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 1aid_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.969 120.781 119.800 0.020 0.000 2.274 2 Q HA 0.577 4.918 4.340 0.000 0.000 0.256 2 Q C -0.965 175.050 176.000 0.026 0.000 0.927 2 Q CA -0.519 55.297 55.803 0.023 0.000 0.939 2 Q CB 0.680 29.438 28.738 0.032 0.000 1.201 2 Q HN 0.372 nan 8.270 nan 0.000 0.426 3 I N 4.239 124.821 120.570 0.019 0.000 2.382 3 I HA 0.224 4.395 4.170 0.000 0.000 0.286 3 I C 0.443 176.575 176.117 0.025 0.000 1.002 3 I CA -0.688 60.625 61.300 0.022 0.000 1.135 3 I CB 1.817 39.820 38.000 0.005 0.000 1.288 3 I HN 0.688 nan 8.210 nan 0.000 0.448 4 T N 3.590 118.177 114.554 0.056 0.000 2.816 4 T HA 0.464 4.814 4.350 0.000 0.000 0.282 4 T C 0.483 175.175 174.700 -0.012 0.000 0.993 4 T CA -0.581 61.545 62.100 0.044 0.000 0.994 4 T CB 1.362 70.350 68.868 0.200 0.000 1.025 4 T HN 0.472 nan 8.240 nan 0.000 0.529 5 L N -0.373 120.749 121.223 -0.168 0.000 3.066 5 L HA 0.328 4.668 4.340 0.000 0.000 0.265 5 L C 1.106 177.881 176.870 -0.158 0.000 1.232 5 L CA -0.541 54.202 54.840 -0.162 0.000 1.031 5 L CB -0.208 41.727 42.059 -0.208 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 0.487 121.780 121.300 -0.011 0.000 2.374 6 W HA -0.090 4.570 4.660 0.000 0.000 0.288 6 W C 1.123 177.636 176.519 -0.011 0.000 1.218 6 W CA 0.185 57.523 57.345 -0.012 0.000 1.245 6 W CB 0.091 29.546 29.460 -0.009 0.000 1.126 6 W HN 0.163 nan 8.180 nan 0.000 0.545 7 Q N -0.580 119.336 119.800 0.193 0.000 2.297 7 Q HA 0.358 4.698 4.340 0.000 0.000 0.268 7 Q C -0.267 175.765 176.000 0.053 0.000 1.045 7 Q CA -0.915 54.952 55.803 0.106 0.000 0.861 7 Q CB 0.990 29.783 28.738 0.092 0.000 1.344 7 Q HN -0.107 nan 8.270 nan 0.000 0.452 8 R N 2.330 122.849 120.500 0.031 0.000 2.537 8 R HA 0.042 4.383 4.340 0.000 0.000 0.281 8 R C -1.827 174.479 176.300 0.010 0.000 0.988 8 R CA -0.711 55.395 56.100 0.011 0.000 1.077 8 R CB 0.031 30.335 30.300 0.008 0.000 0.932 8 R HN 0.380 nan 8.270 nan 0.000 0.409 9 P HA 0.026 nan 4.420 nan 0.000 0.249 9 P C -0.792 176.506 177.300 -0.003 0.000 1.737 9 P CA 0.283 63.382 63.100 -0.001 0.000 1.128 9 P CB 0.112 31.805 31.700 -0.012 0.000 1.942 10 L N 3.248 124.473 121.223 0.003 0.000 2.292 10 L HA 0.459 4.799 4.340 0.000 0.000 0.284 10 L C 0.971 177.841 176.870 0.000 0.000 1.065 10 L CA -0.768 54.072 54.840 0.000 0.000 0.806 10 L CB 1.547 43.608 42.059 0.003 0.000 1.175 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.502 119.410 119.914 -0.004 0.000 3.164 11 V HA 0.657 4.777 4.120 0.000 0.000 0.313 11 V C -0.150 175.943 176.094 -0.001 0.000 1.188 11 V CA -0.667 61.631 62.300 -0.003 0.000 1.058 11 V CB 1.971 33.787 31.823 -0.011 0.000 1.110 11 V HN 0.622 nan 8.190 nan 0.000 0.453 12 T N 2.929 117.485 114.554 0.002 0.000 2.829 12 T HA 0.738 5.088 4.350 0.000 0.000 0.282 12 T C -0.195 174.507 174.700 0.005 0.000 0.990 12 T CA -0.056 62.046 62.100 0.003 0.000 1.028 12 T CB 0.808 69.680 68.868 0.007 0.000 0.951 12 T HN 0.912 nan 8.240 nan 0.000 0.460 13 I N 0.268 120.839 120.570 0.001 0.000 2.465 13 I HA 0.670 4.840 4.170 0.000 0.000 0.291 13 I C -0.232 175.885 176.117 -0.000 0.000 1.014 13 I CA -1.215 60.087 61.300 0.002 0.000 1.093 13 I CB 1.801 39.799 38.000 -0.003 0.000 1.267 13 I HN 0.377 nan 8.210 nan 0.000 0.431 14 R N 6.601 127.103 120.500 0.003 0.000 2.229 14 R HA 0.734 5.074 4.340 0.000 0.000 0.332 14 R C -1.503 174.792 176.300 -0.009 0.000 0.989 14 R CA -0.528 55.570 56.100 -0.003 0.000 0.842 14 R CB 1.259 31.560 30.300 0.002 0.000 1.119 14 R HN 0.935 nan 8.270 nan 0.000 0.456 15 I N 2.888 123.447 120.570 -0.019 0.000 2.656 15 I HA 0.355 4.525 4.170 0.000 0.000 0.292 15 I C 0.330 176.421 176.117 -0.044 0.000 1.144 15 I CA -0.112 61.169 61.300 -0.031 0.000 1.038 15 I CB 2.038 40.016 38.000 -0.038 0.000 1.244 15 I HN 0.872 nan 8.210 nan 0.000 0.420 16 G N 4.713 113.481 108.800 -0.052 0.000 2.341 16 G HA2 -0.149 3.811 3.960 0.000 0.000 0.292 16 G HA3 -0.149 3.811 3.960 0.000 0.000 0.292 16 G C 0.976 175.853 174.900 -0.039 0.000 1.021 16 G CA 0.588 45.653 45.100 -0.058 0.000 0.905 16 G HN 2.110 nan 8.290 nan 0.000 0.508 17 G N -2.048 106.736 108.800 -0.027 0.000 2.225 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.267 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.267 17 G C 0.111 175.000 174.900 -0.018 0.000 1.024 17 G CA 1.101 46.190 45.100 -0.019 0.000 0.784 17 G HN 1.143 nan 8.290 nan 0.000 0.507 18 Q N -0.863 118.924 119.800 -0.021 0.000 2.394 18 Q HA 0.594 4.934 4.340 0.000 0.000 0.273 18 Q C -0.381 175.610 176.000 -0.015 0.000 1.089 18 Q CA -0.867 54.925 55.803 -0.019 0.000 0.812 18 Q CB 2.069 30.792 28.738 -0.026 0.000 1.353 18 Q HN 0.150 nan 8.270 nan 0.000 0.438 19 L N 2.174 123.391 121.223 -0.011 0.000 2.277 19 L HA 0.492 4.833 4.340 0.000 0.000 0.284 19 L C 0.151 177.016 176.870 -0.008 0.000 1.028 19 L CA 0.015 54.850 54.840 -0.007 0.000 0.835 19 L CB 0.484 42.541 42.059 -0.003 0.000 1.215 19 L HN 0.415 nan 8.230 nan 0.000 0.425 20 K N 1.684 122.079 120.400 -0.009 0.000 2.306 20 K HA 0.478 4.799 4.320 0.000 0.000 0.236 20 K C -0.552 176.044 176.600 -0.006 0.000 1.013 20 K CA -0.810 55.472 56.287 -0.009 0.000 0.857 20 K CB 2.563 35.055 32.500 -0.014 0.000 1.214 20 K HN 0.410 nan 8.250 nan 0.000 0.449 21 E N 0.737 120.933 120.200 -0.006 0.000 2.175 21 E HA 0.509 4.859 4.350 0.000 0.000 0.278 21 E C -1.670 174.926 176.600 -0.006 0.000 0.969 21 E CA -0.596 55.801 56.400 -0.004 0.000 0.796 21 E CB 1.416 31.115 29.700 -0.003 0.000 1.104 21 E HN 0.616 nan 8.360 nan 0.000 0.395 22 A N 3.993 126.810 122.820 -0.006 0.000 2.539 22 A HA 0.492 4.812 4.320 0.000 0.000 0.296 22 A C -1.667 175.913 177.584 -0.007 0.000 1.073 22 A CA -0.794 51.239 52.037 -0.007 0.000 0.700 22 A CB 1.339 20.334 19.000 -0.008 0.000 1.296 22 A HN 0.592 nan 8.150 nan 0.000 0.405 23 L N 1.637 122.855 121.223 -0.008 0.000 2.281 23 L HA 0.467 4.807 4.340 0.000 0.000 0.285 23 L C -0.612 176.250 176.870 -0.012 0.000 1.074 23 L CA -0.121 54.714 54.840 -0.009 0.000 0.817 23 L CB 0.408 42.462 42.059 -0.009 0.000 1.168 23 L HN 0.575 nan 8.230 nan 0.000 0.434 24 L N 5.141 126.355 121.223 -0.015 0.000 2.385 24 L HA 0.251 4.591 4.340 0.000 0.000 0.281 24 L C -0.400 176.460 176.870 -0.018 0.000 1.106 24 L CA -0.031 54.798 54.840 -0.018 0.000 0.856 24 L CB 0.355 42.400 42.059 -0.023 0.000 1.186 24 L HN 0.598 nan 8.230 nan 0.000 0.453 25 D N 2.065 122.456 120.400 -0.015 0.000 2.454 25 D HA 0.106 4.746 4.640 0.000 0.000 0.247 25 D C 1.157 177.449 176.300 -0.014 0.000 1.129 25 D CA -0.388 53.602 54.000 -0.016 0.000 0.877 25 D CB 1.584 42.376 40.800 -0.014 0.000 1.082 25 D HN 0.580 nan 8.370 nan 0.000 0.537 26 T N -0.104 114.441 114.554 -0.015 0.000 3.007 26 T HA 0.021 4.371 4.350 0.000 0.000 0.270 26 T C 1.607 176.301 174.700 -0.010 0.000 1.107 26 T CA 0.681 62.775 62.100 -0.011 0.000 1.118 26 T CB 0.060 68.922 68.868 -0.010 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.484 109.276 108.800 -0.014 0.000 3.141 27 G HA2 0.535 4.495 3.960 0.000 0.000 0.218 27 G HA3 0.535 4.495 3.960 0.000 0.000 0.218 27 G C 0.343 175.236 174.900 -0.010 0.000 1.170 27 G CA -0.008 45.084 45.100 -0.014 0.000 0.769 27 G HN 0.811 nan 8.290 nan 0.000 0.546 28 A N 0.173 122.989 122.820 -0.008 0.000 2.304 28 A HA 0.552 4.872 4.320 0.000 0.000 0.323 28 A C 0.620 178.204 177.584 0.001 0.000 1.195 28 A CA -0.553 51.482 52.037 -0.004 0.000 0.826 28 A CB 1.023 20.021 19.000 -0.004 0.000 1.184 28 A HN 0.081 nan 8.150 nan 0.000 0.496 29 D N 0.836 121.238 120.400 0.004 0.000 2.194 29 D HA -0.021 4.619 4.640 0.000 0.000 0.204 29 D C -0.322 175.985 176.300 0.012 0.000 0.964 29 D CA 1.253 55.258 54.000 0.008 0.000 0.846 29 D CB 0.334 41.139 40.800 0.010 0.000 0.962 29 D HN 0.630 nan 8.370 nan 0.000 0.490 30 D N 0.193 120.601 120.400 0.013 0.000 2.419 30 D HA 0.242 4.882 4.640 0.000 0.000 0.234 30 D C -0.286 176.024 176.300 0.017 0.000 1.014 30 D CA -0.301 53.711 54.000 0.019 0.000 0.919 30 D CB 1.896 42.711 40.800 0.024 0.000 1.366 30 D HN -0.280 nan 8.370 nan 0.000 0.490 31 T N 0.565 115.132 114.554 0.021 0.000 2.806 31 T HA 0.451 4.802 4.350 0.000 0.000 0.290 31 T C -0.037 174.676 174.700 0.021 0.000 0.966 31 T CA -0.501 61.609 62.100 0.018 0.000 1.060 31 T CB 0.991 69.870 68.868 0.019 0.000 0.927 31 T HN 0.098 nan 8.240 nan 0.000 0.485 32 V N 4.876 124.798 119.914 0.013 0.000 2.525 32 V HA 0.570 4.690 4.120 0.000 0.000 0.299 32 V C -0.510 175.587 176.094 0.005 0.000 1.034 32 V CA -0.902 61.406 62.300 0.013 0.000 0.863 32 V CB 1.255 33.083 31.823 0.008 0.000 0.999 32 V HN 0.716 nan 8.190 nan 0.000 0.423 33 L N 3.332 124.557 121.223 0.004 0.000 2.370 33 L HA 0.616 4.956 4.340 0.000 0.000 0.266 33 L C 0.422 177.284 176.870 -0.012 0.000 1.002 33 L CA -0.845 53.991 54.840 -0.007 0.000 0.818 33 L CB 2.364 44.414 42.059 -0.015 0.000 1.325 33 L HN 0.860 nan 8.230 nan 0.000 0.418 34 E N 0.466 120.656 120.200 -0.017 0.000 2.418 34 E HA 0.018 4.368 4.350 0.000 0.000 0.261 34 E C -0.470 176.113 176.600 -0.028 0.000 1.070 34 E CA -0.638 55.750 56.400 -0.020 0.000 0.931 34 E CB 0.739 30.428 29.700 -0.019 0.000 0.954 34 E HN 0.427 nan 8.360 nan 0.000 0.439 35 E N 2.458 122.641 120.200 -0.030 0.000 2.502 35 E HA 0.055 4.405 4.350 0.000 0.000 0.261 35 E C -0.372 176.202 176.600 -0.043 0.000 0.974 35 E CA 0.676 57.054 56.400 -0.038 0.000 0.936 35 E CB 0.260 29.938 29.700 -0.037 0.000 0.926 35 E HN 0.577 nan 8.360 nan 0.000 0.459 36 M N 1.898 121.465 119.600 -0.056 0.000 2.918 36 M HA 0.384 4.864 4.480 0.000 0.000 0.272 36 M C -1.467 174.780 176.300 -0.088 0.000 1.082 36 M CA -0.928 54.332 55.300 -0.067 0.000 0.799 36 M CB 1.275 33.826 32.600 -0.080 0.000 1.659 36 M HN 0.271 nan 8.290 nan 0.000 0.533 37 N N 1.006 119.657 118.700 -0.082 0.000 2.361 37 N HA 0.794 5.534 4.740 0.000 0.000 0.302 37 N C -1.909 173.486 175.510 -0.192 0.000 1.074 37 N CA -0.359 52.647 53.050 -0.073 0.000 0.850 37 N CB 2.050 40.557 38.487 0.032 0.000 1.228 37 N HN 0.678 nan 8.380 nan 0.000 0.491 38 L N 2.103 123.067 121.223 -0.432 0.000 2.304 38 L HA 0.568 4.908 4.340 0.000 0.000 0.268 38 L C -1.949 174.847 176.870 -0.123 0.000 1.010 38 L CA -1.929 52.633 54.840 -0.464 0.000 0.813 38 L CB 1.970 43.436 42.059 -0.987 0.000 1.315 38 L HN 0.408 nan 8.230 nan 0.000 0.445 39 P HA 0.247 nan 4.420 nan 0.000 0.270 39 P C -0.255 177.169 177.300 0.206 0.000 1.242 39 P CA 0.379 63.530 63.100 0.085 0.000 0.768 39 P CB 0.603 32.328 31.700 0.042 0.000 0.820 40 G N 2.814 111.775 108.800 0.268 0.000 2.347 40 G HA2 0.182 4.142 3.960 0.000 0.000 0.477 40 G HA3 0.182 4.142 3.960 0.000 0.000 0.477 40 G C -1.162 173.890 174.900 0.254 0.000 1.349 40 G CA -0.812 44.437 45.100 0.249 0.000 1.000 40 G HN 0.739 nan 8.290 nan 0.000 0.605 41 K N -0.344 120.119 120.400 0.105 0.000 2.168 41 K HA 0.730 5.050 4.320 0.000 0.000 0.258 41 K C 0.232 176.795 176.600 -0.061 0.000 1.010 41 K CA -0.367 55.896 56.287 -0.039 0.000 0.929 41 K CB 0.900 33.338 32.500 -0.102 0.000 0.998 41 K HN 1.134 nan 8.250 nan 0.000 0.479 42 W N -0.309 120.837 121.300 -0.257 0.000 2.936 42 W HA 0.508 5.168 4.660 0.000 0.000 0.338 42 W C -1.289 175.101 176.519 -0.216 0.000 1.121 42 W CA -1.096 56.010 57.345 -0.399 0.000 1.209 42 W CB 0.711 29.739 29.460 -0.721 0.000 1.420 42 W HN 0.446 nan 8.180 nan 0.000 0.516 43 K N 2.740 123.199 120.400 0.099 0.000 2.183 43 K HA 0.388 4.708 4.320 0.000 0.000 0.274 43 K C -2.378 174.367 176.600 0.242 0.000 1.009 43 K CA -1.635 54.691 56.287 0.066 0.000 0.888 43 K CB 1.429 33.945 32.500 0.026 0.000 1.078 43 K HN -0.024 nan 8.250 nan 0.000 0.459 44 P HA 0.028 nan 4.420 nan 0.000 0.268 44 P C -1.169 176.206 177.300 0.125 0.000 1.205 44 P CA -0.131 63.122 63.100 0.254 0.000 0.771 44 P CB 0.581 32.403 31.700 0.205 0.000 0.858 45 K N 2.287 122.745 120.400 0.098 0.000 2.502 45 K HA 0.681 5.001 4.320 0.000 0.000 0.257 45 K C -1.529 175.114 176.600 0.071 0.000 0.938 45 K CA -0.924 55.407 56.287 0.072 0.000 0.819 45 K CB 1.344 33.883 32.500 0.066 0.000 1.333 45 K HN 0.246 nan 8.250 nan 0.000 0.434 46 M N 6.259 125.909 119.600 0.083 0.000 2.046 46 M HA 0.410 4.890 4.480 0.000 0.000 0.309 46 M C -1.265 175.146 176.300 0.185 0.000 0.935 46 M CA -0.950 54.421 55.300 0.119 0.000 0.915 46 M CB 0.689 33.330 32.600 0.069 0.000 1.474 46 M HN 0.532 nan 8.290 nan 0.000 0.415 47 I N 1.133 121.794 120.570 0.152 0.000 2.566 47 I HA 0.991 5.161 4.170 0.000 0.000 0.303 47 I C 0.266 176.433 176.117 0.084 0.000 0.983 47 I CA -0.845 60.524 61.300 0.115 0.000 1.235 47 I CB 1.567 39.600 38.000 0.055 0.000 1.386 47 I HN 0.667 nan 8.210 nan 0.000 0.494 48 G N 1.922 110.703 108.800 -0.031 0.000 2.471 48 G HA2 0.758 4.718 3.960 0.000 0.000 0.332 48 G HA3 0.758 4.718 3.960 0.000 0.000 0.332 48 G C -0.617 174.169 174.900 -0.189 0.000 1.176 48 G CA -0.560 44.382 45.100 -0.263 0.000 0.949 48 G HN 1.106 nan 8.290 nan 0.000 0.488 49 G N -0.937 107.705 108.800 -0.264 0.000 2.782 49 G HA2 0.417 4.377 3.960 0.000 0.000 0.304 49 G HA3 0.417 4.377 3.960 0.000 0.000 0.304 49 G C 0.443 175.228 174.900 -0.190 0.000 1.315 49 G CA -0.478 44.520 45.100 -0.170 0.000 0.791 49 G HN 0.437 nan 8.290 nan 0.000 0.519 50 I N 0.754 121.253 120.570 -0.119 0.000 2.185 50 I HA -0.007 4.163 4.170 0.000 0.000 0.246 50 I C 2.250 178.311 176.117 -0.094 0.000 1.088 50 I CA 2.532 63.776 61.300 -0.093 0.000 1.347 50 I CB -0.040 37.924 38.000 -0.061 0.000 1.041 50 I HN 0.594 nan 8.210 nan 0.000 0.415 51 G N -1.248 107.498 108.800 -0.090 0.000 4.379 51 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 51 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 51 G C 0.214 175.081 174.900 -0.056 0.000 1.065 51 G CA 0.319 45.383 45.100 -0.060 0.000 0.833 51 G HN 0.714 nan 8.290 nan 0.000 0.512 52 G N -0.379 108.330 108.800 -0.151 0.000 2.351 52 G HA2 0.410 4.370 3.960 0.000 0.000 0.279 52 G HA3 0.410 4.370 3.960 0.000 0.000 0.279 52 G C -1.811 172.892 174.900 -0.329 0.000 1.297 52 G CA -0.871 44.168 45.100 -0.103 0.000 0.886 52 G HN 0.192 nan 8.290 nan 0.000 0.493 53 F N -0.373 119.578 119.950 0.002 0.000 2.577 53 F HA 0.834 5.361 4.527 0.000 0.000 0.318 53 F C 0.343 176.144 175.800 0.002 0.000 1.065 53 F CA -0.871 57.131 58.000 0.003 0.000 0.929 53 F CB 2.336 41.339 39.000 0.005 0.000 1.237 53 F HN 0.328 nan 8.300 nan 0.000 0.468 54 I N 1.627 122.305 120.570 0.180 0.000 2.498 54 I HA 0.327 4.497 4.170 0.000 0.000 0.290 54 I C -0.774 175.399 176.117 0.093 0.000 1.032 54 I CA -0.988 60.371 61.300 0.098 0.000 1.073 54 I CB 2.345 40.375 38.000 0.050 0.000 1.251 54 I HN 0.461 nan 8.210 nan 0.000 0.426 55 K N 5.723 126.159 120.400 0.060 0.000 2.201 55 K HA 0.619 4.939 4.320 0.000 0.000 0.278 55 K C -0.835 175.769 176.600 0.008 0.000 1.027 55 K CA -0.396 55.916 56.287 0.040 0.000 0.909 55 K CB 1.117 33.635 32.500 0.029 0.000 1.062 55 K HN 0.458 nan 8.250 nan 0.000 0.465 56 V N 0.505 120.422 119.914 0.004 0.000 3.160 56 V HA 0.664 4.784 4.120 0.000 0.000 0.310 56 V C -1.002 175.058 176.094 -0.058 0.000 1.181 56 V CA -1.239 61.043 62.300 -0.030 0.000 1.047 56 V CB 1.947 33.772 31.823 0.003 0.000 1.068 56 V HN 0.740 nan 8.190 nan 0.000 0.441 57 R N 1.061 121.483 120.500 -0.130 0.000 2.589 57 R HA 0.560 4.900 4.340 0.000 0.000 0.293 57 R C -0.931 175.335 176.300 -0.056 0.000 0.963 57 R CA -0.582 55.402 56.100 -0.194 0.000 0.905 57 R CB 2.183 32.066 30.300 -0.695 0.000 1.144 57 R HN 0.894 nan 8.270 nan 0.000 0.459 58 Q N 2.981 122.782 119.800 0.002 0.000 2.340 58 Q HA 0.244 4.585 4.340 0.000 0.000 0.259 58 Q C -1.467 174.523 176.000 -0.017 0.000 0.964 58 Q CA -0.459 55.370 55.803 0.043 0.000 0.900 58 Q CB 0.821 29.597 28.738 0.064 0.000 1.228 58 Q HN 0.520 nan 8.270 nan 0.000 0.449 59 Y N 2.218 122.576 120.300 0.096 0.000 2.387 59 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 59 Y C 0.509 176.450 175.900 0.068 0.000 1.067 59 Y CA -0.505 57.655 58.100 0.099 0.000 1.114 59 Y CB 1.747 40.251 38.460 0.072 0.000 1.208 59 Y HN 0.695 nan 8.280 nan 0.000 0.458 60 D N -0.084 120.443 120.400 0.211 0.000 2.431 60 D HA 0.003 4.643 4.640 0.000 0.000 0.227 60 D C 0.069 176.429 176.300 0.100 0.000 1.030 60 D CA 0.880 54.957 54.000 0.128 0.000 0.897 60 D CB 0.584 41.435 40.800 0.085 0.000 1.058 60 D HN 0.515 nan 8.370 nan 0.000 0.500 61 Q N 1.226 121.082 119.800 0.094 0.000 2.831 61 Q HA 0.242 4.582 4.340 0.000 0.000 0.366 61 Q C -0.359 175.675 176.000 0.056 0.000 0.899 61 Q CA -0.287 55.554 55.803 0.063 0.000 0.987 61 Q CB 1.645 30.414 28.738 0.051 0.000 1.382 61 Q HN 0.153 nan 8.270 nan 0.000 0.403 62 I N 2.315 122.919 120.570 0.057 0.000 2.395 62 I HA 0.300 4.470 4.170 0.000 0.000 0.289 62 I C -2.186 173.943 176.117 0.020 0.000 1.023 62 I CA -2.539 58.780 61.300 0.031 0.000 1.350 62 I CB 0.683 38.693 38.000 0.017 0.000 1.409 62 I HN -0.076 nan 8.210 nan 0.000 0.507 63 P HA 0.293 nan 4.420 nan 0.000 0.281 63 P C -0.727 176.576 177.300 0.005 0.000 1.252 63 P CA -0.103 63.003 63.100 0.011 0.000 0.778 63 P CB 1.033 32.738 31.700 0.009 0.000 0.895 64 V N 2.774 122.695 119.914 0.012 0.000 2.876 64 V HA 0.396 4.516 4.120 0.000 0.000 0.312 64 V C -0.205 175.902 176.094 0.022 0.000 1.085 64 V CA -0.598 61.708 62.300 0.010 0.000 0.945 64 V CB 2.415 34.244 31.823 0.010 0.000 1.017 64 V HN 0.454 nan 8.190 nan 0.000 0.428 65 E N 3.128 123.342 120.200 0.023 0.000 2.255 65 E HA 0.493 4.843 4.350 0.000 0.000 0.245 65 E C -1.314 175.313 176.600 0.045 0.000 0.909 65 E CA -0.424 56.001 56.400 0.040 0.000 0.747 65 E CB 1.143 30.861 29.700 0.031 0.000 1.215 65 E HN 0.619 nan 8.360 nan 0.000 0.424 66 I N 3.509 124.112 120.570 0.056 0.000 2.301 66 I HA 0.093 4.263 4.170 0.000 0.000 0.292 66 I C 0.338 176.487 176.117 0.054 0.000 1.046 66 I CA -0.520 60.796 61.300 0.028 0.000 1.282 66 I CB 0.864 38.859 38.000 -0.009 0.000 1.409 66 I HN 0.701 nan 8.210 nan 0.000 0.484 67 C N 6.325 125.654 119.300 0.049 0.000 3.744 67 C HA -0.181 4.279 4.460 0.000 0.000 0.290 67 C C 1.706 176.818 174.990 0.203 0.000 1.385 67 C CA 0.789 59.857 59.018 0.083 0.000 2.099 67 C CB -2.522 25.238 27.740 0.033 0.000 1.359 67 C HN 1.280 nan 8.230 nan 0.000 0.629 68 G N -0.499 108.384 108.800 0.137 0.000 2.284 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 68 G C -0.197 174.762 174.900 0.097 0.000 0.997 68 G CA 0.840 46.001 45.100 0.101 0.000 0.621 68 G HN 0.902 nan 8.290 nan 0.000 0.534 69 H N 1.208 120.280 119.070 0.003 0.000 2.742 69 H HA 0.585 5.141 4.556 0.000 0.000 0.302 69 H C 0.585 175.915 175.328 0.003 0.000 1.069 69 H CA -0.062 55.988 56.048 0.004 0.000 1.446 69 H CB 0.828 30.593 29.762 0.005 0.000 1.462 69 H HN 0.305 nan 8.280 nan 0.000 0.499 70 K N 1.856 122.307 120.400 0.084 0.000 2.249 70 K HA 0.648 4.968 4.320 0.000 0.000 0.280 70 K C -0.392 176.243 176.600 0.059 0.000 1.033 70 K CA -0.363 55.956 56.287 0.053 0.000 0.946 70 K CB 1.060 33.573 32.500 0.022 0.000 1.005 70 K HN 0.733 nan 8.250 nan 0.000 0.469 71 A N 3.105 125.952 122.820 0.046 0.000 2.572 71 A HA 0.704 5.024 4.320 0.000 0.000 0.295 71 A C -1.328 176.274 177.584 0.030 0.000 1.072 71 A CA -0.754 51.306 52.037 0.040 0.000 0.691 71 A CB 0.956 19.979 19.000 0.039 0.000 1.291 71 A HN 0.639 nan 8.150 nan 0.000 0.404 72 I N 0.783 121.370 120.570 0.028 0.000 2.498 72 I HA 0.716 4.886 4.170 0.000 0.000 0.290 72 I C 0.508 176.643 176.117 0.030 0.000 1.032 72 I CA -0.034 61.282 61.300 0.027 0.000 1.073 72 I CB 2.503 40.519 38.000 0.026 0.000 1.251 72 I HN 1.035 nan 8.210 nan 0.000 0.426 73 G N 2.783 111.603 108.800 0.034 0.000 2.430 73 G HA2 0.343 4.303 3.960 0.000 0.000 0.300 73 G HA3 0.343 4.303 3.960 0.000 0.000 0.300 73 G C -1.324 173.608 174.900 0.052 0.000 1.330 73 G CA -0.574 44.549 45.100 0.039 0.000 0.813 73 G HN 0.342 nan 8.290 nan 0.000 0.487 74 T N 0.138 114.726 114.554 0.056 0.000 2.901 74 T HA 0.495 4.845 4.350 0.000 0.000 0.301 74 T C -0.137 174.608 174.700 0.075 0.000 1.012 74 T CA 0.064 62.209 62.100 0.076 0.000 1.135 74 T CB 1.374 70.281 68.868 0.065 0.000 0.936 74 T HN 0.523 nan 8.240 nan 0.000 0.539 75 V N 4.381 124.359 119.914 0.107 0.000 2.656 75 V HA 0.484 4.604 4.120 0.000 0.000 0.307 75 V C -0.385 175.790 176.094 0.134 0.000 1.051 75 V CA -0.892 61.465 62.300 0.094 0.000 0.893 75 V CB 1.913 33.777 31.823 0.069 0.000 0.999 75 V HN 0.698 nan 8.190 nan 0.000 0.426 76 L N 4.756 126.034 121.223 0.093 0.000 2.317 76 L HA 0.701 5.041 4.340 0.000 0.000 0.281 76 L C -0.737 176.181 176.870 0.079 0.000 1.024 76 L CA -0.792 54.103 54.840 0.092 0.000 0.810 76 L CB 1.939 44.032 42.059 0.056 0.000 1.240 76 L HN 0.310 nan 8.230 nan 0.000 0.427 77 V N 1.854 121.821 119.914 0.090 0.000 2.555 77 V HA 0.959 5.079 4.120 0.000 0.000 0.302 77 V C 0.317 176.407 176.094 -0.007 0.000 1.038 77 V CA -0.150 62.178 62.300 0.047 0.000 0.887 77 V CB 1.623 33.505 31.823 0.097 0.000 0.991 77 V HN 1.014 nan 8.190 nan 0.000 0.434 78 G N 4.739 113.528 108.800 -0.019 0.000 2.325 78 G HA2 0.351 4.311 3.960 0.000 0.000 0.295 78 G HA3 0.351 4.311 3.960 0.000 0.000 0.295 78 G C -3.086 171.800 174.900 -0.022 0.000 1.274 78 G CA -0.413 44.667 45.100 -0.033 0.000 0.857 78 G HN 0.425 nan 8.290 nan 0.000 0.499 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.180 177.475 177.300 -0.008 0.000 1.768 79 P CA 0.377 63.469 63.100 -0.013 0.000 0.943 79 P CB -0.171 31.522 31.700 -0.011 0.000 1.936 80 T N 1.898 116.447 114.554 -0.008 0.000 2.856 80 T HA 0.282 4.632 4.350 0.000 0.000 0.292 80 T C -0.905 173.790 174.700 -0.008 0.000 0.980 80 T CA -1.881 60.215 62.100 -0.007 0.000 1.091 80 T CB 0.588 69.453 68.868 -0.005 0.000 0.936 80 T HN 0.091 nan 8.240 nan 0.000 0.503 81 P HA 0.121 nan 4.420 nan 0.000 0.239 81 P C 0.023 177.319 177.300 -0.007 0.000 1.184 81 P CA 0.339 63.435 63.100 -0.007 0.000 0.760 81 P CB 0.087 31.783 31.700 -0.008 0.000 0.884 82 V N -0.645 119.264 119.914 -0.008 0.000 3.098 82 V HA 0.307 4.427 4.120 0.000 0.000 0.294 82 V C -1.750 174.339 176.094 -0.008 0.000 1.351 82 V CA -1.062 61.233 62.300 -0.007 0.000 0.999 82 V CB 2.188 34.006 31.823 -0.007 0.000 1.104 82 V HN -0.191 nan 8.190 nan 0.000 0.438 83 N N 4.563 123.258 118.700 -0.008 0.000 2.497 83 N HA 0.551 5.291 4.740 0.000 0.000 0.271 83 N C -0.789 174.717 175.510 -0.007 0.000 1.142 83 N CA 0.208 53.254 53.050 -0.008 0.000 0.965 83 N CB 1.298 39.779 38.487 -0.009 0.000 1.077 83 N HN 0.646 nan 8.380 nan 0.000 0.462 84 I N 3.175 123.742 120.570 -0.005 0.000 2.447 84 I HA 0.268 4.438 4.170 0.000 0.000 0.287 84 I C -0.387 175.729 176.117 -0.003 0.000 1.023 84 I CA -0.719 60.578 61.300 -0.005 0.000 1.083 84 I CB 1.762 39.759 38.000 -0.005 0.000 1.245 84 I HN 0.166 nan 8.210 nan 0.000 0.434 85 I N 5.534 126.101 120.570 -0.005 0.000 2.312 85 I HA 0.312 4.482 4.170 0.000 0.000 0.291 85 I C 0.969 177.083 176.117 -0.003 0.000 1.031 85 I CA 0.119 61.417 61.300 -0.004 0.000 1.293 85 I CB 0.558 38.552 38.000 -0.009 0.000 1.403 85 I HN 0.594 nan 8.210 nan 0.000 0.484 86 G N 5.855 114.656 108.800 0.002 0.000 2.557 86 G HA2 0.330 4.290 3.960 0.000 0.000 0.292 86 G HA3 0.330 4.290 3.960 0.000 0.000 0.292 86 G C 0.871 175.772 174.900 0.003 0.000 1.237 86 G CA -0.535 44.566 45.100 0.002 0.000 0.978 86 G HN 0.594 nan 8.290 nan 0.000 0.498 87 R N 0.063 120.565 120.500 0.003 0.000 2.193 87 R HA -0.113 4.227 4.340 0.000 0.000 0.229 87 R C 2.331 178.635 176.300 0.007 0.000 1.110 87 R CA 1.217 57.319 56.100 0.004 0.000 0.988 87 R CB -0.066 30.237 30.300 0.005 0.000 0.871 87 R HN 0.702 nan 8.270 nan 0.000 0.458 88 N N 1.078 119.784 118.700 0.011 0.000 2.223 88 N HA -0.184 4.556 4.740 0.000 0.000 0.185 88 N C 1.525 177.044 175.510 0.015 0.000 1.016 88 N CA 1.365 54.424 53.050 0.015 0.000 0.863 88 N CB -0.237 38.262 38.487 0.020 0.000 0.983 88 N HN 0.285 nan 8.380 nan 0.000 0.429 89 L N -0.114 121.117 121.223 0.012 0.000 2.408 89 L HA 0.216 4.556 4.340 0.000 0.000 0.215 89 L C 2.365 179.238 176.870 0.005 0.000 1.081 89 L CA 0.022 54.869 54.840 0.011 0.000 0.840 89 L CB -0.084 41.981 42.059 0.010 0.000 1.002 89 L HN 0.012 nan 8.230 nan 0.000 0.468 90 L N -0.132 121.090 121.223 -0.001 0.000 2.093 90 L HA -0.163 4.177 4.340 0.000 0.000 0.208 90 L C 2.802 179.670 176.870 -0.003 0.000 1.085 90 L CA 1.818 56.652 54.840 -0.009 0.000 0.755 90 L CB -0.974 41.078 42.059 -0.011 0.000 0.904 90 L HN 0.425 nan 8.230 nan 0.000 0.435 91 T N -3.612 110.945 114.554 0.005 0.000 2.788 91 T HA -0.195 4.156 4.350 0.000 0.000 0.268 91 T C 1.870 176.579 174.700 0.015 0.000 1.044 91 T CA 0.741 62.846 62.100 0.009 0.000 1.139 91 T CB -0.226 68.648 68.868 0.010 0.000 0.867 91 T HN 0.204 nan 8.240 nan 0.000 0.454 92 Q N 1.530 121.341 119.800 0.018 0.000 2.124 92 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 92 Q C 2.465 178.487 176.000 0.038 0.000 0.977 92 Q CA 1.348 57.167 55.803 0.026 0.000 0.850 92 Q CB -0.528 28.226 28.738 0.027 0.000 0.901 92 Q HN 0.900 nan 8.270 nan 0.000 0.429 93 I N -3.628 116.960 120.570 0.031 0.000 3.735 93 I HA 0.320 4.490 4.170 0.000 0.000 0.310 93 I C 0.765 176.907 176.117 0.042 0.000 1.270 93 I CA 0.586 61.917 61.300 0.053 0.000 1.207 93 I CB -0.408 37.579 38.000 -0.021 0.000 1.013 93 I HN 0.141 nan 8.210 nan 0.000 0.452 94 G N 1.635 110.451 108.800 0.026 0.000 2.225 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 94 G C 0.172 175.074 174.900 0.005 0.000 1.060 94 G CA 0.128 45.241 45.100 0.022 0.000 0.833 94 G HN 0.615 nan 8.290 nan 0.000 0.498 95 C N 1.736 121.029 119.300 -0.012 0.000 2.527 95 C HA 0.822 5.282 4.460 0.000 0.000 0.396 95 C C 1.182 176.168 174.990 -0.007 0.000 1.289 95 C CA 0.701 59.706 59.018 -0.021 0.000 2.047 95 C CB -0.246 27.472 27.740 -0.035 0.000 2.568 95 C HN 1.082 nan 8.230 nan 0.000 0.573 96 T N 4.649 119.201 114.554 -0.003 0.000 2.916 96 T HA 0.609 4.959 4.350 0.000 0.000 0.292 96 T C -0.793 173.915 174.700 0.014 0.000 1.055 96 T CA -0.807 61.296 62.100 0.005 0.000 1.009 96 T CB 1.012 69.882 68.868 0.003 0.000 1.118 96 T HN 0.616 nan 8.240 nan 0.000 0.497 97 L N 2.070 123.312 121.223 0.032 0.000 2.307 97 L HA 0.540 4.880 4.340 0.000 0.000 0.282 97 L C 0.172 177.093 176.870 0.085 0.000 1.051 97 L CA -0.821 54.057 54.840 0.064 0.000 0.804 97 L CB 0.929 43.045 42.059 0.094 0.000 1.197 97 L HN 0.700 nan 8.230 nan 0.000 0.431 98 N N 3.626 122.395 118.700 0.114 0.000 2.310 98 N HA 0.655 5.395 4.740 0.000 0.000 0.292 98 N C -1.275 174.356 175.510 0.202 0.000 1.049 98 N CA -0.345 52.753 53.050 0.081 0.000 0.849 98 N CB 2.787 41.294 38.487 0.034 0.000 1.532 98 N HN 0.400 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.020 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 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574