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 3d3t_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLNTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.850 120.665 119.800 0.025 0.000 2.260 2 Q HA 0.800 5.149 4.340 0.015 0.000 0.242 2 Q C 0.104 176.126 176.000 0.037 0.000 0.932 2 Q CA -0.398 55.424 55.803 0.032 0.000 0.891 2 Q CB 1.536 30.296 28.738 0.037 0.000 1.222 2 Q HN 0.800 nan 8.270 nan 0.000 0.453 3 I N -1.313 119.281 120.570 0.040 0.000 2.644 3 I HA 0.668 4.847 4.170 0.015 0.000 0.291 3 I C 0.058 176.209 176.117 0.057 0.000 1.180 3 I CA -0.496 60.833 61.300 0.048 0.000 1.040 3 I CB 2.541 40.562 38.000 0.035 0.000 1.255 3 I HN 0.734 nan 8.210 nan 0.000 0.422 4 T N 3.305 117.919 114.554 0.100 0.000 2.788 4 T HA 0.438 4.797 4.350 0.015 0.000 0.287 4 T C 0.402 175.137 174.700 0.058 0.000 1.007 4 T CA -0.510 61.667 62.100 0.128 0.000 1.005 4 T CB 1.233 70.315 68.868 0.356 0.000 1.012 4 T HN 0.660 nan 8.240 nan 0.000 0.530 5 L N 0.448 121.626 121.223 -0.075 0.000 3.062 5 L HA 0.281 4.630 4.340 0.015 0.000 0.255 5 L C 1.268 178.022 176.870 -0.193 0.000 1.274 5 L CA -0.560 54.193 54.840 -0.145 0.000 1.047 5 L CB -0.096 41.833 42.059 -0.217 0.000 1.402 5 L HN 0.717 nan 8.230 nan 0.000 0.550 6 W N 1.252 122.547 121.300 -0.008 0.000 2.584 6 W HA 0.068 4.738 4.660 0.016 0.000 0.264 6 W C 1.054 177.568 176.519 -0.009 0.000 1.264 6 W CA 0.747 58.087 57.345 -0.008 0.000 1.306 6 W CB 0.224 29.681 29.460 -0.005 0.000 1.110 6 W HN 0.327 nan 8.180 nan 0.000 0.606 7 Q N 0.439 120.343 119.800 0.173 0.000 2.413 7 Q HA 0.507 4.856 4.340 0.015 0.000 0.276 7 Q C -0.138 175.887 176.000 0.042 0.000 1.099 7 Q CA -0.914 54.946 55.803 0.094 0.000 0.814 7 Q CB 0.872 29.663 28.738 0.087 0.000 1.379 7 Q HN 0.157 nan 8.270 nan 0.000 0.436 8 R N 2.348 122.861 120.500 0.022 0.000 2.494 8 R HA 0.080 4.430 4.340 0.015 0.000 0.291 8 R C -1.855 174.448 176.300 0.005 0.000 0.953 8 R CA -0.637 55.465 56.100 0.003 0.000 1.098 8 R CB 0.203 30.502 30.300 -0.001 0.000 0.911 8 R HN 0.535 nan 8.270 nan 0.000 0.407 9 P HA 0.028 nan 4.420 nan 0.000 0.241 9 P C -0.600 176.698 177.300 -0.003 0.000 1.760 9 P CA 0.269 63.367 63.100 -0.002 0.000 1.081 9 P CB 0.116 31.808 31.700 -0.012 0.000 1.975 10 L N 2.721 123.945 121.223 0.001 0.000 2.326 10 L HA 0.395 4.744 4.340 0.015 0.000 0.278 10 L C 0.891 177.760 176.870 -0.000 0.000 1.092 10 L CA -0.698 54.141 54.840 -0.002 0.000 0.810 10 L CB 1.457 43.515 42.059 -0.001 0.000 1.153 10 L HN 0.108 nan 8.230 nan 0.000 0.439 11 V N -0.420 119.491 119.914 -0.004 0.000 3.074 11 V HA 0.571 4.701 4.120 0.015 0.000 0.314 11 V C -0.138 175.953 176.094 -0.006 0.000 1.117 11 V CA -0.643 61.655 62.300 -0.003 0.000 1.014 11 V CB 1.911 33.732 31.823 -0.003 0.000 1.057 11 V HN 0.623 nan 8.190 nan 0.000 0.438 12 T N 3.980 118.532 114.554 -0.005 0.000 2.743 12 T HA 0.660 5.019 4.350 0.015 0.000 0.293 12 T C -0.118 174.577 174.700 -0.009 0.000 0.945 12 T CA 0.024 62.120 62.100 -0.007 0.000 1.030 12 T CB 0.125 68.989 68.868 -0.005 0.000 0.912 12 T HN 0.839 nan 8.240 nan 0.000 0.483 13 I N 0.819 121.382 120.570 -0.012 0.000 2.493 13 I HA 0.678 4.857 4.170 0.015 0.000 0.298 13 I C -0.321 175.786 176.117 -0.017 0.000 0.998 13 I CA -1.118 60.174 61.300 -0.014 0.000 1.137 13 I CB 1.715 39.705 38.000 -0.018 0.000 1.310 13 I HN 0.325 nan 8.210 nan 0.000 0.445 14 K N 7.018 127.409 120.400 -0.016 0.000 2.293 14 K HA 0.619 4.949 4.320 0.015 0.000 0.267 14 K C -1.599 174.987 176.600 -0.023 0.000 1.010 14 K CA -0.641 55.635 56.287 -0.019 0.000 0.875 14 K CB 1.580 34.071 32.500 -0.014 0.000 1.106 14 K HN 0.885 nan 8.250 nan 0.000 0.450 15 I N 3.720 124.271 120.570 -0.031 0.000 2.497 15 I HA 0.317 4.497 4.170 0.015 0.000 0.284 15 I C 0.078 176.165 176.117 -0.051 0.000 1.060 15 I CA 0.029 61.304 61.300 -0.042 0.000 1.071 15 I CB 1.256 39.226 38.000 -0.050 0.000 1.216 15 I HN 0.937 nan 8.210 nan 0.000 0.442 16 G N 4.954 113.727 108.800 -0.046 0.000 2.314 16 G HA2 -0.153 3.816 3.960 0.015 0.000 0.292 16 G HA3 -0.153 3.816 3.960 0.015 0.000 0.292 16 G C 1.008 175.886 174.900 -0.037 0.000 1.059 16 G CA 0.380 45.451 45.100 -0.047 0.000 0.982 16 G HN 1.938 nan 8.290 nan 0.000 0.505 17 G N -1.810 106.974 108.800 -0.027 0.000 2.189 17 G HA2 -0.288 3.681 3.960 0.015 0.000 0.267 17 G HA3 -0.288 3.681 3.960 0.015 0.000 0.267 17 G C 0.354 175.240 174.900 -0.023 0.000 0.975 17 G CA 1.359 46.446 45.100 -0.022 0.000 0.644 17 G HN 1.283 nan 8.290 nan 0.000 0.537 18 Q N -0.441 119.341 119.800 -0.030 0.000 2.256 18 Q HA 0.692 5.042 4.340 0.015 0.000 0.257 18 Q C -0.536 175.448 176.000 -0.027 0.000 0.936 18 Q CA -0.972 54.813 55.803 -0.030 0.000 0.903 18 Q CB 1.802 30.517 28.738 -0.038 0.000 1.263 18 Q HN 0.125 nan 8.270 nan 0.000 0.440 19 L N 3.048 124.258 121.223 -0.022 0.000 2.275 19 L HA 0.485 4.834 4.340 0.015 0.000 0.288 19 L C -0.099 176.759 176.870 -0.020 0.000 1.046 19 L CA 0.115 54.944 54.840 -0.019 0.000 0.805 19 L CB 0.635 42.685 42.059 -0.015 0.000 1.193 19 L HN 0.521 nan 8.230 nan 0.000 0.426 20 R N 1.982 122.469 120.500 -0.021 0.000 2.817 20 R HA 0.549 4.899 4.340 0.015 0.000 0.268 20 R C -0.904 175.386 176.300 -0.017 0.000 1.027 20 R CA -0.887 55.200 56.100 -0.021 0.000 0.928 20 R CB 1.840 32.123 30.300 -0.027 0.000 1.228 20 R HN 0.524 nan 8.270 nan 0.000 0.469 21 E N 0.172 120.362 120.200 -0.016 0.000 2.195 21 E HA 0.722 5.081 4.350 0.015 0.000 0.271 21 E C -1.035 175.556 176.600 -0.016 0.000 0.923 21 E CA -0.739 55.652 56.400 -0.014 0.000 0.790 21 E CB 2.251 31.944 29.700 -0.011 0.000 1.155 21 E HN 0.605 nan 8.360 nan 0.000 0.402 22 A N 2.226 125.037 122.820 -0.015 0.000 2.572 22 A HA 0.531 4.860 4.320 0.015 0.000 0.295 22 A C -1.749 175.826 177.584 -0.015 0.000 1.072 22 A CA -0.707 51.320 52.037 -0.017 0.000 0.691 22 A CB 1.138 20.127 19.000 -0.019 0.000 1.291 22 A HN 0.472 nan 8.150 nan 0.000 0.404 23 L N 1.562 122.774 121.223 -0.017 0.000 2.276 23 L HA 0.465 4.815 4.340 0.015 0.000 0.286 23 L C -0.457 176.402 176.870 -0.019 0.000 1.061 23 L CA -0.214 54.615 54.840 -0.018 0.000 0.807 23 L CB 0.602 42.649 42.059 -0.021 0.000 1.177 23 L HN 0.594 nan 8.230 nan 0.000 0.429 24 L N 5.721 126.933 121.223 -0.017 0.000 2.485 24 L HA 0.179 4.528 4.340 0.015 0.000 0.279 24 L C 0.153 177.008 176.870 -0.024 0.000 1.124 24 L CA 0.116 54.946 54.840 -0.018 0.000 0.888 24 L CB -0.262 41.789 42.059 -0.013 0.000 1.217 24 L HN 0.628 nan 8.230 nan 0.000 0.464 25 N N 2.053 120.737 118.700 -0.026 0.000 2.696 25 N HA 0.080 4.829 4.740 0.015 0.000 0.246 25 N C 0.968 176.458 175.510 -0.033 0.000 1.057 25 N CA -0.216 52.814 53.050 -0.032 0.000 0.867 25 N CB 1.375 39.842 38.487 -0.032 0.000 1.141 25 N HN 0.591 nan 8.380 nan 0.000 0.517 26 T N -1.172 113.359 114.554 -0.037 0.000 3.007 26 T HA -0.018 4.341 4.350 0.015 0.000 0.270 26 T C 1.493 176.169 174.700 -0.040 0.000 1.107 26 T CA 0.865 62.943 62.100 -0.036 0.000 1.118 26 T CB -0.106 68.737 68.868 -0.042 0.000 0.889 26 T HN 0.341 nan 8.240 nan 0.000 0.506 27 G N 0.526 109.299 108.800 -0.045 0.000 3.262 27 G HA2 0.544 4.514 3.960 0.015 0.000 0.228 27 G HA3 0.544 4.514 3.960 0.015 0.000 0.228 27 G C 0.199 175.073 174.900 -0.044 0.000 1.197 27 G CA -0.029 45.043 45.100 -0.047 0.000 0.819 27 G HN 0.849 nan 8.290 nan 0.000 0.531 28 A N -0.187 122.610 122.820 -0.038 0.000 2.374 28 A HA 0.583 4.912 4.320 0.015 0.000 0.305 28 A C 0.305 177.871 177.584 -0.029 0.000 1.053 28 A CA -0.536 51.479 52.037 -0.038 0.000 0.726 28 A CB 1.362 20.340 19.000 -0.037 0.000 1.229 28 A HN 0.000 nan 8.150 nan 0.000 0.431 29 D N 0.647 121.030 120.400 -0.029 0.000 2.149 29 D HA -0.000 4.649 4.640 0.015 0.000 0.201 29 D C -0.000 176.292 176.300 -0.013 0.000 0.972 29 D CA 1.541 55.530 54.000 -0.019 0.000 0.835 29 D CB 0.281 41.069 40.800 -0.019 0.000 0.966 29 D HN 0.655 nan 8.370 nan 0.000 0.476 30 D N -0.572 119.819 120.400 -0.016 0.000 2.467 30 D HA 0.278 4.927 4.640 0.015 0.000 0.245 30 D C -0.374 175.920 176.300 -0.011 0.000 1.038 30 D CA -0.365 53.630 54.000 -0.008 0.000 1.038 30 D CB 1.381 42.178 40.800 -0.006 0.000 1.278 30 D HN -0.260 nan 8.370 nan 0.000 0.564 31 T N 0.517 115.068 114.554 -0.004 0.000 2.749 31 T HA 0.468 4.827 4.350 0.015 0.000 0.287 31 T C -0.123 174.572 174.700 -0.008 0.000 0.970 31 T CA -0.550 61.546 62.100 -0.007 0.000 0.980 31 T CB 0.848 69.714 68.868 -0.003 0.000 0.924 31 T HN 0.082 nan 8.240 nan 0.000 0.456 32 V N 5.159 125.063 119.914 -0.017 0.000 2.531 32 V HA 0.596 4.725 4.120 0.015 0.000 0.301 32 V C -0.480 175.598 176.094 -0.027 0.000 1.034 32 V CA -0.919 61.369 62.300 -0.021 0.000 0.865 32 V CB 1.506 33.313 31.823 -0.027 0.000 0.995 32 V HN 0.733 nan 8.190 nan 0.000 0.424 33 L N 3.616 124.819 121.223 -0.032 0.000 2.381 33 L HA 0.587 4.937 4.340 0.015 0.000 0.268 33 L C 0.922 177.764 176.870 -0.046 0.000 0.997 33 L CA -0.473 54.343 54.840 -0.041 0.000 0.818 33 L CB 2.533 44.563 42.059 -0.049 0.000 1.310 33 L HN 0.873 nan 8.230 nan 0.000 0.416 34 E N 0.047 120.221 120.200 -0.043 0.000 2.134 34 E HA -0.043 4.316 4.350 0.015 0.000 0.194 34 E C 0.082 176.655 176.600 -0.045 0.000 0.937 34 E CA 0.161 56.536 56.400 -0.043 0.000 0.874 34 E CB 0.031 29.711 29.700 -0.033 0.000 0.853 34 E HN 0.702 nan 8.360 nan 0.000 0.471 35 D N 1.418 121.794 120.400 -0.041 0.000 2.494 35 D HA 0.158 4.807 4.640 0.015 0.000 0.249 35 D C 0.118 176.390 176.300 -0.047 0.000 1.223 35 D CA 0.103 54.080 54.000 -0.038 0.000 0.865 35 D CB -0.312 40.469 40.800 -0.030 0.000 0.974 35 D HN 0.238 nan 8.370 nan 0.000 0.491 36 I N -0.822 119.711 120.570 -0.062 0.000 2.846 36 I HA 0.465 4.644 4.170 0.015 0.000 0.307 36 I C 0.043 176.101 176.117 -0.099 0.000 1.053 36 I CA -0.920 60.332 61.300 -0.080 0.000 1.050 36 I CB 2.127 40.070 38.000 -0.094 0.000 1.239 36 I HN 0.063 nan 8.210 nan 0.000 0.439 37 N N 5.962 124.598 118.700 -0.106 0.000 2.576 37 N HA 0.679 5.429 4.740 0.015 0.000 0.269 37 N C -1.154 174.263 175.510 -0.156 0.000 1.058 37 N CA -0.502 52.483 53.050 -0.108 0.000 0.860 37 N CB 0.946 39.400 38.487 -0.057 0.000 1.249 37 N HN 0.458 nan 8.380 nan 0.000 0.525 38 L N 1.563 122.614 121.223 -0.287 0.000 2.343 38 L HA 0.718 5.067 4.340 0.015 0.000 0.275 38 L C -1.708 175.046 176.870 -0.194 0.000 1.056 38 L CA -1.664 52.943 54.840 -0.389 0.000 0.804 38 L CB 1.856 43.388 42.059 -0.879 0.000 1.203 38 L HN 0.479 nan 8.230 nan 0.000 0.440 39 P HA 0.605 nan 4.420 nan 0.000 0.283 39 P C -0.137 177.325 177.300 0.271 0.000 1.271 39 P CA -0.084 63.081 63.100 0.109 0.000 0.841 39 P CB 1.604 33.340 31.700 0.061 0.000 1.122 40 G N -1.458 107.511 108.800 0.281 0.000 2.660 40 G HA2 0.284 4.253 3.960 0.015 0.000 0.247 40 G HA3 0.284 4.253 3.960 0.015 0.000 0.247 40 G C -0.327 174.757 174.900 0.308 0.000 1.328 40 G CA -0.235 45.022 45.100 0.261 0.000 0.884 40 G HN 0.724 nan 8.290 nan 0.000 0.531 41 K N -0.240 120.245 120.400 0.142 0.000 2.258 41 K HA 0.674 5.004 4.320 0.015 0.000 0.264 41 K C 0.375 176.947 176.600 -0.047 0.000 1.007 41 K CA 0.886 57.150 56.287 -0.037 0.000 0.941 41 K CB 0.459 32.913 32.500 -0.077 0.000 0.966 41 K HN 1.961 nan 8.250 nan 0.000 0.480 42 W N -2.529 118.608 121.300 -0.272 0.000 3.146 42 W HA 0.667 5.336 4.660 0.015 0.000 0.319 42 W C -0.580 175.798 176.519 -0.234 0.000 1.258 42 W CA -0.824 56.266 57.345 -0.425 0.000 1.189 42 W CB 0.422 29.335 29.460 -0.913 0.000 1.412 42 W HN 0.840 nan 8.180 nan 0.000 0.567 43 K N 1.871 122.335 120.400 0.108 0.000 2.221 43 K HA 0.719 5.048 4.320 0.015 0.000 0.258 43 K C -2.974 173.791 176.600 0.274 0.000 0.944 43 K CA -1.633 54.697 56.287 0.071 0.000 0.823 43 K CB 0.873 33.384 32.500 0.018 0.000 1.113 43 K HN 0.253 nan 8.250 nan 0.000 0.431 44 P HA 0.417 nan 4.420 nan 0.000 0.271 44 P C -0.434 176.952 177.300 0.144 0.000 1.218 44 P CA -0.119 63.150 63.100 0.283 0.000 0.780 44 P CB 0.969 32.815 31.700 0.242 0.000 0.901 45 K N -0.615 119.853 120.400 0.114 0.000 2.532 45 K HA 0.825 5.154 4.320 0.015 0.000 0.265 45 K C -0.771 175.881 176.600 0.086 0.000 0.948 45 K CA -0.396 55.942 56.287 0.086 0.000 0.842 45 K CB 1.306 33.848 32.500 0.070 0.000 1.392 45 K HN 0.523 nan 8.250 nan 0.000 0.436 46 M N 2.277 121.940 119.600 0.105 0.000 2.205 46 M HA 0.842 5.332 4.480 0.015 0.000 0.344 46 M C 0.107 176.496 176.300 0.149 0.000 1.085 46 M CA -1.078 54.314 55.300 0.153 0.000 1.001 46 M CB -0.140 32.583 32.600 0.204 0.000 1.626 46 M HN 1.248 nan 8.290 nan 0.000 0.442 47 I N 0.653 121.271 120.570 0.080 0.000 2.846 47 I HA 1.056 5.235 4.170 0.015 0.000 0.307 47 I C 0.066 176.009 176.117 -0.290 0.000 1.053 47 I CA -1.006 60.258 61.300 -0.060 0.000 1.050 47 I CB 2.477 40.440 38.000 -0.062 0.000 1.239 47 I HN 0.775 nan 8.210 nan 0.000 0.439 48 G N 1.539 109.999 108.800 -0.566 0.000 2.569 48 G HA2 0.790 4.759 3.960 0.015 0.000 0.300 48 G HA3 0.790 4.759 3.960 0.015 0.000 0.300 48 G C -0.929 173.695 174.900 -0.460 0.000 1.269 48 G CA -0.540 44.010 45.100 -0.917 0.000 0.959 48 G HN 1.099 nan 8.290 nan 0.000 0.478 49 G N -0.981 107.610 108.800 -0.348 0.000 2.947 49 G HA2 0.422 4.391 3.960 0.015 0.000 0.293 49 G HA3 0.422 4.391 3.960 0.015 0.000 0.293 49 G C 0.731 175.552 174.900 -0.132 0.000 1.243 49 G CA -0.377 44.609 45.100 -0.190 0.000 0.802 49 G HN 0.618 nan 8.290 nan 0.000 0.560 50 I N 0.386 120.908 120.570 -0.081 0.000 2.264 50 I HA -0.028 4.152 4.170 0.015 0.000 0.248 50 I C 2.182 178.282 176.117 -0.028 0.000 1.111 50 I CA 1.853 63.123 61.300 -0.049 0.000 1.382 50 I CB 0.155 38.131 38.000 -0.039 0.000 1.060 50 I HN 0.468 nan 8.210 nan 0.000 0.418 51 G N -0.466 108.317 108.800 -0.028 0.000 3.523 51 G HA2 0.492 4.462 3.960 0.015 0.000 0.270 51 G HA3 0.492 4.462 3.960 0.015 0.000 0.270 51 G C 0.467 175.380 174.900 0.021 0.000 1.134 51 G CA 0.357 45.456 45.100 -0.002 0.000 0.825 51 G HN 0.682 nan 8.290 nan 0.000 0.534 52 G N -0.210 108.598 108.800 0.013 0.000 2.460 52 G HA2 -0.015 3.954 3.960 0.015 0.000 0.207 52 G HA3 -0.015 3.954 3.960 0.015 0.000 0.207 52 G C -0.910 173.985 174.900 -0.009 0.000 1.170 52 G CA -0.834 44.336 45.100 0.117 0.000 1.151 52 G HN 0.339 nan 8.290 nan 0.000 0.575 53 F N 1.135 121.083 119.950 -0.002 0.000 2.540 53 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 53 F C 0.666 176.465 175.800 -0.002 0.000 1.104 53 F CA -0.482 57.517 58.000 -0.001 0.000 0.913 53 F CB 1.993 40.994 39.000 0.001 0.000 1.170 53 F HN 0.654 nan 8.300 nan 0.000 0.450 54 I N -0.679 119.966 120.570 0.126 0.000 2.689 54 I HA 0.820 5.000 4.170 0.015 0.000 0.299 54 I C -0.548 175.623 176.117 0.089 0.000 1.059 54 I CA -1.207 60.144 61.300 0.085 0.000 1.055 54 I CB 1.456 39.471 38.000 0.025 0.000 1.243 54 I HN 0.518 nan 8.210 nan 0.000 0.425 55 K N 4.574 125.017 120.400 0.072 0.000 2.276 55 K HA 0.732 5.061 4.320 0.015 0.000 0.283 55 K C -0.424 176.186 176.600 0.016 0.000 1.044 55 K CA -0.034 56.288 56.287 0.059 0.000 0.944 55 K CB 0.917 33.454 32.500 0.060 0.000 1.012 55 K HN 1.005 nan 8.250 nan 0.000 0.472 56 V N -1.326 118.592 119.914 0.005 0.000 3.102 56 V HA 0.729 4.858 4.120 0.015 0.000 0.312 56 V C -0.508 175.526 176.094 -0.100 0.000 1.135 56 V CA -1.539 60.730 62.300 -0.050 0.000 1.022 56 V CB 2.001 33.806 31.823 -0.029 0.000 1.056 56 V HN 0.802 nan 8.190 nan 0.000 0.436 57 R N 1.632 121.984 120.500 -0.245 0.000 2.216 57 R HA 0.414 4.764 4.340 0.015 0.000 0.332 57 R C -0.216 175.999 176.300 -0.142 0.000 1.056 57 R CA -0.190 55.646 56.100 -0.440 0.000 0.901 57 R CB 0.994 30.637 30.300 -1.094 0.000 1.039 57 R HN 0.857 nan 8.270 nan 0.000 0.456 58 Q N 3.729 123.519 119.800 -0.017 0.000 2.361 58 Q HA 0.123 4.472 4.340 0.015 0.000 0.250 58 Q C -1.262 174.724 176.000 -0.022 0.000 1.023 58 Q CA -0.331 55.494 55.803 0.037 0.000 0.915 58 Q CB 0.487 29.266 28.738 0.067 0.000 1.238 58 Q HN 0.509 nan 8.270 nan 0.000 0.451 59 Y N 2.602 122.953 120.300 0.085 0.000 2.320 59 Y HA 0.248 4.806 4.550 0.014 0.000 0.334 59 Y C 0.237 176.176 175.900 0.065 0.000 1.055 59 Y CA -0.512 57.645 58.100 0.097 0.000 1.143 59 Y CB 1.128 39.621 38.460 0.055 0.000 1.193 59 Y HN 0.570 nan 8.280 nan 0.000 0.477 60 D N 1.464 121.976 120.400 0.187 0.000 2.332 60 D HA 0.286 4.936 4.640 0.015 0.000 0.252 60 D C 0.151 176.520 176.300 0.114 0.000 1.050 60 D CA 0.218 54.290 54.000 0.120 0.000 0.970 60 D CB 1.091 41.938 40.800 0.079 0.000 1.141 60 D HN 0.700 nan 8.370 nan 0.000 0.485 61 Q N 0.423 120.269 119.800 0.076 0.000 2.431 61 Q HA -0.178 4.172 4.340 0.015 0.000 0.344 61 Q C -0.400 175.635 176.000 0.059 0.000 1.384 61 Q CA 0.819 56.657 55.803 0.058 0.000 0.984 61 Q CB -2.237 26.532 28.738 0.050 0.000 1.204 61 Q HN 0.338 nan 8.270 nan 0.000 0.392 62 I N -0.177 120.426 120.570 0.056 0.000 2.428 62 I HA 0.664 4.843 4.170 0.015 0.000 0.296 62 I C 0.554 176.680 176.117 0.015 0.000 0.985 62 I CA -1.768 59.552 61.300 0.033 0.000 1.260 62 I CB 1.583 39.596 38.000 0.021 0.000 1.389 62 I HN 0.633 nan 8.210 nan 0.000 0.484 63 L N 7.519 128.745 121.223 0.004 0.000 2.265 63 L HA 0.501 4.850 4.340 0.015 0.000 0.288 63 L C -0.490 176.374 176.870 -0.010 0.000 1.058 63 L CA 0.357 55.197 54.840 -0.000 0.000 0.809 63 L CB 0.234 42.293 42.059 0.000 0.000 1.179 63 L HN 0.353 nan 8.230 nan 0.000 0.429 64 I N 4.176 124.742 120.570 -0.007 0.000 2.603 64 I HA 0.383 4.562 4.170 0.015 0.000 0.300 64 I C -0.436 175.676 176.117 -0.008 0.000 1.017 64 I CA -0.708 60.585 61.300 -0.012 0.000 1.098 64 I CB 2.091 40.084 38.000 -0.012 0.000 1.279 64 I HN 0.606 nan 8.210 nan 0.000 0.437 65 E N 5.506 125.700 120.200 -0.010 0.000 2.141 65 E HA 0.574 4.934 4.350 0.015 0.000 0.259 65 E C -0.972 175.623 176.600 -0.007 0.000 0.883 65 E CA -0.348 56.048 56.400 -0.007 0.000 0.744 65 E CB 1.411 31.107 29.700 -0.007 0.000 1.150 65 E HN 0.574 nan 8.360 nan 0.000 0.420 66 I N 3.041 123.608 120.570 -0.005 0.000 2.390 66 I HA 0.304 4.483 4.170 0.015 0.000 0.283 66 I C 0.775 176.890 176.117 -0.003 0.000 1.016 66 I CA -0.731 60.566 61.300 -0.005 0.000 1.151 66 I CB 0.489 38.486 38.000 -0.005 0.000 1.293 66 I HN 0.961 nan 8.210 nan 0.000 0.458 67 C N 4.688 123.987 119.300 -0.003 0.000 4.456 67 C HA -0.049 4.421 4.460 0.015 0.000 0.288 67 C C 1.858 176.848 174.990 -0.000 0.000 1.374 67 C CA 0.628 59.645 59.018 -0.001 0.000 1.956 67 C CB -1.820 25.921 27.740 0.001 0.000 1.255 67 C HN 3.131 nan 8.230 nan 0.000 0.788 68 G N -0.754 108.045 108.800 -0.001 0.000 2.155 68 G HA2 0.208 4.177 3.960 0.015 0.000 0.257 68 G HA3 0.208 4.177 3.960 0.015 0.000 0.257 68 G C -0.124 174.776 174.900 -0.000 0.000 0.983 68 G CA 1.443 46.543 45.100 -0.001 0.000 0.676 68 G HN 2.268 nan 8.290 nan 0.000 0.528 69 K N 0.210 120.610 120.400 0.000 0.000 2.221 69 K HA 0.813 5.142 4.320 0.015 0.000 0.258 69 K C 0.140 176.740 176.600 0.000 0.000 0.944 69 K CA -0.329 55.959 56.287 0.001 0.000 0.823 69 K CB 0.913 33.414 32.500 0.002 0.000 1.113 69 K HN 0.509 nan 8.250 nan 0.000 0.431 70 K N 0.477 120.878 120.400 0.001 0.000 2.110 70 K HA 0.774 5.103 4.320 0.015 0.000 0.263 70 K C -0.436 176.165 176.600 0.002 0.000 0.975 70 K CA -0.590 55.698 56.287 0.001 0.000 0.895 70 K CB 2.056 34.557 32.500 0.001 0.000 1.060 70 K HN 0.803 nan 8.250 nan 0.000 0.448 71 A N 2.739 125.560 122.820 0.002 0.000 2.556 71 A HA 0.719 5.049 4.320 0.015 0.000 0.294 71 A C -1.141 176.447 177.584 0.006 0.000 1.091 71 A CA -0.807 51.232 52.037 0.004 0.000 0.704 71 A CB 1.046 20.049 19.000 0.004 0.000 1.300 71 A HN 0.649 nan 8.150 nan 0.000 0.406 72 I N 0.442 121.018 120.570 0.010 0.000 2.646 72 I HA 0.762 4.941 4.170 0.015 0.000 0.299 72 I C 0.598 176.726 176.117 0.018 0.000 1.036 72 I CA -0.271 61.037 61.300 0.014 0.000 1.074 72 I CB 2.362 40.372 38.000 0.016 0.000 1.258 72 I HN 1.071 nan 8.210 nan 0.000 0.430 73 G N 2.671 111.486 108.800 0.025 0.000 2.323 73 G HA2 0.143 4.112 3.960 0.015 0.000 0.291 73 G HA3 0.143 4.112 3.960 0.015 0.000 0.291 73 G C -1.280 173.646 174.900 0.043 0.000 1.278 73 G CA -0.633 44.484 45.100 0.030 0.000 0.860 73 G HN 0.378 nan 8.290 nan 0.000 0.504 74 T N 0.585 115.166 114.554 0.044 0.000 2.814 74 T HA 0.490 4.849 4.350 0.015 0.000 0.297 74 T C 0.049 174.783 174.700 0.056 0.000 0.956 74 T CA 0.063 62.200 62.100 0.062 0.000 1.123 74 T CB 1.120 70.020 68.868 0.054 0.000 0.902 74 T HN 0.599 nan 8.240 nan 0.000 0.528 75 V N 5.538 125.501 119.914 0.082 0.000 2.513 75 V HA 0.470 4.599 4.120 0.015 0.000 0.299 75 V C -0.056 176.099 176.094 0.101 0.000 1.035 75 V CA -0.882 61.454 62.300 0.060 0.000 0.889 75 V CB 1.610 33.444 31.823 0.019 0.000 0.988 75 V HN 0.707 nan 8.190 nan 0.000 0.440 76 L N 4.792 126.049 121.223 0.056 0.000 2.325 76 L HA 0.693 5.042 4.340 0.015 0.000 0.278 76 L C -0.731 176.153 176.870 0.023 0.000 1.023 76 L CA -0.844 54.029 54.840 0.055 0.000 0.811 76 L CB 1.928 44.001 42.059 0.022 0.000 1.249 76 L HN 0.317 nan 8.230 nan 0.000 0.431 77 V N 1.960 121.885 119.914 0.018 0.000 2.376 77 V HA 0.896 5.025 4.120 0.015 0.000 0.287 77 V C 0.297 176.345 176.094 -0.077 0.000 1.015 77 V CA -0.199 62.079 62.300 -0.036 0.000 0.834 77 V CB 1.109 32.912 31.823 -0.034 0.000 1.001 77 V HN 1.011 nan 8.190 nan 0.000 0.428 78 G N 5.577 114.339 108.800 -0.062 0.000 2.428 78 G HA2 0.516 4.485 3.960 0.015 0.000 0.304 78 G HA3 0.516 4.485 3.960 0.015 0.000 0.304 78 G C -3.309 171.566 174.900 -0.041 0.000 1.303 78 G CA -0.668 44.396 45.100 -0.060 0.000 0.825 78 G HN 0.365 nan 8.290 nan 0.000 0.484 79 P HA 0.266 nan 4.420 nan 0.000 0.252 79 P C -0.342 176.945 177.300 -0.022 0.000 1.727 79 P CA 0.248 63.335 63.100 -0.023 0.000 1.134 79 P CB 0.516 32.208 31.700 -0.014 0.000 1.876 80 T N 2.987 117.525 114.554 -0.026 0.000 2.779 80 T HA 0.413 4.773 4.350 0.015 0.000 0.280 80 T C -1.618 173.067 174.700 -0.025 0.000 0.987 80 T CA -2.429 59.654 62.100 -0.027 0.000 0.966 80 T CB 1.019 69.868 68.868 -0.032 0.000 0.933 80 T HN -0.060 nan 8.240 nan 0.000 0.442 81 P HA 0.018 nan 4.420 nan 0.000 0.216 81 P C -0.165 177.123 177.300 -0.020 0.000 1.150 81 P CA 0.612 63.700 63.100 -0.019 0.000 0.843 81 P CB 0.213 31.901 31.700 -0.019 0.000 0.787 82 V N -0.316 119.585 119.914 -0.023 0.000 2.808 82 V HA 0.221 4.350 4.120 0.015 0.000 0.308 82 V C -0.435 175.644 176.094 -0.025 0.000 1.099 82 V CA -1.100 61.186 62.300 -0.022 0.000 0.920 82 V CB 2.064 33.874 31.823 -0.021 0.000 1.014 82 V HN -0.125 nan 8.190 nan 0.000 0.425 83 N N 4.883 123.569 118.700 -0.024 0.000 2.454 83 N HA 0.323 5.072 4.740 0.015 0.000 0.260 83 N C -0.400 175.095 175.510 -0.025 0.000 1.218 83 N CA 0.182 53.216 53.050 -0.026 0.000 0.904 83 N CB 0.837 39.309 38.487 -0.026 0.000 1.065 83 N HN 0.768 nan 8.380 nan 0.000 0.462 84 I N -1.147 119.407 120.570 -0.026 0.000 2.545 84 I HA 0.478 4.657 4.170 0.015 0.000 0.292 84 I C -0.779 175.325 176.117 -0.022 0.000 1.040 84 I CA -0.996 60.289 61.300 -0.025 0.000 1.068 84 I CB 1.750 39.732 38.000 -0.029 0.000 1.251 84 I HN 0.070 nan 8.210 nan 0.000 0.424 85 I N 5.392 125.950 120.570 -0.019 0.000 2.297 85 I HA 0.419 4.598 4.170 0.015 0.000 0.291 85 I C 0.988 177.095 176.117 -0.016 0.000 1.033 85 I CA 0.132 61.423 61.300 -0.016 0.000 1.253 85 I CB 0.436 38.428 38.000 -0.013 0.000 1.396 85 I HN 0.877 nan 8.210 nan 0.000 0.476 86 G N 5.840 114.631 108.800 -0.015 0.000 2.537 86 G HA2 0.349 4.318 3.960 0.015 0.000 0.297 86 G HA3 0.349 4.318 3.960 0.015 0.000 0.297 86 G C 0.865 175.759 174.900 -0.010 0.000 1.310 86 G CA -0.528 44.563 45.100 -0.015 0.000 1.027 86 G HN 0.577 nan 8.290 nan 0.000 0.505 87 R N 0.097 120.590 120.500 -0.010 0.000 2.148 87 R HA -0.108 4.241 4.340 0.015 0.000 0.227 87 R C 2.327 178.627 176.300 -0.001 0.000 1.103 87 R CA 1.260 57.357 56.100 -0.006 0.000 0.983 87 R CB -0.117 30.179 30.300 -0.007 0.000 0.874 87 R HN 0.689 nan 8.270 nan 0.000 0.451 88 N N 0.834 119.534 118.700 0.000 0.000 2.223 88 N HA -0.179 4.570 4.740 0.015 0.000 0.185 88 N C 1.522 177.035 175.510 0.005 0.000 1.016 88 N CA 1.434 54.486 53.050 0.005 0.000 0.863 88 N CB -0.105 38.387 38.487 0.008 0.000 0.983 88 N HN 0.174 nan 8.380 nan 0.000 0.429 89 M N 0.290 119.892 119.600 0.003 0.000 2.287 89 M HA 0.164 4.653 4.480 0.015 0.000 0.266 89 M C 2.324 178.624 176.300 0.001 0.000 1.079 89 M CA 0.419 55.721 55.300 0.002 0.000 1.146 89 M CB -0.649 31.951 32.600 0.000 0.000 1.374 89 M HN 0.078 nan 8.290 nan 0.000 0.435 90 L N 0.398 121.621 121.223 -0.001 0.000 2.083 90 L HA -0.194 4.155 4.340 0.015 0.000 0.209 90 L C 2.635 179.507 176.870 0.003 0.000 1.083 90 L CA 1.815 56.655 54.840 -0.000 0.000 0.752 90 L CB -1.035 41.022 42.059 -0.003 0.000 0.899 90 L HN 0.425 nan 8.230 nan 0.000 0.433 91 T N -3.780 110.777 114.554 0.003 0.000 2.962 91 T HA -0.213 4.146 4.350 0.015 0.000 0.270 91 T C 1.725 176.429 174.700 0.006 0.000 1.088 91 T CA 0.940 63.044 62.100 0.005 0.000 1.127 91 T CB -0.204 68.667 68.868 0.006 0.000 0.883 91 T HN 0.381 nan 8.240 nan 0.000 0.493 92 Q N 0.376 120.180 119.800 0.005 0.000 2.230 92 Q HA 0.219 4.569 4.340 0.015 0.000 0.202 92 Q C 1.927 177.930 176.000 0.005 0.000 0.963 92 Q CA 0.715 56.521 55.803 0.006 0.000 0.866 92 Q CB -0.213 28.529 28.738 0.006 0.000 0.931 92 Q HN 0.539 nan 8.270 nan 0.000 0.452 93 L N -0.354 120.872 121.223 0.004 0.000 2.612 93 L HA 0.159 4.508 4.340 0.015 0.000 0.230 93 L C 0.918 177.792 176.870 0.006 0.000 1.140 93 L CA 0.166 55.009 54.840 0.004 0.000 0.896 93 L CB -0.362 41.699 42.059 0.003 0.000 1.065 93 L HN 0.298 nan 8.230 nan 0.000 0.447 94 G N 0.566 109.370 108.800 0.006 0.000 2.305 94 G HA2 -0.341 3.628 3.960 0.015 0.000 0.287 94 G HA3 -0.341 3.628 3.960 0.015 0.000 0.287 94 G C 0.277 175.183 174.900 0.009 0.000 1.036 94 G CA 0.357 45.462 45.100 0.008 0.000 0.887 94 G HN 0.453 nan 8.290 nan 0.000 0.505 95 C N 1.791 121.096 119.300 0.008 0.000 2.514 95 C HA 0.808 5.278 4.460 0.015 0.000 0.392 95 C C 1.163 176.161 174.990 0.013 0.000 1.294 95 C CA 0.546 59.570 59.018 0.010 0.000 1.957 95 C CB -0.321 27.422 27.740 0.006 0.000 2.541 95 C HN 1.041 nan 8.230 nan 0.000 0.569 96 T N 4.808 119.374 114.554 0.018 0.000 2.916 96 T HA 0.604 4.963 4.350 0.015 0.000 0.292 96 T C -0.753 173.969 174.700 0.037 0.000 1.055 96 T CA -0.810 61.307 62.100 0.028 0.000 1.009 96 T CB 1.107 69.994 68.868 0.031 0.000 1.118 96 T HN 0.661 nan 8.240 nan 0.000 0.497 97 L N 2.103 123.361 121.223 0.057 0.000 2.307 97 L HA 0.530 4.880 4.340 0.015 0.000 0.282 97 L C -0.176 176.788 176.870 0.156 0.000 1.051 97 L CA -0.882 54.009 54.840 0.084 0.000 0.804 97 L CB 1.036 43.140 42.059 0.075 0.000 1.197 97 L HN 0.713 nan 8.230 nan 0.000 0.431 98 N N 4.362 123.168 118.700 0.176 0.000 2.410 98 N HA 0.542 5.291 4.740 0.015 0.000 0.287 98 N C -1.201 174.491 175.510 0.304 0.000 1.044 98 N CA -0.310 52.853 53.050 0.188 0.000 0.881 98 N CB 2.455 40.995 38.487 0.088 0.000 1.405 98 N HN 0.333 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574