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 2qi5_1_A 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.965 120.774 119.800 0.016 0.000 2.290 2 Q HA 0.658 4.999 4.340 0.001 0.000 0.259 2 Q C -1.022 174.991 176.000 0.022 0.000 0.941 2 Q CA -0.609 55.204 55.803 0.017 0.000 0.912 2 Q CB 0.887 29.641 28.738 0.026 0.000 1.244 2 Q HN 0.393 nan 8.270 nan 0.000 0.441 3 I N 4.069 124.647 120.570 0.014 0.000 2.389 3 I HA 0.276 4.446 4.170 0.001 0.000 0.288 3 I C 0.400 176.525 176.117 0.013 0.000 0.999 3 I CA -0.744 60.566 61.300 0.017 0.000 1.129 3 I CB 1.835 39.836 38.000 0.001 0.000 1.288 3 I HN 0.722 nan 8.210 nan 0.000 0.444 4 T N 3.528 118.109 114.554 0.044 0.000 2.788 4 T HA 0.510 4.860 4.350 0.001 0.000 0.280 4 T C 0.405 175.067 174.700 -0.063 0.000 0.984 4 T CA -0.559 61.549 62.100 0.013 0.000 0.972 4 T CB 1.340 70.317 68.868 0.181 0.000 1.039 4 T HN 0.493 nan 8.240 nan 0.000 0.530 5 L N -0.644 120.415 121.223 -0.274 0.000 3.168 5 L HA 0.337 4.677 4.340 0.001 0.000 0.277 5 L C 0.964 177.648 176.870 -0.310 0.000 1.245 5 L CA -0.562 54.118 54.840 -0.267 0.000 1.035 5 L CB -0.089 41.797 42.059 -0.288 0.000 1.399 5 L HN 0.755 nan 8.230 nan 0.000 0.580 6 W N 1.500 122.794 121.300 -0.010 0.000 2.425 6 W HA -0.056 4.605 4.660 0.002 0.000 0.277 6 W C 1.529 178.042 176.519 -0.011 0.000 1.231 6 W CA 0.687 58.025 57.345 -0.010 0.000 1.248 6 W CB -0.085 29.371 29.460 -0.007 0.000 1.117 6 W HN 0.063 nan 8.180 nan 0.000 0.568 7 K N 0.917 121.417 120.400 0.167 0.000 2.306 7 K HA 0.562 4.883 4.320 0.001 0.000 0.236 7 K C -0.213 176.406 176.600 0.032 0.000 1.013 7 K CA -1.099 55.243 56.287 0.091 0.000 0.857 7 K CB 0.384 32.938 32.500 0.089 0.000 1.214 7 K HN -0.036 nan 8.250 nan 0.000 0.449 8 R N 1.977 122.487 120.500 0.018 0.000 2.522 8 R HA 0.103 4.444 4.340 0.001 0.000 0.284 8 R C -1.870 174.430 176.300 -0.001 0.000 1.032 8 R CA -1.201 54.898 56.100 -0.002 0.000 1.049 8 R CB 0.420 30.718 30.300 -0.003 0.000 0.956 8 R HN 0.507 nan 8.270 nan 0.000 0.422 9 P HA 0.044 nan 4.420 nan 0.000 0.237 9 P C -0.708 176.587 177.300 -0.008 0.000 1.788 9 P CA 0.231 63.325 63.100 -0.011 0.000 1.061 9 P CB 0.051 31.737 31.700 -0.023 0.000 1.967 10 L N 2.632 123.854 121.223 -0.002 0.000 2.305 10 L HA 0.457 4.798 4.340 0.001 0.000 0.281 10 L C 0.847 177.719 176.870 0.002 0.000 1.085 10 L CA -0.748 54.091 54.840 -0.001 0.000 0.813 10 L CB 1.415 43.475 42.059 0.001 0.000 1.157 10 L HN 0.096 nan 8.230 nan 0.000 0.436 11 V N -0.766 119.149 119.914 0.001 0.000 3.130 11 V HA 0.574 4.695 4.120 0.001 0.000 0.310 11 V C -0.103 175.994 176.094 0.005 0.000 1.158 11 V CA -0.719 61.584 62.300 0.005 0.000 1.029 11 V CB 1.820 33.645 31.823 0.005 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.296 118.856 114.554 0.009 0.000 2.832 12 T HA 0.643 4.993 4.350 0.001 0.000 0.296 12 T C 0.026 174.732 174.700 0.010 0.000 0.968 12 T CA 0.149 62.253 62.100 0.008 0.000 1.107 12 T CB 0.402 69.275 68.868 0.009 0.000 0.916 12 T HN 0.936 nan 8.240 nan 0.000 0.517 13 I N 0.372 120.945 120.570 0.004 0.000 2.693 13 I HA 0.743 4.914 4.170 0.001 0.000 0.303 13 I C -0.359 175.758 176.117 -0.000 0.000 1.025 13 I CA -1.371 59.932 61.300 0.005 0.000 1.086 13 I CB 2.075 40.075 38.000 0.001 0.000 1.268 13 I HN 0.370 nan 8.210 nan 0.000 0.440 14 R N 5.285 125.786 120.500 0.001 0.000 2.437 14 R HA 0.746 5.086 4.340 0.001 0.000 0.310 14 R C -1.674 174.620 176.300 -0.010 0.000 0.955 14 R CA -0.709 55.388 56.100 -0.005 0.000 0.851 14 R CB 1.766 32.064 30.300 -0.003 0.000 1.161 14 R HN 0.909 nan 8.270 nan 0.000 0.446 15 I N 2.701 123.259 120.570 -0.020 0.000 2.644 15 I HA 0.314 4.485 4.170 0.001 0.000 0.291 15 I C 0.420 176.513 176.117 -0.040 0.000 1.180 15 I CA 0.007 61.288 61.300 -0.030 0.000 1.040 15 I CB 1.971 39.947 38.000 -0.039 0.000 1.255 15 I HN 0.874 nan 8.210 nan 0.000 0.422 16 G N 4.731 113.506 108.800 -0.042 0.000 2.361 16 G HA2 -0.148 3.812 3.960 0.001 0.000 0.294 16 G HA3 -0.148 3.812 3.960 0.001 0.000 0.294 16 G C 1.068 175.950 174.900 -0.031 0.000 1.004 16 G CA 0.664 45.738 45.100 -0.043 0.000 0.870 16 G HN 2.132 nan 8.290 nan 0.000 0.510 17 G N -1.928 106.859 108.800 -0.022 0.000 2.179 17 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 17 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 17 G C 0.235 175.125 174.900 -0.017 0.000 0.977 17 G CA 1.294 46.384 45.100 -0.017 0.000 0.641 17 G HN 1.289 nan 8.290 nan 0.000 0.533 18 Q N -0.358 119.429 119.800 -0.021 0.000 2.309 18 Q HA 0.715 5.056 4.340 0.001 0.000 0.264 18 Q C 0.007 175.996 176.000 -0.017 0.000 1.008 18 Q CA -0.906 54.885 55.803 -0.020 0.000 0.853 18 Q CB 1.062 29.785 28.738 -0.026 0.000 1.314 18 Q HN 0.328 nan 8.270 nan 0.000 0.448 19 L N 3.145 124.360 121.223 -0.013 0.000 2.312 19 L HA 0.502 4.843 4.340 0.001 0.000 0.281 19 L C -0.320 176.543 176.870 -0.012 0.000 1.070 19 L CA -0.166 54.668 54.840 -0.010 0.000 0.805 19 L CB 1.037 43.092 42.059 -0.006 0.000 1.174 19 L HN 0.531 nan 8.230 nan 0.000 0.434 20 K N 1.957 122.350 120.400 -0.011 0.000 2.512 20 K HA 0.449 4.770 4.320 0.001 0.000 0.263 20 K C -1.273 175.322 176.600 -0.008 0.000 0.966 20 K CA -1.001 55.279 56.287 -0.012 0.000 0.851 20 K CB 2.389 34.879 32.500 -0.017 0.000 1.395 20 K HN 0.332 nan 8.250 nan 0.000 0.440 21 E N 0.904 121.099 120.200 -0.008 0.000 2.216 21 E HA 0.567 4.918 4.350 0.001 0.000 0.279 21 E C -1.079 175.516 176.600 -0.008 0.000 0.997 21 E CA -0.521 55.876 56.400 -0.006 0.000 0.817 21 E CB 1.902 31.599 29.700 -0.004 0.000 1.096 21 E HN 0.651 nan 8.360 nan 0.000 0.393 22 A N 2.584 125.400 122.820 -0.007 0.000 2.539 22 A HA 0.552 4.873 4.320 0.001 0.000 0.296 22 A C -1.381 176.197 177.584 -0.011 0.000 1.073 22 A CA -0.738 51.293 52.037 -0.010 0.000 0.700 22 A CB 1.214 20.208 19.000 -0.010 0.000 1.296 22 A HN 0.437 nan 8.150 nan 0.000 0.405 23 L N 1.923 123.138 121.223 -0.014 0.000 2.265 23 L HA 0.511 4.851 4.340 0.001 0.000 0.288 23 L C -0.650 176.209 176.870 -0.019 0.000 1.058 23 L CA -0.213 54.617 54.840 -0.016 0.000 0.809 23 L CB 0.599 42.646 42.059 -0.019 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.214 126.425 121.223 -0.020 0.000 2.407 24 L HA 0.245 4.586 4.340 0.001 0.000 0.282 24 L C -0.366 176.488 176.870 -0.028 0.000 1.110 24 L CA 0.066 54.892 54.840 -0.024 0.000 0.863 24 L CB 0.097 42.140 42.059 -0.027 0.000 1.207 24 L HN 0.593 nan 8.230 nan 0.000 0.454 25 D N 2.043 122.427 120.400 -0.027 0.000 2.408 25 D HA 0.095 4.736 4.640 0.001 0.000 0.261 25 D C 1.192 177.476 176.300 -0.028 0.000 1.190 25 D CA -0.375 53.608 54.000 -0.029 0.000 0.910 25 D CB 1.374 42.157 40.800 -0.029 0.000 1.097 25 D HN 0.568 nan 8.370 nan 0.000 0.522 26 T N -0.401 114.135 114.554 -0.030 0.000 3.007 26 T HA 0.002 4.353 4.350 0.001 0.000 0.270 26 T C 1.723 176.408 174.700 -0.025 0.000 1.107 26 T CA 0.769 62.855 62.100 -0.024 0.000 1.118 26 T CB 0.027 68.881 68.868 -0.023 0.000 0.889 26 T HN 0.285 nan 8.240 nan 0.000 0.506 27 G N 0.658 109.439 108.800 -0.031 0.000 2.920 27 G HA2 0.483 4.444 3.960 0.001 0.000 0.208 27 G HA3 0.483 4.444 3.960 0.001 0.000 0.208 27 G C 0.408 175.289 174.900 -0.032 0.000 1.159 27 G CA 0.027 45.108 45.100 -0.033 0.000 0.784 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.371 123.173 122.820 -0.029 0.000 2.271 28 A HA 0.541 4.862 4.320 0.001 0.000 0.317 28 A C 0.643 178.216 177.584 -0.019 0.000 1.245 28 A CA -0.510 51.510 52.037 -0.028 0.000 0.857 28 A CB 0.943 19.927 19.000 -0.028 0.000 1.175 28 A HN 0.035 nan 8.150 nan 0.000 0.512 29 D N 0.952 121.341 120.400 -0.018 0.000 2.117 29 D HA -0.057 4.584 4.640 0.001 0.000 0.197 29 D C -0.019 176.280 176.300 -0.002 0.000 0.987 29 D CA 1.596 55.591 54.000 -0.007 0.000 0.829 29 D CB 0.217 41.014 40.800 -0.004 0.000 0.961 29 D HN 0.600 nan 8.370 nan 0.000 0.460 30 D N -0.572 119.825 120.400 -0.004 0.000 2.340 30 D HA 0.274 4.914 4.640 0.001 0.000 0.243 30 D C -0.338 175.962 176.300 0.000 0.000 0.988 30 D CA -0.279 53.723 54.000 0.004 0.000 0.959 30 D CB 1.567 42.372 40.800 0.008 0.000 1.226 30 D HN -0.262 nan 8.370 nan 0.000 0.509 31 T N 0.580 115.139 114.554 0.009 0.000 2.767 31 T HA 0.469 4.820 4.350 0.001 0.000 0.288 31 T C -0.248 174.458 174.700 0.010 0.000 0.963 31 T CA -0.469 61.635 62.100 0.006 0.000 1.019 31 T CB 0.759 69.633 68.868 0.011 0.000 0.923 31 T HN 0.036 nan 8.240 nan 0.000 0.468 32 V N 5.488 125.402 119.914 -0.001 0.000 2.525 32 V HA 0.508 4.629 4.120 0.001 0.000 0.299 32 V C -0.419 175.669 176.094 -0.010 0.000 1.034 32 V CA -0.902 61.396 62.300 -0.003 0.000 0.863 32 V CB 1.499 33.314 31.823 -0.012 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.645 123.862 121.223 -0.011 0.000 2.330 33 L HA 0.615 4.956 4.340 0.001 0.000 0.271 33 L C 0.436 177.289 176.870 -0.028 0.000 1.013 33 L CA -0.834 53.993 54.840 -0.022 0.000 0.816 33 L CB 1.994 44.036 42.059 -0.029 0.000 1.287 33 L HN 0.594 nan 8.230 nan 0.000 0.435 34 E N 0.688 120.869 120.200 -0.031 0.000 2.422 34 E HA 0.016 4.367 4.350 0.001 0.000 0.260 34 E C -0.563 176.011 176.600 -0.043 0.000 1.108 34 E CA -0.119 56.261 56.400 -0.033 0.000 0.943 34 E CB 0.405 30.088 29.700 -0.029 0.000 0.961 34 E HN 0.421 nan 8.360 nan 0.000 0.443 35 E N 1.778 121.951 120.200 -0.046 0.000 2.529 35 E HA -0.004 4.347 4.350 0.001 0.000 0.259 35 E C -0.033 176.533 176.600 -0.057 0.000 0.966 35 E CA 0.713 57.078 56.400 -0.057 0.000 0.937 35 E CB 0.170 29.837 29.700 -0.055 0.000 0.923 35 E HN 0.304 nan 8.360 nan 0.000 0.468 36 M N 0.602 120.159 119.600 -0.071 0.000 2.833 36 M HA 0.374 4.854 4.480 0.001 0.000 0.270 36 M C -1.581 174.665 176.300 -0.090 0.000 1.209 36 M CA -0.929 54.327 55.300 -0.074 0.000 0.826 36 M CB 1.562 34.113 32.600 -0.081 0.000 1.657 36 M HN 0.055 nan 8.290 nan 0.000 0.492 37 N N 0.646 119.297 118.700 -0.082 0.000 2.455 37 N HA 0.738 5.479 4.740 0.001 0.000 0.280 37 N C -1.603 173.809 175.510 -0.165 0.000 1.055 37 N CA -0.507 52.495 53.050 -0.080 0.000 0.961 37 N CB 1.487 39.956 38.487 -0.031 0.000 1.121 37 N HN 0.407 nan 8.380 nan 0.000 0.476 38 L N 2.610 123.668 121.223 -0.275 0.000 2.388 38 L HA 0.611 4.952 4.340 0.001 0.000 0.264 38 L C -2.118 174.651 176.870 -0.168 0.000 0.998 38 L CA -1.949 52.648 54.840 -0.405 0.000 0.817 38 L CB 2.152 43.616 42.059 -0.991 0.000 1.338 38 L HN 0.386 nan 8.230 nan 0.000 0.414 39 P HA 0.449 nan 4.420 nan 0.000 0.274 39 P C -0.083 177.332 177.300 0.192 0.000 1.237 39 P CA 0.182 63.325 63.100 0.073 0.000 0.793 39 P CB 1.186 32.909 31.700 0.038 0.000 0.977 40 G N -1.325 107.607 108.800 0.220 0.000 2.655 40 G HA2 0.320 4.281 3.960 0.001 0.000 0.680 40 G HA3 0.320 4.281 3.960 0.001 0.000 0.680 40 G C -0.643 174.422 174.900 0.274 0.000 1.302 40 G CA -0.295 44.944 45.100 0.231 0.000 0.872 40 G HN 0.687 nan 8.290 nan 0.000 0.540 41 K N 0.121 120.598 120.400 0.128 0.000 2.205 41 K HA 0.671 4.992 4.320 0.001 0.000 0.279 41 K C 0.455 177.003 176.600 -0.086 0.000 1.027 41 K CA 0.343 56.611 56.287 -0.031 0.000 0.932 41 K CB 0.617 33.060 32.500 -0.095 0.000 1.032 41 K HN 1.640 nan 8.250 nan 0.000 0.466 42 W N -0.650 120.463 121.300 -0.312 0.000 2.655 42 W HA 0.776 5.436 4.660 0.001 0.000 0.358 42 W C -0.200 176.157 176.519 -0.269 0.000 1.100 42 W CA -0.889 56.131 57.345 -0.541 0.000 1.195 42 W CB 0.462 29.305 29.460 -1.029 0.000 1.403 42 W HN 0.735 nan 8.180 nan 0.000 0.589 43 K N 1.980 122.409 120.400 0.049 0.000 2.221 43 K HA 0.595 4.916 4.320 0.001 0.000 0.258 43 K C -3.000 173.758 176.600 0.263 0.000 0.944 43 K CA -1.871 54.430 56.287 0.024 0.000 0.823 43 K CB 0.745 33.243 32.500 -0.004 0.000 1.113 43 K HN 0.289 nan 8.250 nan 0.000 0.431 44 P HA 0.369 nan 4.420 nan 0.000 0.268 44 P C -0.393 176.995 177.300 0.147 0.000 1.204 44 P CA 0.016 63.293 63.100 0.296 0.000 0.768 44 P CB 0.962 32.801 31.700 0.232 0.000 0.842 45 K N 2.008 122.483 120.400 0.124 0.000 2.533 45 K HA 0.782 5.103 4.320 0.001 0.000 0.272 45 K C -1.039 175.616 176.600 0.091 0.000 0.985 45 K CA -0.676 55.665 56.287 0.090 0.000 0.876 45 K CB 1.423 33.970 32.500 0.079 0.000 1.452 45 K HN 0.459 nan 8.250 nan 0.000 0.439 46 M N 1.766 121.430 119.600 0.106 0.000 2.465 46 M HA 0.715 5.196 4.480 0.001 0.000 0.316 46 M C -0.439 175.981 176.300 0.199 0.000 1.121 46 M CA -1.079 54.315 55.300 0.157 0.000 0.934 46 M CB 1.657 34.361 32.600 0.172 0.000 1.692 46 M HN 0.781 nan 8.290 nan 0.000 0.444 47 I N -1.138 119.536 120.570 0.173 0.000 2.934 47 I HA 1.060 5.230 4.170 0.001 0.000 0.306 47 I C -0.556 175.434 176.117 -0.211 0.000 1.110 47 I CA -0.795 60.540 61.300 0.057 0.000 1.019 47 I CB 2.378 40.372 38.000 -0.010 0.000 1.227 47 I HN 0.674 nan 8.210 nan 0.000 0.434 48 G N 1.155 109.590 108.800 -0.608 0.000 2.574 48 G HA2 0.813 4.774 3.960 0.001 0.000 0.299 48 G HA3 0.813 4.774 3.960 0.001 0.000 0.299 48 G C -0.876 173.669 174.900 -0.591 0.000 1.298 48 G CA -0.473 43.882 45.100 -1.241 0.000 0.952 48 G HN 1.141 nan 8.290 nan 0.000 0.477 49 G N -0.868 107.653 108.800 -0.466 0.000 2.793 49 G HA2 0.471 4.431 3.960 0.001 0.000 0.248 49 G HA3 0.471 4.431 3.960 0.001 0.000 0.248 49 G C -0.899 173.896 174.900 -0.175 0.000 1.198 49 G CA -0.853 44.101 45.100 -0.243 0.000 0.865 49 G HN 0.692 nan 8.290 nan 0.000 0.534 50 I N 1.677 122.182 120.570 -0.107 0.000 2.556 50 I HA 0.337 4.508 4.170 0.001 0.000 0.284 50 I C 1.492 177.572 176.117 -0.061 0.000 1.114 50 I CA 1.923 63.183 61.300 -0.068 0.000 1.418 50 I CB 0.989 38.960 38.000 -0.049 0.000 1.394 50 I HN 1.171 nan 8.210 nan 0.000 0.552 51 G N 3.698 112.477 108.800 -0.036 0.000 2.234 51 G HA2 -0.068 3.893 3.960 0.001 0.000 0.235 51 G HA3 -0.068 3.893 3.960 0.001 0.000 0.235 51 G C 0.489 175.390 174.900 0.002 0.000 0.997 51 G CA -0.188 44.903 45.100 -0.016 0.000 0.623 51 G HN 1.483 nan 8.290 nan 0.000 0.514 52 G N -1.187 107.598 108.800 -0.025 0.000 2.295 52 G HA2 0.400 4.361 3.960 0.001 0.000 0.195 52 G HA3 0.400 4.361 3.960 0.001 0.000 0.195 52 G C -0.691 174.166 174.900 -0.071 0.000 1.269 52 G CA -0.110 45.029 45.100 0.065 0.000 1.170 52 G HN 1.090 nan 8.290 nan 0.000 0.511 53 F N 1.036 120.986 119.950 -0.000 0.000 2.492 53 F HA 0.821 5.348 4.527 0.000 0.000 0.327 53 F C 0.970 176.770 175.800 -0.000 0.000 1.079 53 F CA -0.425 57.575 58.000 0.001 0.000 0.967 53 F CB 1.843 40.845 39.000 0.003 0.000 1.169 53 F HN 0.650 nan 8.300 nan 0.000 0.472 54 I N -1.061 119.588 120.570 0.132 0.000 2.892 54 I HA 0.621 4.791 4.170 0.001 0.000 0.306 54 I C -1.348 174.824 176.117 0.091 0.000 1.078 54 I CA -1.232 60.117 61.300 0.082 0.000 1.032 54 I CB 2.317 40.331 38.000 0.022 0.000 1.229 54 I HN 0.390 nan 8.210 nan 0.000 0.435 55 K N 3.326 123.762 120.400 0.060 0.000 2.201 55 K HA 0.614 4.934 4.320 0.001 0.000 0.278 55 K C -0.555 176.053 176.600 0.013 0.000 1.027 55 K CA -0.634 55.683 56.287 0.050 0.000 0.909 55 K CB 1.877 34.404 32.500 0.045 0.000 1.062 55 K HN 0.577 nan 8.250 nan 0.000 0.465 56 V N -0.248 119.674 119.914 0.014 0.000 3.126 56 V HA 0.580 4.701 4.120 0.001 0.000 0.314 56 V C -0.732 175.330 176.094 -0.054 0.000 1.138 56 V CA -1.367 60.916 62.300 -0.029 0.000 1.034 56 V CB 1.894 33.716 31.823 -0.001 0.000 1.075 56 V HN 0.663 nan 8.190 nan 0.000 0.442 57 R N 1.466 121.874 120.500 -0.153 0.000 2.295 57 R HA 0.460 4.801 4.340 0.001 0.000 0.324 57 R C -0.637 175.631 176.300 -0.054 0.000 0.968 57 R CA -0.405 55.562 56.100 -0.222 0.000 0.837 57 R CB 1.718 31.524 30.300 -0.823 0.000 1.133 57 R HN 0.885 nan 8.270 nan 0.000 0.450 58 Q N 3.574 123.389 119.800 0.026 0.000 2.322 58 Q HA 0.171 4.512 4.340 0.001 0.000 0.256 58 Q C -1.374 174.597 176.000 -0.049 0.000 0.960 58 Q CA -0.342 55.484 55.803 0.039 0.000 0.934 58 Q CB 0.649 29.424 28.738 0.060 0.000 1.200 58 Q HN 0.510 nan 8.270 nan 0.000 0.435 59 Y N 2.552 122.921 120.300 0.115 0.000 2.341 59 Y HA 0.299 4.849 4.550 0.001 0.000 0.337 59 Y C -0.193 175.750 175.900 0.072 0.000 1.014 59 Y CA -0.696 57.471 58.100 0.111 0.000 1.111 59 Y CB 1.465 39.976 38.460 0.085 0.000 1.194 59 Y HN 0.597 nan 8.280 nan 0.000 0.462 60 D N 2.717 123.234 120.400 0.194 0.000 2.217 60 D HA 0.180 4.821 4.640 0.001 0.000 0.248 60 D C -0.364 176.003 176.300 0.112 0.000 1.008 60 D CA -0.203 53.871 54.000 0.123 0.000 0.914 60 D CB 1.267 42.114 40.800 0.078 0.000 1.182 60 D HN 0.459 nan 8.370 nan 0.000 0.451 61 Q N 0.274 120.122 119.800 0.080 0.000 2.463 61 Q HA -0.162 4.178 4.340 0.001 0.000 0.299 61 Q C -0.684 175.352 176.000 0.060 0.000 1.353 61 Q CA 0.619 56.458 55.803 0.061 0.000 0.828 61 Q CB -1.234 27.535 28.738 0.053 0.000 1.157 61 Q HN 0.400 nan 8.270 nan 0.000 0.436 62 I N 1.296 121.903 120.570 0.061 0.000 2.321 62 I HA 0.299 4.470 4.170 0.001 0.000 0.291 62 I C -1.927 174.203 176.117 0.023 0.000 0.998 62 I CA -2.556 58.768 61.300 0.040 0.000 1.227 62 I CB 1.079 39.099 38.000 0.033 0.000 1.368 62 I HN -0.131 nan 8.210 nan 0.000 0.466 63 P HA 0.365 nan 4.420 nan 0.000 0.276 63 P C -0.581 176.722 177.300 0.004 0.000 1.235 63 P CA 0.054 63.161 63.100 0.011 0.000 0.772 63 P CB 0.685 32.390 31.700 0.008 0.000 0.871 64 I N 1.903 122.478 120.570 0.009 0.000 2.569 64 I HA 0.288 4.458 4.170 0.001 0.000 0.290 64 I C 0.131 176.259 176.117 0.018 0.000 1.088 64 I CA -0.784 60.520 61.300 0.007 0.000 1.047 64 I CB 2.550 40.554 38.000 0.006 0.000 1.237 64 I HN 0.254 nan 8.210 nan 0.000 0.421 65 E N 6.868 127.078 120.200 0.016 0.000 2.134 65 E HA 0.517 4.867 4.350 0.001 0.000 0.278 65 E C -1.254 175.368 176.600 0.037 0.000 0.959 65 E CA -0.507 55.910 56.400 0.029 0.000 0.783 65 E CB 1.148 30.859 29.700 0.017 0.000 1.095 65 E HN 0.455 nan 8.360 nan 0.000 0.399 66 I N 4.995 125.602 120.570 0.062 0.000 2.359 66 I HA 0.166 4.336 4.170 0.001 0.000 0.284 66 I C -0.075 176.096 176.117 0.090 0.000 1.018 66 I CA -0.708 60.624 61.300 0.054 0.000 1.173 66 I CB 1.327 39.348 38.000 0.035 0.000 1.326 66 I HN 0.763 nan 8.210 nan 0.000 0.462 67 C N 5.703 125.046 119.300 0.071 0.000 4.268 67 C HA -0.186 4.274 4.460 0.001 0.000 0.299 67 C C 1.593 176.687 174.990 0.174 0.000 1.429 67 C CA 0.805 59.879 59.018 0.094 0.000 2.018 67 C CB -2.235 25.547 27.740 0.070 0.000 1.277 67 C HN 1.306 nan 8.230 nan 0.000 0.767 68 G N -0.683 108.183 108.800 0.109 0.000 2.176 68 G HA2 -0.215 3.745 3.960 0.001 0.000 0.253 68 G HA3 -0.215 3.745 3.960 0.001 0.000 0.253 68 G C -0.118 174.756 174.900 -0.044 0.000 0.979 68 G CA 0.572 45.695 45.100 0.038 0.000 0.641 68 G HN 0.959 nan 8.290 nan 0.000 0.530 69 H N 0.900 119.971 119.070 0.001 0.000 2.481 69 H HA 0.605 5.161 4.556 0.001 0.000 0.333 69 H C 0.565 175.894 175.328 0.002 0.000 1.066 69 H CA 0.078 56.127 56.048 0.002 0.000 1.209 69 H CB 1.466 31.230 29.762 0.003 0.000 1.445 69 H HN 0.543 nan 8.280 nan 0.000 0.488 70 K N 1.693 122.135 120.400 0.070 0.000 2.249 70 K HA 0.667 4.987 4.320 0.001 0.000 0.280 70 K C -0.358 176.275 176.600 0.055 0.000 1.033 70 K CA -0.121 56.193 56.287 0.045 0.000 0.946 70 K CB 0.923 33.433 32.500 0.016 0.000 1.005 70 K HN 0.752 nan 8.250 nan 0.000 0.469 71 A N 1.254 124.099 122.820 0.042 0.000 2.515 71 A HA 0.891 5.212 4.320 0.001 0.000 0.296 71 A C -1.024 176.576 177.584 0.027 0.000 1.094 71 A CA -0.695 51.363 52.037 0.035 0.000 0.718 71 A CB 1.122 20.142 19.000 0.033 0.000 1.307 71 A HN 0.743 nan 8.150 nan 0.000 0.408 72 I N 1.200 121.786 120.570 0.026 0.000 2.529 72 I HA 0.610 4.781 4.170 0.001 0.000 0.284 72 I C 0.343 176.478 176.117 0.030 0.000 1.088 72 I CA -0.141 61.175 61.300 0.026 0.000 1.062 72 I CB 1.938 39.952 38.000 0.025 0.000 1.218 72 I HN 0.944 nan 8.210 nan 0.000 0.442 73 G N 3.132 111.953 108.800 0.035 0.000 2.650 73 G HA2 0.416 4.377 3.960 0.001 0.000 0.310 73 G HA3 0.416 4.377 3.960 0.001 0.000 0.310 73 G C -1.210 173.722 174.900 0.053 0.000 1.270 73 G CA -0.416 44.707 45.100 0.039 0.000 0.810 73 G HN 0.251 nan 8.290 nan 0.000 0.493 74 T N 0.511 115.097 114.554 0.054 0.000 2.814 74 T HA 0.484 4.835 4.350 0.001 0.000 0.297 74 T C -0.279 174.465 174.700 0.073 0.000 0.956 74 T CA 0.138 62.282 62.100 0.072 0.000 1.123 74 T CB 1.090 69.995 68.868 0.061 0.000 0.902 74 T HN 0.469 nan 8.240 nan 0.000 0.528 75 V N 5.635 125.613 119.914 0.108 0.000 2.483 75 V HA 0.406 4.527 4.120 0.001 0.000 0.297 75 V C -0.136 176.045 176.094 0.146 0.000 1.027 75 V CA -0.881 61.476 62.300 0.096 0.000 0.855 75 V CB 1.495 33.356 31.823 0.065 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.424 76 L N 5.077 126.356 121.223 0.094 0.000 2.325 76 L HA 0.710 5.051 4.340 0.001 0.000 0.279 76 L C -0.572 176.338 176.870 0.066 0.000 1.054 76 L CA -0.760 54.133 54.840 0.089 0.000 0.804 76 L CB 1.719 43.806 42.059 0.047 0.000 1.200 76 L HN 0.327 nan 8.230 nan 0.000 0.436 77 V N 1.754 121.706 119.914 0.063 0.000 2.531 77 V HA 0.930 5.051 4.120 0.001 0.000 0.301 77 V C 0.289 176.353 176.094 -0.049 0.000 1.034 77 V CA -0.208 62.098 62.300 0.010 0.000 0.865 77 V CB 1.372 33.218 31.823 0.039 0.000 0.995 77 V HN 1.030 nan 8.190 nan 0.000 0.424 78 G N 5.109 113.880 108.800 -0.049 0.000 2.341 78 G HA2 0.422 4.383 3.960 0.001 0.000 0.299 78 G HA3 0.422 4.383 3.960 0.001 0.000 0.299 78 G C -3.081 171.794 174.900 -0.041 0.000 1.274 78 G CA -0.441 44.624 45.100 -0.058 0.000 0.853 78 G HN 0.376 nan 8.290 nan 0.000 0.493 79 P HA 0.176 nan 4.420 nan 0.000 0.237 79 P C 0.444 177.730 177.300 -0.023 0.000 1.723 79 P CA 0.254 63.339 63.100 -0.026 0.000 0.882 79 P CB -0.309 31.379 31.700 -0.019 0.000 1.810 80 T N 1.547 116.086 114.554 -0.026 0.000 2.930 80 T HA 0.159 4.510 4.350 0.001 0.000 0.306 80 T C -1.257 173.428 174.700 -0.024 0.000 1.045 80 T CA -1.246 60.838 62.100 -0.027 0.000 1.134 80 T CB 0.345 69.196 68.868 -0.027 0.000 0.961 80 T HN 0.015 nan 8.240 nan 0.000 0.545 81 P HA 0.117 nan 4.420 nan 0.000 0.222 81 P C -0.125 177.163 177.300 -0.020 0.000 1.147 81 P CA 0.371 63.458 63.100 -0.021 0.000 0.790 81 P CB 0.232 31.919 31.700 -0.022 0.000 0.780 82 V N -0.971 118.930 119.914 -0.022 0.000 3.120 82 V HA 0.332 4.452 4.120 0.001 0.000 0.303 82 V C -1.431 174.651 176.094 -0.021 0.000 1.238 82 V CA -1.162 61.126 62.300 -0.020 0.000 1.008 82 V CB 2.185 33.996 31.823 -0.019 0.000 1.064 82 V HN -0.260 nan 8.190 nan 0.000 0.434 83 N N 4.445 123.134 118.700 -0.019 0.000 2.440 83 N HA 0.347 5.088 4.740 0.001 0.000 0.265 83 N C -0.678 174.822 175.510 -0.018 0.000 1.239 83 N CA 0.533 53.572 53.050 -0.019 0.000 0.909 83 N CB 0.535 39.011 38.487 -0.018 0.000 1.066 83 N HN 0.577 nan 8.380 nan 0.000 0.474 84 I N 3.503 124.062 120.570 -0.018 0.000 2.418 84 I HA 0.266 4.436 4.170 0.001 0.000 0.287 84 I C -0.283 175.825 176.117 -0.014 0.000 1.008 84 I CA -0.740 60.549 61.300 -0.018 0.000 1.104 84 I CB 1.547 39.533 38.000 -0.022 0.000 1.264 84 I HN 0.160 nan 8.210 nan 0.000 0.438 85 I N 5.824 126.385 120.570 -0.014 0.000 2.297 85 I HA 0.365 4.536 4.170 0.001 0.000 0.291 85 I C 0.832 176.942 176.117 -0.013 0.000 1.033 85 I CA 0.049 61.343 61.300 -0.011 0.000 1.253 85 I CB 0.555 38.549 38.000 -0.011 0.000 1.396 85 I HN 0.583 nan 8.210 nan 0.000 0.476 86 G N 5.734 114.529 108.800 -0.009 0.000 2.613 86 G HA2 0.409 4.370 3.960 0.001 0.000 0.303 86 G HA3 0.409 4.370 3.960 0.001 0.000 0.303 86 G C 0.850 175.746 174.900 -0.007 0.000 1.312 86 G CA -0.547 44.547 45.100 -0.010 0.000 1.036 86 G HN 0.552 nan 8.290 nan 0.000 0.513 87 R N 0.113 120.609 120.500 -0.006 0.000 2.152 87 R HA -0.134 4.207 4.340 0.001 0.000 0.232 87 R C 2.406 178.707 176.300 0.001 0.000 1.117 87 R CA 1.438 57.536 56.100 -0.004 0.000 0.981 87 R CB -0.162 30.135 30.300 -0.004 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.238 119.941 118.700 0.005 0.000 2.205 88 N HA -0.197 4.544 4.740 0.001 0.000 0.186 88 N C 1.550 177.066 175.510 0.011 0.000 1.015 88 N CA 1.497 54.554 53.050 0.011 0.000 0.862 88 N CB -0.279 38.218 38.487 0.016 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.268 120.960 121.223 0.009 0.000 2.470 89 L HA 0.219 4.559 4.340 0.001 0.000 0.219 89 L C 2.448 179.319 176.870 0.002 0.000 1.071 89 L CA -0.001 54.845 54.840 0.009 0.000 0.850 89 L CB -0.164 41.901 42.059 0.011 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.315 121.534 121.223 -0.006 0.000 2.083 90 L HA -0.192 4.149 4.340 0.001 0.000 0.209 90 L C 2.847 179.708 176.870 -0.015 0.000 1.083 90 L CA 2.014 56.844 54.840 -0.017 0.000 0.752 90 L CB -0.970 41.078 42.059 -0.019 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.446 111.105 114.554 -0.005 0.000 2.788 91 T HA -0.222 4.128 4.350 0.001 0.000 0.268 91 T C 1.764 176.467 174.700 0.005 0.000 1.044 91 T CA 0.979 63.078 62.100 -0.001 0.000 1.139 91 T CB -0.291 68.579 68.868 0.003 0.000 0.867 91 T HN 0.378 nan 8.240 nan 0.000 0.454 92 Q N 1.001 120.807 119.800 0.010 0.000 2.170 92 Q HA 0.039 4.380 4.340 0.001 0.000 0.203 92 Q C 2.384 178.402 176.000 0.031 0.000 0.976 92 Q CA 1.510 57.326 55.803 0.021 0.000 0.858 92 Q CB -0.468 28.285 28.738 0.025 0.000 0.907 92 Q HN 0.862 nan 8.270 nan 0.000 0.433 93 I N -3.926 116.654 120.570 0.016 0.000 3.793 93 I HA 0.332 4.502 4.170 0.001 0.000 0.315 93 I C 0.869 176.965 176.117 -0.034 0.000 1.275 93 I CA 0.564 61.870 61.300 0.010 0.000 1.214 93 I CB -0.029 37.946 38.000 -0.042 0.000 1.018 93 I HN 0.144 nan 8.210 nan 0.000 0.439 94 G N 1.284 110.074 108.800 -0.017 0.000 2.147 94 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 94 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 94 G C 0.243 175.118 174.900 -0.042 0.000 1.005 94 G CA 0.054 45.144 45.100 -0.017 0.000 0.713 94 G HN 0.594 nan 8.290 nan 0.000 0.515 95 C N 2.100 121.368 119.300 -0.053 0.000 2.585 95 C HA 0.777 5.238 4.460 0.001 0.000 0.406 95 C C 1.197 176.170 174.990 -0.028 0.000 1.312 95 C CA 0.847 59.832 59.018 -0.054 0.000 1.924 95 C CB -0.456 27.247 27.740 -0.061 0.000 2.578 95 C HN 1.072 nan 8.230 nan 0.000 0.580 96 T N 4.542 119.083 114.554 -0.022 0.000 2.901 96 T HA 0.620 4.970 4.350 0.001 0.000 0.293 96 T C -0.819 173.885 174.700 0.006 0.000 1.084 96 T CA -0.827 61.270 62.100 -0.006 0.000 1.008 96 T CB 0.978 69.842 68.868 -0.007 0.000 1.170 96 T HN 0.594 nan 8.240 nan 0.000 0.509 97 L N 1.949 123.188 121.223 0.028 0.000 2.325 97 L HA 0.567 4.908 4.340 0.001 0.000 0.279 97 L C 0.084 177.008 176.870 0.090 0.000 1.054 97 L CA -0.829 54.051 54.840 0.066 0.000 0.804 97 L CB 0.936 43.053 42.059 0.097 0.000 1.200 97 L HN 0.676 nan 8.230 nan 0.000 0.436 98 N N 3.366 122.140 118.700 0.124 0.000 2.336 98 N HA 0.618 5.359 4.740 0.001 0.000 0.290 98 N C -1.257 174.384 175.510 0.218 0.000 1.058 98 N CA -0.335 52.764 53.050 0.082 0.000 0.865 98 N CB 2.812 41.312 38.487 0.022 0.000 1.581 98 N HN 0.403 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.937 119.950 -0.021 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 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574