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 3i7e_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.835 120.646 119.800 0.019 0.000 2.309 2 Q HA 0.642 4.983 4.340 0.000 0.000 0.270 2 Q C -1.465 174.548 176.000 0.021 0.000 1.023 2 Q CA -0.620 55.193 55.803 0.016 0.000 0.758 2 Q CB 0.967 29.718 28.738 0.021 0.000 1.247 2 Q HN 0.337 nan 8.270 nan 0.000 0.455 3 I N 3.766 124.344 120.570 0.013 0.000 2.315 3 I HA 0.256 4.427 4.170 0.000 0.000 0.291 3 I C 0.537 176.659 176.117 0.009 0.000 1.006 3 I CA -0.099 61.212 61.300 0.017 0.000 1.265 3 I CB 1.639 39.643 38.000 0.007 0.000 1.387 3 I HN 0.685 nan 8.210 nan 0.000 0.475 4 T N 3.671 118.243 114.554 0.030 0.000 2.816 4 T HA 0.522 4.872 4.350 0.000 0.000 0.282 4 T C 0.511 175.189 174.700 -0.037 0.000 0.993 4 T CA -0.635 61.459 62.100 -0.009 0.000 0.994 4 T CB 0.919 69.844 68.868 0.094 0.000 1.025 4 T HN 0.429 nan 8.240 nan 0.000 0.529 5 L N -0.032 121.092 121.223 -0.165 0.000 2.965 5 L HA 0.332 4.672 4.340 0.000 0.000 0.254 5 L C 1.090 177.903 176.870 -0.095 0.000 1.220 5 L CA -0.549 54.215 54.840 -0.127 0.000 1.023 5 L CB -0.262 41.700 42.059 -0.163 0.000 1.355 5 L HN 0.770 nan 8.230 nan 0.000 0.545 6 W N 0.891 122.187 121.300 -0.007 0.000 2.402 6 W HA -0.048 4.611 4.660 -0.002 0.000 0.286 6 W C 1.355 177.869 176.519 -0.008 0.000 1.221 6 W CA 0.483 57.823 57.345 -0.008 0.000 1.257 6 W CB 0.337 29.794 29.460 -0.005 0.000 1.120 6 W HN 0.018 nan 8.180 nan 0.000 0.551 7 K N -0.362 120.171 120.400 0.222 0.000 2.346 7 K HA 0.385 4.706 4.320 0.000 0.000 0.238 7 K C -0.114 176.527 176.600 0.067 0.000 1.039 7 K CA -1.024 55.337 56.287 0.123 0.000 0.861 7 K CB 1.410 33.972 32.500 0.103 0.000 1.278 7 K HN -0.363 nan 8.250 nan 0.000 0.460 8 R N 2.078 122.604 120.500 0.044 0.000 2.522 8 R HA 0.053 4.394 4.340 0.000 0.000 0.284 8 R C -1.997 174.315 176.300 0.021 0.000 1.032 8 R CA -1.195 54.919 56.100 0.022 0.000 1.049 8 R CB 0.049 30.358 30.300 0.015 0.000 0.956 8 R HN 0.292 nan 8.270 nan 0.000 0.422 9 P HA 0.012 nan 4.420 nan 0.000 0.235 9 P C -0.818 176.486 177.300 0.008 0.000 1.765 9 P CA -0.057 63.049 63.100 0.009 0.000 1.034 9 P CB 0.089 31.787 31.700 -0.003 0.000 1.984 10 L N 2.598 123.828 121.223 0.013 0.000 2.290 10 L HA 0.316 4.656 4.340 0.000 0.000 0.284 10 L C 0.478 177.354 176.870 0.011 0.000 1.078 10 L CA -0.143 54.703 54.840 0.010 0.000 0.815 10 L CB 1.381 43.446 42.059 0.011 0.000 1.162 10 L HN 0.027 nan 8.230 nan 0.000 0.435 11 V N 2.338 122.258 119.914 0.009 0.000 3.141 11 V HA 0.553 4.673 4.120 0.000 0.000 0.312 11 V C -0.196 175.904 176.094 0.010 0.000 1.157 11 V CA -0.594 61.713 62.300 0.011 0.000 1.041 11 V CB 2.927 34.756 31.823 0.010 0.000 1.071 11 V HN 0.774 nan 8.190 nan 0.000 0.441 12 T N 4.617 119.179 114.554 0.014 0.000 2.845 12 T HA 0.625 4.975 4.350 0.000 0.000 0.288 12 T C -0.345 174.363 174.700 0.013 0.000 0.980 12 T CA 0.048 62.155 62.100 0.011 0.000 1.071 12 T CB 0.468 69.343 68.868 0.011 0.000 0.941 12 T HN 0.602 nan 8.240 nan 0.000 0.487 13 I N 0.240 120.815 120.570 0.008 0.000 2.846 13 I HA 0.793 4.963 4.170 0.000 0.000 0.307 13 I C -0.631 175.489 176.117 0.004 0.000 1.053 13 I CA -1.464 59.841 61.300 0.009 0.000 1.050 13 I CB 2.198 40.202 38.000 0.005 0.000 1.239 13 I HN 0.325 nan 8.210 nan 0.000 0.439 14 R N 4.784 125.287 120.500 0.005 0.000 2.480 14 R HA 0.772 5.112 4.340 0.000 0.000 0.306 14 R C -1.140 175.157 176.300 -0.006 0.000 0.958 14 R CA -0.597 55.502 56.100 -0.001 0.000 0.861 14 R CB 2.105 32.406 30.300 0.002 0.000 1.171 14 R HN 0.801 nan 8.270 nan 0.000 0.445 15 I N -1.198 119.364 120.570 -0.014 0.000 2.644 15 I HA 0.542 4.712 4.170 0.000 0.000 0.291 15 I C 0.570 176.670 176.117 -0.028 0.000 1.180 15 I CA -0.794 60.493 61.300 -0.023 0.000 1.040 15 I CB 2.283 40.263 38.000 -0.032 0.000 1.255 15 I HN 0.697 nan 8.210 nan 0.000 0.422 16 G N 3.480 112.263 108.800 -0.029 0.000 2.233 16 G HA2 -0.015 3.945 3.960 0.000 0.000 0.270 16 G HA3 -0.015 3.945 3.960 0.000 0.000 0.270 16 G C 1.133 176.020 174.900 -0.021 0.000 1.011 16 G CA 0.789 45.872 45.100 -0.029 0.000 0.762 16 G HN 2.387 nan 8.290 nan 0.000 0.511 17 G N -2.005 106.785 108.800 -0.016 0.000 2.225 17 G HA2 -0.190 3.771 3.960 0.000 0.000 0.254 17 G HA3 -0.190 3.771 3.960 0.000 0.000 0.254 17 G C 0.378 175.271 174.900 -0.012 0.000 0.988 17 G CA 1.190 46.283 45.100 -0.012 0.000 0.625 17 G HN 1.662 nan 8.290 nan 0.000 0.527 18 Q N 0.244 120.034 119.800 -0.016 0.000 2.222 18 Q HA 0.797 5.137 4.340 0.000 0.000 0.252 18 Q C -0.398 175.594 176.000 -0.013 0.000 0.926 18 Q CA -0.911 54.883 55.803 -0.015 0.000 0.899 18 Q CB 1.883 30.610 28.738 -0.020 0.000 1.250 18 Q HN 0.194 nan 8.270 nan 0.000 0.441 19 L N 1.671 122.888 121.223 -0.010 0.000 2.358 19 L HA 0.618 4.958 4.340 0.000 0.000 0.268 19 L C -0.303 176.562 176.870 -0.008 0.000 1.032 19 L CA -0.119 54.717 54.840 -0.007 0.000 0.805 19 L CB 1.213 43.270 42.059 -0.003 0.000 1.253 19 L HN 0.798 nan 8.230 nan 0.000 0.452 20 K N -0.823 119.573 120.400 -0.006 0.000 2.736 20 K HA 0.437 4.757 4.320 0.000 0.000 0.290 20 K C -1.663 174.935 176.600 -0.003 0.000 1.033 20 K CA -0.992 55.291 56.287 -0.006 0.000 0.852 20 K CB 1.142 33.635 32.500 -0.011 0.000 1.494 20 K HN 0.218 nan 8.250 nan 0.000 0.378 21 E N 0.495 120.693 120.200 -0.003 0.000 2.249 21 E HA 0.590 4.940 4.350 0.000 0.000 0.280 21 E C -0.718 175.881 176.600 -0.002 0.000 1.016 21 E CA -0.638 55.762 56.400 -0.000 0.000 0.830 21 E CB 1.795 31.495 29.700 0.001 0.000 1.081 21 E HN 0.677 nan 8.360 nan 0.000 0.395 22 A N 3.096 125.916 122.820 -0.000 0.000 2.556 22 A HA 0.612 4.933 4.320 0.000 0.000 0.294 22 A C -0.957 176.626 177.584 -0.002 0.000 1.091 22 A CA -0.739 51.297 52.037 -0.002 0.000 0.704 22 A CB 1.141 20.140 19.000 -0.003 0.000 1.300 22 A HN 0.534 nan 8.150 nan 0.000 0.406 23 L N 1.574 122.795 121.223 -0.004 0.000 2.292 23 L HA 0.353 4.693 4.340 0.000 0.000 0.284 23 L C -0.586 176.280 176.870 -0.007 0.000 1.065 23 L CA -0.472 54.365 54.840 -0.005 0.000 0.806 23 L CB 1.118 43.173 42.059 -0.007 0.000 1.175 23 L HN 0.600 nan 8.230 nan 0.000 0.431 24 L N 4.011 125.229 121.223 -0.008 0.000 2.342 24 L HA 0.170 4.511 4.340 0.000 0.000 0.285 24 L C -0.449 176.413 176.870 -0.014 0.000 1.095 24 L CA 0.019 54.852 54.840 -0.012 0.000 0.843 24 L CB 0.323 42.373 42.059 -0.014 0.000 1.201 24 L HN 0.521 nan 8.230 nan 0.000 0.445 25 D N 1.786 122.178 120.400 -0.014 0.000 2.453 25 D HA 0.119 4.759 4.640 0.000 0.000 0.238 25 D C 1.179 177.470 176.300 -0.015 0.000 1.088 25 D CA -0.406 53.585 54.000 -0.015 0.000 0.854 25 D CB 1.560 42.351 40.800 -0.016 0.000 1.076 25 D HN 0.535 nan 8.370 nan 0.000 0.533 26 T N -0.109 114.436 114.554 -0.015 0.000 3.072 26 T HA 0.045 4.396 4.350 0.000 0.000 0.266 26 T C 1.687 176.380 174.700 -0.012 0.000 1.127 26 T CA 0.643 62.736 62.100 -0.011 0.000 1.107 26 T CB 0.086 68.949 68.868 -0.007 0.000 0.910 26 T HN 0.308 nan 8.240 nan 0.000 0.513 27 G N 0.711 109.500 108.800 -0.018 0.000 2.880 27 G HA2 0.474 4.434 3.960 0.000 0.000 0.209 27 G HA3 0.474 4.434 3.960 0.000 0.000 0.209 27 G C 0.532 175.419 174.900 -0.021 0.000 1.157 27 G CA 0.040 45.128 45.100 -0.021 0.000 0.779 27 G HN 0.798 nan 8.290 nan 0.000 0.539 28 A N 0.643 123.452 122.820 -0.018 0.000 2.252 28 A HA 0.502 4.822 4.320 0.000 0.000 0.309 28 A C 0.749 178.327 177.584 -0.010 0.000 1.285 28 A CA -0.438 51.589 52.037 -0.017 0.000 0.900 28 A CB 0.660 19.651 19.000 -0.015 0.000 1.157 28 A HN 0.058 nan 8.150 nan 0.000 0.536 29 D N 1.059 121.454 120.400 -0.008 0.000 2.117 29 D HA -0.052 4.588 4.640 0.000 0.000 0.198 29 D C 0.153 176.456 176.300 0.005 0.000 0.982 29 D CA 1.541 55.540 54.000 -0.001 0.000 0.828 29 D CB 0.295 41.096 40.800 0.002 0.000 0.967 29 D HN 0.617 nan 8.370 nan 0.000 0.464 30 D N -0.749 119.654 120.400 0.006 0.000 2.497 30 D HA 0.263 4.903 4.640 0.000 0.000 0.243 30 D C -0.425 175.882 176.300 0.012 0.000 1.039 30 D CA -0.313 53.696 54.000 0.014 0.000 1.052 30 D CB 1.813 42.626 40.800 0.023 0.000 1.344 30 D HN -0.241 nan 8.370 nan 0.000 0.553 31 T N 0.539 115.104 114.554 0.019 0.000 2.799 31 T HA 0.428 4.779 4.350 0.000 0.000 0.286 31 T C -0.167 174.545 174.700 0.021 0.000 0.973 31 T CA -0.465 61.644 62.100 0.016 0.000 1.035 31 T CB 0.964 69.843 68.868 0.018 0.000 0.932 31 T HN 0.018 nan 8.240 nan 0.000 0.469 32 V N 5.522 125.442 119.914 0.011 0.000 2.444 32 V HA 0.496 4.616 4.120 0.000 0.000 0.294 32 V C -0.271 175.825 176.094 0.004 0.000 1.022 32 V CA -0.849 61.458 62.300 0.012 0.000 0.850 32 V CB 1.228 33.054 31.823 0.004 0.000 0.992 32 V HN 0.719 nan 8.190 nan 0.000 0.426 33 L N 2.889 124.114 121.223 0.004 0.000 2.322 33 L HA 0.614 4.954 4.340 0.000 0.000 0.269 33 L C 0.363 177.224 176.870 -0.015 0.000 1.012 33 L CA -0.864 53.970 54.840 -0.010 0.000 0.815 33 L CB 1.874 43.920 42.059 -0.020 0.000 1.295 33 L HN 0.560 nan 8.230 nan 0.000 0.438 34 E N 0.866 121.053 120.200 -0.021 0.000 2.418 34 E HA 0.020 4.371 4.350 0.000 0.000 0.261 34 E C -0.430 176.150 176.600 -0.034 0.000 1.070 34 E CA -0.439 55.947 56.400 -0.023 0.000 0.931 34 E CB 0.455 30.142 29.700 -0.022 0.000 0.954 34 E HN 0.285 nan 8.360 nan 0.000 0.439 35 E N 2.281 122.460 120.200 -0.034 0.000 2.765 35 E HA -0.097 4.254 4.350 0.000 0.000 0.256 35 E C -0.233 176.335 176.600 -0.054 0.000 0.935 35 E CA 1.019 57.392 56.400 -0.046 0.000 0.954 35 E CB 0.061 29.736 29.700 -0.042 0.000 0.908 35 E HN 0.448 nan 8.360 nan 0.000 0.500 36 M N 1.528 121.085 119.600 -0.072 0.000 2.643 36 M HA 0.383 4.863 4.480 0.000 0.000 0.276 36 M C -1.012 175.226 176.300 -0.103 0.000 1.200 36 M CA -0.995 54.257 55.300 -0.080 0.000 0.863 36 M CB 1.559 34.108 32.600 -0.085 0.000 1.711 36 M HN -0.045 nan 8.290 nan 0.000 0.492 37 N N 1.762 120.410 118.700 -0.087 0.000 2.430 37 N HA 0.616 5.356 4.740 0.000 0.000 0.265 37 N C -1.849 173.584 175.510 -0.129 0.000 1.100 37 N CA 0.046 53.046 53.050 -0.083 0.000 0.961 37 N CB 0.566 39.026 38.487 -0.045 0.000 1.075 37 N HN 0.633 nan 8.380 nan 0.000 0.478 38 L N 4.399 125.516 121.223 -0.176 0.000 2.410 38 L HA 0.559 4.899 4.340 0.000 0.000 0.270 38 L C -2.121 174.693 176.870 -0.094 0.000 0.983 38 L CA -1.738 52.932 54.840 -0.284 0.000 0.822 38 L CB 2.372 43.945 42.059 -0.811 0.000 1.285 38 L HN 0.445 nan 8.230 nan 0.000 0.409 39 P HA 0.623 nan 4.420 nan 0.000 0.281 39 P C -0.324 177.084 177.300 0.181 0.000 1.249 39 P CA -0.054 63.099 63.100 0.088 0.000 0.810 39 P CB 1.695 33.425 31.700 0.049 0.000 1.008 40 G N 0.095 109.045 108.800 0.250 0.000 2.484 40 G HA2 0.011 3.971 3.960 0.000 0.000 0.685 40 G HA3 0.011 3.971 3.960 0.000 0.000 0.685 40 G C -1.194 173.927 174.900 0.369 0.000 1.294 40 G CA -0.972 44.297 45.100 0.283 0.000 0.879 40 G HN 0.704 nan 8.290 nan 0.000 0.646 41 K N 0.029 120.543 120.400 0.190 0.000 2.202 41 K HA 0.681 5.001 4.320 0.000 0.000 0.264 41 K C 0.593 177.190 176.600 -0.004 0.000 1.010 41 K CA -0.241 56.066 56.287 0.032 0.000 0.940 41 K CB 0.491 32.939 32.500 -0.087 0.000 0.983 41 K HN 0.663 nan 8.250 nan 0.000 0.475 42 W N 1.244 122.384 121.300 -0.267 0.000 3.040 42 W HA 0.564 5.225 4.660 0.002 0.000 0.344 42 W C -1.085 175.281 176.519 -0.255 0.000 1.201 42 W CA -0.953 56.105 57.345 -0.478 0.000 1.119 42 W CB 0.590 29.503 29.460 -0.913 0.000 1.478 42 W HN 0.248 nan 8.180 nan 0.000 0.586 43 K N 1.852 122.269 120.400 0.028 0.000 2.397 43 K HA 0.450 4.770 4.320 0.000 0.000 0.253 43 K C -2.691 174.011 176.600 0.169 0.000 0.932 43 K CA -2.148 54.130 56.287 -0.014 0.000 0.795 43 K CB 2.277 34.758 32.500 -0.032 0.000 1.159 43 K HN 0.027 nan 8.250 nan 0.000 0.424 44 P HA 0.153 nan 4.420 nan 0.000 0.269 44 P C -1.076 176.296 177.300 0.121 0.000 1.209 44 P CA 0.104 63.336 63.100 0.220 0.000 0.776 44 P CB 0.591 32.387 31.700 0.160 0.000 0.876 45 K N 1.784 122.253 120.400 0.116 0.000 2.597 45 K HA 0.625 4.945 4.320 0.000 0.000 0.282 45 K C -1.786 174.875 176.600 0.102 0.000 0.975 45 K CA -0.723 55.619 56.287 0.092 0.000 0.867 45 K CB 1.368 33.918 32.500 0.084 0.000 1.465 45 K HN 0.305 nan 8.250 nan 0.000 0.417 46 M N 3.946 123.620 119.600 0.124 0.000 2.326 46 M HA 0.503 4.983 4.480 0.000 0.000 0.306 46 M C -1.100 175.365 176.300 0.275 0.000 1.054 46 M CA -0.691 54.726 55.300 0.195 0.000 0.922 46 M CB 1.692 34.404 32.600 0.187 0.000 1.632 46 M HN 0.553 nan 8.290 nan 0.000 0.436 47 I N 0.255 120.958 120.570 0.221 0.000 2.646 47 I HA 1.045 5.215 4.170 0.000 0.000 0.299 47 I C -0.222 175.768 176.117 -0.211 0.000 1.036 47 I CA -0.698 60.646 61.300 0.074 0.000 1.074 47 I CB 2.094 40.099 38.000 0.007 0.000 1.258 47 I HN 0.640 nan 8.210 nan 0.000 0.430 48 G N 2.010 110.405 108.800 -0.674 0.000 2.481 48 G HA2 0.815 4.775 3.960 0.000 0.000 0.315 48 G HA3 0.815 4.775 3.960 0.000 0.000 0.315 48 G C -0.781 173.767 174.900 -0.587 0.000 1.231 48 G CA -0.552 43.789 45.100 -1.265 0.000 0.968 48 G HN 1.108 nan 8.290 nan 0.000 0.482 49 G N -0.692 107.847 108.800 -0.435 0.000 2.772 49 G HA2 0.471 4.431 3.960 0.000 0.000 0.284 49 G HA3 0.471 4.431 3.960 0.000 0.000 0.284 49 G C -0.842 173.960 174.900 -0.164 0.000 1.217 49 G CA -0.940 44.023 45.100 -0.229 0.000 0.831 49 G HN 0.705 nan 8.290 nan 0.000 0.523 50 I N 1.683 122.194 120.570 -0.099 0.000 2.683 50 I HA 0.299 4.469 4.170 0.000 0.000 0.286 50 I C 1.560 177.646 176.117 -0.052 0.000 1.175 50 I CA 2.060 63.322 61.300 -0.062 0.000 1.429 50 I CB 0.803 38.777 38.000 -0.044 0.000 1.371 50 I HN 1.196 nan 8.210 nan 0.000 0.569 51 G N 3.677 112.459 108.800 -0.029 0.000 2.258 51 G HA2 -0.060 3.900 3.960 0.000 0.000 0.233 51 G HA3 -0.060 3.900 3.960 0.000 0.000 0.233 51 G C 0.472 175.379 174.900 0.013 0.000 1.006 51 G CA -0.162 44.934 45.100 -0.008 0.000 0.620 51 G HN 1.507 nan 8.290 nan 0.000 0.511 52 G N -1.353 107.439 108.800 -0.013 0.000 2.270 52 G HA2 0.456 4.416 3.960 0.000 0.000 0.268 52 G HA3 0.456 4.416 3.960 0.000 0.000 0.268 52 G C -0.748 174.131 174.900 -0.034 0.000 1.312 52 G CA -0.141 45.003 45.100 0.074 0.000 1.050 52 G HN 1.019 nan 8.290 nan 0.000 0.474 53 F N 0.683 120.636 119.950 0.005 0.000 2.483 53 F HA 0.836 5.363 4.527 -0.000 0.000 0.329 53 F C 1.007 176.811 175.800 0.006 0.000 1.064 53 F CA -0.536 57.467 58.000 0.006 0.000 0.986 53 F CB 1.782 40.786 39.000 0.008 0.000 1.218 53 F HN 0.625 nan 8.300 nan 0.000 0.484 54 I N -0.923 119.753 120.570 0.177 0.000 2.828 54 I HA 0.539 4.709 4.170 0.000 0.000 0.302 54 I C -1.040 175.145 176.117 0.114 0.000 1.101 54 I CA -1.135 60.229 61.300 0.106 0.000 1.031 54 I CB 2.153 40.180 38.000 0.045 0.000 1.231 54 I HN 0.317 nan 8.210 nan 0.000 0.427 55 K N 3.889 124.337 120.400 0.079 0.000 2.201 55 K HA 0.628 4.948 4.320 0.000 0.000 0.278 55 K C -0.834 175.792 176.600 0.043 0.000 1.027 55 K CA -0.354 55.975 56.287 0.070 0.000 0.909 55 K CB 1.726 34.260 32.500 0.056 0.000 1.062 55 K HN 0.692 nan 8.250 nan 0.000 0.465 56 V N 0.951 120.895 119.914 0.049 0.000 3.141 56 V HA 0.645 4.765 4.120 0.000 0.000 0.312 56 V C -0.838 175.268 176.094 0.021 0.000 1.157 56 V CA -1.245 61.069 62.300 0.024 0.000 1.041 56 V CB 1.925 33.772 31.823 0.040 0.000 1.071 56 V HN 0.716 nan 8.190 nan 0.000 0.441 57 R N 1.403 121.887 120.500 -0.026 0.000 2.387 57 R HA 0.481 4.821 4.340 0.000 0.000 0.314 57 R C -0.805 175.496 176.300 0.002 0.000 0.958 57 R CA -0.473 55.587 56.100 -0.067 0.000 0.846 57 R CB 2.017 32.036 30.300 -0.469 0.000 1.147 57 R HN 0.894 nan 8.270 nan 0.000 0.447 58 Q N 3.376 123.192 119.800 0.027 0.000 2.296 58 Q HA 0.207 4.548 4.340 0.000 0.000 0.257 58 Q C -1.395 174.563 176.000 -0.071 0.000 0.942 58 Q CA -0.297 55.527 55.803 0.035 0.000 0.939 58 Q CB 0.688 29.460 28.738 0.057 0.000 1.198 58 Q HN 0.496 nan 8.270 nan 0.000 0.429 59 Y N 2.111 122.480 120.300 0.114 0.000 2.409 59 Y HA 0.341 4.890 4.550 -0.001 0.000 0.339 59 Y C -0.368 175.576 175.900 0.073 0.000 1.033 59 Y CA -0.760 57.406 58.100 0.110 0.000 1.094 59 Y CB 1.740 40.249 38.460 0.082 0.000 1.210 59 Y HN 0.616 nan 8.280 nan 0.000 0.456 60 D N 1.152 121.673 120.400 0.202 0.000 2.299 60 D HA 0.250 4.890 4.640 0.000 0.000 0.243 60 D C -0.665 175.702 176.300 0.112 0.000 0.982 60 D CA -0.397 53.678 54.000 0.125 0.000 0.924 60 D CB 1.167 42.015 40.800 0.080 0.000 1.238 60 D HN 0.521 nan 8.370 nan 0.000 0.484 61 Q N -0.043 119.804 119.800 0.078 0.000 2.451 61 Q HA -0.176 4.165 4.340 0.000 0.000 0.305 61 Q C -0.423 175.613 176.000 0.060 0.000 1.345 61 Q CA 0.454 56.293 55.803 0.061 0.000 0.854 61 Q CB -1.138 27.631 28.738 0.053 0.000 1.162 61 Q HN 0.383 nan 8.270 nan 0.000 0.440 62 I N 1.809 122.416 120.570 0.062 0.000 2.396 62 I HA 0.309 4.479 4.170 0.000 0.000 0.292 62 I C -1.803 174.329 176.117 0.025 0.000 0.999 62 I CA -2.296 59.028 61.300 0.040 0.000 1.310 62 I CB 0.788 38.808 38.000 0.034 0.000 1.404 62 I HN -0.041 nan 8.210 nan 0.000 0.496 63 P HA 0.403 nan 4.420 nan 0.000 0.301 63 P C -0.826 176.478 177.300 0.006 0.000 1.348 63 P CA -0.406 62.702 63.100 0.013 0.000 0.826 63 P CB 1.832 33.539 31.700 0.011 0.000 0.945 64 V N 3.265 123.186 119.914 0.012 0.000 2.823 64 V HA 0.404 4.525 4.120 0.000 0.000 0.312 64 V C -0.056 176.050 176.094 0.020 0.000 1.072 64 V CA -0.661 61.645 62.300 0.010 0.000 0.937 64 V CB 2.321 34.150 31.823 0.010 0.000 1.013 64 V HN 0.503 nan 8.190 nan 0.000 0.430 65 E N 3.171 123.383 120.200 0.020 0.000 2.141 65 E HA 0.562 4.912 4.350 0.000 0.000 0.259 65 E C -1.041 175.583 176.600 0.039 0.000 0.883 65 E CA -0.540 55.879 56.400 0.032 0.000 0.744 65 E CB 1.459 31.171 29.700 0.021 0.000 1.150 65 E HN 0.684 nan 8.360 nan 0.000 0.420 66 I N 3.183 123.789 120.570 0.061 0.000 2.354 66 I HA 0.340 4.511 4.170 0.000 0.000 0.286 66 I C -0.701 175.475 176.117 0.099 0.000 1.007 66 I CA -0.380 60.953 61.300 0.055 0.000 1.167 66 I CB 0.752 38.770 38.000 0.029 0.000 1.320 66 I HN 0.686 nan 8.210 nan 0.000 0.458 67 C N 5.930 125.280 119.300 0.083 0.000 4.067 67 C HA -0.069 4.392 4.460 0.000 0.000 0.305 67 C C 1.669 176.754 174.990 0.158 0.000 1.305 67 C CA 0.689 59.775 59.018 0.112 0.000 2.111 67 C CB -2.716 25.097 27.740 0.122 0.000 1.339 67 C HN 1.722 nan 8.230 nan 0.000 0.668 68 G N -0.583 108.260 108.800 0.072 0.000 2.196 68 G HA2 -0.293 3.668 3.960 0.000 0.000 0.268 68 G HA3 -0.293 3.668 3.960 0.000 0.000 0.268 68 G C -0.234 174.631 174.900 -0.059 0.000 0.975 68 G CA 1.103 46.202 45.100 -0.002 0.000 0.648 68 G HN 0.953 nan 8.290 nan 0.000 0.538 69 H N 0.502 119.574 119.070 0.002 0.000 2.467 69 H HA 0.596 5.152 4.556 0.001 0.000 0.326 69 H C 0.437 175.766 175.328 0.003 0.000 1.094 69 H CA -0.267 55.783 56.048 0.003 0.000 1.253 69 H CB 1.013 30.777 29.762 0.003 0.000 1.439 69 H HN 0.242 nan 8.280 nan 0.000 0.479 70 K N 1.813 122.272 120.400 0.099 0.000 2.118 70 K HA 0.759 5.079 4.320 0.000 0.000 0.267 70 K C -0.807 175.831 176.600 0.065 0.000 0.991 70 K CA -0.779 55.545 56.287 0.061 0.000 0.916 70 K CB 1.603 34.121 32.500 0.030 0.000 1.041 70 K HN 0.631 nan 8.250 nan 0.000 0.455 71 A N 2.566 125.414 122.820 0.046 0.000 2.520 71 A HA 0.664 4.985 4.320 0.000 0.000 0.298 71 A C -1.556 176.046 177.584 0.029 0.000 1.051 71 A CA -0.715 51.344 52.037 0.037 0.000 0.690 71 A CB 0.815 19.835 19.000 0.033 0.000 1.281 71 A HN 0.525 nan 8.150 nan 0.000 0.402 72 I N 1.301 121.888 120.570 0.028 0.000 2.478 72 I HA 0.736 4.906 4.170 0.000 0.000 0.287 72 I C 0.580 176.716 176.117 0.031 0.000 1.042 72 I CA 0.370 61.687 61.300 0.028 0.000 1.067 72 I CB 2.072 40.089 38.000 0.027 0.000 1.233 72 I HN 1.078 nan 8.210 nan 0.000 0.431 73 G N 2.581 111.403 108.800 0.036 0.000 2.561 73 G HA2 0.549 4.509 3.960 0.000 0.000 0.310 73 G HA3 0.549 4.509 3.960 0.000 0.000 0.310 73 G C -1.013 173.920 174.900 0.054 0.000 1.292 73 G CA -0.321 44.803 45.100 0.040 0.000 0.811 73 G HN 0.516 nan 8.290 nan 0.000 0.482 74 T N -1.453 113.136 114.554 0.058 0.000 2.889 74 T HA 0.617 4.967 4.350 0.000 0.000 0.291 74 T C 0.133 174.882 174.700 0.081 0.000 0.995 74 T CA 0.143 62.291 62.100 0.080 0.000 1.092 74 T CB 0.989 69.900 68.868 0.072 0.000 0.954 74 T HN 1.778 nan 8.240 nan 0.000 0.506 75 V N 2.166 122.150 119.914 0.116 0.000 2.735 75 V HA 0.735 4.856 4.120 0.000 0.000 0.310 75 V C -0.736 175.450 176.094 0.153 0.000 1.061 75 V CA -1.313 61.049 62.300 0.103 0.000 0.913 75 V CB 1.498 33.363 31.823 0.071 0.000 1.005 75 V HN 0.970 nan 8.190 nan 0.000 0.428 76 L N 3.994 125.281 121.223 0.107 0.000 2.296 76 L HA 0.731 5.072 4.340 0.000 0.000 0.286 76 L C -0.588 176.335 176.870 0.088 0.000 1.023 76 L CA -0.834 54.070 54.840 0.108 0.000 0.812 76 L CB 1.856 43.956 42.059 0.067 0.000 1.223 76 L HN 0.508 nan 8.230 nan 0.000 0.421 77 V N 2.260 122.239 119.914 0.108 0.000 2.417 77 V HA 0.893 5.013 4.120 0.000 0.000 0.291 77 V C 0.429 176.526 176.094 0.005 0.000 1.024 77 V CA -0.181 62.148 62.300 0.049 0.000 0.861 77 V CB 1.335 33.198 31.823 0.066 0.000 0.985 77 V HN 0.977 nan 8.190 nan 0.000 0.436 78 G N 4.891 113.686 108.800 -0.009 0.000 2.606 78 G HA2 0.544 4.505 3.960 0.000 0.000 0.300 78 G HA3 0.544 4.505 3.960 0.000 0.000 0.300 78 G C -3.017 171.873 174.900 -0.017 0.000 1.360 78 G CA -0.763 44.327 45.100 -0.017 0.000 0.783 78 G HN 0.387 nan 8.290 nan 0.000 0.484 79 P HA 0.142 nan 4.420 nan 0.000 0.238 79 P C 0.357 177.652 177.300 -0.008 0.000 1.714 79 P CA 0.311 63.405 63.100 -0.011 0.000 0.908 79 P CB -0.276 31.421 31.700 -0.007 0.000 1.893 80 T N 1.734 116.283 114.554 -0.010 0.000 2.904 80 T HA 0.287 4.637 4.350 0.000 0.000 0.290 80 T C -1.094 173.599 174.700 -0.011 0.000 1.018 80 T CA -1.759 60.335 62.100 -0.010 0.000 1.075 80 T CB 0.689 69.550 68.868 -0.010 0.000 0.986 80 T HN 0.061 nan 8.240 nan 0.000 0.523 81 P HA 0.148 nan 4.420 nan 0.000 0.230 81 P C 0.017 177.311 177.300 -0.009 0.000 1.168 81 P CA 0.368 63.462 63.100 -0.009 0.000 0.793 81 P CB -0.037 31.657 31.700 -0.009 0.000 0.851 82 V N -3.415 116.493 119.914 -0.010 0.000 2.925 82 V HA 0.567 4.687 4.120 0.000 0.000 0.311 82 V C -0.824 175.264 176.094 -0.010 0.000 1.104 82 V CA -1.328 60.966 62.300 -0.009 0.000 0.954 82 V CB 1.839 33.657 31.823 -0.009 0.000 1.022 82 V HN -0.223 nan 8.190 nan 0.000 0.427 83 N N 2.604 121.299 118.700 -0.009 0.000 2.497 83 N HA 0.562 5.302 4.740 0.000 0.000 0.271 83 N C -0.814 174.692 175.510 -0.008 0.000 1.142 83 N CA 0.110 53.154 53.050 -0.009 0.000 0.965 83 N CB 1.377 39.859 38.487 -0.009 0.000 1.077 83 N HN 0.752 nan 8.380 nan 0.000 0.462 84 I N 3.276 123.842 120.570 -0.007 0.000 2.418 84 I HA 0.293 4.464 4.170 0.000 0.000 0.287 84 I C -0.229 175.886 176.117 -0.004 0.000 1.008 84 I CA -0.666 60.630 61.300 -0.007 0.000 1.104 84 I CB 1.690 39.684 38.000 -0.010 0.000 1.264 84 I HN 0.169 nan 8.210 nan 0.000 0.438 85 I N 5.586 126.153 120.570 -0.005 0.000 2.297 85 I HA 0.346 4.516 4.170 0.000 0.000 0.291 85 I C 0.874 176.989 176.117 -0.005 0.000 1.033 85 I CA 0.121 61.419 61.300 -0.003 0.000 1.253 85 I CB 0.732 38.730 38.000 -0.004 0.000 1.396 85 I HN 0.610 nan 8.210 nan 0.000 0.476 86 G N 5.607 114.406 108.800 -0.001 0.000 2.531 86 G HA2 0.376 4.336 3.960 0.000 0.000 0.313 86 G HA3 0.376 4.336 3.960 0.000 0.000 0.313 86 G C 0.877 175.776 174.900 -0.002 0.000 1.238 86 G CA -0.554 44.544 45.100 -0.002 0.000 0.994 86 G HN 0.593 nan 8.290 nan 0.000 0.493 87 R N 0.139 120.638 120.500 -0.002 0.000 2.159 87 R HA -0.148 4.192 4.340 0.000 0.000 0.237 87 R C 2.313 178.614 176.300 0.002 0.000 1.131 87 R CA 1.474 57.574 56.100 -0.002 0.000 0.982 87 R CB -0.133 30.166 30.300 -0.001 0.000 0.868 87 R HN 0.696 nan 8.270 nan 0.000 0.453 88 N N 1.088 119.792 118.700 0.007 0.000 2.289 88 N HA -0.180 4.560 4.740 0.000 0.000 0.184 88 N C 1.466 176.983 175.510 0.011 0.000 1.016 88 N CA 1.387 54.444 53.050 0.012 0.000 0.872 88 N CB -0.136 38.361 38.487 0.018 0.000 0.973 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.245 120.983 121.223 0.008 0.000 2.425 89 L HA 0.227 4.567 4.340 0.000 0.000 0.215 89 L C 2.408 179.276 176.870 -0.003 0.000 1.065 89 L CA 0.004 54.849 54.840 0.008 0.000 0.842 89 L CB -0.135 41.930 42.059 0.010 0.000 1.033 89 L HN -0.017 nan 8.230 nan 0.000 0.474 90 L N 0.375 121.593 121.223 -0.009 0.000 2.042 90 L HA -0.204 4.136 4.340 0.000 0.000 0.210 90 L C 2.805 179.661 176.870 -0.024 0.000 1.076 90 L CA 2.069 56.896 54.840 -0.022 0.000 0.749 90 L CB -1.035 41.013 42.059 -0.019 0.000 0.893 90 L HN 0.450 nan 8.230 nan 0.000 0.432 91 T N -3.350 111.197 114.554 -0.012 0.000 2.833 91 T HA -0.244 4.106 4.350 0.000 0.000 0.269 91 T C 1.715 176.412 174.700 -0.006 0.000 1.054 91 T CA 1.125 63.219 62.100 -0.009 0.000 1.135 91 T CB -0.280 68.587 68.868 -0.001 0.000 0.869 91 T HN 0.411 nan 8.240 nan 0.000 0.466 92 Q N 0.840 120.639 119.800 -0.001 0.000 2.311 92 Q HA 0.192 4.532 4.340 0.000 0.000 0.203 92 Q C 2.165 178.172 176.000 0.013 0.000 0.954 92 Q CA 0.967 56.776 55.803 0.010 0.000 0.885 92 Q CB -0.303 28.447 28.738 0.019 0.000 0.963 92 Q HN 0.839 nan 8.270 nan 0.000 0.471 93 I N -4.002 116.555 120.570 -0.022 0.000 3.861 93 I HA 0.397 4.567 4.170 0.000 0.000 0.329 93 I C 0.688 176.735 176.117 -0.117 0.000 1.321 93 I CA 0.240 61.494 61.300 -0.077 0.000 1.126 93 I CB -0.216 37.674 38.000 -0.184 0.000 1.018 93 I HN 0.104 nan 8.210 nan 0.000 0.407 94 G N 1.908 110.677 108.800 -0.052 0.000 2.249 94 G HA2 -0.335 3.626 3.960 0.000 0.000 0.273 94 G HA3 -0.335 3.626 3.960 0.000 0.000 0.273 94 G C 0.259 175.122 174.900 -0.061 0.000 1.036 94 G CA 0.268 45.343 45.100 -0.042 0.000 0.824 94 G HN 0.674 nan 8.290 nan 0.000 0.504 95 C N 1.691 120.949 119.300 -0.070 0.000 2.593 95 C HA 0.818 5.278 4.460 0.000 0.000 0.409 95 C C 1.125 176.094 174.990 -0.036 0.000 1.304 95 C CA 0.675 59.655 59.018 -0.064 0.000 2.007 95 C CB -0.184 27.516 27.740 -0.067 0.000 2.614 95 C HN 1.178 nan 8.230 nan 0.000 0.585 96 T N 4.918 119.455 114.554 -0.028 0.000 2.906 96 T HA 0.553 4.903 4.350 0.000 0.000 0.295 96 T C -0.900 173.798 174.700 -0.002 0.000 1.075 96 T CA -0.805 61.286 62.100 -0.015 0.000 1.005 96 T CB 1.065 69.921 68.868 -0.020 0.000 1.136 96 T HN 0.691 nan 8.240 nan 0.000 0.498 97 L N 2.262 123.495 121.223 0.016 0.000 2.289 97 L HA 0.557 4.898 4.340 0.000 0.000 0.285 97 L C -0.194 176.712 176.870 0.061 0.000 1.049 97 L CA -0.794 54.079 54.840 0.056 0.000 0.804 97 L CB 1.010 43.126 42.059 0.094 0.000 1.195 97 L HN 0.755 nan 8.230 nan 0.000 0.428 98 N N 4.668 123.422 118.700 0.089 0.000 2.260 98 N HA 0.619 5.359 4.740 0.000 0.000 0.293 98 N C -1.305 174.303 175.510 0.163 0.000 1.058 98 N CA -0.350 52.723 53.050 0.037 0.000 0.824 98 N CB 2.772 41.255 38.487 -0.007 0.000 1.551 98 N HN 0.395 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574