L CA -0.635 54.194 54.840 -0.017 0.000 0.817 33 L CB 1.796 43.837 42.059 -0.029 0.000 1.272 33 L HN 0.832 nan 8.230 nan 0.000 0.421 34 E N 2.080 122.267 120.200 -0.021 0.000 2.398 34 E HA 0.066 4.416 4.350 0.000 0.000 0.263 34 E C 0.096 176.677 176.600 -0.032 0.000 1.046 34 E CA -0.563 55.823 56.400 -0.023 0.000 0.908 34 E CB 0.270 29.959 29.700 -0.019 0.000 0.963 34 E HN 0.595 nan 8.360 nan 0.000 0.431 35 E N 0.506 120.684 120.200 -0.036 0.000 3.661 35 E HA -0.128 4.222 4.350 0.000 0.000 0.262 35 E C 0.272 176.846 176.600 -0.042 0.000 0.817 35 E CA 1.094 57.468 56.400 -0.043 0.000 0.977 35 E CB -0.900 28.776 29.700 -0.040 0.000 0.854 35 E HN 0.617 nan 8.360 nan 0.000 0.566 36 M N -0.074 119.493 119.600 -0.055 0.000 2.704 36 M HA 0.526 5.006 4.480 0.000 0.000 0.284 36 M C -0.212 176.042 176.300 -0.077 0.000 1.275 36 M CA -0.682 54.580 55.300 -0.064 0.000 0.811 36 M CB 1.770 34.324 32.600 -0.078 0.000 1.741 36 M HN 0.035 nan 8.290 nan 0.000 0.458 37 N N 1.743 120.399 118.700 -0.074 0.000 2.626 37 N HA 0.642 5.382 4.740 0.000 0.000 0.242 37 N C -1.540 173.906 175.510 -0.107 0.000 1.005 37 N CA -0.628 52.387 53.050 -0.059 0.000 0.905 37 N CB 0.619 39.101 38.487 -0.008 0.000 1.128 37 N HN 0.636 nan 8.380 nan 0.000 0.512 38 L N 1.943 123.019 121.223 -0.245 0.000 2.350 38 L HA 0.449 4.789 4.340 0.000 0.000 0.275 38 L C -0.447 176.385 176.870 -0.064 0.000 1.099 38 L CA -1.509 53.150 54.840 -0.303 0.000 0.808 38 L CB 1.807 43.393 42.059 -0.788 0.000 1.149 38 L HN 0.502 nan 8.230 nan 0.000 0.442 39 P HA -0.121 nan 4.420 nan 0.000 0.212 39 P C 0.760 178.161 177.300 0.168 0.000 1.178 39 P CA 0.733 63.880 63.100 0.078 0.000 0.915 39 P CB -0.093 31.633 31.700 0.043 0.000 0.788 40 G N 0.276 109.189 108.800 0.188 0.000 2.855 40 G HA2 0.303 4.263 3.960 0.000 0.000 0.248 40 G HA3 0.303 4.263 3.960 0.000 0.000 0.248 40 G C 0.252 175.349 174.900 0.327 0.000 1.243 40 G CA 0.406 45.646 45.100 0.233 0.000 0.881 40 G HN 0.614 nan 8.290 nan 0.000 0.598 41 K N -0.065 120.423 120.400 0.147 0.000 2.126 41 K HA 0.595 4.915 4.320 0.000 0.000 0.257 41 K C 0.322 176.850 176.600 -0.120 0.000 1.007 41 K CA -0.057 56.213 56.287 -0.029 0.000 0.928 41 K CB 0.625 33.037 32.500 -0.147 0.000 1.013 41 K HN 0.826 nan 8.250 nan 0.000 0.473 42 W N -1.828 119.263 121.300 -0.350 0.000 3.459 42 W HA 0.819 5.479 4.660 0.000 0.000 0.340 42 W C -0.185 176.166 176.519 -0.280 0.000 1.275 42 W CA -0.253 56.760 57.345 -0.554 0.000 0.985 42 W CB 0.313 29.214 29.460 -0.932 0.000 1.745 42 W HN 0.897 nan 8.180 nan 0.000 0.627 43 K N 1.118 121.658 120.400 0.233 0.000 2.557 43 K HA 0.526 4.846 4.320 0.000 0.000 0.261 43 K C -3.146 173.637 176.600 0.306 0.000 0.932 43 K CA -1.330 55.058 56.287 0.168 0.000 0.829 43 K CB 1.084 33.597 32.500 0.022 0.000 1.358 43 K HN 0.367 nan 8.250 nan 0.000 0.430 44 P HA 0.492 nan 4.420 nan 0.000 0.274 44 P C -0.990 176.355 177.300 0.074 0.000 1.246 44 P CA -0.184 63.023 63.100 0.178 0.000 0.795 44 P CB 1.056 32.867 31.700 0.186 0.000 1.006 45 K N 0.730 121.148 120.400 0.031 0.000 2.578 45 K HA 0.397 4.717 4.320 0.000 0.000 0.269 45 K C -1.132 175.456 176.600 -0.020 0.000 0.941 45 K CA -0.672 55.616 56.287 0.001 0.000 0.847 45 K CB 1.410 33.908 32.500 -0.003 0.000 1.397 45 K HN 0.298 nan 8.250 nan 0.000 0.422 46 M N 5.297 124.867 119.600 -0.050 0.000 2.209 46 M HA 0.444 4.924 4.480 0.000 0.000 0.355 46 M C -0.116 176.083 176.300 -0.168 0.000 1.171 46 M CA -0.627 54.620 55.300 -0.088 0.000 1.069 46 M CB 0.374 32.904 32.600 -0.116 0.000 1.622 46 M HN 0.606 nan 8.290 nan 0.000 0.459 47 I N -0.657 119.828 120.570 -0.141 0.000 2.969 47 I HA 0.945 5.115 4.170 0.000 0.000 0.307 47 I C 0.030 176.084 176.117 -0.105 0.000 1.149 47 I CA -0.979 60.229 61.300 -0.153 0.000 1.008 47 I CB 2.255 40.217 38.000 -0.065 0.000 1.232 47 I HN 0.601 nan 8.210 nan 0.000 0.435 48 G N 1.218 109.966 108.800 -0.087 0.000 2.477 48 G HA2 0.740 4.700 3.960 0.000 0.000 0.304 48 G HA3 0.740 4.700 3.960 0.000 0.000 0.304 48 G C -0.512 174.448 174.900 0.100 0.000 1.175 48 G CA -0.450 44.715 45.100 0.108 0.000 0.907 48 G HN 1.160 nan 8.290 nan 0.000 0.509 49 G N -0.979 107.903 108.800 0.137 0.000 2.649 49 G HA2 0.397 4.357 3.960 0.000 0.000 0.290 49 G HA3 0.397 4.357 3.960 0.000 0.000 0.290 49 G C 0.734 175.674 174.900 0.067 0.000 1.426 49 G CA -0.491 44.655 45.100 0.077 0.000 0.794 49 G HN 0.771 nan 8.290 nan 0.000 0.483 50 I N -0.182 120.411 120.570 0.039 0.000 2.502 50 I HA -0.074 4.096 4.170 0.000 0.000 0.258 50 I C 1.719 177.848 176.117 0.020 0.000 1.172 50 I CA 2.011 63.326 61.300 0.025 0.000 1.430 50 I CB 0.125 38.133 38.000 0.013 0.000 1.086 50 I HN 0.514 nan 8.210 nan 0.000 0.440 51 G N -0.135 108.679 108.800 0.024 0.000 3.519 51 G HA2 0.531 4.491 3.960 0.000 0.000 0.269 51 G HA3 0.531 4.491 3.960 0.000 0.000 0.269 51 G C 0.307 175.204 174.900 -0.004 0.000 1.028 51 G CA 0.373 45.477 45.100 0.006 0.000 0.809 51 G HN 0.695 nan 8.290 nan 0.000 0.521 52 G N -0.351 108.461 108.800 0.021 0.000 2.293 52 G HA2 0.210 4.170 3.960 0.000 0.000 0.282 52 G HA3 0.210 4.170 3.960 0.000 0.000 0.282 52 G C -1.257 173.764 174.900 0.202 0.000 1.299 52 G CA -1.064 44.019 45.100 -0.029 0.000 1.018 52 G HN 0.127 nan 8.290 nan 0.000 0.478 53 F N 0.718 120.667 119.950 -0.002 0.000 2.440 53 F HA 0.890 5.417 4.527 0.000 0.000 0.328 53 F C 1.096 176.894 175.800 -0.003 0.000 1.070 53 F CA -1.242 56.758 58.000 -0.002 0.000 1.011 53 F CB 1.342 40.342 39.000 0.000 0.000 1.226 53 F HN 0.732 nan 8.300 nan 0.000 0.491 54 I N -1.236 119.451 120.570 0.195 0.000 3.102 54 I HA 0.542 4.712 4.170 0.000 0.000 0.310 54 I C -1.358 174.792 176.117 0.056 0.000 1.246 54 I CA -1.189 60.169 61.300 0.096 0.000 0.979 54 I CB 2.640 40.675 38.000 0.058 0.000 1.267 54 I HN 0.468 nan 8.210 nan 0.000 0.451 55 K N 2.805 123.223 120.400 0.030 0.000 2.138 55 K HA 0.780 5.100 4.320 0.000 0.000 0.263 55 K C -1.111 175.477 176.600 -0.021 0.000 0.965 55 K CA -0.616 55.675 56.287 0.007 0.000 0.868 55 K CB 1.866 34.372 32.500 0.009 0.000 1.083 55 K HN 0.719 nan 8.250 nan 0.000 0.443 56 V N 0.212 120.107 119.914 -0.032 0.000 3.114 56 V HA 0.592 4.712 4.120 0.000 0.000 0.308 56 V C -0.969 175.074 176.094 -0.085 0.000 1.168 56 V CA -1.249 61.017 62.300 -0.056 0.000 1.015 56 V CB 1.758 33.565 31.823 -0.026 0.000 1.050 56 V HN 0.799 nan 8.190 nan 0.000 0.433 57 R N 1.800 122.206 120.500 -0.157 0.000 2.410 57 R HA 0.515 4.855 4.340 0.000 0.000 0.288 57 R C -0.625 175.635 176.300 -0.066 0.000 1.051 57 R CA -0.438 55.510 56.100 -0.254 0.000 1.021 57 R CB 1.468 31.399 30.300 -0.615 0.000 1.032 57 R HN 0.907 nan 8.270 nan 0.000 0.481 58 Q N 2.836 122.605 119.800 -0.051 0.000 2.330 58 Q HA 0.281 4.621 4.340 0.000 0.000 0.269 58 Q C -1.696 174.270 176.000 -0.056 0.000 1.022 58 Q CA -0.639 55.178 55.803 0.024 0.000 0.796 58 Q CB 1.238 29.999 28.738 0.039 0.000 1.271 58 Q HN 0.498 nan 8.270 nan 0.000 0.450 59 Y N 1.494 121.853 120.300 0.098 0.000 2.377 59 Y HA 0.392 4.942 4.550 -0.000 0.000 0.339 59 Y C -0.023 175.913 175.900 0.060 0.000 1.011 59 Y CA -0.712 57.448 58.100 0.099 0.000 1.093 59 Y CB 1.610 40.123 38.460 0.088 0.000 1.201 59 Y HN 0.529 nan 8.280 nan 0.000 0.455 60 D N 1.777 122.289 120.400 0.187 0.000 2.272 60 D HA 0.187 4.827 4.640 0.000 0.000 0.247 60 D C -0.549 175.810 176.300 0.099 0.000 0.990 60 D CA -0.368 53.700 54.000 0.113 0.000 0.931 60 D CB 1.388 42.229 40.800 0.068 0.000 1.195 60 D HN 0.603 nan 8.370 nan 0.000 0.477 61 Q N 0.295 120.135 119.800 0.068 0.000 2.439 61 Q HA -0.178 4.162 4.340 0.000 0.000 0.325 61 Q C -0.441 175.591 176.000 0.053 0.000 1.372 61 Q CA 0.393 56.227 55.803 0.052 0.000 0.909 61 Q CB -0.888 27.875 28.738 0.043 0.000 1.167 61 Q HN 0.343 nan 8.270 nan 0.000 0.418 62 I N 1.058 121.660 120.570 0.054 0.000 2.342 62 I HA 0.275 4.445 4.170 0.000 0.000 0.291 62 I C -1.978 174.153 176.117 0.022 0.000 1.010 62 I CA -2.555 58.767 61.300 0.037 0.000 1.308 62 I CB 0.806 38.822 38.000 0.026 0.000 1.400 62 I HN -0.056 nan 8.210 nan 0.000 0.488 63 P HA 0.241 nan 4.420 nan 0.000 0.281 63 P C -0.743 176.561 177.300 0.007 0.000 1.286 63 P CA -0.102 63.005 63.100 0.013 0.000 0.772 63 P CB 0.864 32.571 31.700 0.011 0.000 0.862 64 V N 2.195 122.117 119.914 0.012 0.000 2.604 64 V HA 0.666 4.786 4.120 0.000 0.000 0.305 64 V C 0.388 176.494 176.094 0.020 0.000 1.043 64 V CA -0.736 61.570 62.300 0.011 0.000 0.888 64 V CB 1.601 33.430 31.823 0.010 0.000 0.995 64 V HN 0.458 nan 8.190 nan 0.000 0.429 65 E N 4.633 124.844 120.200 0.018 0.000 2.129 65 E HA 0.737 5.087 4.350 0.000 0.000 0.268 65 E C -0.850 175.772 176.600 0.036 0.000 0.900 65 E CA -0.497 55.919 56.400 0.027 0.000 0.755 65 E CB 1.510 31.217 29.700 0.012 0.000 1.117 65 E HN 0.704 nan 8.360 nan 0.000 0.410 66 I N 1.345 121.955 120.570 0.065 0.000 2.355 66 I HA 0.241 4.411 4.170 0.000 0.000 0.288 66 I C -0.051 176.135 176.117 0.114 0.000 0.999 66 I CA -0.984 60.359 61.300 0.071 0.000 1.163 66 I CB 1.421 39.458 38.000 0.062 0.000 1.316 66 I HN 0.724 nan 8.210 nan 0.000 0.454 67 C N 6.105 125.453 119.300 0.079 0.000 2.977 67 C HA -0.157 4.303 4.460 0.000 0.000 0.252 67 C C 1.715 176.743 174.990 0.064 0.000 1.310 67 C CA 0.886 59.955 59.018 0.084 0.000 2.393 67 C CB -2.545 25.264 27.740 0.116 0.000 1.512 67 C HN 1.306 nan 8.230 nan 0.000 0.453 68 G N 0.238 109.025 108.800 -0.021 0.000 2.220 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.269 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.269 68 G C -0.027 174.715 174.900 -0.263 0.000 0.977 68 G CA 0.760 45.775 45.100 -0.143 0.000 0.634 68 G HN 0.919 nan 8.290 nan 0.000 0.539 69 H N 1.050 120.122 119.070 0.003 0.000 2.519 69 H HA 0.610 5.166 4.556 0.000 0.000 0.316 69 H C 0.622 175.951 175.328 0.003 0.000 1.065 69 H CA 0.366 56.416 56.048 0.003 0.000 1.264 69 H CB 1.298 31.063 29.762 0.004 0.000 1.413 69 H HN 0.617 nan 8.280 nan 0.000 0.465 70 K N 1.522 121.974 120.400 0.087 0.000 2.172 70 K HA 0.766 5.086 4.320 0.000 0.000 0.276 70 K C -0.478 176.157 176.600 0.059 0.000 1.013 70 K CA -0.274 56.045 56.287 0.054 0.000 0.913 70 K CB 1.360 33.876 32.500 0.026 0.000 1.055 70 K HN 0.813 nan 8.250 nan 0.000 0.461 71 A N 1.420 124.266 122.820 0.043 0.000 2.604 71 A HA 0.798 5.118 4.320 0.000 0.000 0.295 71 A C -1.274 176.325 177.584 0.026 0.000 1.067 71 A CA -0.595 51.463 52.037 0.034 0.000 0.683 71 A CB 0.974 19.994 19.000 0.033 0.000 1.281 71 A HN 0.710 nan 8.150 nan 0.000 0.407 72 I N 0.870 121.454 120.570 0.023 0.000 2.569 72 I HA 0.801 4.971 4.170 0.000 0.000 0.296 72 I C 0.677 176.808 176.117 0.024 0.000 1.028 72 I CA -0.290 61.024 61.300 0.023 0.000 1.082 72 I CB 2.352 40.365 38.000 0.022 0.000 1.264 72 I HN 1.078 nan 8.210 nan 0.000 0.429 73 G N 2.691 111.508 108.800 0.028 0.000 2.348 73 G HA2 0.266 4.226 3.960 0.000 0.000 0.296 73 G HA3 0.266 4.226 3.960 0.000 0.000 0.296 73 G C -1.403 173.524 174.900 0.044 0.000 1.258 73 G CA -0.566 44.553 45.100 0.031 0.000 0.868 73 G HN 0.383 nan 8.290 nan 0.000 0.488 74 T N 0.497 115.078 114.554 0.045 0.000 2.780 74 T HA 0.549 4.899 4.350 0.000 0.000 0.294 74 T C -0.168 174.570 174.700 0.063 0.000 0.949 74 T CA -0.078 62.060 62.100 0.063 0.000 1.074 74 T CB 1.371 70.270 68.868 0.051 0.000 0.910 74 T HN 0.541 nan 8.240 nan 0.000 0.501 75 V N 5.043 125.015 119.914 0.096 0.000 2.555 75 V HA 0.495 4.615 4.120 0.000 0.000 0.302 75 V C -0.331 175.844 176.094 0.134 0.000 1.038 75 V CA -0.891 61.457 62.300 0.080 0.000 0.887 75 V CB 1.767 33.613 31.823 0.038 0.000 0.991 75 V HN 0.715 nan 8.190 nan 0.000 0.434 76 L N 5.020 126.295 121.223 0.085 0.000 2.305 76 L HA 0.630 4.970 4.340 0.000 0.000 0.284 76 L C -0.723 176.184 176.870 0.061 0.000 1.013 76 L CA -0.763 54.129 54.840 0.086 0.000 0.819 76 L CB 1.888 43.971 42.059 0.040 0.000 1.227 76 L HN 0.342 nan 8.230 nan 0.000 0.417 77 V N 2.202 122.167 119.914 0.084 0.000 2.427 77 V HA 0.945 5.065 4.120 0.000 0.000 0.286 77 V C 0.494 176.575 176.094 -0.022 0.000 1.034 77 V CA -0.266 62.049 62.300 0.026 0.000 0.893 77 V CB 1.159 33.012 31.823 0.050 0.000 0.982 77 V HN 0.984 nan 8.190 nan 0.000 0.452 78 G N 4.813 113.594 108.800 -0.031 0.000 2.322 78 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 78 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 78 G C -3.352 171.532 174.900 -0.028 0.000 1.369 78 G CA -0.753 44.322 45.100 -0.042 0.000 0.821 78 G HN 0.477 nan 8.290 nan 0.000 0.536 79 P HA 0.275 nan 4.420 nan 0.000 0.268 79 P C -0.311 176.985 177.300 -0.006 0.000 1.282 79 P CA 0.677 63.769 63.100 -0.014 0.000 0.880 79 P CB 0.747 32.440 31.700 -0.012 0.000 0.971 80 T N 3.674 118.224 114.554 -0.007 0.000 2.900 80 T HA 0.474 4.824 4.350 0.000 0.000 0.295 80 T C -1.350 173.348 174.700 -0.003 0.000 1.044 80 T CA -1.954 60.145 62.100 -0.002 0.000 0.995 80 T CB 1.376 70.242 68.868 -0.003 0.000 1.072 80 T HN 0.110 nan 8.240 nan 0.000 0.473 81 P HA 0.062 nan 4.420 nan 0.000 0.217 81 P C 0.510 177.810 177.300 -0.001 0.000 1.150 81 P CA 1.008 64.108 63.100 -0.000 0.000 0.832 81 P CB -0.050 31.651 31.700 0.001 0.000 0.787 82 V N -3.612 116.301 119.914 -0.001 0.000 3.159 82 V HA 0.548 4.668 4.120 0.000 0.000 0.308 82 V C -0.928 175.164 176.094 -0.003 0.000 1.190 82 V CA -1.379 60.919 62.300 -0.002 0.000 1.037 82 V CB 1.819 33.642 31.823 0.000 0.000 1.060 82 V HN -0.169 nan 8.190 nan 0.000 0.437 83 N N 1.671 120.369 118.700 -0.004 0.000 2.518 83 N HA 0.571 5.311 4.740 0.000 0.000 0.266 83 N C -0.753 174.756 175.510 -0.003 0.000 1.196 83 N CA 0.173 53.219 53.050 -0.005 0.000 0.947 83 N CB 1.113 39.595 38.487 -0.007 0.000 1.098 83 N HN 0.734 nan 8.380 nan 0.000 0.450 84 I N 2.127 122.695 120.570 -0.003 0.000 2.582 84 I HA 0.328 4.498 4.170 0.000 0.000 0.292 84 I C -0.638 175.478 176.117 -0.001 0.000 1.066 84 I CA -0.701 60.598 61.300 -0.002 0.000 1.053 84 I CB 2.152 40.151 38.000 -0.001 0.000 1.241 84 I HN 0.143 nan 8.210 nan 0.000 0.421 85 I N 4.635 125.204 120.570 -0.001 0.000 2.354 85 I HA 0.424 4.594 4.170 0.000 0.000 0.286 85 I C 0.587 176.703 176.117 -0.002 0.000 1.007 85 I CA -0.071 61.229 61.300 -0.000 0.000 1.167 85 I CB 1.088 39.088 38.000 0.000 0.000 1.320 85 I HN 0.626 nan 8.210 nan 0.000 0.458 86 G N 5.234 114.034 108.800 -0.001 0.000 2.521 86 G HA2 0.436 4.396 3.960 0.000 0.000 0.323 86 G HA3 0.436 4.396 3.960 0.000 0.000 0.323 86 G C 0.912 175.809 174.900 -0.004 0.000 1.211 86 G CA -0.559 44.539 45.100 -0.003 0.000 0.979 86 G HN 0.601 nan 8.290 nan 0.000 0.490 87 R N -0.064 120.433 120.500 -0.005 0.000 2.140 87 R HA -0.278 4.062 4.340 0.000 0.000 0.250 87 R C 2.343 178.641 176.300 -0.004 0.000 1.150 87 R CA 2.023 58.120 56.100 -0.006 0.000 0.966 87 R CB -0.554 29.742 30.300 -0.005 0.000 0.869 87 R HN 0.776 nan 8.270 nan 0.000 0.445 88 N N 0.781 119.480 118.700 -0.002 0.000 2.182 88 N HA -0.220 4.520 4.740 0.000 0.000 0.192 88 N C 1.447 176.959 175.510 0.003 0.000 1.007 88 N CA 1.753 54.804 53.050 0.002 0.000 0.873 88 N CB -0.266 38.224 38.487 0.005 0.000 0.998 88 N HN 0.308 nan 8.380 nan 0.000 0.436 89 L N -1.205 120.019 121.223 0.001 0.000 2.577 89 L HA 0.284 4.624 4.340 0.000 0.000 0.225 89 L C 1.950 178.816 176.870 -0.007 0.000 1.053 89 L CA -0.073 54.768 54.840 0.002 0.000 0.866 89 L CB -0.025 42.037 42.059 0.005 0.000 1.132 89 L HN 0.127 nan 8.230 nan 0.000 0.486 90 L N 0.154 121.370 121.223 -0.012 0.000 2.265 90 L HA -0.175 4.165 4.340 0.000 0.000 0.215 90 L C 2.613 179.466 176.870 -0.028 0.000 1.117 90 L CA 1.789 56.615 54.840 -0.023 0.000 0.782 90 L CB -0.793 41.255 42.059 -0.020 0.000 0.914 90 L HN 0.449 nan 8.230 nan 0.000 0.441 91 T N -4.361 110.182 114.554 -0.017 0.000 2.942 91 T HA -0.144 4.206 4.350 0.000 0.000 0.265 91 T C 1.764 176.454 174.700 -0.017 0.000 1.062 91 T CA 0.484 62.574 62.100 -0.016 0.000 1.139 91 T CB -0.125 68.738 68.868 -0.008 0.000 0.883 91 T HN 0.320 nan 8.240 nan 0.000 0.468 92 Q N 0.864 120.657 119.800 -0.011 0.000 2.224 92 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 92 Q C 2.230 178.223 176.000 -0.012 0.000 0.970 92 Q CA 1.250 57.051 55.803 -0.004 0.000 0.865 92 Q CB -0.383 28.359 28.738 0.006 0.000 0.922 92 Q HN 0.839 nan 8.270 nan 0.000 0.445 93 I N -4.690 115.856 120.570 -0.039 0.000 3.883 93 I HA 0.356 4.526 4.170 0.000 0.000 0.326 93 I C 0.902 176.928 176.117 -0.153 0.000 1.283 93 I CA 0.502 61.742 61.300 -0.099 0.000 1.161 93 I CB 0.145 38.057 38.000 -0.147 0.000 1.012 93 I HN 0.107 nan 8.210 nan 0.000 0.421 94 G N 1.634 110.383 108.800 -0.086 0.000 2.160 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 94 G C 0.259 175.110 174.900 -0.081 0.000 1.022 94 G CA 0.093 45.149 45.100 -0.074 0.000 0.741 94 G HN 0.621 nan 8.290 nan 0.000 0.508 95 C N 1.711 120.963 119.300 -0.080 0.000 2.644 95 C HA 0.804 5.264 4.460 0.000 0.000 0.417 95 C C 1.174 176.144 174.990 -0.034 0.000 1.304 95 C CA 0.937 59.917 59.018 -0.063 0.000 2.035 95 C CB -0.070 27.636 27.740 -0.057 0.000 2.673 95 C HN 1.281 nan 8.230 nan 0.000 0.602 96 T N 4.570 119.111 114.554 -0.022 0.000 2.896 96 T HA 0.544 4.894 4.350 0.000 0.000 0.297 96 T C -0.972 173.735 174.700 0.012 0.000 1.108 96 T CA -0.797 61.301 62.100 -0.004 0.000 1.004 96 T CB 0.973 69.838 68.868 -0.004 0.000 1.159 96 T HN 0.679 nan 8.240 nan 0.000 0.499 97 L N 2.448 123.692 121.223 0.034 0.000 2.289 97 L HA 0.546 4.886 4.340 0.000 0.000 0.285 97 L C -0.371 176.567 176.870 0.113 0.000 1.049 97 L CA -0.809 54.072 54.840 0.068 0.000 0.804 97 L CB 0.881 42.987 42.059 0.077 0.000 1.195 97 L HN 0.712 nan 8.230 nan 0.000 0.428 98 N N 5.195 123.972 118.700 0.128 0.000 2.430 98 N HA 0.520 5.260 4.740 0.000 0.000 0.290 98 N C -1.151 174.470 175.510 0.186 0.000 1.063 98 N CA -0.316 52.797 53.050 0.105 0.000 0.883 98 N CB 2.438 40.942 38.487 0.029 0.000 1.465 98 N HN 0.359 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574