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 3kfr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.795 120.605 119.800 0.017 0.000 2.333 2 Q HA 0.679 5.051 4.340 0.053 0.000 0.265 2 Q C -1.209 174.806 176.000 0.023 0.000 0.989 2 Q CA -0.623 55.190 55.803 0.016 0.000 0.842 2 Q CB 0.983 29.735 28.738 0.023 0.000 1.262 2 Q HN 0.396 nan 8.270 nan 0.000 0.451 3 I N 4.159 124.738 120.570 0.015 0.000 2.355 3 I HA 0.269 4.471 4.170 0.053 0.000 0.288 3 I C 0.453 176.575 176.117 0.008 0.000 0.999 3 I CA -0.709 60.601 61.300 0.018 0.000 1.163 3 I CB 1.766 39.770 38.000 0.007 0.000 1.316 3 I HN 0.708 nan 8.210 nan 0.000 0.454 4 T N 3.552 118.126 114.554 0.032 0.000 2.754 4 T HA 0.462 4.844 4.350 0.053 0.000 0.286 4 T C 0.400 175.057 174.700 -0.071 0.000 0.997 4 T CA -0.500 61.593 62.100 -0.012 0.000 0.982 4 T CB 1.259 70.204 68.868 0.129 0.000 1.027 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.233 120.829 121.223 -0.267 0.000 3.168 5 L HA 0.336 4.708 4.340 0.053 0.000 0.277 5 L C 0.930 177.653 176.870 -0.245 0.000 1.245 5 L CA -0.565 54.135 54.840 -0.233 0.000 1.035 5 L CB -0.098 41.808 42.059 -0.255 0.000 1.399 5 L HN 0.771 nan 8.230 nan 0.000 0.580 6 W N 1.639 122.933 121.300 -0.009 0.000 2.425 6 W HA -0.075 4.580 4.660 -0.007 0.000 0.277 6 W C 1.360 177.874 176.519 -0.009 0.000 1.231 6 W CA 0.375 57.714 57.345 -0.009 0.000 1.248 6 W CB 0.149 29.605 29.460 -0.007 0.000 1.117 6 W HN 0.118 nan 8.180 nan 0.000 0.568 7 K N -0.198 120.309 120.400 0.178 0.000 2.349 7 K HA 0.561 4.913 4.320 0.053 0.000 0.243 7 K C -0.244 176.382 176.600 0.043 0.000 1.058 7 K CA -1.058 55.288 56.287 0.098 0.000 0.871 7 K CB 0.863 33.418 32.500 0.092 0.000 1.337 7 K HN -0.279 nan 8.250 nan 0.000 0.469 8 R N 1.177 121.693 120.500 0.027 0.000 2.537 8 R HA 0.092 4.464 4.340 0.053 0.000 0.280 8 R C -1.914 174.391 176.300 0.009 0.000 1.058 8 R CA -1.319 54.785 56.100 0.008 0.000 1.057 8 R CB 0.067 30.370 30.300 0.005 0.000 0.973 8 R HN 0.476 nan 8.270 nan 0.000 0.438 9 P HA 0.076 nan 4.420 nan 0.000 0.225 9 P C -0.678 176.623 177.300 0.001 0.000 1.813 9 P CA 0.125 63.224 63.100 -0.001 0.000 1.013 9 P CB 0.078 31.770 31.700 -0.013 0.000 1.961 10 L N 2.465 123.692 121.223 0.007 0.000 2.349 10 L HA 0.429 4.800 4.340 0.053 0.000 0.275 10 L C 0.917 177.793 176.870 0.011 0.000 1.115 10 L CA -0.586 54.258 54.840 0.007 0.000 0.820 10 L CB 1.295 43.358 42.059 0.008 0.000 1.135 10 L HN 0.108 nan 8.230 nan 0.000 0.445 11 V N -0.847 119.073 119.914 0.010 0.000 3.130 11 V HA 0.556 4.708 4.120 0.053 0.000 0.310 11 V C -0.079 176.024 176.094 0.015 0.000 1.158 11 V CA -0.760 61.549 62.300 0.015 0.000 1.029 11 V CB 1.826 33.660 31.823 0.018 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.110 118.675 114.554 0.018 0.000 2.851 12 T HA 0.612 4.993 4.350 0.053 0.000 0.298 12 T C 0.049 174.760 174.700 0.019 0.000 0.977 12 T CA 0.419 62.528 62.100 0.016 0.000 1.126 12 T CB 0.128 69.005 68.868 0.016 0.000 0.916 12 T HN 0.954 nan 8.240 nan 0.000 0.529 13 I N -0.401 120.176 120.570 0.012 0.000 3.002 13 I HA 0.773 4.975 4.170 0.053 0.000 0.310 13 I C -0.720 175.400 176.117 0.004 0.000 1.087 13 I CA -1.300 60.007 61.300 0.012 0.000 1.017 13 I CB 2.356 40.361 38.000 0.008 0.000 1.226 13 I HN 0.343 nan 8.210 nan 0.000 0.443 14 K N 4.401 124.802 120.400 0.003 0.000 2.507 14 K HA 0.677 5.029 4.320 0.053 0.000 0.252 14 K C -2.007 174.587 176.600 -0.009 0.000 0.943 14 K CA -0.642 55.643 56.287 -0.004 0.000 0.808 14 K CB 2.310 34.808 32.500 -0.003 0.000 1.142 14 K HN 0.835 nan 8.250 nan 0.000 0.426 15 I N 2.279 122.839 120.570 -0.018 0.000 2.692 15 I HA 0.336 4.538 4.170 0.053 0.000 0.293 15 I C 0.373 176.467 176.117 -0.039 0.000 1.200 15 I CA 0.083 61.367 61.300 -0.028 0.000 1.036 15 I CB 1.907 39.887 38.000 -0.034 0.000 1.258 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.508 113.281 108.800 -0.044 0.000 2.258 16 G HA2 -0.166 3.826 3.960 0.053 0.000 0.274 16 G HA3 -0.166 3.826 3.960 0.053 0.000 0.274 16 G C 1.044 175.925 174.900 -0.032 0.000 1.021 16 G CA 0.537 45.608 45.100 -0.047 0.000 0.798 16 G HN 2.103 nan 8.290 nan 0.000 0.507 17 G N -2.023 106.763 108.800 -0.023 0.000 2.168 17 G HA2 -0.253 3.739 3.960 0.053 0.000 0.263 17 G HA3 -0.253 3.739 3.960 0.053 0.000 0.263 17 G C 0.166 175.056 174.900 -0.016 0.000 0.977 17 G CA 1.178 46.267 45.100 -0.017 0.000 0.659 17 G HN 1.217 nan 8.290 nan 0.000 0.533 18 Q N -0.607 119.181 119.800 -0.019 0.000 2.337 18 Q HA 0.665 5.037 4.340 0.053 0.000 0.266 18 Q C 0.141 176.133 176.000 -0.014 0.000 1.023 18 Q CA -0.842 54.951 55.803 -0.017 0.000 0.829 18 Q CB 1.936 30.661 28.738 -0.022 0.000 1.306 18 Q HN 0.323 nan 8.270 nan 0.000 0.449 19 L N 2.796 124.013 121.223 -0.010 0.000 2.331 19 L HA 0.361 4.733 4.340 0.053 0.000 0.278 19 L C 0.099 176.964 176.870 -0.008 0.000 1.106 19 L CA 0.263 55.099 54.840 -0.007 0.000 0.824 19 L CB 0.271 42.327 42.059 -0.004 0.000 1.142 19 L HN 0.467 nan 8.230 nan 0.000 0.443 20 K N 2.411 122.808 120.400 -0.006 0.000 2.283 20 K HA 0.559 4.911 4.320 0.053 0.000 0.257 20 K C -1.199 175.399 176.600 -0.002 0.000 1.066 20 K CA -0.937 55.345 56.287 -0.007 0.000 0.891 20 K CB 2.382 34.875 32.500 -0.011 0.000 1.438 20 K HN 0.608 nan 8.250 nan 0.000 0.464 21 E N -0.109 120.089 120.200 -0.003 0.000 2.312 21 E HA 0.779 5.160 4.350 0.053 0.000 0.267 21 E C -1.592 175.007 176.600 -0.001 0.000 0.894 21 E CA -1.215 55.185 56.400 0.001 0.000 0.773 21 E CB 2.235 31.936 29.700 0.002 0.000 1.241 21 E HN 0.571 nan 8.360 nan 0.000 0.432 22 A N 1.905 124.725 122.820 0.000 0.000 2.606 22 A HA 0.521 4.873 4.320 0.053 0.000 0.293 22 A C -1.827 175.756 177.584 -0.002 0.000 1.082 22 A CA -0.859 51.177 52.037 -0.002 0.000 0.685 22 A CB 1.614 20.613 19.000 -0.002 0.000 1.284 22 A HN 0.538 nan 8.150 nan 0.000 0.408 23 L N 1.581 122.801 121.223 -0.005 0.000 2.265 23 L HA 0.505 4.877 4.340 0.053 0.000 0.288 23 L C -0.604 176.260 176.870 -0.009 0.000 1.058 23 L CA -0.191 54.644 54.840 -0.007 0.000 0.809 23 L CB 0.458 42.511 42.059 -0.010 0.000 1.179 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.176 126.393 121.223 -0.010 0.000 2.385 24 L HA 0.217 4.588 4.340 0.053 0.000 0.281 24 L C -0.372 176.487 176.870 -0.017 0.000 1.106 24 L CA 0.055 54.887 54.840 -0.013 0.000 0.856 24 L CB 0.139 42.189 42.059 -0.015 0.000 1.186 24 L HN 0.607 nan 8.230 nan 0.000 0.453 25 D N 2.035 122.425 120.400 -0.017 0.000 2.446 25 D HA 0.101 4.773 4.640 0.053 0.000 0.251 25 D C 1.190 177.478 176.300 -0.019 0.000 1.137 25 D CA -0.396 53.592 54.000 -0.020 0.000 0.890 25 D CB 1.370 42.159 40.800 -0.019 0.000 1.071 25 D HN 0.560 nan 8.370 nan 0.000 0.528 26 T N -0.347 114.195 114.554 -0.020 0.000 3.072 26 T HA 0.030 4.412 4.350 0.053 0.000 0.266 26 T C 1.622 176.312 174.700 -0.017 0.000 1.127 26 T CA 0.607 62.697 62.100 -0.016 0.000 1.107 26 T CB 0.087 68.947 68.868 -0.014 0.000 0.910 26 T HN 0.289 nan 8.240 nan 0.000 0.513 27 G N 0.477 109.263 108.800 -0.023 0.000 3.141 27 G HA2 0.532 4.524 3.960 0.053 0.000 0.218 27 G HA3 0.532 4.524 3.960 0.053 0.000 0.218 27 G C 0.328 175.212 174.900 -0.026 0.000 1.170 27 G CA -0.027 45.058 45.100 -0.026 0.000 0.769 27 G HN 0.799 nan 8.290 nan 0.000 0.546 28 A N 0.266 123.073 122.820 -0.022 0.000 2.303 28 A HA 0.550 4.901 4.320 0.053 0.000 0.320 28 A C 0.591 178.167 177.584 -0.013 0.000 1.192 28 A CA -0.516 51.508 52.037 -0.021 0.000 0.821 28 A CB 1.016 20.005 19.000 -0.020 0.000 1.188 28 A HN 0.033 nan 8.150 nan 0.000 0.492 29 D N 0.881 121.274 120.400 -0.011 0.000 2.144 29 D HA -0.038 4.634 4.640 0.053 0.000 0.200 29 D C -0.002 176.300 176.300 0.004 0.000 0.978 29 D CA 1.573 55.572 54.000 -0.002 0.000 0.833 29 D CB 0.275 41.076 40.800 0.001 0.000 0.961 29 D HN 0.626 nan 8.370 nan 0.000 0.470 30 D N -0.755 119.647 120.400 0.003 0.000 2.450 30 D HA 0.276 4.948 4.640 0.053 0.000 0.238 30 D C -0.410 175.896 176.300 0.009 0.000 1.020 30 D CA -0.360 53.648 54.000 0.012 0.000 1.010 30 D CB 1.675 42.486 40.800 0.018 0.000 1.342 30 D HN -0.275 nan 8.370 nan 0.000 0.530 31 T N 0.541 115.105 114.554 0.017 0.000 2.767 31 T HA 0.475 4.857 4.350 0.053 0.000 0.284 31 T C -0.244 174.467 174.700 0.018 0.000 0.973 31 T CA -0.494 61.615 62.100 0.014 0.000 0.996 31 T CB 0.954 69.834 68.868 0.019 0.000 0.927 31 T HN 0.051 nan 8.240 nan 0.000 0.456 32 V N 5.505 125.424 119.914 0.008 0.000 2.525 32 V HA 0.530 4.682 4.120 0.053 0.000 0.299 32 V C -0.429 175.665 176.094 0.000 0.000 1.034 32 V CA -0.841 61.463 62.300 0.008 0.000 0.863 32 V CB 1.386 33.208 31.823 -0.000 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 3.115 124.338 121.223 0.000 0.000 2.323 33 L HA 0.626 4.997 4.340 0.053 0.000 0.265 33 L C 0.587 177.447 176.870 -0.016 0.000 1.012 33 L CA -0.897 53.937 54.840 -0.011 0.000 0.820 33 L CB 2.108 44.157 42.059 -0.017 0.000 1.334 33 L HN 0.830 nan 8.230 nan 0.000 0.427 34 E N 0.552 120.739 120.200 -0.021 0.000 2.442 34 E HA 0.014 4.396 4.350 0.053 0.000 0.260 34 E C -0.781 175.799 176.600 -0.034 0.000 1.148 34 E CA -0.682 55.703 56.400 -0.025 0.000 0.976 34 E CB 0.427 30.113 29.700 -0.023 0.000 0.967 34 E HN 0.305 nan 8.360 nan 0.000 0.454 35 E N 1.696 121.874 120.200 -0.037 0.000 2.652 35 E HA -0.041 4.341 4.350 0.053 0.000 0.255 35 E C 0.126 176.696 176.600 -0.050 0.000 0.952 35 E CA 0.931 57.303 56.400 -0.046 0.000 0.947 35 E CB -0.008 29.667 29.700 -0.042 0.000 0.912 35 E HN 0.520 nan 8.360 nan 0.000 0.489 36 M N 0.964 120.523 119.600 -0.067 0.000 2.643 36 M HA 0.391 4.903 4.480 0.053 0.000 0.276 36 M C -0.929 175.304 176.300 -0.111 0.000 1.200 36 M CA -1.101 54.150 55.300 -0.081 0.000 0.863 36 M CB 1.791 34.335 32.600 -0.094 0.000 1.711 36 M HN 0.005 nan 8.290 nan 0.000 0.492 37 N N 1.256 119.898 118.700 -0.098 0.000 2.518 37 N HA 0.769 5.541 4.740 0.053 0.000 0.283 37 N C -1.881 173.496 175.510 -0.221 0.000 1.119 37 N CA -0.166 52.822 53.050 -0.103 0.000 0.983 37 N CB 0.981 39.455 38.487 -0.023 0.000 1.139 37 N HN 0.741 nan 8.380 nan 0.000 0.465 38 L N 2.749 123.733 121.223 -0.398 0.000 2.350 38 L HA 0.631 5.003 4.340 0.053 0.000 0.260 38 L C -2.057 174.712 176.870 -0.168 0.000 1.015 38 L CA -1.929 52.633 54.840 -0.463 0.000 0.821 38 L CB 2.465 43.932 42.059 -0.987 0.000 1.370 38 L HN 0.487 nan 8.230 nan 0.000 0.416 39 P HA 0.345 nan 4.420 nan 0.000 0.274 39 P C -0.030 177.392 177.300 0.202 0.000 1.237 39 P CA 0.277 63.422 63.100 0.076 0.000 0.793 39 P CB 1.084 32.809 31.700 0.042 0.000 0.977 40 G N 1.173 110.087 108.800 0.191 0.000 2.728 40 G HA2 -0.146 3.845 3.960 0.053 0.000 0.294 40 G HA3 -0.146 3.845 3.960 0.053 0.000 0.294 40 G C -0.991 174.044 174.900 0.226 0.000 1.342 40 G CA -0.840 44.372 45.100 0.187 0.000 0.866 40 G HN 0.688 nan 8.290 nan 0.000 0.534 41 R N 0.184 120.745 120.500 0.102 0.000 2.368 41 R HA 0.499 4.870 4.340 0.053 0.000 0.302 41 R C 0.572 176.807 176.300 -0.108 0.000 1.002 41 R CA -0.400 55.676 56.100 -0.040 0.000 0.929 41 R CB 1.046 31.275 30.300 -0.119 0.000 1.073 41 R HN 0.678 nan 8.270 nan 0.000 0.464 42 W N 2.378 123.484 121.300 -0.324 0.000 2.497 42 W HA 0.515 5.208 4.660 0.055 0.000 0.359 42 W C -0.822 175.530 176.519 -0.279 0.000 1.131 42 W CA -1.012 55.999 57.345 -0.556 0.000 1.280 42 W CB 0.489 29.316 29.460 -1.054 0.000 1.319 42 W HN 0.467 nan 8.180 nan 0.000 0.626 43 K N 1.334 121.787 120.400 0.088 0.000 2.375 43 K HA 0.560 4.912 4.320 0.053 0.000 0.249 43 K C -2.854 173.930 176.600 0.307 0.000 0.942 43 K CA -1.973 54.349 56.287 0.059 0.000 0.806 43 K CB 2.253 34.737 32.500 -0.026 0.000 1.227 43 K HN 0.040 nan 8.250 nan 0.000 0.430 44 P HA 0.138 nan 4.420 nan 0.000 0.275 44 P C -1.321 176.062 177.300 0.138 0.000 1.227 44 P CA -0.221 63.047 63.100 0.280 0.000 0.781 44 P CB 1.024 32.874 31.700 0.249 0.000 0.906 45 K N 2.452 122.917 120.400 0.109 0.000 2.508 45 K HA 0.535 4.887 4.320 0.053 0.000 0.260 45 K C -0.933 175.720 176.600 0.089 0.000 0.949 45 K CA -0.827 55.511 56.287 0.085 0.000 0.834 45 K CB 1.454 34.002 32.500 0.079 0.000 1.365 45 K HN 0.296 nan 8.250 nan 0.000 0.437 46 M N 4.730 124.394 119.600 0.108 0.000 2.336 46 M HA 0.444 4.955 4.480 0.053 0.000 0.342 46 M C -0.217 176.227 176.300 0.240 0.000 1.128 46 M CA -0.750 54.655 55.300 0.175 0.000 1.016 46 M CB 0.667 33.362 32.600 0.157 0.000 1.665 46 M HN 0.570 nan 8.290 nan 0.000 0.445 47 I N -0.561 120.148 120.570 0.231 0.000 2.608 47 I HA 0.948 5.149 4.170 0.053 0.000 0.295 47 I C 0.009 176.044 176.117 -0.136 0.000 1.049 47 I CA -0.833 60.530 61.300 0.105 0.000 1.063 47 I CB 2.263 40.277 38.000 0.023 0.000 1.248 47 I HN 0.633 nan 8.210 nan 0.000 0.424 48 G N 2.407 110.878 108.800 -0.549 0.000 2.417 48 G HA2 0.798 4.790 3.960 0.053 0.000 0.334 48 G HA3 0.798 4.790 3.960 0.053 0.000 0.334 48 G C -0.564 174.008 174.900 -0.546 0.000 1.150 48 G CA -0.538 43.827 45.100 -1.226 0.000 0.923 48 G HN 1.111 nan 8.290 nan 0.000 0.485 49 G N -0.471 108.064 108.800 -0.443 0.000 2.815 49 G HA2 0.450 4.442 3.960 0.053 0.000 0.305 49 G HA3 0.450 4.442 3.960 0.053 0.000 0.305 49 G C -1.208 173.585 174.900 -0.179 0.000 1.277 49 G CA -0.844 44.115 45.100 -0.236 0.000 0.795 49 G HN 0.570 nan 8.290 nan 0.000 0.528 50 I N 1.542 122.046 120.570 -0.110 0.000 2.741 50 I HA 0.353 4.555 4.170 0.053 0.000 0.288 50 I C 1.569 177.648 176.117 -0.064 0.000 1.192 50 I CA 1.880 63.136 61.300 -0.073 0.000 1.426 50 I CB 0.625 38.595 38.000 -0.051 0.000 1.367 50 I HN 1.467 nan 8.210 nan 0.000 0.563 51 G N 3.372 112.146 108.800 -0.044 0.000 2.234 51 G HA2 0.084 4.075 3.960 0.053 0.000 0.235 51 G HA3 0.084 4.075 3.960 0.053 0.000 0.235 51 G C 0.611 175.507 174.900 -0.007 0.000 0.997 51 G CA -0.132 44.955 45.100 -0.022 0.000 0.623 51 G HN 1.684 nan 8.290 nan 0.000 0.514 52 G N -1.312 107.464 108.800 -0.040 0.000 2.250 52 G HA2 0.443 4.435 3.960 0.053 0.000 0.252 52 G HA3 0.443 4.435 3.960 0.053 0.000 0.252 52 G C -0.828 174.015 174.900 -0.095 0.000 1.325 52 G CA -0.158 44.957 45.100 0.025 0.000 1.091 52 G HN 1.014 nan 8.290 nan 0.000 0.476 53 F N 0.837 120.787 119.950 0.000 0.000 2.507 53 F HA 0.826 5.387 4.527 0.056 0.000 0.327 53 F C 0.950 176.750 175.800 -0.000 0.000 1.068 53 F CA -0.379 57.622 58.000 0.001 0.000 0.965 53 F CB 1.903 40.905 39.000 0.003 0.000 1.192 53 F HN 0.637 nan 8.300 nan 0.000 0.476 54 I N -1.079 119.591 120.570 0.166 0.000 2.934 54 I HA 0.595 4.796 4.170 0.053 0.000 0.306 54 I C -1.437 174.742 176.117 0.105 0.000 1.110 54 I CA -1.163 60.198 61.300 0.101 0.000 1.019 54 I CB 2.354 40.377 38.000 0.039 0.000 1.227 54 I HN 0.392 nan 8.210 nan 0.000 0.434 55 K N 3.514 123.951 120.400 0.062 0.000 2.201 55 K HA 0.634 4.985 4.320 0.053 0.000 0.278 55 K C -0.655 175.951 176.600 0.009 0.000 1.027 55 K CA -0.670 55.644 56.287 0.044 0.000 0.909 55 K CB 1.988 34.505 32.500 0.029 0.000 1.062 55 K HN 0.590 nan 8.250 nan 0.000 0.465 56 V N -0.196 119.723 119.914 0.009 0.000 3.141 56 V HA 0.577 4.729 4.120 0.053 0.000 0.312 56 V C -0.781 175.276 176.094 -0.062 0.000 1.157 56 V CA -1.376 60.908 62.300 -0.027 0.000 1.041 56 V CB 1.922 33.751 31.823 0.008 0.000 1.071 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.478 121.894 120.500 -0.139 0.000 2.294 57 R HA 0.480 4.852 4.340 0.053 0.000 0.319 57 R C -0.611 175.670 176.300 -0.032 0.000 0.984 57 R CA -0.426 55.545 56.100 -0.215 0.000 0.861 57 R CB 1.720 31.608 30.300 -0.686 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.393 123.209 119.800 0.027 0.000 2.303 58 Q HA 0.194 4.566 4.340 0.053 0.000 0.257 58 Q C -1.445 174.547 176.000 -0.013 0.000 0.941 58 Q CA -0.392 55.448 55.803 0.061 0.000 0.931 58 Q CB 0.709 29.490 28.738 0.073 0.000 1.215 58 Q HN 0.516 nan 8.270 nan 0.000 0.437 59 Y N 2.444 122.815 120.300 0.118 0.000 2.335 59 Y HA 0.309 4.891 4.550 0.053 0.000 0.338 59 Y C -0.276 175.669 175.900 0.075 0.000 0.977 59 Y CA -0.822 57.348 58.100 0.116 0.000 1.114 59 Y CB 1.557 40.074 38.460 0.095 0.000 1.182 59 Y HN 0.598 nan 8.280 nan 0.000 0.463 60 D N 2.685 123.202 120.400 0.195 0.000 2.229 60 D HA 0.186 4.858 4.640 0.053 0.000 0.249 60 D C -0.276 176.092 176.300 0.113 0.000 1.027 60 D CA -0.139 53.935 54.000 0.124 0.000 0.923 60 D CB 1.141 41.988 40.800 0.079 0.000 1.174 60 D HN 0.455 nan 8.370 nan 0.000 0.443 61 Q N 0.084 119.932 119.800 0.080 0.000 2.463 61 Q HA -0.159 4.213 4.340 0.053 0.000 0.299 61 Q C -0.610 175.426 176.000 0.060 0.000 1.353 61 Q CA 0.599 56.439 55.803 0.061 0.000 0.828 61 Q CB -1.302 27.467 28.738 0.052 0.000 1.157 61 Q HN 0.422 nan 8.270 nan 0.000 0.436 62 I N 0.935 121.542 120.570 0.061 0.000 2.353 62 I HA 0.244 4.446 4.170 0.053 0.000 0.293 62 I C 0.809 176.941 176.117 0.025 0.000 0.992 62 I CA -1.124 60.200 61.300 0.041 0.000 1.268 62 I CB 1.064 39.085 38.000 0.035 0.000 1.387 62 I HN 0.199 nan 8.210 nan 0.000 0.478 63 L N 8.044 129.276 121.223 0.014 0.000 2.331 63 L HA 0.481 4.853 4.340 0.053 0.000 0.278 63 L C -0.463 176.410 176.870 0.004 0.000 1.106 63 L CA 0.401 55.247 54.840 0.011 0.000 0.824 63 L CB 0.567 42.631 42.059 0.008 0.000 1.142 63 L HN 0.539 nan 8.230 nan 0.000 0.443 64 I N 3.635 124.211 120.570 0.011 0.000 2.722 64 I HA 0.409 4.611 4.170 0.053 0.000 0.295 64 I C -1.093 175.035 176.117 0.019 0.000 1.161 64 I CA -0.454 60.851 61.300 0.009 0.000 1.032 64 I CB 1.912 39.918 38.000 0.010 0.000 1.244 64 I HN 0.652 nan 8.210 nan 0.000 0.421 65 E N 7.080 127.291 120.200 0.018 0.000 2.179 65 E HA 0.526 4.907 4.350 0.053 0.000 0.275 65 E C -1.243 175.381 176.600 0.041 0.000 0.945 65 E CA -0.677 55.741 56.400 0.030 0.000 0.792 65 E CB 2.643 32.352 29.700 0.015 0.000 1.125 65 E HN 0.428 nan 8.360 nan 0.000 0.397 66 I N 2.293 122.907 120.570 0.074 0.000 2.420 66 I HA 0.143 4.345 4.170 0.053 0.000 0.282 66 I C -0.244 175.955 176.117 0.137 0.000 1.019 66 I CA -0.675 60.670 61.300 0.075 0.000 1.130 66 I CB 1.142 39.174 38.000 0.053 0.000 1.262 66 I HN 0.723 nan 8.210 nan 0.000 0.454 67 C N 5.088 124.450 119.300 0.103 0.000 4.235 67 C HA -0.168 4.323 4.460 0.053 0.000 0.301 67 C C 1.671 176.733 174.990 0.121 0.000 1.409 67 C CA 0.660 59.756 59.018 0.130 0.000 2.024 67 C CB -2.556 25.289 27.740 0.174 0.000 1.286 67 C HN 1.304 nan 8.230 nan 0.000 0.746 68 G N -1.385 107.437 108.800 0.036 0.000 2.205 68 G HA2 -0.264 3.728 3.960 0.053 0.000 0.261 68 G HA3 -0.264 3.728 3.960 0.053 0.000 0.261 68 G C -0.284 174.530 174.900 -0.144 0.000 0.980 68 G CA 0.709 45.767 45.100 -0.071 0.000 0.632 68 G HN 0.886 nan 8.290 nan 0.000 0.533 69 H N 1.170 120.241 119.070 0.002 0.000 2.604 69 H HA 0.542 5.129 4.556 0.053 0.000 0.306 69 H C 0.526 175.855 175.328 0.002 0.000 1.075 69 H CA -0.146 55.904 56.048 0.002 0.000 1.357 69 H CB 0.836 30.600 29.762 0.003 0.000 1.426 69 H HN 0.239 nan 8.280 nan 0.000 0.470 70 K N 2.226 122.678 120.400 0.086 0.000 2.298 70 K HA 0.620 4.972 4.320 0.053 0.000 0.280 70 K C -0.451 176.183 176.600 0.057 0.000 1.032 70 K CA -0.469 55.849 56.287 0.051 0.000 0.958 70 K CB 1.139 33.654 32.500 0.025 0.000 0.978 70 K HN 0.636 nan 8.250 nan 0.000 0.472 71 A N 3.409 126.254 122.820 0.042 0.000 2.498 71 A HA 0.713 5.064 4.320 0.053 0.000 0.298 71 A C -1.064 176.536 177.584 0.028 0.000 1.075 71 A CA -0.819 51.239 52.037 0.035 0.000 0.714 71 A CB 1.022 20.042 19.000 0.033 0.000 1.299 71 A HN 0.674 nan 8.150 nan 0.000 0.407 72 I N 1.017 121.603 120.570 0.027 0.000 2.466 72 I HA 0.689 4.891 4.170 0.053 0.000 0.289 72 I C 0.507 176.642 176.117 0.030 0.000 1.026 72 I CA -0.100 61.216 61.300 0.027 0.000 1.078 72 I CB 2.309 40.324 38.000 0.026 0.000 1.249 72 I HN 1.014 nan 8.210 nan 0.000 0.429 73 G N 3.160 111.981 108.800 0.036 0.000 2.427 73 G HA2 0.276 4.268 3.960 0.053 0.000 0.306 73 G HA3 0.276 4.268 3.960 0.053 0.000 0.306 73 G C -1.316 173.617 174.900 0.055 0.000 1.280 73 G CA -0.508 44.617 45.100 0.041 0.000 0.837 73 G HN 0.319 nan 8.290 nan 0.000 0.482 74 T N 0.439 115.027 114.554 0.058 0.000 2.832 74 T HA 0.513 4.895 4.350 0.053 0.000 0.296 74 T C -0.208 174.539 174.700 0.078 0.000 0.968 74 T CA 0.043 62.190 62.100 0.078 0.000 1.107 74 T CB 1.247 70.155 68.868 0.067 0.000 0.916 74 T HN 0.558 nan 8.240 nan 0.000 0.517 75 V N 5.340 125.322 119.914 0.113 0.000 2.487 75 V HA 0.423 4.575 4.120 0.053 0.000 0.298 75 V C -0.159 176.025 176.094 0.150 0.000 1.028 75 V CA -0.891 61.468 62.300 0.099 0.000 0.860 75 V CB 1.567 33.429 31.823 0.065 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.109 126.393 121.223 0.101 0.000 2.307 76 L HA 0.703 5.074 4.340 0.053 0.000 0.282 76 L C -0.578 176.339 176.870 0.079 0.000 1.051 76 L CA -0.726 54.173 54.840 0.099 0.000 0.804 76 L CB 1.717 43.811 42.059 0.059 0.000 1.197 76 L HN 0.326 nan 8.230 nan 0.000 0.431 77 V N 1.775 121.740 119.914 0.084 0.000 2.540 77 V HA 0.946 5.098 4.120 0.053 0.000 0.302 77 V C 0.298 176.381 176.094 -0.019 0.000 1.035 77 V CA -0.221 62.100 62.300 0.035 0.000 0.873 77 V CB 1.512 33.373 31.823 0.064 0.000 0.992 77 V HN 1.020 nan 8.190 nan 0.000 0.428 78 G N 4.830 113.614 108.800 -0.027 0.000 2.341 78 G HA2 0.430 4.422 3.960 0.053 0.000 0.299 78 G HA3 0.430 4.422 3.960 0.053 0.000 0.299 78 G C -3.098 171.785 174.900 -0.028 0.000 1.274 78 G CA -0.426 44.651 45.100 -0.039 0.000 0.853 78 G HN 0.394 nan 8.290 nan 0.000 0.493 79 P HA 0.192 nan 4.420 nan 0.000 0.226 79 P C 0.357 177.648 177.300 -0.014 0.000 1.758 79 P CA 0.186 63.274 63.100 -0.019 0.000 0.896 79 P CB -0.099 31.591 31.700 -0.015 0.000 1.784 80 T N 2.231 116.776 114.554 -0.015 0.000 2.919 80 T HA 0.194 4.575 4.350 0.053 0.000 0.302 80 T C -0.870 173.822 174.700 -0.014 0.000 1.031 80 T CA -1.354 60.737 62.100 -0.015 0.000 1.127 80 T CB 0.423 69.282 68.868 -0.015 0.000 0.952 80 T HN 0.104 nan 8.240 nan 0.000 0.540 81 P HA 0.178 nan 4.420 nan 0.000 0.236 81 P C 0.001 177.294 177.300 -0.012 0.000 1.177 81 P CA 0.278 63.371 63.100 -0.012 0.000 0.773 81 P CB 0.265 31.958 31.700 -0.012 0.000 0.878 82 V N 0.360 120.266 119.914 -0.013 0.000 2.932 82 V HA 0.365 4.516 4.120 0.053 0.000 0.307 82 V C -1.332 174.755 176.094 -0.012 0.000 1.147 82 V CA -1.071 61.222 62.300 -0.012 0.000 0.951 82 V CB 2.154 33.970 31.823 -0.012 0.000 1.031 82 V HN -0.169 nan 8.190 nan 0.000 0.426 83 N N 5.398 124.091 118.700 -0.011 0.000 2.475 83 N HA 0.422 5.194 4.740 0.053 0.000 0.267 83 N C -0.711 174.793 175.510 -0.009 0.000 1.169 83 N CA 0.385 53.429 53.050 -0.010 0.000 0.947 83 N CB 0.925 39.407 38.487 -0.010 0.000 1.061 83 N HN 0.605 nan 8.380 nan 0.000 0.466 84 I N 3.314 123.879 120.570 -0.009 0.000 2.418 84 I HA 0.275 4.476 4.170 0.053 0.000 0.287 84 I C -0.346 175.768 176.117 -0.005 0.000 1.008 84 I CA -0.722 60.573 61.300 -0.009 0.000 1.104 84 I CB 1.626 39.619 38.000 -0.013 0.000 1.264 84 I HN 0.160 nan 8.210 nan 0.000 0.438 85 I N 5.686 126.253 120.570 -0.005 0.000 2.297 85 I HA 0.369 4.571 4.170 0.053 0.000 0.291 85 I C 0.863 176.977 176.117 -0.005 0.000 1.033 85 I CA 0.026 61.325 61.300 -0.002 0.000 1.253 85 I CB 0.524 38.523 38.000 -0.002 0.000 1.396 85 I HN 0.597 nan 8.210 nan 0.000 0.476 86 G N 5.737 114.536 108.800 -0.001 0.000 2.557 86 G HA2 0.394 4.386 3.960 0.053 0.000 0.302 86 G HA3 0.394 4.386 3.960 0.053 0.000 0.302 86 G C 0.850 175.749 174.900 -0.001 0.000 1.311 86 G CA -0.543 44.555 45.100 -0.003 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.126 120.625 120.500 -0.002 0.000 2.152 87 R HA -0.123 4.248 4.340 0.053 0.000 0.232 87 R C 2.373 178.675 176.300 0.003 0.000 1.117 87 R CA 1.330 57.429 56.100 -0.001 0.000 0.981 87 R CB -0.147 30.152 30.300 -0.001 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.266 119.971 118.700 0.008 0.000 2.205 88 N HA -0.195 4.577 4.740 0.053 0.000 0.186 88 N C 1.511 177.029 175.510 0.013 0.000 1.015 88 N CA 1.451 54.508 53.050 0.013 0.000 0.862 88 N CB -0.209 38.290 38.487 0.019 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.201 121.028 121.223 0.010 0.000 2.425 89 L HA 0.209 4.581 4.340 0.053 0.000 0.215 89 L C 2.460 179.332 176.870 0.003 0.000 1.065 89 L CA 0.007 54.853 54.840 0.010 0.000 0.842 89 L CB -0.182 41.885 42.059 0.013 0.000 1.033 89 L HN -0.023 nan 8.230 nan 0.000 0.474 90 L N 0.277 121.498 121.223 -0.004 0.000 2.079 90 L HA -0.200 4.172 4.340 0.053 0.000 0.210 90 L C 2.814 179.675 176.870 -0.016 0.000 1.081 90 L CA 1.988 56.820 54.840 -0.014 0.000 0.752 90 L CB -1.075 40.975 42.059 -0.015 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.768 110.782 114.554 -0.007 0.000 2.833 91 T HA -0.181 4.201 4.350 0.053 0.000 0.269 91 T C 1.820 176.517 174.700 -0.004 0.000 1.054 91 T CA 0.705 62.801 62.100 -0.006 0.000 1.135 91 T CB -0.216 68.652 68.868 -0.001 0.000 0.869 91 T HN 0.236 nan 8.240 nan 0.000 0.466 92 Q N 1.392 121.194 119.800 0.002 0.000 2.224 92 Q HA 0.105 4.477 4.340 0.053 0.000 0.203 92 Q C 2.353 178.360 176.000 0.010 0.000 0.970 92 Q CA 1.047 56.856 55.803 0.010 0.000 0.865 92 Q CB -0.480 28.269 28.738 0.017 0.000 0.922 92 Q HN 0.908 nan 8.270 nan 0.000 0.445 93 I N -4.488 116.078 120.570 -0.006 0.000 3.928 93 I HA 0.402 4.604 4.170 0.053 0.000 0.335 93 I C 0.768 176.846 176.117 -0.065 0.000 1.325 93 I CA 0.457 61.740 61.300 -0.028 0.000 1.107 93 I CB 0.026 37.989 38.000 -0.062 0.000 1.014 93 I HN 0.099 nan 8.210 nan 0.000 0.400 94 G N 1.737 110.513 108.800 -0.039 0.000 2.198 94 G HA2 -0.312 3.679 3.960 0.053 0.000 0.257 94 G HA3 -0.312 3.679 3.960 0.053 0.000 0.257 94 G C 0.236 175.103 174.900 -0.055 0.000 1.042 94 G CA 0.142 45.218 45.100 -0.039 0.000 0.791 94 G HN 0.614 nan 8.290 nan 0.000 0.502 95 C N 1.920 121.185 119.300 -0.059 0.000 2.632 95 C HA 0.748 5.240 4.460 0.053 0.000 0.415 95 C C 1.224 176.194 174.990 -0.034 0.000 1.332 95 C CA 0.775 59.759 59.018 -0.056 0.000 1.874 95 C CB -0.548 27.160 27.740 -0.054 0.000 2.596 95 C HN 1.082 nan 8.230 nan 0.000 0.590 96 T N 4.747 119.284 114.554 -0.029 0.000 2.906 96 T HA 0.599 4.981 4.350 0.053 0.000 0.295 96 T C -0.773 173.926 174.700 -0.002 0.000 1.075 96 T CA -0.825 61.266 62.100 -0.016 0.000 1.005 96 T CB 1.001 69.856 68.868 -0.021 0.000 1.136 96 T HN 0.603 nan 8.240 nan 0.000 0.498 97 L N 2.265 123.499 121.223 0.018 0.000 2.312 97 L HA 0.523 4.894 4.340 0.053 0.000 0.281 97 L C 0.188 177.096 176.870 0.063 0.000 1.070 97 L CA -0.735 54.140 54.840 0.059 0.000 0.805 97 L CB 0.737 42.857 42.059 0.102 0.000 1.174 97 L HN 0.667 nan 8.230 nan 0.000 0.434 98 N N 3.821 122.581 118.700 0.099 0.000 2.371 98 N HA 0.602 5.373 4.740 0.053 0.000 0.291 98 N C -1.218 174.397 175.510 0.175 0.000 1.053 98 N CA -0.293 52.782 53.050 0.043 0.000 0.870 98 N CB 2.662 41.153 38.487 0.008 0.000 1.503 98 N HN 0.405 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.561 4.527 0.056 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574