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 2psv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.838 120.648 119.800 0.018 0.000 2.271 2 Q HA 0.677 5.018 4.340 0.001 0.000 0.258 2 Q C -1.015 175.000 176.000 0.025 0.000 0.936 2 Q CA -0.623 55.191 55.803 0.018 0.000 0.909 2 Q CB 0.891 29.645 28.738 0.027 0.000 1.253 2 Q HN 0.397 nan 8.270 nan 0.000 0.440 3 I N 3.937 124.517 120.570 0.017 0.000 2.410 3 I HA 0.274 4.445 4.170 0.001 0.000 0.286 3 I C 0.312 176.439 176.117 0.017 0.000 1.009 3 I CA -0.801 60.512 61.300 0.022 0.000 1.111 3 I CB 1.850 39.853 38.000 0.005 0.000 1.262 3 I HN 0.716 nan 8.210 nan 0.000 0.443 4 T N 3.423 118.007 114.554 0.049 0.000 2.788 4 T HA 0.514 4.865 4.350 0.001 0.000 0.280 4 T C 0.397 175.058 174.700 -0.065 0.000 0.984 4 T CA -0.561 61.549 62.100 0.017 0.000 0.972 4 T CB 1.371 70.353 68.868 0.190 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.323 120.722 121.223 -0.296 0.000 3.066 5 L HA 0.336 4.677 4.340 0.001 0.000 0.265 5 L C 0.959 177.628 176.870 -0.336 0.000 1.232 5 L CA -0.584 54.087 54.840 -0.282 0.000 1.031 5 L CB -0.157 41.728 42.059 -0.289 0.000 1.379 5 L HN 0.761 nan 8.230 nan 0.000 0.563 6 W N 1.367 122.663 121.300 -0.007 0.000 2.402 6 W HA -0.049 4.612 4.660 0.002 0.000 0.286 6 W C 1.552 178.066 176.519 -0.008 0.000 1.221 6 W CA 0.664 58.005 57.345 -0.007 0.000 1.257 6 W CB -0.094 29.363 29.460 -0.005 0.000 1.120 6 W HN 0.055 nan 8.180 nan 0.000 0.551 7 K N 0.999 121.507 120.400 0.180 0.000 2.295 7 K HA 0.552 4.872 4.320 0.001 0.000 0.239 7 K C -0.186 176.436 176.600 0.037 0.000 0.991 7 K CA -1.096 55.250 56.287 0.098 0.000 0.845 7 K CB 0.340 32.897 32.500 0.095 0.000 1.197 7 K HN -0.022 nan 8.250 nan 0.000 0.441 8 R N 2.044 122.557 120.500 0.022 0.000 2.538 8 R HA 0.086 4.427 4.340 0.001 0.000 0.282 8 R C -1.856 174.445 176.300 0.003 0.000 1.009 8 R CA -1.166 54.935 56.100 0.002 0.000 1.063 8 R CB 0.373 30.673 30.300 0.000 0.000 0.945 8 R HN 0.512 nan 8.270 nan 0.000 0.414 9 P HA 0.038 nan 4.420 nan 0.000 0.241 9 P C -0.708 176.588 177.300 -0.006 0.000 1.760 9 P CA 0.244 63.340 63.100 -0.007 0.000 1.081 9 P CB 0.059 31.748 31.700 -0.020 0.000 1.975 10 L N 2.614 123.838 121.223 0.001 0.000 2.326 10 L HA 0.470 4.810 4.340 0.001 0.000 0.278 10 L C 0.843 177.715 176.870 0.004 0.000 1.092 10 L CA -0.736 54.105 54.840 0.001 0.000 0.810 10 L CB 1.495 43.556 42.059 0.003 0.000 1.153 10 L HN 0.102 nan 8.230 nan 0.000 0.439 11 V N -0.824 119.091 119.914 0.002 0.000 3.130 11 V HA 0.586 4.707 4.120 0.001 0.000 0.310 11 V C -0.155 175.943 176.094 0.006 0.000 1.158 11 V CA -0.676 61.628 62.300 0.006 0.000 1.029 11 V CB 1.885 33.712 31.823 0.007 0.000 1.057 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.452 119.012 114.554 0.010 0.000 2.832 12 T HA 0.657 5.008 4.350 0.001 0.000 0.296 12 T C 0.035 174.741 174.700 0.010 0.000 0.968 12 T CA 0.132 62.236 62.100 0.007 0.000 1.107 12 T CB 0.457 69.331 68.868 0.008 0.000 0.916 12 T HN 0.953 nan 8.240 nan 0.000 0.517 13 I N 0.276 120.849 120.570 0.004 0.000 2.846 13 I HA 0.806 4.977 4.170 0.001 0.000 0.307 13 I C -0.456 175.660 176.117 -0.001 0.000 1.053 13 I CA -1.526 59.776 61.300 0.004 0.000 1.050 13 I CB 2.157 40.157 38.000 -0.001 0.000 1.239 13 I HN 0.376 nan 8.210 nan 0.000 0.439 14 R N 4.718 125.217 120.500 -0.001 0.000 2.393 14 R HA 0.762 5.103 4.340 0.001 0.000 0.315 14 R C -1.631 174.662 176.300 -0.012 0.000 0.952 14 R CA -0.571 55.525 56.100 -0.007 0.000 0.842 14 R CB 1.591 31.889 30.300 -0.004 0.000 1.163 14 R HN 0.883 nan 8.270 nan 0.000 0.450 15 I N 2.944 123.500 120.570 -0.022 0.000 2.692 15 I HA 0.385 4.555 4.170 0.001 0.000 0.293 15 I C 0.389 176.480 176.117 -0.044 0.000 1.200 15 I CA -0.069 61.211 61.300 -0.033 0.000 1.036 15 I CB 2.050 40.023 38.000 -0.043 0.000 1.258 15 I HN 0.853 nan 8.210 nan 0.000 0.421 16 G N 4.587 113.359 108.800 -0.046 0.000 2.296 16 G HA2 -0.159 3.802 3.960 0.001 0.000 0.282 16 G HA3 -0.159 3.802 3.960 0.001 0.000 0.282 16 G C 1.066 175.946 174.900 -0.033 0.000 1.014 16 G CA 0.664 45.735 45.100 -0.048 0.000 0.812 16 G HN 2.112 nan 8.290 nan 0.000 0.508 17 G N -1.795 106.990 108.800 -0.024 0.000 2.179 17 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 17 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 17 G C 0.254 175.143 174.900 -0.018 0.000 0.977 17 G CA 1.414 46.504 45.100 -0.018 0.000 0.641 17 G HN 1.474 nan 8.290 nan 0.000 0.533 18 Q N -0.231 119.555 119.800 -0.023 0.000 2.266 18 Q HA 0.736 5.077 4.340 0.001 0.000 0.261 18 Q C -0.040 175.949 176.000 -0.019 0.000 0.985 18 Q CA -0.986 54.804 55.803 -0.022 0.000 0.873 18 Q CB 1.006 29.727 28.738 -0.028 0.000 1.306 18 Q HN 0.323 nan 8.270 nan 0.000 0.447 19 L N 3.130 124.344 121.223 -0.015 0.000 2.292 19 L HA 0.516 4.857 4.340 0.001 0.000 0.284 19 L C -0.302 176.560 176.870 -0.013 0.000 1.065 19 L CA -0.256 54.577 54.840 -0.011 0.000 0.806 19 L CB 1.092 43.147 42.059 -0.007 0.000 1.175 19 L HN 0.597 nan 8.230 nan 0.000 0.431 20 K N 1.714 122.107 120.400 -0.013 0.000 2.480 20 K HA 0.512 4.833 4.320 0.001 0.000 0.258 20 K C -1.323 175.271 176.600 -0.009 0.000 0.990 20 K CA -0.996 55.282 56.287 -0.014 0.000 0.857 20 K CB 2.346 34.835 32.500 -0.020 0.000 1.384 20 K HN 0.253 nan 8.250 nan 0.000 0.446 21 E N 0.747 120.941 120.200 -0.009 0.000 2.166 21 E HA 0.606 4.956 4.350 0.001 0.000 0.275 21 E C -1.705 174.890 176.600 -0.009 0.000 0.941 21 E CA -0.353 56.043 56.400 -0.006 0.000 0.784 21 E CB 1.755 31.452 29.700 -0.004 0.000 1.115 21 E HN 0.618 nan 8.360 nan 0.000 0.399 22 A N 3.327 126.142 122.820 -0.007 0.000 2.498 22 A HA 0.643 4.964 4.320 0.001 0.000 0.298 22 A C -1.736 175.842 177.584 -0.010 0.000 1.075 22 A CA -0.771 51.261 52.037 -0.010 0.000 0.714 22 A CB 1.073 20.067 19.000 -0.011 0.000 1.299 22 A HN 0.542 nan 8.150 nan 0.000 0.407 23 L N 1.795 123.010 121.223 -0.013 0.000 2.275 23 L HA 0.516 4.857 4.340 0.001 0.000 0.288 23 L C -0.631 176.229 176.870 -0.017 0.000 1.046 23 L CA -0.243 54.589 54.840 -0.015 0.000 0.805 23 L CB 0.645 42.693 42.059 -0.017 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 5.117 126.329 121.223 -0.018 0.000 2.456 24 L HA 0.233 4.573 4.340 0.001 0.000 0.277 24 L C -0.375 176.480 176.870 -0.025 0.000 1.124 24 L CA 0.083 54.909 54.840 -0.022 0.000 0.880 24 L CB 0.133 42.178 42.059 -0.025 0.000 1.192 24 L HN 0.599 nan 8.230 nan 0.000 0.463 25 D N 1.991 122.377 120.400 -0.024 0.000 2.408 25 D HA 0.098 4.739 4.640 0.001 0.000 0.261 25 D C 1.188 177.472 176.300 -0.026 0.000 1.190 25 D CA -0.389 53.594 54.000 -0.027 0.000 0.910 25 D CB 1.325 42.109 40.800 -0.026 0.000 1.097 25 D HN 0.572 nan 8.370 nan 0.000 0.522 26 T N -0.408 114.130 114.554 -0.027 0.000 2.962 26 T HA -0.005 4.346 4.350 0.001 0.000 0.270 26 T C 1.726 176.412 174.700 -0.023 0.000 1.088 26 T CA 0.787 62.874 62.100 -0.022 0.000 1.127 26 T CB 0.016 68.872 68.868 -0.021 0.000 0.883 26 T HN 0.289 nan 8.240 nan 0.000 0.493 27 G N 0.666 109.448 108.800 -0.029 0.000 2.920 27 G HA2 0.492 4.452 3.960 0.001 0.000 0.208 27 G HA3 0.492 4.452 3.960 0.001 0.000 0.208 27 G C 0.410 175.291 174.900 -0.032 0.000 1.159 27 G CA 0.016 45.097 45.100 -0.031 0.000 0.784 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.371 123.174 122.820 -0.028 0.000 2.276 28 A HA 0.536 4.857 4.320 0.001 0.000 0.316 28 A C 0.682 178.255 177.584 -0.019 0.000 1.229 28 A CA -0.503 51.517 52.037 -0.028 0.000 0.851 28 A CB 0.901 19.885 19.000 -0.027 0.000 1.165 28 A HN 0.048 nan 8.150 nan 0.000 0.513 29 D N 0.922 121.311 120.400 -0.018 0.000 2.117 29 D HA -0.043 4.598 4.640 0.001 0.000 0.198 29 D C -0.110 176.188 176.300 -0.002 0.000 0.982 29 D CA 1.555 55.550 54.000 -0.008 0.000 0.828 29 D CB 0.208 41.005 40.800 -0.005 0.000 0.967 29 D HN 0.596 nan 8.370 nan 0.000 0.464 30 D N -0.524 119.874 120.400 -0.004 0.000 2.350 30 D HA 0.256 4.897 4.640 0.001 0.000 0.238 30 D C -0.349 175.952 176.300 0.002 0.000 0.989 30 D CA -0.318 53.685 54.000 0.005 0.000 0.921 30 D CB 1.575 42.380 40.800 0.009 0.000 1.297 30 D HN -0.274 nan 8.370 nan 0.000 0.490 31 T N 0.621 115.181 114.554 0.010 0.000 2.780 31 T HA 0.435 4.786 4.350 0.001 0.000 0.294 31 T C -0.128 174.578 174.700 0.010 0.000 0.949 31 T CA -0.404 61.700 62.100 0.007 0.000 1.074 31 T CB 0.646 69.520 68.868 0.011 0.000 0.910 31 T HN 0.029 nan 8.240 nan 0.000 0.501 32 V N 5.614 125.527 119.914 -0.001 0.000 2.525 32 V HA 0.485 4.605 4.120 0.001 0.000 0.299 32 V C -0.369 175.718 176.094 -0.010 0.000 1.034 32 V CA -0.883 61.416 62.300 -0.002 0.000 0.863 32 V CB 1.489 33.306 31.823 -0.011 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.996 124.212 121.223 -0.012 0.000 2.334 33 L HA 0.601 4.941 4.340 0.001 0.000 0.273 33 L C 0.525 177.378 176.870 -0.029 0.000 1.013 33 L CA -0.747 54.078 54.840 -0.024 0.000 0.816 33 L CB 2.041 44.079 42.059 -0.035 0.000 1.278 33 L HN 0.607 nan 8.230 nan 0.000 0.431 34 E N 0.756 120.937 120.200 -0.031 0.000 2.442 34 E HA -0.049 4.302 4.350 0.001 0.000 0.260 34 E C -0.306 176.269 176.600 -0.042 0.000 1.148 34 E CA -0.243 56.137 56.400 -0.033 0.000 0.976 34 E CB 0.485 30.168 29.700 -0.029 0.000 0.967 34 E HN 0.379 nan 8.360 nan 0.000 0.454 35 E N 2.188 122.362 120.200 -0.043 0.000 2.765 35 E HA -0.080 4.271 4.350 0.001 0.000 0.256 35 E C -0.700 175.865 176.600 -0.058 0.000 0.935 35 E CA 0.948 57.316 56.400 -0.053 0.000 0.954 35 E CB -0.053 29.619 29.700 -0.046 0.000 0.908 35 E HN 0.450 nan 8.360 nan 0.000 0.500 36 M N 1.836 121.391 119.600 -0.075 0.000 2.732 36 M HA 0.440 4.920 4.480 0.001 0.000 0.272 36 M C -1.357 174.879 176.300 -0.106 0.000 1.203 36 M CA -0.914 54.336 55.300 -0.084 0.000 0.841 36 M CB 1.444 33.987 32.600 -0.094 0.000 1.685 36 M HN 0.173 nan 8.290 nan 0.000 0.492 37 N N 0.818 119.461 118.700 -0.095 0.000 2.455 37 N HA 0.740 5.480 4.740 0.001 0.000 0.280 37 N C -1.589 173.815 175.510 -0.175 0.000 1.055 37 N CA -0.444 52.548 53.050 -0.096 0.000 0.961 37 N CB 1.441 39.902 38.487 -0.043 0.000 1.121 37 N HN 0.432 nan 8.380 nan 0.000 0.476 38 L N 2.462 123.523 121.223 -0.269 0.000 2.401 38 L HA 0.586 4.927 4.340 0.001 0.000 0.266 38 L C -2.245 174.550 176.870 -0.124 0.000 0.991 38 L CA -1.988 52.630 54.840 -0.371 0.000 0.818 38 L CB 2.071 43.566 42.059 -0.939 0.000 1.321 38 L HN 0.345 nan 8.230 nan 0.000 0.413 39 P HA 0.449 nan 4.420 nan 0.000 0.272 39 P C 0.009 177.429 177.300 0.201 0.000 1.223 39 P CA 0.189 63.339 63.100 0.083 0.000 0.784 39 P CB 0.845 32.572 31.700 0.044 0.000 0.923 40 G N -1.214 107.717 108.800 0.217 0.000 2.631 40 G HA2 0.284 4.244 3.960 0.001 0.000 0.504 40 G HA3 0.284 4.244 3.960 0.001 0.000 0.504 40 G C -0.427 174.635 174.900 0.270 0.000 1.306 40 G CA -0.375 44.855 45.100 0.215 0.000 0.897 40 G HN 0.651 nan 8.290 nan 0.000 0.520 41 K N -0.154 120.333 120.400 0.144 0.000 2.258 41 K HA 0.656 4.977 4.320 0.001 0.000 0.264 41 K C 0.498 177.101 176.600 0.005 0.000 1.007 41 K CA 0.820 57.116 56.287 0.015 0.000 0.941 41 K CB 0.491 32.957 32.500 -0.058 0.000 0.966 41 K HN 1.856 nan 8.250 nan 0.000 0.480 42 W N -1.930 119.211 121.300 -0.266 0.000 2.975 42 W HA 0.761 5.421 4.660 0.001 0.000 0.342 42 W C -0.460 175.905 176.519 -0.257 0.000 1.168 42 W CA -0.762 56.293 57.345 -0.484 0.000 1.141 42 W CB 0.559 29.403 29.460 -1.028 0.000 1.445 42 W HN 0.818 nan 8.180 nan 0.000 0.560 43 K N 1.638 122.061 120.400 0.039 0.000 2.324 43 K HA 0.655 4.976 4.320 0.001 0.000 0.253 43 K C -3.047 173.697 176.600 0.239 0.000 0.932 43 K CA -1.745 54.535 56.287 -0.011 0.000 0.799 43 K CB 0.961 33.449 32.500 -0.021 0.000 1.154 43 K HN 0.275 nan 8.250 nan 0.000 0.425 44 P HA 0.355 nan 4.420 nan 0.000 0.268 44 P C -0.383 177.001 177.300 0.140 0.000 1.204 44 P CA 0.073 63.332 63.100 0.266 0.000 0.768 44 P CB 0.901 32.711 31.700 0.183 0.000 0.842 45 K N 1.983 122.460 120.400 0.128 0.000 2.533 45 K HA 0.788 5.109 4.320 0.001 0.000 0.272 45 K C -1.014 175.644 176.600 0.098 0.000 0.985 45 K CA -0.672 55.671 56.287 0.094 0.000 0.876 45 K CB 1.446 33.996 32.500 0.084 0.000 1.452 45 K HN 0.464 nan 8.250 nan 0.000 0.439 46 M N 1.803 121.469 119.600 0.112 0.000 2.464 46 M HA 0.716 5.197 4.480 0.001 0.000 0.308 46 M C -0.502 175.917 176.300 0.198 0.000 1.127 46 M CA -1.081 54.316 55.300 0.162 0.000 0.913 46 M CB 1.710 34.421 32.600 0.184 0.000 1.689 46 M HN 0.781 nan 8.290 nan 0.000 0.445 47 I N -1.108 119.560 120.570 0.164 0.000 2.828 47 I HA 0.977 5.148 4.170 0.001 0.000 0.302 47 I C -0.423 175.524 176.117 -0.282 0.000 1.101 47 I CA -0.873 60.446 61.300 0.032 0.000 1.031 47 I CB 2.248 40.235 38.000 -0.022 0.000 1.231 47 I HN 0.674 nan 8.210 nan 0.000 0.427 48 G N 1.932 110.298 108.800 -0.724 0.000 2.388 48 G HA2 0.721 4.682 3.960 0.001 0.000 0.330 48 G HA3 0.721 4.682 3.960 0.001 0.000 0.330 48 G C -0.488 174.081 174.900 -0.553 0.000 1.142 48 G CA -0.438 43.880 45.100 -1.303 0.000 0.908 48 G HN 1.093 nan 8.290 nan 0.000 0.473 49 G N -0.045 108.503 108.800 -0.420 0.000 3.243 49 G HA2 0.407 4.368 3.960 0.001 0.000 0.248 49 G HA3 0.407 4.368 3.960 0.001 0.000 0.248 49 G C 0.782 175.583 174.900 -0.165 0.000 1.267 49 G CA -0.528 44.440 45.100 -0.221 0.000 0.906 49 G HN 0.598 nan 8.290 nan 0.000 0.592 50 I N 0.212 120.722 120.570 -0.101 0.000 2.493 50 I HA 0.034 4.205 4.170 0.001 0.000 0.254 50 I C 2.161 178.249 176.117 -0.048 0.000 1.160 50 I CA 1.613 62.874 61.300 -0.065 0.000 1.445 50 I CB 0.141 38.112 38.000 -0.047 0.000 1.086 50 I HN 0.484 nan 8.210 nan 0.000 0.433 51 G N -0.285 108.484 108.800 -0.051 0.000 3.126 51 G HA2 0.482 4.443 3.960 0.001 0.000 0.224 51 G HA3 0.482 4.443 3.960 0.001 0.000 0.224 51 G C 0.540 175.441 174.900 0.001 0.000 1.142 51 G CA 0.482 45.569 45.100 -0.021 0.000 0.759 51 G HN 0.639 nan 8.290 nan 0.000 0.550 52 G N -0.788 107.998 108.800 -0.024 0.000 2.280 52 G HA2 0.162 4.123 3.960 0.001 0.000 0.277 52 G HA3 0.162 4.123 3.960 0.001 0.000 0.277 52 G C -1.308 173.550 174.900 -0.069 0.000 1.288 52 G CA -1.083 44.053 45.100 0.060 0.000 1.075 52 G HN 0.162 nan 8.290 nan 0.000 0.480 53 F N 0.927 120.879 119.950 0.002 0.000 2.458 53 F HA 0.801 5.328 4.527 0.000 0.000 0.330 53 F C 1.050 176.852 175.800 0.003 0.000 1.082 53 F CA -0.441 57.561 58.000 0.004 0.000 0.995 53 F CB 1.763 40.766 39.000 0.005 0.000 1.170 53 F HN 0.630 nan 8.300 nan 0.000 0.478 54 I N -0.931 119.719 120.570 0.134 0.000 3.002 54 I HA 0.619 4.789 4.170 0.001 0.000 0.310 54 I C -1.277 174.900 176.117 0.100 0.000 1.087 54 I CA -1.233 60.119 61.300 0.087 0.000 1.017 54 I CB 2.270 40.286 38.000 0.026 0.000 1.226 54 I HN 0.386 nan 8.210 nan 0.000 0.443 55 K N 3.092 123.534 120.400 0.070 0.000 2.172 55 K HA 0.626 4.947 4.320 0.001 0.000 0.276 55 K C -0.614 176.005 176.600 0.031 0.000 1.013 55 K CA -0.649 55.675 56.287 0.062 0.000 0.913 55 K CB 1.940 34.473 32.500 0.055 0.000 1.055 55 K HN 0.581 nan 8.250 nan 0.000 0.461 56 V N -0.420 119.516 119.914 0.035 0.000 3.141 56 V HA 0.573 4.694 4.120 0.001 0.000 0.312 56 V C -0.831 175.257 176.094 -0.010 0.000 1.157 56 V CA -1.356 60.944 62.300 0.001 0.000 1.041 56 V CB 1.923 33.757 31.823 0.018 0.000 1.071 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.652 122.091 120.500 -0.101 0.000 2.255 57 R HA 0.457 4.798 4.340 0.001 0.000 0.326 57 R C -0.641 175.641 176.300 -0.030 0.000 0.986 57 R CA -0.414 55.582 56.100 -0.174 0.000 0.847 57 R CB 1.721 31.555 30.300 -0.776 0.000 1.111 57 R HN 0.893 nan 8.270 nan 0.000 0.452 58 Q N 3.629 123.457 119.800 0.047 0.000 2.349 58 Q HA 0.166 4.507 4.340 0.001 0.000 0.254 58 Q C -1.375 174.610 176.000 -0.026 0.000 0.980 58 Q CA -0.388 55.449 55.803 0.056 0.000 0.924 58 Q CB 0.601 29.382 28.738 0.072 0.000 1.209 58 Q HN 0.501 nan 8.270 nan 0.000 0.445 59 Y N 2.619 122.990 120.300 0.119 0.000 2.328 59 Y HA 0.271 4.822 4.550 0.001 0.000 0.337 59 Y C -0.137 175.808 175.900 0.075 0.000 1.008 59 Y CA -0.719 57.450 58.100 0.114 0.000 1.129 59 Y CB 1.274 39.784 38.460 0.082 0.000 1.185 59 Y HN 0.575 nan 8.280 nan 0.000 0.476 60 D N 2.184 122.699 120.400 0.191 0.000 2.193 60 D HA 0.133 4.774 4.640 0.001 0.000 0.249 60 D C -0.144 176.224 176.300 0.113 0.000 1.034 60 D CA -0.361 53.712 54.000 0.122 0.000 0.902 60 D CB 1.388 42.235 40.800 0.078 0.000 1.182 60 D HN 0.603 nan 8.370 nan 0.000 0.436 61 Q N 0.397 120.245 119.800 0.081 0.000 2.463 61 Q HA -0.168 4.172 4.340 0.001 0.000 0.299 61 Q C -1.013 175.024 176.000 0.062 0.000 1.353 61 Q CA 0.273 56.113 55.803 0.061 0.000 0.828 61 Q CB -0.606 28.163 28.738 0.053 0.000 1.157 61 Q HN 0.357 nan 8.270 nan 0.000 0.436 62 I N 1.953 122.560 120.570 0.063 0.000 2.321 62 I HA 0.328 4.499 4.170 0.001 0.000 0.291 62 I C -2.004 174.127 176.117 0.024 0.000 0.998 62 I CA -2.237 59.088 61.300 0.042 0.000 1.227 62 I CB 0.837 38.858 38.000 0.035 0.000 1.368 62 I HN 0.053 nan 8.210 nan 0.000 0.466 63 P HA 0.338 nan 4.420 nan 0.000 0.271 63 P C -0.589 176.714 177.300 0.003 0.000 1.220 63 P CA 0.133 63.240 63.100 0.011 0.000 0.768 63 P CB 0.637 32.343 31.700 0.009 0.000 0.848 64 I N 1.745 122.321 120.570 0.009 0.000 2.619 64 I HA 0.305 4.476 4.170 0.001 0.000 0.292 64 I C 0.165 176.292 176.117 0.016 0.000 1.100 64 I CA -0.835 60.469 61.300 0.006 0.000 1.043 64 I CB 2.593 40.595 38.000 0.004 0.000 1.239 64 I HN 0.245 nan 8.210 nan 0.000 0.420 65 E N 6.576 126.786 120.200 0.015 0.000 2.115 65 E HA 0.505 4.855 4.350 0.001 0.000 0.282 65 E C -1.234 175.387 176.600 0.035 0.000 0.987 65 E CA -0.491 55.925 56.400 0.027 0.000 0.797 65 E CB 1.093 30.802 29.700 0.016 0.000 1.086 65 E HN 0.451 nan 8.360 nan 0.000 0.397 66 I N 5.067 125.672 120.570 0.059 0.000 2.359 66 I HA 0.152 4.322 4.170 0.001 0.000 0.284 66 I C -0.017 176.151 176.117 0.085 0.000 1.018 66 I CA -0.727 60.604 61.300 0.052 0.000 1.173 66 I CB 1.301 39.322 38.000 0.035 0.000 1.326 66 I HN 0.768 nan 8.210 nan 0.000 0.462 67 C N 5.872 125.212 119.300 0.066 0.000 4.114 67 C HA -0.194 4.267 4.460 0.001 0.000 0.300 67 C C 1.581 176.669 174.990 0.162 0.000 1.423 67 C CA 0.730 59.800 59.018 0.087 0.000 2.034 67 C CB -2.282 25.497 27.740 0.065 0.000 1.299 67 C HN 1.317 nan 8.230 nan 0.000 0.727 68 G N -0.306 108.558 108.800 0.105 0.000 2.176 68 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 68 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 68 G C -0.100 174.779 174.900 -0.036 0.000 0.979 68 G CA 0.592 45.717 45.100 0.042 0.000 0.641 68 G HN 1.002 nan 8.290 nan 0.000 0.530 69 H N 0.628 119.698 119.070 0.001 0.000 2.466 69 H HA 0.356 4.913 4.556 0.001 0.000 0.338 69 H C 0.032 175.361 175.328 0.001 0.000 1.091 69 H CA -0.604 55.445 56.048 0.002 0.000 1.207 69 H CB 1.217 30.980 29.762 0.002 0.000 1.466 69 H HN 0.169 nan 8.280 nan 0.000 0.493 70 K N 1.867 122.309 120.400 0.071 0.000 2.276 70 K HA 0.516 4.837 4.320 0.001 0.000 0.283 70 K C -0.416 176.217 176.600 0.055 0.000 1.044 70 K CA -0.369 55.945 56.287 0.046 0.000 0.944 70 K CB 1.160 33.670 32.500 0.016 0.000 1.012 70 K HN 0.557 nan 8.250 nan 0.000 0.472 71 A N 3.589 126.434 122.820 0.042 0.000 2.469 71 A HA 0.763 5.084 4.320 0.001 0.000 0.299 71 A C -0.931 176.669 177.584 0.027 0.000 1.098 71 A CA -0.851 51.207 52.037 0.035 0.000 0.737 71 A CB 0.969 19.989 19.000 0.033 0.000 1.312 71 A HN 0.695 nan 8.150 nan 0.000 0.414 72 I N 1.166 121.752 120.570 0.026 0.000 2.529 72 I HA 0.625 4.796 4.170 0.001 0.000 0.284 72 I C 0.342 176.477 176.117 0.030 0.000 1.088 72 I CA -0.137 61.179 61.300 0.027 0.000 1.062 72 I CB 2.008 40.023 38.000 0.025 0.000 1.218 72 I HN 0.971 nan 8.210 nan 0.000 0.442 73 G N 3.167 111.988 108.800 0.035 0.000 2.490 73 G HA2 0.349 4.310 3.960 0.001 0.000 0.308 73 G HA3 0.349 4.310 3.960 0.001 0.000 0.308 73 G C -1.218 173.714 174.900 0.054 0.000 1.286 73 G CA -0.461 44.663 45.100 0.040 0.000 0.825 73 G HN 0.268 nan 8.290 nan 0.000 0.479 74 T N 0.444 115.032 114.554 0.056 0.000 2.870 74 T HA 0.477 4.828 4.350 0.001 0.000 0.300 74 T C -0.222 174.524 174.700 0.076 0.000 0.989 74 T CA 0.171 62.316 62.100 0.074 0.000 1.139 74 T CB 1.097 70.003 68.868 0.063 0.000 0.920 74 T HN 0.531 nan 8.240 nan 0.000 0.537 75 V N 5.517 125.498 119.914 0.112 0.000 2.483 75 V HA 0.404 4.524 4.120 0.001 0.000 0.297 75 V C -0.159 176.026 176.094 0.152 0.000 1.027 75 V CA -0.870 61.489 62.300 0.097 0.000 0.855 75 V CB 1.543 33.402 31.823 0.059 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.172 126.455 121.223 0.098 0.000 2.307 76 L HA 0.703 5.044 4.340 0.001 0.000 0.282 76 L C -0.591 176.322 176.870 0.072 0.000 1.051 76 L CA -0.765 54.133 54.840 0.096 0.000 0.804 76 L CB 1.738 43.829 42.059 0.053 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 1.834 121.792 119.914 0.075 0.000 2.487 77 V HA 0.942 5.063 4.120 0.001 0.000 0.298 77 V C 0.317 176.394 176.094 -0.029 0.000 1.028 77 V CA -0.243 62.068 62.300 0.018 0.000 0.860 77 V CB 1.322 33.166 31.823 0.034 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 4.998 113.778 108.800 -0.033 0.000 2.325 78 G HA2 0.413 4.374 3.960 0.001 0.000 0.295 78 G HA3 0.413 4.374 3.960 0.001 0.000 0.295 78 G C -3.127 171.756 174.900 -0.029 0.000 1.274 78 G CA -0.487 44.590 45.100 -0.038 0.000 0.857 78 G HN 0.396 nan 8.290 nan 0.000 0.499 79 P HA 0.184 nan 4.420 nan 0.000 0.225 79 P C 0.381 177.669 177.300 -0.019 0.000 1.768 79 P CA 0.303 63.392 63.100 -0.019 0.000 0.943 79 P CB -0.260 31.433 31.700 -0.012 0.000 1.936 80 T N 2.105 116.646 114.554 -0.022 0.000 2.918 80 T HA 0.182 4.533 4.350 0.001 0.000 0.302 80 T C -0.873 173.813 174.700 -0.022 0.000 1.045 80 T CA -1.631 60.455 62.100 -0.025 0.000 1.114 80 T CB 0.420 69.273 68.868 -0.025 0.000 0.965 80 T HN 0.092 nan 8.240 nan 0.000 0.540 81 P HA 0.084 nan 4.420 nan 0.000 0.222 81 P C 0.237 177.526 177.300 -0.018 0.000 1.147 81 P CA 0.564 63.652 63.100 -0.019 0.000 0.790 81 P CB 0.224 31.912 31.700 -0.020 0.000 0.780 82 V N -0.526 119.376 119.914 -0.020 0.000 3.147 82 V HA 0.290 4.411 4.120 0.001 0.000 0.299 82 V C -1.413 174.669 176.094 -0.020 0.000 1.302 82 V CA -1.108 61.181 62.300 -0.018 0.000 1.015 82 V CB 2.168 33.980 31.823 -0.017 0.000 1.086 82 V HN -0.184 nan 8.190 nan 0.000 0.437 83 N N 4.817 123.506 118.700 -0.019 0.000 2.447 83 N HA 0.311 5.052 4.740 0.001 0.000 0.263 83 N C -0.351 175.149 175.510 -0.017 0.000 1.226 83 N CA 0.487 53.525 53.050 -0.019 0.000 0.906 83 N CB 0.398 38.874 38.487 -0.019 0.000 1.060 83 N HN 0.739 nan 8.380 nan 0.000 0.468 84 I N -0.815 119.745 120.570 -0.017 0.000 2.498 84 I HA 0.469 4.639 4.170 0.001 0.000 0.290 84 I C -0.733 175.376 176.117 -0.014 0.000 1.032 84 I CA -0.992 60.298 61.300 -0.017 0.000 1.073 84 I CB 1.730 39.717 38.000 -0.021 0.000 1.251 84 I HN 0.042 nan 8.210 nan 0.000 0.426 85 I N 5.382 125.944 120.570 -0.013 0.000 2.297 85 I HA 0.447 4.618 4.170 0.001 0.000 0.291 85 I C 0.954 177.063 176.117 -0.012 0.000 1.033 85 I CA 0.120 61.414 61.300 -0.010 0.000 1.253 85 I CB 0.548 38.542 38.000 -0.010 0.000 1.396 85 I HN 0.873 nan 8.210 nan 0.000 0.476 86 G N 5.689 114.484 108.800 -0.008 0.000 2.531 86 G HA2 0.389 4.350 3.960 0.001 0.000 0.313 86 G HA3 0.389 4.350 3.960 0.001 0.000 0.313 86 G C 0.890 175.786 174.900 -0.006 0.000 1.238 86 G CA -0.548 44.546 45.100 -0.009 0.000 0.994 86 G HN 0.570 nan 8.290 nan 0.000 0.493 87 R N 0.102 120.598 120.500 -0.006 0.000 2.127 87 R HA -0.154 4.187 4.340 0.001 0.000 0.238 87 R C 2.470 178.771 176.300 0.001 0.000 1.134 87 R CA 1.543 57.640 56.100 -0.004 0.000 0.975 87 R CB -0.215 30.083 30.300 -0.003 0.000 0.865 87 R HN 0.720 nan 8.270 nan 0.000 0.447 88 N N 1.391 120.094 118.700 0.005 0.000 2.137 88 N HA -0.211 4.529 4.740 0.001 0.000 0.190 88 N C 1.563 177.080 175.510 0.011 0.000 1.017 88 N CA 1.634 54.690 53.050 0.011 0.000 0.859 88 N CB -0.375 38.122 38.487 0.016 0.000 1.002 88 N HN 0.308 nan 8.380 nan 0.000 0.428 89 L N -0.280 120.948 121.223 0.009 0.000 2.408 89 L HA 0.206 4.547 4.340 0.001 0.000 0.215 89 L C 2.495 179.365 176.870 0.001 0.000 1.081 89 L CA 0.013 54.858 54.840 0.009 0.000 0.840 89 L CB -0.191 41.874 42.059 0.011 0.000 1.002 89 L HN 0.007 nan 8.230 nan 0.000 0.468 90 L N 0.280 121.500 121.223 -0.006 0.000 2.042 90 L HA -0.198 4.143 4.340 0.001 0.000 0.210 90 L C 2.876 179.736 176.870 -0.016 0.000 1.076 90 L CA 2.031 56.860 54.840 -0.018 0.000 0.749 90 L CB -1.004 41.043 42.059 -0.019 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.291 111.259 114.554 -0.006 0.000 2.788 91 T HA -0.241 4.110 4.350 0.001 0.000 0.268 91 T C 1.773 176.475 174.700 0.003 0.000 1.044 91 T CA 1.075 63.174 62.100 -0.002 0.000 1.139 91 T CB -0.346 68.523 68.868 0.003 0.000 0.867 91 T HN 0.372 nan 8.240 nan 0.000 0.454 92 Q N 1.047 120.852 119.800 0.009 0.000 2.124 92 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 92 Q C 2.417 178.434 176.000 0.029 0.000 0.977 92 Q CA 1.632 57.447 55.803 0.020 0.000 0.850 92 Q CB -0.497 28.256 28.738 0.024 0.000 0.901 92 Q HN 0.865 nan 8.270 nan 0.000 0.429 93 I N -3.921 116.657 120.570 0.014 0.000 3.793 93 I HA 0.329 4.499 4.170 0.001 0.000 0.315 93 I C 0.822 176.912 176.117 -0.045 0.000 1.275 93 I CA 0.572 61.877 61.300 0.009 0.000 1.214 93 I CB -0.050 37.927 38.000 -0.038 0.000 1.018 93 I HN 0.167 nan 8.210 nan 0.000 0.439 94 G N 1.375 110.161 108.800 -0.024 0.000 2.160 94 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 94 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 94 G C 0.217 175.086 174.900 -0.051 0.000 1.022 94 G CA 0.056 45.141 45.100 -0.025 0.000 0.741 94 G HN 0.586 nan 8.290 nan 0.000 0.508 95 C N 2.159 121.423 119.300 -0.060 0.000 2.585 95 C HA 0.778 5.239 4.460 0.001 0.000 0.406 95 C C 1.190 176.161 174.990 -0.032 0.000 1.312 95 C CA 0.788 59.770 59.018 -0.060 0.000 1.924 95 C CB -0.518 27.184 27.740 -0.063 0.000 2.578 95 C HN 1.053 nan 8.230 nan 0.000 0.580 96 T N 4.612 119.150 114.554 -0.026 0.000 2.906 96 T HA 0.617 4.968 4.350 0.001 0.000 0.295 96 T C -0.783 173.918 174.700 0.002 0.000 1.075 96 T CA -0.821 61.272 62.100 -0.011 0.000 1.005 96 T CB 0.994 69.854 68.868 -0.013 0.000 1.136 96 T HN 0.588 nan 8.240 nan 0.000 0.498 97 L N 2.172 123.410 121.223 0.025 0.000 2.312 97 L HA 0.543 4.883 4.340 0.001 0.000 0.281 97 L C 0.191 177.107 176.870 0.078 0.000 1.070 97 L CA -0.781 54.098 54.840 0.065 0.000 0.805 97 L CB 0.796 42.916 42.059 0.103 0.000 1.174 97 L HN 0.678 nan 8.230 nan 0.000 0.434 98 N N 3.513 122.276 118.700 0.106 0.000 2.260 98 N HA 0.637 5.378 4.740 0.001 0.000 0.293 98 N C -1.224 174.393 175.510 0.179 0.000 1.058 98 N CA -0.355 52.723 53.050 0.046 0.000 0.824 98 N CB 2.821 41.307 38.487 -0.002 0.000 1.551 98 N HN 0.402 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574