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 2i0d_1_B 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 0.718 120.531 119.800 0.023 0.000 2.333 2 Q HA 0.694 5.033 4.340 -0.002 0.000 0.267 2 Q C -1.261 174.753 176.000 0.023 0.000 1.012 2 Q CA -0.712 55.102 55.803 0.018 0.000 0.824 2 Q CB 1.411 30.162 28.738 0.020 0.000 1.290 2 Q HN 0.418 nan 8.270 nan 0.000 0.449 3 I N 3.830 124.408 120.570 0.014 0.000 2.355 3 I HA 0.261 4.430 4.170 -0.002 0.000 0.288 3 I C 0.312 176.431 176.117 0.003 0.000 0.999 3 I CA -0.587 60.724 61.300 0.018 0.000 1.163 3 I CB 1.805 39.811 38.000 0.010 0.000 1.316 3 I HN 0.684 nan 8.210 nan 0.000 0.454 4 T N 3.620 118.186 114.554 0.020 0.000 2.849 4 T HA 0.452 4.801 4.350 -0.002 0.000 0.284 4 T C 0.488 175.155 174.700 -0.056 0.000 1.004 4 T CA -0.589 61.486 62.100 -0.042 0.000 1.021 4 T CB 1.241 70.111 68.868 0.003 0.000 1.013 4 T HN 0.454 nan 8.240 nan 0.000 0.527 5 L N -0.001 121.109 121.223 -0.187 0.000 2.965 5 L HA 0.321 4.660 4.340 -0.002 0.000 0.254 5 L C 1.161 177.976 176.870 -0.092 0.000 1.220 5 L CA -0.566 54.196 54.840 -0.130 0.000 1.023 5 L CB -0.298 41.663 42.059 -0.163 0.000 1.355 5 L HN 0.777 nan 8.230 nan 0.000 0.545 6 W N 1.752 123.046 121.300 -0.009 0.000 2.374 6 W HA -0.119 4.539 4.660 -0.002 0.000 0.288 6 W C 1.402 177.915 176.519 -0.010 0.000 1.218 6 W CA 0.498 57.837 57.345 -0.010 0.000 1.245 6 W CB 0.202 29.659 29.460 -0.006 0.000 1.126 6 W HN 0.135 nan 8.180 nan 0.000 0.545 7 K N -0.190 120.341 120.400 0.219 0.000 2.395 7 K HA 0.542 4.861 4.320 -0.002 0.000 0.245 7 K C -0.370 176.269 176.600 0.066 0.000 1.017 7 K CA -1.023 55.336 56.287 0.120 0.000 0.852 7 K CB 1.001 33.562 32.500 0.100 0.000 1.311 7 K HN -0.264 nan 8.250 nan 0.000 0.452 8 R N 1.264 121.789 120.500 0.043 0.000 2.585 8 R HA 0.055 4.393 4.340 -0.002 0.000 0.275 8 R C -1.865 174.448 176.300 0.021 0.000 1.018 8 R CA -1.134 54.979 56.100 0.022 0.000 1.072 8 R CB -0.026 30.282 30.300 0.015 0.000 0.953 8 R HN 0.475 nan 8.270 nan 0.000 0.419 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.693 176.612 177.300 0.008 0.000 1.791 9 P CA 0.238 63.343 63.100 0.009 0.000 1.020 9 P CB 0.059 31.757 31.700 -0.003 0.000 1.977 10 L N 2.260 123.491 121.223 0.013 0.000 2.326 10 L HA 0.471 4.810 4.340 -0.002 0.000 0.278 10 L C 0.849 177.727 176.870 0.014 0.000 1.092 10 L CA -0.669 54.177 54.840 0.011 0.000 0.810 10 L CB 1.412 43.477 42.059 0.011 0.000 1.153 10 L HN 0.088 nan 8.230 nan 0.000 0.439 11 V N -0.905 119.017 119.914 0.013 0.000 3.159 11 V HA 0.538 4.657 4.120 -0.002 0.000 0.308 11 V C -0.179 175.924 176.094 0.015 0.000 1.190 11 V CA -0.739 61.572 62.300 0.018 0.000 1.037 11 V CB 1.834 33.671 31.823 0.023 0.000 1.060 11 V HN 0.629 nan 8.190 nan 0.000 0.437 12 T N 4.467 119.032 114.554 0.018 0.000 2.851 12 T HA 0.622 4.971 4.350 -0.002 0.000 0.298 12 T C 0.066 174.775 174.700 0.016 0.000 0.977 12 T CA 0.255 62.362 62.100 0.013 0.000 1.126 12 T CB 0.238 69.112 68.868 0.011 0.000 0.916 12 T HN 0.962 nan 8.240 nan 0.000 0.529 13 I N 0.491 121.066 120.570 0.009 0.000 2.797 13 I HA 0.805 4.974 4.170 -0.002 0.000 0.307 13 I C -0.411 175.706 176.117 0.001 0.000 1.033 13 I CA -1.481 59.824 61.300 0.008 0.000 1.071 13 I CB 2.164 40.167 38.000 0.005 0.000 1.255 13 I HN 0.416 nan 8.210 nan 0.000 0.445 14 R N 4.659 125.160 120.500 0.000 0.000 2.561 14 R HA 0.717 5.055 4.340 -0.002 0.000 0.297 14 R C -1.765 174.529 176.300 -0.011 0.000 0.969 14 R CA -0.737 55.359 56.100 -0.007 0.000 0.879 14 R CB 2.060 32.357 30.300 -0.005 0.000 1.178 14 R HN 0.922 nan 8.270 nan 0.000 0.445 15 I N 3.770 124.328 120.570 -0.021 0.000 2.517 15 I HA 0.345 4.514 4.170 -0.002 0.000 0.280 15 I C 0.192 176.288 176.117 -0.035 0.000 1.061 15 I CA -0.003 61.279 61.300 -0.031 0.000 1.091 15 I CB 1.445 39.418 38.000 -0.045 0.000 1.205 15 I HN 0.928 nan 8.210 nan 0.000 0.459 16 G N 5.050 113.834 108.800 -0.027 0.000 2.393 16 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.299 16 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.299 16 G C 0.980 175.867 174.900 -0.022 0.000 0.990 16 G CA 0.518 45.603 45.100 -0.024 0.000 1.118 16 G HN 2.034 nan 8.290 nan 0.000 0.513 17 G N -1.466 107.323 108.800 -0.018 0.000 2.198 17 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.260 17 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.260 17 G C 0.155 175.044 174.900 -0.018 0.000 1.025 17 G CA 0.852 45.943 45.100 -0.015 0.000 0.769 17 G HN 1.099 nan 8.290 nan 0.000 0.507 18 Q N -0.320 119.467 119.800 -0.023 0.000 2.333 18 Q HA 0.544 4.882 4.340 -0.002 0.000 0.268 18 Q C 0.175 176.164 176.000 -0.019 0.000 1.007 18 Q CA -0.483 55.306 55.803 -0.023 0.000 0.810 18 Q CB 1.932 30.650 28.738 -0.033 0.000 1.264 18 Q HN 0.372 nan 8.270 nan 0.000 0.452 19 L N 2.577 123.791 121.223 -0.015 0.000 2.295 19 L HA 0.564 4.903 4.340 -0.002 0.000 0.285 19 L C 0.091 176.954 176.870 -0.012 0.000 1.035 19 L CA -0.366 54.467 54.840 -0.011 0.000 0.806 19 L CB 1.021 43.075 42.059 -0.008 0.000 1.214 19 L HN 0.391 nan 8.230 nan 0.000 0.426 20 K N 2.021 122.415 120.400 -0.010 0.000 2.482 20 K HA 0.469 4.788 4.320 -0.002 0.000 0.257 20 K C -1.099 175.497 176.600 -0.005 0.000 0.969 20 K CA -1.019 55.262 56.287 -0.010 0.000 0.842 20 K CB 2.662 35.153 32.500 -0.015 0.000 1.359 20 K HN 0.375 nan 8.250 nan 0.000 0.441 21 E N 0.831 121.029 120.200 -0.004 0.000 2.266 21 E HA 0.552 4.901 4.350 -0.002 0.000 0.277 21 E C -0.976 175.622 176.600 -0.002 0.000 1.018 21 E CA -0.470 55.930 56.400 -0.001 0.000 0.840 21 E CB 1.912 31.612 29.700 0.001 0.000 1.082 21 E HN 0.660 nan 8.360 nan 0.000 0.395 22 A N 2.995 125.816 122.820 0.000 0.000 2.539 22 A HA 0.546 4.865 4.320 -0.002 0.000 0.296 22 A C -0.951 176.633 177.584 -0.001 0.000 1.073 22 A CA -0.726 51.310 52.037 -0.002 0.000 0.700 22 A CB 0.977 19.976 19.000 -0.003 0.000 1.296 22 A HN 0.520 nan 8.150 nan 0.000 0.405 23 L N 1.998 123.219 121.223 -0.004 0.000 2.313 23 L HA 0.264 4.603 4.340 -0.002 0.000 0.282 23 L C -0.480 176.386 176.870 -0.007 0.000 1.092 23 L CA -0.287 54.550 54.840 -0.005 0.000 0.831 23 L CB 0.732 42.785 42.059 -0.009 0.000 1.159 23 L HN 0.584 nan 8.230 nan 0.000 0.442 24 L N 4.045 125.264 121.223 -0.007 0.000 2.515 24 L HA 0.133 4.471 4.340 -0.002 0.000 0.281 24 L C -0.113 176.748 176.870 -0.014 0.000 1.131 24 L CA 0.147 54.980 54.840 -0.011 0.000 0.905 24 L CB -0.070 41.982 42.059 -0.013 0.000 1.246 24 L HN 0.521 nan 8.230 nan 0.000 0.463 25 D N 1.958 122.350 120.400 -0.015 0.000 2.446 25 D HA 0.103 4.742 4.640 -0.002 0.000 0.251 25 D C 1.223 177.512 176.300 -0.017 0.000 1.137 25 D CA -0.395 53.594 54.000 -0.018 0.000 0.890 25 D CB 1.444 42.234 40.800 -0.017 0.000 1.071 25 D HN 0.552 nan 8.370 nan 0.000 0.528 26 T N -0.247 114.295 114.554 -0.019 0.000 3.035 26 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 26 T C 1.679 176.369 174.700 -0.017 0.000 1.109 26 T CA 0.679 62.770 62.100 -0.015 0.000 1.119 26 T CB 0.046 68.906 68.868 -0.013 0.000 0.900 26 T HN 0.294 nan 8.240 nan 0.000 0.503 27 G N 0.576 109.363 108.800 -0.022 0.000 2.985 27 G HA2 0.501 4.460 3.960 -0.002 0.000 0.209 27 G HA3 0.501 4.460 3.960 -0.002 0.000 0.209 27 G C 0.383 175.268 174.900 -0.025 0.000 1.165 27 G CA 0.009 45.094 45.100 -0.025 0.000 0.776 27 G HN 0.815 nan 8.290 nan 0.000 0.541 28 A N 0.386 123.194 122.820 -0.020 0.000 2.273 28 A HA 0.542 4.861 4.320 -0.002 0.000 0.315 28 A C 0.625 178.203 177.584 -0.011 0.000 1.256 28 A CA -0.520 51.505 52.037 -0.019 0.000 0.851 28 A CB 0.954 19.944 19.000 -0.017 0.000 1.172 28 A HN 0.036 nan 8.150 nan 0.000 0.508 29 D N 1.021 121.416 120.400 -0.009 0.000 2.117 29 D HA -0.051 4.587 4.640 -0.002 0.000 0.198 29 D C -0.089 176.214 176.300 0.005 0.000 0.982 29 D CA 1.616 55.616 54.000 -0.001 0.000 0.828 29 D CB 0.237 41.039 40.800 0.003 0.000 0.967 29 D HN 0.596 nan 8.370 nan 0.000 0.464 30 D N -0.734 119.669 120.400 0.006 0.000 2.374 30 D HA 0.270 4.909 4.640 -0.002 0.000 0.239 30 D C -0.396 175.911 176.300 0.011 0.000 0.991 30 D CA -0.363 53.646 54.000 0.014 0.000 0.960 30 D CB 1.513 42.327 40.800 0.023 0.000 1.284 30 D HN -0.283 nan 8.370 nan 0.000 0.512 31 T N 0.513 115.078 114.554 0.018 0.000 2.817 31 T HA 0.441 4.789 4.350 -0.002 0.000 0.293 31 T C -0.156 174.555 174.700 0.018 0.000 0.964 31 T CA -0.400 61.708 62.100 0.014 0.000 1.085 31 T CB 0.662 69.540 68.868 0.016 0.000 0.921 31 T HN 0.020 nan 8.240 nan 0.000 0.502 32 V N 5.587 125.505 119.914 0.008 0.000 2.483 32 V HA 0.498 4.617 4.120 -0.002 0.000 0.297 32 V C -0.310 175.782 176.094 -0.003 0.000 1.027 32 V CA -0.863 61.441 62.300 0.007 0.000 0.855 32 V CB 1.340 33.163 31.823 0.000 0.000 0.995 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 L N 3.649 124.869 121.223 -0.005 0.000 2.334 33 L HA 0.593 4.931 4.340 -0.002 0.000 0.273 33 L C 0.678 177.533 176.870 -0.025 0.000 1.013 33 L CA -0.761 54.067 54.840 -0.020 0.000 0.816 33 L CB 2.013 44.051 42.059 -0.034 0.000 1.278 33 L HN 0.834 nan 8.230 nan 0.000 0.431 34 E N 0.794 120.978 120.200 -0.028 0.000 2.438 34 E HA -0.062 4.287 4.350 -0.002 0.000 0.261 34 E C -0.392 176.184 176.600 -0.041 0.000 1.103 34 E CA -0.627 55.756 56.400 -0.029 0.000 0.959 34 E CB 0.616 30.300 29.700 -0.027 0.000 0.958 34 E HN 0.429 nan 8.360 nan 0.000 0.447 35 E N 2.037 122.214 120.200 -0.040 0.000 2.652 35 E HA -0.020 4.329 4.350 -0.002 0.000 0.255 35 E C -0.465 176.098 176.600 -0.061 0.000 0.952 35 E CA 0.849 57.218 56.400 -0.051 0.000 0.947 35 E CB 0.099 29.773 29.700 -0.043 0.000 0.912 35 E HN 0.537 nan 8.360 nan 0.000 0.489 36 M N 2.207 121.757 119.600 -0.083 0.000 2.490 36 M HA 0.327 4.806 4.480 -0.002 0.000 0.286 36 M C -1.143 175.086 176.300 -0.119 0.000 1.185 36 M CA -0.638 54.605 55.300 -0.094 0.000 0.912 36 M CB 1.528 34.065 32.600 -0.105 0.000 1.744 36 M HN 0.282 nan 8.290 nan 0.000 0.494 37 N N 2.686 121.330 118.700 -0.093 0.000 3.034 37 N HA 0.389 5.128 4.740 -0.002 0.000 0.265 37 N C -1.347 174.107 175.510 -0.092 0.000 1.166 37 N CA -0.305 52.702 53.050 -0.072 0.000 1.081 37 N CB 0.432 38.901 38.487 -0.030 0.000 1.378 37 N HN 0.612 nan 8.380 nan 0.000 0.520 38 L N 3.251 124.345 121.223 -0.216 0.000 2.397 38 L HA 0.331 4.669 4.340 -0.002 0.000 0.271 38 L C -1.560 175.295 176.870 -0.025 0.000 1.148 38 L CA -1.584 53.090 54.840 -0.278 0.000 0.825 38 L CB 0.416 42.001 42.059 -0.790 0.000 1.117 38 L HN 0.321 nan 8.230 nan 0.000 0.456 39 P HA 0.268 nan 4.420 nan 0.000 0.269 39 P C 0.090 177.538 177.300 0.247 0.000 1.215 39 P CA 0.218 63.393 63.100 0.125 0.000 0.780 39 P CB 1.010 32.752 31.700 0.070 0.000 0.898 40 G N -0.934 108.025 108.800 0.265 0.000 2.566 40 G HA2 0.287 4.246 3.960 -0.002 0.000 0.599 40 G HA3 0.287 4.246 3.960 -0.002 0.000 0.599 40 G C -0.474 174.601 174.900 0.291 0.000 1.292 40 G CA -0.286 44.961 45.100 0.245 0.000 0.922 40 G HN 0.661 nan 8.290 nan 0.000 0.514 41 K N -0.266 120.220 120.400 0.143 0.000 2.258 41 K HA 0.688 5.007 4.320 -0.002 0.000 0.264 41 K C 0.416 176.992 176.600 -0.041 0.000 1.007 41 K CA 0.867 57.145 56.287 -0.016 0.000 0.941 41 K CB 0.496 32.954 32.500 -0.071 0.000 0.966 41 K HN 1.963 nan 8.250 nan 0.000 0.480 42 W N -2.540 118.586 121.300 -0.290 0.000 3.074 42 W HA 0.726 5.385 4.660 -0.001 0.000 0.332 42 W C -0.602 175.762 176.519 -0.258 0.000 1.253 42 W CA -0.601 56.455 57.345 -0.482 0.000 1.180 42 W CB 0.486 29.335 29.460 -1.019 0.000 1.445 42 W HN 0.890 nan 8.180 nan 0.000 0.573 43 K N 1.827 122.280 120.400 0.088 0.000 2.422 43 K HA 0.717 5.036 4.320 -0.002 0.000 0.251 43 K C -3.073 173.688 176.600 0.268 0.000 0.933 43 K CA -1.545 54.761 56.287 0.033 0.000 0.798 43 K CB 1.478 33.964 32.500 -0.022 0.000 1.238 43 K HN 0.342 nan 8.250 nan 0.000 0.428 44 P HA 0.419 nan 4.420 nan 0.000 0.278 44 P C -1.038 176.342 177.300 0.133 0.000 1.238 44 P CA -0.231 63.021 63.100 0.254 0.000 0.794 44 P CB 1.070 32.914 31.700 0.240 0.000 0.955 45 K N 1.922 122.393 120.400 0.118 0.000 2.556 45 K HA 0.584 4.902 4.320 -0.002 0.000 0.274 45 K C -1.391 175.273 176.600 0.106 0.000 0.966 45 K CA -0.780 55.565 56.287 0.096 0.000 0.865 45 K CB 1.811 34.367 32.500 0.092 0.000 1.444 45 K HN 0.387 nan 8.250 nan 0.000 0.433 46 M N 4.598 124.275 119.600 0.129 0.000 2.253 46 M HA 0.456 4.935 4.480 -0.002 0.000 0.314 46 M C -0.642 175.840 176.300 0.304 0.000 1.019 46 M CA -0.889 54.534 55.300 0.206 0.000 0.932 46 M CB 1.631 34.337 32.600 0.176 0.000 1.606 46 M HN 0.511 nan 8.290 nan 0.000 0.430 47 I N -0.373 120.341 120.570 0.240 0.000 2.569 47 I HA 0.995 5.163 4.170 -0.002 0.000 0.296 47 I C -0.156 175.794 176.117 -0.278 0.000 1.028 47 I CA -0.772 60.567 61.300 0.066 0.000 1.082 47 I CB 1.998 40.001 38.000 0.004 0.000 1.264 47 I HN 0.655 nan 8.210 nan 0.000 0.429 48 G N 2.487 110.830 108.800 -0.763 0.000 2.420 48 G HA2 0.771 4.730 3.960 -0.002 0.000 0.331 48 G HA3 0.771 4.730 3.960 -0.002 0.000 0.331 48 G C -0.587 173.966 174.900 -0.577 0.000 1.168 48 G CA -0.545 43.731 45.100 -1.375 0.000 0.936 48 G HN 1.100 nan 8.290 nan 0.000 0.479 49 G N -0.301 108.244 108.800 -0.425 0.000 2.846 49 G HA2 0.482 4.440 3.960 -0.002 0.000 0.299 49 G HA3 0.482 4.440 3.960 -0.002 0.000 0.299 49 G C -0.594 174.213 174.900 -0.155 0.000 1.242 49 G CA -1.020 43.948 45.100 -0.221 0.000 0.800 49 G HN 0.712 nan 8.290 nan 0.000 0.538 50 I N 1.704 122.218 120.570 -0.094 0.000 2.741 50 I HA 0.252 4.421 4.170 -0.002 0.000 0.288 50 I C 1.589 177.678 176.117 -0.047 0.000 1.192 50 I CA 2.034 63.299 61.300 -0.058 0.000 1.426 50 I CB 0.512 38.487 38.000 -0.042 0.000 1.367 50 I HN 1.159 nan 8.210 nan 0.000 0.563 51 G N 3.643 112.428 108.800 -0.025 0.000 2.217 51 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.246 51 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.246 51 G C 0.550 175.461 174.900 0.018 0.000 0.990 51 G CA -0.166 44.932 45.100 -0.003 0.000 0.627 51 G HN 1.550 nan 8.290 nan 0.000 0.522 52 G N -1.191 107.606 108.800 -0.005 0.000 2.358 52 G HA2 0.363 4.322 3.960 -0.002 0.000 0.198 52 G HA3 0.363 4.322 3.960 -0.002 0.000 0.198 52 G C -0.601 174.275 174.900 -0.041 0.000 1.220 52 G CA -0.081 45.064 45.100 0.075 0.000 1.187 52 G HN 1.127 nan 8.290 nan 0.000 0.544 53 F N 1.056 121.008 119.950 0.004 0.000 2.522 53 F HA 0.798 5.324 4.527 -0.002 0.000 0.324 53 F C 0.850 176.653 175.800 0.005 0.000 1.077 53 F CA -0.444 57.559 58.000 0.006 0.000 0.944 53 F CB 1.891 40.896 39.000 0.007 0.000 1.175 53 F HN 0.639 nan 8.300 nan 0.000 0.468 54 I N -0.448 120.210 120.570 0.147 0.000 2.740 54 I HA 0.572 4.741 4.170 -0.002 0.000 0.303 54 I C -0.928 175.259 176.117 0.118 0.000 1.044 54 I CA -1.108 60.255 61.300 0.105 0.000 1.064 54 I CB 2.005 40.031 38.000 0.044 0.000 1.249 54 I HN 0.450 nan 8.210 nan 0.000 0.433 55 K N 4.234 124.685 120.400 0.085 0.000 2.234 55 K HA 0.618 4.936 4.320 -0.002 0.000 0.282 55 K C -0.700 175.927 176.600 0.045 0.000 1.039 55 K CA -0.584 55.747 56.287 0.073 0.000 0.928 55 K CB 1.221 33.755 32.500 0.057 0.000 1.039 55 K HN 0.684 nan 8.250 nan 0.000 0.470 56 V N 0.878 120.823 119.914 0.051 0.000 3.126 56 V HA 0.643 4.761 4.120 -0.002 0.000 0.314 56 V C -0.942 175.167 176.094 0.025 0.000 1.138 56 V CA -1.220 61.098 62.300 0.029 0.000 1.034 56 V CB 1.848 33.699 31.823 0.046 0.000 1.075 56 V HN 0.759 nan 8.190 nan 0.000 0.442 57 R N 1.503 121.994 120.500 -0.015 0.000 2.343 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.320 57 R C -0.809 175.528 176.300 0.062 0.000 0.956 57 R CA -0.452 55.615 56.100 -0.054 0.000 0.836 57 R CB 1.969 31.981 30.300 -0.480 0.000 1.151 57 R HN 0.907 nan 8.270 nan 0.000 0.450 58 Q N 3.646 123.499 119.800 0.087 0.000 2.322 58 Q HA 0.190 4.528 4.340 -0.002 0.000 0.256 58 Q C -1.385 174.639 176.000 0.040 0.000 0.960 58 Q CA -0.360 55.506 55.803 0.105 0.000 0.934 58 Q CB 0.631 29.424 28.738 0.092 0.000 1.200 58 Q HN 0.487 nan 8.270 nan 0.000 0.435 59 Y N 2.354 122.726 120.300 0.121 0.000 2.360 59 Y HA 0.315 4.865 4.550 -0.001 0.000 0.337 59 Y C -0.112 175.835 175.900 0.078 0.000 1.039 59 Y CA -0.707 57.465 58.100 0.120 0.000 1.109 59 Y CB 1.426 39.941 38.460 0.091 0.000 1.201 59 Y HN 0.587 nan 8.280 nan 0.000 0.458 60 D N 2.448 122.967 120.400 0.199 0.000 2.268 60 D HA 0.164 4.803 4.640 -0.002 0.000 0.249 60 D C -0.368 176.001 176.300 0.115 0.000 1.008 60 D CA -0.280 53.796 54.000 0.126 0.000 0.939 60 D CB 1.197 42.045 40.800 0.080 0.000 1.170 60 D HN 0.477 nan 8.370 nan 0.000 0.468 61 Q N 0.258 120.106 119.800 0.081 0.000 2.452 61 Q HA -0.167 4.172 4.340 -0.002 0.000 0.318 61 Q C -0.573 175.465 176.000 0.063 0.000 1.386 61 Q CA 0.659 56.500 55.803 0.063 0.000 0.872 61 Q CB -1.232 27.539 28.738 0.054 0.000 1.151 61 Q HN 0.412 nan 8.270 nan 0.000 0.417 62 I N 1.575 122.183 120.570 0.063 0.000 2.315 62 I HA 0.281 4.449 4.170 -0.002 0.000 0.291 62 I C -1.910 174.221 176.117 0.023 0.000 1.006 62 I CA -2.411 58.913 61.300 0.039 0.000 1.265 62 I CB 0.950 38.966 38.000 0.027 0.000 1.387 62 I HN -0.115 nan 8.210 nan 0.000 0.475 63 P HA 0.399 nan 4.420 nan 0.000 0.276 63 P C -0.522 176.782 177.300 0.005 0.000 1.235 63 P CA -0.065 63.043 63.100 0.013 0.000 0.772 63 P CB 0.903 32.609 31.700 0.012 0.000 0.871 64 I N 2.559 123.135 120.570 0.010 0.000 2.582 64 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 64 I C -0.111 176.016 176.117 0.018 0.000 1.066 64 I CA -0.977 60.327 61.300 0.008 0.000 1.053 64 I CB 2.412 40.415 38.000 0.006 0.000 1.241 64 I HN 0.150 nan 8.210 nan 0.000 0.421 65 E N 6.249 126.458 120.200 0.016 0.000 2.156 65 E HA 0.555 4.904 4.350 -0.002 0.000 0.279 65 E C -0.898 175.723 176.600 0.035 0.000 0.965 65 E CA -0.186 56.230 56.400 0.026 0.000 0.789 65 E CB 1.714 31.421 29.700 0.012 0.000 1.098 65 E HN 0.363 nan 8.360 nan 0.000 0.397 66 I N 2.457 123.066 120.570 0.065 0.000 2.420 66 I HA 0.182 4.351 4.170 -0.002 0.000 0.282 66 I C -0.368 175.828 176.117 0.131 0.000 1.019 66 I CA -0.769 60.574 61.300 0.073 0.000 1.130 66 I CB 1.072 39.105 38.000 0.056 0.000 1.262 66 I HN 0.587 nan 8.210 nan 0.000 0.454 67 C N 4.922 124.280 119.300 0.096 0.000 4.365 67 C HA -0.160 4.299 4.460 -0.002 0.000 0.299 67 C C 1.679 176.716 174.990 0.079 0.000 1.409 67 C CA 0.591 59.679 59.018 0.116 0.000 2.007 67 C CB -2.508 25.345 27.740 0.188 0.000 1.264 67 C HN 1.310 nan 8.230 nan 0.000 0.777 68 G N -1.404 107.400 108.800 0.006 0.000 2.212 68 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.266 68 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.266 68 G C -0.250 174.538 174.900 -0.186 0.000 0.978 68 G CA 0.817 45.856 45.100 -0.101 0.000 0.632 68 G HN 0.896 nan 8.290 nan 0.000 0.537 69 H N 0.814 119.885 119.070 0.002 0.000 2.548 69 H HA 0.580 5.134 4.556 -0.002 0.000 0.331 69 H C 0.531 175.860 175.328 0.002 0.000 1.093 69 H CA -0.030 56.019 56.048 0.002 0.000 1.367 69 H CB 0.855 30.619 29.762 0.003 0.000 1.455 69 H HN 0.213 nan 8.280 nan 0.000 0.519 70 K N 1.890 122.351 120.400 0.103 0.000 2.234 70 K HA 0.653 4.972 4.320 -0.002 0.000 0.282 70 K C -0.614 176.023 176.600 0.062 0.000 1.039 70 K CA -0.554 55.769 56.287 0.060 0.000 0.928 70 K CB 1.315 33.836 32.500 0.035 0.000 1.039 70 K HN 0.656 nan 8.250 nan 0.000 0.470 71 A N 3.214 126.061 122.820 0.045 0.000 2.527 71 A HA 0.822 5.141 4.320 -0.002 0.000 0.293 71 A C -1.474 176.126 177.584 0.028 0.000 1.117 71 A CA -0.794 51.264 52.037 0.035 0.000 0.723 71 A CB 1.286 20.305 19.000 0.032 0.000 1.313 71 A HN 0.775 nan 8.150 nan 0.000 0.411 72 I N 0.236 120.821 120.570 0.026 0.000 2.667 72 I HA 0.645 4.814 4.170 -0.002 0.000 0.288 72 I C -0.183 175.952 176.117 0.030 0.000 1.267 72 I CA 0.595 61.911 61.300 0.027 0.000 1.055 72 I CB 1.697 39.712 38.000 0.026 0.000 1.294 72 I HN 1.402 nan 8.210 nan 0.000 0.429 73 G N 3.678 112.499 108.800 0.036 0.000 2.364 73 G HA2 0.259 4.218 3.960 -0.002 0.000 0.286 73 G HA3 0.259 4.218 3.960 -0.002 0.000 0.286 73 G C -1.288 173.645 174.900 0.055 0.000 1.241 73 G CA -0.500 44.624 45.100 0.041 0.000 0.887 73 G HN 0.428 nan 8.290 nan 0.000 0.484 74 T N 0.778 115.366 114.554 0.057 0.000 2.851 74 T HA 0.498 4.847 4.350 -0.002 0.000 0.298 74 T C 0.260 175.007 174.700 0.079 0.000 0.977 74 T CA 0.393 62.539 62.100 0.078 0.000 1.126 74 T CB 0.821 69.730 68.868 0.068 0.000 0.916 74 T HN 1.522 nan 8.240 nan 0.000 0.529 75 V N 2.873 122.856 119.914 0.114 0.000 2.588 75 V HA 0.687 4.806 4.120 -0.002 0.000 0.304 75 V C -0.815 175.372 176.094 0.155 0.000 1.042 75 V CA -1.166 61.192 62.300 0.098 0.000 0.877 75 V CB 1.419 33.272 31.823 0.050 0.000 0.996 75 V HN 0.736 nan 8.190 nan 0.000 0.425 76 L N 4.978 126.265 121.223 0.106 0.000 2.282 76 L HA 0.715 5.054 4.340 -0.002 0.000 0.288 76 L C -0.503 176.417 176.870 0.083 0.000 1.033 76 L CA -0.753 54.154 54.840 0.112 0.000 0.807 76 L CB 1.715 43.817 42.059 0.071 0.000 1.209 76 L HN 0.519 nan 8.230 nan 0.000 0.423 77 V N 2.449 122.427 119.914 0.106 0.000 2.448 77 V HA 0.935 5.054 4.120 -0.002 0.000 0.295 77 V C 0.413 176.510 176.094 0.004 0.000 1.025 77 V CA -0.190 62.135 62.300 0.040 0.000 0.859 77 V CB 1.393 33.239 31.823 0.039 0.000 0.988 77 V HN 1.004 nan 8.190 nan 0.000 0.431 78 G N 5.142 113.934 108.800 -0.013 0.000 2.428 78 G HA2 0.458 4.417 3.960 -0.002 0.000 0.304 78 G HA3 0.458 4.417 3.960 -0.002 0.000 0.304 78 G C -3.190 171.700 174.900 -0.018 0.000 1.303 78 G CA -0.568 44.520 45.100 -0.021 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.220 nan 4.420 nan 0.000 0.230 79 P C 0.002 177.297 177.300 -0.008 0.000 1.791 79 P CA 0.290 63.383 63.100 -0.011 0.000 1.020 79 P CB 0.124 31.820 31.700 -0.006 0.000 1.977 80 T N 2.019 116.566 114.554 -0.012 0.000 2.875 80 T HA 0.369 4.718 4.350 -0.002 0.000 0.284 80 T C -1.098 173.595 174.700 -0.013 0.000 0.995 80 T CA -2.070 60.022 62.100 -0.013 0.000 1.060 80 T CB 0.781 69.641 68.868 -0.014 0.000 0.967 80 T HN 0.042 nan 8.240 nan 0.000 0.476 81 P HA 0.078 nan 4.420 nan 0.000 0.223 81 P C 0.140 177.433 177.300 -0.011 0.000 1.151 81 P CA 0.606 63.699 63.100 -0.011 0.000 0.787 81 P CB -0.166 31.528 31.700 -0.010 0.000 0.788 82 V N -3.586 116.320 119.914 -0.012 0.000 2.925 82 V HA 0.521 4.640 4.120 -0.002 0.000 0.311 82 V C -0.769 175.317 176.094 -0.013 0.000 1.104 82 V CA -1.397 60.896 62.300 -0.012 0.000 0.954 82 V CB 1.934 33.751 31.823 -0.011 0.000 1.022 82 V HN -0.196 nan 8.190 nan 0.000 0.427 83 N N 2.986 121.679 118.700 -0.012 0.000 2.497 83 N HA 0.533 5.272 4.740 -0.002 0.000 0.271 83 N C -0.824 174.680 175.510 -0.010 0.000 1.142 83 N CA 0.121 53.164 53.050 -0.012 0.000 0.965 83 N CB 1.689 40.169 38.487 -0.013 0.000 1.077 83 N HN 0.741 nan 8.380 nan 0.000 0.462 84 I N 3.389 123.953 120.570 -0.010 0.000 2.410 84 I HA 0.269 4.437 4.170 -0.002 0.000 0.286 84 I C -0.170 175.943 176.117 -0.006 0.000 1.009 84 I CA -0.657 60.637 61.300 -0.009 0.000 1.111 84 I CB 1.493 39.486 38.000 -0.012 0.000 1.262 84 I HN 0.187 nan 8.210 nan 0.000 0.443 85 I N 5.821 126.387 120.570 -0.006 0.000 2.301 85 I HA 0.312 4.480 4.170 -0.002 0.000 0.292 85 I C 0.947 177.061 176.117 -0.005 0.000 1.046 85 I CA 0.160 61.458 61.300 -0.003 0.000 1.282 85 I CB 0.535 38.533 38.000 -0.003 0.000 1.409 85 I HN 0.581 nan 8.210 nan 0.000 0.484 86 G N 5.727 114.526 108.800 -0.002 0.000 2.535 86 G HA2 0.355 4.314 3.960 -0.002 0.000 0.303 86 G HA3 0.355 4.314 3.960 -0.002 0.000 0.303 86 G C 0.912 175.811 174.900 -0.002 0.000 1.237 86 G CA -0.536 44.562 45.100 -0.003 0.000 0.986 86 G HN 0.576 nan 8.290 nan 0.000 0.494 87 R N 0.132 120.630 120.500 -0.002 0.000 2.127 87 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 87 R C 2.487 178.788 176.300 0.001 0.000 1.134 87 R CA 1.492 57.591 56.100 -0.002 0.000 0.975 87 R CB -0.229 30.070 30.300 -0.001 0.000 0.865 87 R HN 0.739 nan 8.270 nan 0.000 0.447 88 N N 1.289 119.993 118.700 0.006 0.000 2.192 88 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 88 N C 1.513 177.029 175.510 0.010 0.000 1.013 88 N CA 1.619 54.676 53.050 0.011 0.000 0.863 88 N CB -0.284 38.213 38.487 0.017 0.000 0.990 88 N HN 0.318 nan 8.380 nan 0.000 0.430 89 L N -0.389 120.838 121.223 0.007 0.000 2.470 89 L HA 0.220 4.558 4.340 -0.002 0.000 0.219 89 L C 2.466 179.334 176.870 -0.004 0.000 1.071 89 L CA -0.023 54.821 54.840 0.006 0.000 0.850 89 L CB -0.131 41.933 42.059 0.010 0.000 1.040 89 L HN -0.006 nan 8.230 nan 0.000 0.475 90 L N 0.357 121.574 121.223 -0.010 0.000 2.042 90 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 90 L C 2.848 179.702 176.870 -0.028 0.000 1.076 90 L CA 2.072 56.898 54.840 -0.023 0.000 0.749 90 L CB -0.947 41.100 42.059 -0.020 0.000 0.893 90 L HN 0.455 nan 8.230 nan 0.000 0.432 91 T N -3.181 111.363 114.554 -0.016 0.000 2.788 91 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 91 T C 1.739 176.430 174.700 -0.015 0.000 1.044 91 T CA 1.250 63.341 62.100 -0.015 0.000 1.139 91 T CB -0.360 68.505 68.868 -0.006 0.000 0.867 91 T HN 0.409 nan 8.240 nan 0.000 0.454 92 Q N 0.978 120.774 119.800 -0.008 0.000 2.224 92 Q HA 0.109 4.448 4.340 -0.002 0.000 0.203 92 Q C 2.399 178.397 176.000 -0.003 0.000 0.970 92 Q CA 1.375 57.179 55.803 0.002 0.000 0.865 92 Q CB -0.460 28.286 28.738 0.013 0.000 0.922 92 Q HN 0.866 nan 8.270 nan 0.000 0.445 93 I N -4.038 116.512 120.570 -0.033 0.000 3.793 93 I HA 0.360 4.529 4.170 -0.002 0.000 0.315 93 I C 0.780 176.792 176.117 -0.175 0.000 1.275 93 I CA 0.560 61.802 61.300 -0.096 0.000 1.214 93 I CB 0.146 38.067 38.000 -0.131 0.000 1.018 93 I HN 0.153 nan 8.210 nan 0.000 0.439 94 G N 1.353 110.096 108.800 -0.095 0.000 2.142 94 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.225 94 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.225 94 G C 0.126 174.974 174.900 -0.086 0.000 1.015 94 G CA -0.013 45.039 45.100 -0.080 0.000 0.716 94 G HN 0.561 nan 8.290 nan 0.000 0.508 95 C N 2.253 121.504 119.300 -0.082 0.000 2.415 95 C HA 0.836 5.295 4.460 -0.002 0.000 0.369 95 C C 1.159 176.127 174.990 -0.037 0.000 1.279 95 C CA 0.743 59.721 59.018 -0.066 0.000 1.886 95 C CB -0.360 27.341 27.740 -0.064 0.000 2.468 95 C HN 1.033 nan 8.230 nan 0.000 0.553 96 T N 4.485 119.023 114.554 -0.027 0.000 2.916 96 T HA 0.625 4.973 4.350 -0.002 0.000 0.292 96 T C -0.755 173.947 174.700 0.004 0.000 1.064 96 T CA -0.805 61.288 62.100 -0.011 0.000 1.011 96 T CB 1.062 69.923 68.868 -0.013 0.000 1.152 96 T HN 0.612 nan 8.240 nan 0.000 0.510 97 L N 1.772 123.010 121.223 0.025 0.000 2.307 97 L HA 0.580 4.919 4.340 -0.002 0.000 0.282 97 L C -0.554 176.369 176.870 0.089 0.000 1.051 97 L CA -0.779 54.100 54.840 0.064 0.000 0.804 97 L CB 1.157 43.272 42.059 0.094 0.000 1.197 97 L HN 0.767 nan 8.230 nan 0.000 0.431 98 N N 3.128 121.902 118.700 0.124 0.000 2.336 98 N HA 0.720 5.459 4.740 -0.002 0.000 0.290 98 N C -1.249 174.395 175.510 0.222 0.000 1.058 98 N CA -0.493 52.608 53.050 0.085 0.000 0.865 98 N CB 2.030 40.528 38.487 0.017 0.000 1.581 98 N HN 0.384 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574