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 2qd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.939 120.746 119.800 0.013 0.000 2.348 2 Q HA 0.639 4.978 4.340 -0.001 0.000 0.265 2 Q C -1.075 174.932 176.000 0.011 0.000 0.998 2 Q CA -0.615 55.193 55.803 0.008 0.000 0.831 2 Q CB 0.888 29.634 28.738 0.013 0.000 1.251 2 Q HN 0.387 nan 8.270 nan 0.000 0.456 3 I N 4.195 124.765 120.570 -0.001 0.000 2.339 3 I HA 0.260 4.430 4.170 -0.001 0.000 0.290 3 I C 0.594 176.700 176.117 -0.018 0.000 0.994 3 I CA -0.678 60.623 61.300 0.001 0.000 1.191 3 I CB 1.627 39.624 38.000 -0.006 0.000 1.343 3 I HN 0.689 nan 8.210 nan 0.000 0.458 4 T N 3.571 118.121 114.554 -0.006 0.000 2.788 4 T HA 0.457 4.806 4.350 -0.001 0.000 0.280 4 T C 0.471 175.108 174.700 -0.104 0.000 0.984 4 T CA -0.566 61.484 62.100 -0.083 0.000 0.972 4 T CB 1.280 70.119 68.868 -0.048 0.000 1.039 4 T HN 0.488 nan 8.240 nan 0.000 0.530 5 L N -0.460 120.607 121.223 -0.259 0.000 3.014 5 L HA 0.329 4.668 4.340 -0.001 0.000 0.263 5 L C 1.175 177.961 176.870 -0.141 0.000 1.207 5 L CA -0.554 54.175 54.840 -0.185 0.000 1.017 5 L CB -0.176 41.761 42.059 -0.204 0.000 1.360 5 L HN 0.771 nan 8.230 nan 0.000 0.560 6 W N 0.823 122.118 121.300 -0.009 0.000 2.374 6 W HA -0.089 4.571 4.660 -0.001 0.000 0.288 6 W C 1.165 177.679 176.519 -0.010 0.000 1.218 6 W CA 0.344 57.683 57.345 -0.009 0.000 1.245 6 W CB 0.224 29.680 29.460 -0.006 0.000 1.126 6 W HN -0.051 nan 8.180 nan 0.000 0.545 7 K N 0.049 120.571 120.400 0.204 0.000 2.395 7 K HA 0.384 4.704 4.320 -0.001 0.000 0.245 7 K C -0.351 176.284 176.600 0.059 0.000 1.017 7 K CA -1.272 55.084 56.287 0.114 0.000 0.852 7 K CB 0.759 33.318 32.500 0.098 0.000 1.311 7 K HN -0.201 nan 8.250 nan 0.000 0.452 8 R N 2.036 122.559 120.500 0.038 0.000 2.522 8 R HA 0.056 4.396 4.340 -0.001 0.000 0.284 8 R C -1.859 174.450 176.300 0.015 0.000 1.032 8 R CA -0.984 55.127 56.100 0.017 0.000 1.049 8 R CB -0.069 30.238 30.300 0.012 0.000 0.956 8 R HN 0.251 nan 8.270 nan 0.000 0.422 9 P HA 0.078 nan 4.420 nan 0.000 0.238 9 P C -0.786 176.514 177.300 0.000 0.000 1.794 9 P CA 0.125 63.226 63.100 0.001 0.000 1.088 9 P CB 0.197 31.890 31.700 -0.011 0.000 1.923 10 L N 3.289 124.516 121.223 0.007 0.000 2.312 10 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 10 L C 0.877 177.751 176.870 0.008 0.000 1.070 10 L CA -0.795 54.048 54.840 0.006 0.000 0.805 10 L CB 1.584 43.647 42.059 0.008 0.000 1.174 10 L HN 0.131 nan 8.230 nan 0.000 0.434 11 V N -0.868 119.050 119.914 0.006 0.000 3.130 11 V HA 0.600 4.720 4.120 -0.001 0.000 0.310 11 V C -0.153 175.947 176.094 0.009 0.000 1.158 11 V CA -0.677 61.629 62.300 0.010 0.000 1.029 11 V CB 1.893 33.722 31.823 0.010 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.076 118.638 114.554 0.013 0.000 2.817 12 T HA 0.674 5.024 4.350 -0.001 0.000 0.293 12 T C 0.004 174.712 174.700 0.014 0.000 0.964 12 T CA 0.104 62.211 62.100 0.011 0.000 1.085 12 T CB 0.511 69.386 68.868 0.012 0.000 0.921 12 T HN 0.947 nan 8.240 nan 0.000 0.502 13 I N -0.264 120.311 120.570 0.008 0.000 2.846 13 I HA 0.761 4.931 4.170 -0.001 0.000 0.307 13 I C -0.668 175.450 176.117 0.002 0.000 1.053 13 I CA -1.272 60.032 61.300 0.008 0.000 1.050 13 I CB 2.199 40.201 38.000 0.003 0.000 1.239 13 I HN 0.348 nan 8.210 nan 0.000 0.439 14 K N 4.965 125.366 120.400 0.002 0.000 2.413 14 K HA 0.690 5.010 4.320 -0.001 0.000 0.257 14 K C -1.746 174.848 176.600 -0.010 0.000 0.946 14 K CA -0.707 55.577 56.287 -0.005 0.000 0.823 14 K CB 2.057 34.555 32.500 -0.003 0.000 1.109 14 K HN 0.809 nan 8.250 nan 0.000 0.427 15 I N 2.477 123.034 120.570 -0.021 0.000 2.644 15 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 15 I C 0.264 176.354 176.117 -0.045 0.000 1.180 15 I CA 0.047 61.328 61.300 -0.033 0.000 1.040 15 I CB 1.765 39.742 38.000 -0.039 0.000 1.255 15 I HN 0.860 nan 8.210 nan 0.000 0.422 16 G N 4.645 113.415 108.800 -0.051 0.000 2.283 16 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.280 16 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.280 16 G C 1.063 175.938 174.900 -0.041 0.000 1.029 16 G CA 0.582 45.647 45.100 -0.059 0.000 0.840 16 G HN 2.142 nan 8.290 nan 0.000 0.505 17 G N -2.127 106.656 108.800 -0.029 0.000 2.184 17 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 17 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 17 G C 0.240 175.128 174.900 -0.020 0.000 0.975 17 G CA 1.149 46.236 45.100 -0.021 0.000 0.642 17 G HN 1.191 nan 8.290 nan 0.000 0.536 18 Q N -0.442 119.343 119.800 -0.025 0.000 2.274 18 Q HA 0.700 5.040 4.340 -0.001 0.000 0.260 18 Q C 0.090 176.079 176.000 -0.018 0.000 0.974 18 Q CA -0.796 54.993 55.803 -0.022 0.000 0.876 18 Q CB 1.894 30.615 28.738 -0.029 0.000 1.297 18 Q HN 0.334 nan 8.270 nan 0.000 0.446 19 L N 2.334 123.549 121.223 -0.013 0.000 2.305 19 L HA 0.455 4.795 4.340 -0.001 0.000 0.281 19 L C -0.084 176.779 176.870 -0.011 0.000 1.085 19 L CA -0.065 54.769 54.840 -0.009 0.000 0.813 19 L CB 0.508 42.564 42.059 -0.006 0.000 1.157 19 L HN 0.428 nan 8.230 nan 0.000 0.436 20 K N 2.134 122.528 120.400 -0.009 0.000 2.512 20 K HA 0.463 4.782 4.320 -0.001 0.000 0.263 20 K C -1.239 175.358 176.600 -0.005 0.000 0.966 20 K CA -1.049 55.232 56.287 -0.010 0.000 0.851 20 K CB 2.430 34.922 32.500 -0.015 0.000 1.395 20 K HN 0.337 nan 8.250 nan 0.000 0.440 21 E N 0.828 121.025 120.200 -0.005 0.000 2.216 21 E HA 0.585 4.935 4.350 -0.001 0.000 0.279 21 E C -1.039 175.558 176.600 -0.004 0.000 0.997 21 E CA -0.474 55.924 56.400 -0.002 0.000 0.817 21 E CB 1.915 31.614 29.700 -0.001 0.000 1.096 21 E HN 0.667 nan 8.360 nan 0.000 0.393 22 A N 2.990 125.809 122.820 -0.003 0.000 2.572 22 A HA 0.577 4.897 4.320 -0.001 0.000 0.295 22 A C -1.078 176.503 177.584 -0.004 0.000 1.072 22 A CA -0.707 51.328 52.037 -0.005 0.000 0.691 22 A CB 1.051 20.048 19.000 -0.005 0.000 1.291 22 A HN 0.516 nan 8.150 nan 0.000 0.404 23 L N 1.755 122.974 121.223 -0.007 0.000 2.290 23 L HA 0.318 4.658 4.340 -0.001 0.000 0.284 23 L C -0.530 176.334 176.870 -0.011 0.000 1.078 23 L CA -0.420 54.415 54.840 -0.008 0.000 0.815 23 L CB 0.992 43.045 42.059 -0.010 0.000 1.162 23 L HN 0.599 nan 8.230 nan 0.000 0.435 24 L N 4.109 125.324 121.223 -0.013 0.000 2.407 24 L HA 0.147 4.487 4.340 -0.001 0.000 0.282 24 L C -0.251 176.607 176.870 -0.019 0.000 1.110 24 L CA 0.122 54.952 54.840 -0.018 0.000 0.863 24 L CB 0.144 42.190 42.059 -0.022 0.000 1.207 24 L HN 0.523 nan 8.230 nan 0.000 0.454 25 D N 1.985 122.374 120.400 -0.018 0.000 2.446 25 D HA 0.099 4.739 4.640 -0.001 0.000 0.251 25 D C 1.219 177.508 176.300 -0.019 0.000 1.137 25 D CA -0.385 53.604 54.000 -0.020 0.000 0.890 25 D CB 1.427 42.216 40.800 -0.019 0.000 1.071 25 D HN 0.557 nan 8.370 nan 0.000 0.528 26 T N -0.263 114.279 114.554 -0.020 0.000 3.007 26 T HA -0.001 4.349 4.350 -0.001 0.000 0.270 26 T C 1.686 176.377 174.700 -0.016 0.000 1.107 26 T CA 0.762 62.852 62.100 -0.016 0.000 1.118 26 T CB 0.044 68.903 68.868 -0.013 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.606 109.393 108.800 -0.021 0.000 2.985 27 G HA2 0.494 4.453 3.960 -0.001 0.000 0.209 27 G HA3 0.494 4.453 3.960 -0.001 0.000 0.209 27 G C 0.444 175.330 174.900 -0.023 0.000 1.165 27 G CA 0.011 45.097 45.100 -0.023 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.522 123.330 122.820 -0.020 0.000 2.260 28 A HA 0.516 4.835 4.320 -0.001 0.000 0.314 28 A C 0.729 178.306 177.584 -0.011 0.000 1.257 28 A CA -0.483 51.543 52.037 -0.018 0.000 0.871 28 A CB 0.761 19.750 19.000 -0.017 0.000 1.166 28 A HN 0.059 nan 8.150 nan 0.000 0.522 29 D N 1.019 121.414 120.400 -0.008 0.000 2.144 29 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 29 D C -0.092 176.212 176.300 0.005 0.000 0.978 29 D CA 1.537 55.537 54.000 0.000 0.000 0.833 29 D CB 0.234 41.037 40.800 0.004 0.000 0.961 29 D HN 0.598 nan 8.370 nan 0.000 0.470 30 D N -0.550 119.853 120.400 0.006 0.000 2.350 30 D HA 0.252 4.892 4.640 -0.001 0.000 0.238 30 D C -0.345 175.961 176.300 0.011 0.000 0.989 30 D CA -0.336 53.673 54.000 0.014 0.000 0.921 30 D CB 1.561 42.375 40.800 0.022 0.000 1.297 30 D HN -0.280 nan 8.370 nan 0.000 0.490 31 T N 0.584 115.149 114.554 0.017 0.000 2.771 31 T HA 0.439 4.789 4.350 -0.001 0.000 0.291 31 T C -0.111 174.600 174.700 0.018 0.000 0.954 31 T CA -0.422 61.686 62.100 0.014 0.000 1.045 31 T CB 0.653 69.531 68.868 0.016 0.000 0.917 31 T HN 0.038 nan 8.240 nan 0.000 0.484 32 V N 5.497 125.416 119.914 0.009 0.000 2.525 32 V HA 0.505 4.624 4.120 -0.001 0.000 0.299 32 V C -0.594 175.500 176.094 0.000 0.000 1.034 32 V CA -0.948 61.358 62.300 0.009 0.000 0.863 32 V CB 1.547 33.372 31.823 0.003 0.000 0.999 32 V HN 0.708 nan 8.190 nan 0.000 0.423 33 I N 3.468 124.037 120.570 -0.001 0.000 2.530 33 I HA 0.438 4.607 4.170 -0.001 0.000 0.297 33 I C 0.644 176.750 176.117 -0.018 0.000 1.011 33 I CA -0.654 60.638 61.300 -0.014 0.000 1.107 33 I CB 2.149 40.135 38.000 -0.024 0.000 1.285 33 I HN 0.893 nan 8.210 nan 0.000 0.436 34 E N 4.762 124.949 120.200 -0.021 0.000 2.442 34 E HA 0.027 4.377 4.350 -0.001 0.000 0.260 34 E C -0.546 176.034 176.600 -0.034 0.000 1.148 34 E CA -0.487 55.898 56.400 -0.024 0.000 0.976 34 E CB 0.637 30.324 29.700 -0.021 0.000 0.967 34 E HN 0.337 nan 8.360 nan 0.000 0.454 35 E N 1.444 121.624 120.200 -0.034 0.000 2.558 35 E HA 0.006 4.356 4.350 -0.001 0.000 0.255 35 E C 0.132 176.701 176.600 -0.052 0.000 0.968 35 E CA 0.788 57.161 56.400 -0.045 0.000 0.939 35 E CB 0.200 29.876 29.700 -0.041 0.000 0.921 35 E HN 0.498 nan 8.360 nan 0.000 0.477 36 M N -0.733 118.824 119.600 -0.071 0.000 2.732 36 M HA 0.400 4.879 4.480 -0.001 0.000 0.272 36 M C -0.903 175.328 176.300 -0.116 0.000 1.203 36 M CA -0.880 54.370 55.300 -0.085 0.000 0.841 36 M CB 1.736 34.282 32.600 -0.091 0.000 1.685 36 M HN -0.038 nan 8.290 nan 0.000 0.492 37 S N 1.561 117.196 115.700 -0.108 0.000 2.537 37 S HA 0.791 5.261 4.470 -0.001 0.000 0.275 37 S C -0.676 173.796 174.600 -0.213 0.000 1.272 37 S CA -0.650 57.478 58.200 -0.121 0.000 1.050 37 S CB 0.578 63.745 63.200 -0.055 0.000 0.961 37 S HN 0.492 nan 8.310 nan 0.000 0.496 38 L N 3.853 124.862 121.223 -0.358 0.000 2.371 38 L HA 0.578 4.917 4.340 -0.001 0.000 0.262 38 L C -2.194 174.575 176.870 -0.169 0.000 1.006 38 L CA -2.236 52.347 54.840 -0.428 0.000 0.818 38 L CB 2.112 43.616 42.059 -0.926 0.000 1.354 38 L HN 0.423 nan 8.230 nan 0.000 0.415 39 P HA 0.423 nan 4.420 nan 0.000 0.276 39 P C 0.002 177.420 177.300 0.197 0.000 1.244 39 P CA 0.224 63.370 63.100 0.076 0.000 0.801 39 P CB 1.291 33.015 31.700 0.040 0.000 1.006 40 G N 1.177 110.105 108.800 0.214 0.000 2.698 40 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.225 40 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.225 40 G C -0.558 174.511 174.900 0.283 0.000 1.345 40 G CA -0.318 44.912 45.100 0.217 0.000 0.871 40 G HN 0.952 nan 8.290 nan 0.000 0.540 41 R N -0.284 120.313 120.500 0.161 0.000 2.577 41 R HA 0.763 5.103 4.340 -0.001 0.000 0.269 41 R C 0.464 176.784 176.300 0.033 0.000 1.084 41 R CA -0.113 56.010 56.100 0.039 0.000 1.163 41 R CB 0.945 31.207 30.300 -0.064 0.000 1.100 41 R HN 1.297 nan 8.270 nan 0.000 0.547 42 W N -0.166 120.981 121.300 -0.254 0.000 3.042 42 W HA 0.546 5.207 4.660 0.001 0.000 0.342 42 W C -1.755 174.613 176.519 -0.252 0.000 1.240 42 W CA -1.250 55.824 57.345 -0.451 0.000 1.166 42 W CB 1.008 29.849 29.460 -1.032 0.000 1.469 42 W HN 0.794 nan 8.180 nan 0.000 0.579 43 K N 0.917 121.367 120.400 0.083 0.000 2.508 43 K HA 0.625 4.945 4.320 -0.001 0.000 0.260 43 K C -2.997 173.776 176.600 0.287 0.000 0.949 43 K CA -1.837 54.454 56.287 0.007 0.000 0.834 43 K CB 2.571 35.030 32.500 -0.067 0.000 1.365 43 K HN -0.008 nan 8.250 nan 0.000 0.437 44 P HA 0.200 nan 4.420 nan 0.000 0.277 44 P C -1.345 176.029 177.300 0.123 0.000 1.240 44 P CA -0.318 62.926 63.100 0.240 0.000 0.798 44 P CB 0.990 32.821 31.700 0.218 0.000 0.979 45 K N 1.546 122.010 120.400 0.106 0.000 2.532 45 K HA 0.544 4.864 4.320 -0.001 0.000 0.265 45 K C -1.188 175.468 176.600 0.094 0.000 0.948 45 K CA -0.721 55.617 56.287 0.086 0.000 0.842 45 K CB 1.789 34.339 32.500 0.083 0.000 1.392 45 K HN 0.397 nan 8.250 nan 0.000 0.436 46 M N 4.956 124.622 119.600 0.110 0.000 2.294 46 M HA 0.474 4.953 4.480 -0.001 0.000 0.335 46 M C -0.514 175.954 176.300 0.281 0.000 1.079 46 M CA -0.954 54.455 55.300 0.182 0.000 0.982 46 M CB 1.425 34.094 32.600 0.116 0.000 1.651 46 M HN 0.526 nan 8.290 nan 0.000 0.437 47 I N -0.487 120.246 120.570 0.272 0.000 2.608 47 I HA 0.988 5.157 4.170 -0.001 0.000 0.295 47 I C -0.402 175.628 176.117 -0.145 0.000 1.049 47 I CA -0.753 60.622 61.300 0.125 0.000 1.063 47 I CB 2.175 40.197 38.000 0.037 0.000 1.248 47 I HN 0.659 nan 8.210 nan 0.000 0.424 48 G N 2.502 110.949 108.800 -0.590 0.000 2.495 48 G HA2 0.785 4.744 3.960 -0.001 0.000 0.318 48 G HA3 0.785 4.744 3.960 -0.001 0.000 0.318 48 G C -0.698 173.871 174.900 -0.552 0.000 1.257 48 G CA -0.568 43.796 45.100 -1.228 0.000 0.962 48 G HN 1.105 nan 8.290 nan 0.000 0.483 49 G N -0.154 108.393 108.800 -0.422 0.000 2.947 49 G HA2 0.407 4.367 3.960 -0.001 0.000 0.293 49 G HA3 0.407 4.367 3.960 -0.001 0.000 0.293 49 G C 0.856 175.657 174.900 -0.165 0.000 1.243 49 G CA -0.582 44.384 45.100 -0.224 0.000 0.802 49 G HN 0.522 nan 8.290 nan 0.000 0.560 50 I N 0.595 121.105 120.570 -0.101 0.000 2.194 50 I HA -0.131 4.038 4.170 -0.001 0.000 0.246 50 I C 2.374 178.457 176.117 -0.056 0.000 1.093 50 I CA 1.976 63.236 61.300 -0.068 0.000 1.355 50 I CB 0.102 38.074 38.000 -0.046 0.000 1.046 50 I HN 0.493 nan 8.210 nan 0.000 0.413 51 G N -0.503 108.265 108.800 -0.054 0.000 3.337 51 G HA2 0.489 4.448 3.960 -0.001 0.000 0.246 51 G HA3 0.489 4.448 3.960 -0.001 0.000 0.246 51 G C 0.460 175.354 174.900 -0.009 0.000 1.131 51 G CA 0.435 45.521 45.100 -0.024 0.000 0.773 51 G HN 0.655 nan 8.290 nan 0.000 0.544 52 G N -0.504 108.268 108.800 -0.046 0.000 2.384 52 G HA2 0.039 3.999 3.960 -0.001 0.000 0.204 52 G HA3 0.039 3.999 3.960 -0.001 0.000 0.204 52 G C -0.900 173.943 174.900 -0.095 0.000 1.237 52 G CA -1.024 44.087 45.100 0.018 0.000 1.060 52 G HN 0.218 nan 8.290 nan 0.000 0.514 53 F N 0.829 120.781 119.950 0.004 0.000 2.470 53 F HA 0.806 5.332 4.527 -0.001 0.000 0.329 53 F C 1.073 176.876 175.800 0.004 0.000 1.072 53 F CA -0.306 57.697 58.000 0.005 0.000 0.989 53 F CB 1.751 40.755 39.000 0.007 0.000 1.193 53 F HN 0.641 nan 8.300 nan 0.000 0.481 54 I N -0.713 119.958 120.570 0.169 0.000 2.785 54 I HA 0.559 4.728 4.170 -0.001 0.000 0.302 54 I C -1.044 175.144 176.117 0.118 0.000 1.069 54 I CA -1.144 60.221 61.300 0.109 0.000 1.045 54 I CB 2.143 40.172 38.000 0.049 0.000 1.236 54 I HN 0.452 nan 8.210 nan 0.000 0.429 55 K N 4.096 124.545 120.400 0.080 0.000 2.234 55 K HA 0.633 4.952 4.320 -0.001 0.000 0.282 55 K C -0.783 175.840 176.600 0.039 0.000 1.039 55 K CA -0.556 55.770 56.287 0.066 0.000 0.928 55 K CB 1.408 33.938 32.500 0.051 0.000 1.039 55 K HN 0.679 nan 8.250 nan 0.000 0.470 56 V N 0.802 120.741 119.914 0.042 0.000 3.141 56 V HA 0.624 4.744 4.120 -0.001 0.000 0.312 56 V C -0.939 175.154 176.094 -0.001 0.000 1.157 56 V CA -1.265 61.043 62.300 0.014 0.000 1.041 56 V CB 1.779 33.623 31.823 0.035 0.000 1.071 56 V HN 0.766 nan 8.190 nan 0.000 0.441 57 R N 1.485 121.944 120.500 -0.068 0.000 2.294 57 R HA 0.466 4.806 4.340 -0.001 0.000 0.319 57 R C -0.650 175.644 176.300 -0.011 0.000 0.984 57 R CA -0.428 55.586 56.100 -0.145 0.000 0.861 57 R CB 1.723 31.647 30.300 -0.628 0.000 1.104 57 R HN 0.883 nan 8.270 nan 0.000 0.451 58 Q N 3.577 123.399 119.800 0.038 0.000 2.360 58 Q HA 0.185 4.524 4.340 -0.001 0.000 0.254 58 Q C -1.423 174.580 176.000 0.005 0.000 0.975 58 Q CA -0.398 55.447 55.803 0.070 0.000 0.912 58 Q CB 0.632 29.417 28.738 0.079 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.452 59 Y N 2.445 122.819 120.300 0.123 0.000 2.341 59 Y HA 0.311 4.860 4.550 -0.001 0.000 0.337 59 Y C -0.088 175.859 175.900 0.079 0.000 1.014 59 Y CA -0.741 57.433 58.100 0.122 0.000 1.111 59 Y CB 1.382 39.897 38.460 0.090 0.000 1.194 59 Y HN 0.575 nan 8.280 nan 0.000 0.462 60 D N 1.870 122.393 120.400 0.204 0.000 2.326 60 D HA 0.214 4.853 4.640 -0.001 0.000 0.251 60 D C -0.425 175.946 176.300 0.117 0.000 1.023 60 D CA -0.463 53.615 54.000 0.129 0.000 0.966 60 D CB 1.271 42.121 40.800 0.084 0.000 1.156 60 D HN 0.570 nan 8.370 nan 0.000 0.494 61 Q N -0.233 119.616 119.800 0.082 0.000 2.460 61 Q HA -0.157 4.182 4.340 -0.001 0.000 0.311 61 Q C -0.683 175.354 176.000 0.062 0.000 1.396 61 Q CA 0.363 56.203 55.803 0.062 0.000 0.838 61 Q CB -0.808 27.962 28.738 0.055 0.000 1.140 61 Q HN 0.332 nan 8.270 nan 0.000 0.415 62 I N 1.153 121.759 120.570 0.060 0.000 2.359 62 I HA 0.354 4.523 4.170 -0.001 0.000 0.294 62 I C 0.780 176.911 176.117 0.023 0.000 0.987 62 I CA -0.619 60.703 61.300 0.037 0.000 1.225 62 I CB 1.180 39.197 38.000 0.029 0.000 1.366 62 I HN 0.185 nan 8.210 nan 0.000 0.466 63 I N 6.822 127.400 120.570 0.013 0.000 2.395 63 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 63 I C 0.089 176.209 176.117 0.005 0.000 1.023 63 I CA -0.133 61.175 61.300 0.012 0.000 1.350 63 I CB 0.952 38.959 38.000 0.011 0.000 1.409 63 I HN 0.304 nan 8.210 nan 0.000 0.507 64 I N 5.421 125.998 120.570 0.011 0.000 2.647 64 I HA 0.306 4.476 4.170 -0.001 0.000 0.295 64 I C -0.370 175.758 176.117 0.019 0.000 1.078 64 I CA -0.673 60.632 61.300 0.009 0.000 1.048 64 I CB 2.397 40.402 38.000 0.008 0.000 1.239 64 I HN 0.587 nan 8.210 nan 0.000 0.421 65 E N 6.209 126.420 120.200 0.018 0.000 2.134 65 E HA 0.521 4.870 4.350 -0.001 0.000 0.278 65 E C -1.323 175.301 176.600 0.040 0.000 0.959 65 E CA -0.540 55.879 56.400 0.032 0.000 0.783 65 E CB 1.242 30.953 29.700 0.019 0.000 1.095 65 E HN 0.414 nan 8.360 nan 0.000 0.399 66 I N 3.772 124.382 120.570 0.067 0.000 2.382 66 I HA 0.295 4.464 4.170 -0.001 0.000 0.286 66 I C 0.407 176.584 176.117 0.100 0.000 1.002 66 I CA -0.451 60.883 61.300 0.058 0.000 1.135 66 I CB 1.720 39.739 38.000 0.033 0.000 1.288 66 I HN 0.769 nan 8.210 nan 0.000 0.448 67 A N 4.910 127.775 122.820 0.076 0.000 2.704 67 A HA -0.106 4.214 4.320 -0.001 0.000 0.299 67 A C 1.490 179.174 177.584 0.165 0.000 1.507 67 A CA 1.068 53.166 52.037 0.101 0.000 0.776 67 A CB -1.818 17.235 19.000 0.088 0.000 1.027 67 A HN 1.811 nan 8.150 nan 0.000 0.475 68 G N -2.662 106.199 108.800 0.101 0.000 2.175 68 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 68 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 68 G C -0.134 174.743 174.900 -0.039 0.000 0.982 68 G CA 0.843 45.960 45.100 0.028 0.000 0.641 68 G HN 1.700 nan 8.290 nan 0.000 0.527 69 H N 0.759 119.829 119.070 0.001 0.000 2.481 69 H HA 0.580 5.136 4.556 -0.001 0.000 0.333 69 H C 0.222 175.551 175.328 0.001 0.000 1.066 69 H CA -0.441 55.608 56.048 0.001 0.000 1.209 69 H CB 1.095 30.858 29.762 0.002 0.000 1.445 69 H HN 0.193 nan 8.280 nan 0.000 0.488 70 K N 2.118 122.567 120.400 0.082 0.000 2.249 70 K HA 0.717 5.036 4.320 -0.001 0.000 0.280 70 K C -0.538 176.097 176.600 0.058 0.000 1.033 70 K CA -0.565 55.753 56.287 0.053 0.000 0.946 70 K CB 1.363 33.877 32.500 0.023 0.000 1.005 70 K HN 0.643 nan 8.250 nan 0.000 0.469 71 A N 3.148 125.995 122.820 0.044 0.000 2.556 71 A HA 0.700 5.020 4.320 -0.001 0.000 0.294 71 A C -1.536 176.065 177.584 0.028 0.000 1.091 71 A CA -0.784 51.275 52.037 0.037 0.000 0.704 71 A CB 1.249 20.270 19.000 0.035 0.000 1.300 71 A HN 0.762 nan 8.150 nan 0.000 0.406 72 I N 0.191 120.777 120.570 0.027 0.000 2.608 72 I HA 0.783 4.953 4.170 -0.001 0.000 0.295 72 I C 0.165 176.300 176.117 0.029 0.000 1.049 72 I CA 0.212 61.528 61.300 0.027 0.000 1.063 72 I CB 2.189 40.205 38.000 0.026 0.000 1.248 72 I HN 1.228 nan 8.210 nan 0.000 0.424 73 G N 3.455 112.276 108.800 0.035 0.000 2.325 73 G HA2 0.211 4.170 3.960 -0.001 0.000 0.295 73 G HA3 0.211 4.170 3.960 -0.001 0.000 0.295 73 G C -1.362 173.569 174.900 0.053 0.000 1.274 73 G CA -0.586 44.537 45.100 0.039 0.000 0.857 73 G HN 0.465 nan 8.290 nan 0.000 0.499 74 T N 0.238 114.826 114.554 0.057 0.000 2.869 74 T HA 0.528 4.877 4.350 -0.001 0.000 0.295 74 T C -0.173 174.574 174.700 0.078 0.000 0.987 74 T CA 0.016 62.164 62.100 0.079 0.000 1.109 74 T CB 1.316 70.226 68.868 0.071 0.000 0.932 74 T HN 0.612 nan 8.240 nan 0.000 0.518 75 V N 4.906 124.886 119.914 0.110 0.000 2.531 75 V HA 0.425 4.544 4.120 -0.001 0.000 0.301 75 V C -0.218 175.966 176.094 0.149 0.000 1.034 75 V CA -0.906 61.451 62.300 0.095 0.000 0.865 75 V CB 1.655 33.511 31.823 0.055 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 4.998 126.283 121.223 0.103 0.000 2.289 76 L HA 0.670 5.009 4.340 -0.001 0.000 0.285 76 L C -0.611 176.309 176.870 0.083 0.000 1.049 76 L CA -0.707 54.196 54.840 0.105 0.000 0.804 76 L CB 1.662 43.761 42.059 0.067 0.000 1.195 76 L HN 0.335 nan 8.230 nan 0.000 0.428 77 V N 2.196 122.167 119.914 0.096 0.000 2.487 77 V HA 0.933 5.053 4.120 -0.001 0.000 0.298 77 V C 0.356 176.450 176.094 0.000 0.000 1.028 77 V CA -0.212 62.114 62.300 0.043 0.000 0.860 77 V CB 1.307 33.167 31.823 0.061 0.000 0.991 77 V HN 1.032 nan 8.190 nan 0.000 0.427 78 G N 5.254 114.047 108.800 -0.012 0.000 2.341 78 G HA2 0.416 4.376 3.960 -0.001 0.000 0.299 78 G HA3 0.416 4.376 3.960 -0.001 0.000 0.299 78 G C -3.169 171.722 174.900 -0.014 0.000 1.274 78 G CA -0.461 44.627 45.100 -0.020 0.000 0.853 78 G HN 0.389 nan 8.290 nan 0.000 0.493 79 P HA 0.214 nan 4.420 nan 0.000 0.220 79 P C 0.123 177.419 177.300 -0.006 0.000 1.806 79 P CA 0.219 63.315 63.100 -0.008 0.000 0.976 79 P CB 0.046 31.744 31.700 -0.004 0.000 1.952 80 T N 2.139 116.688 114.554 -0.008 0.000 2.869 80 T HA 0.267 4.617 4.350 -0.001 0.000 0.295 80 T C -1.117 173.577 174.700 -0.011 0.000 0.987 80 T CA -1.714 60.380 62.100 -0.010 0.000 1.109 80 T CB 0.565 69.427 68.868 -0.011 0.000 0.932 80 T HN 0.064 nan 8.240 nan 0.000 0.518 81 P HA 0.101 nan 4.420 nan 0.000 0.229 81 P C -0.163 177.130 177.300 -0.011 0.000 1.160 81 P CA 0.480 63.574 63.100 -0.010 0.000 0.777 81 P CB -0.117 31.576 31.700 -0.011 0.000 0.814 82 V N -3.173 116.734 119.914 -0.012 0.000 2.888 82 V HA 0.481 4.601 4.120 -0.001 0.000 0.309 82 V C -0.671 175.416 176.094 -0.012 0.000 1.114 82 V CA -1.429 60.864 62.300 -0.011 0.000 0.940 82 V CB 1.787 33.603 31.823 -0.011 0.000 1.021 82 V HN -0.217 nan 8.190 nan 0.000 0.426 83 N N 2.534 121.228 118.700 -0.011 0.000 2.475 83 N HA 0.461 5.201 4.740 -0.001 0.000 0.267 83 N C -0.233 175.271 175.510 -0.010 0.000 1.169 83 N CA 0.025 53.068 53.050 -0.011 0.000 0.947 83 N CB 1.728 40.209 38.487 -0.011 0.000 1.061 83 N HN 1.070 nan 8.380 nan 0.000 0.466 84 V N 0.138 120.047 119.914 -0.009 0.000 2.588 84 V HA 0.509 4.628 4.120 -0.001 0.000 0.304 84 V C -0.293 175.797 176.094 -0.007 0.000 1.042 84 V CA -1.005 61.289 62.300 -0.010 0.000 0.877 84 V CB 1.799 33.614 31.823 -0.013 0.000 0.996 84 V HN 0.274 nan 8.190 nan 0.000 0.425 85 I N 5.129 125.695 120.570 -0.007 0.000 2.301 85 I HA 0.581 4.751 4.170 -0.001 0.000 0.292 85 I C 1.089 177.202 176.117 -0.007 0.000 1.046 85 I CA 0.425 61.722 61.300 -0.006 0.000 1.282 85 I CB 0.517 38.513 38.000 -0.008 0.000 1.409 85 I HN 0.949 nan 8.210 nan 0.000 0.484 86 G N 5.834 114.632 108.800 -0.003 0.000 2.537 86 G HA2 0.369 4.329 3.960 -0.001 0.000 0.297 86 G HA3 0.369 4.329 3.960 -0.001 0.000 0.297 86 G C 0.907 175.805 174.900 -0.003 0.000 1.310 86 G CA -0.536 44.561 45.100 -0.004 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N 0.127 120.626 120.500 -0.003 0.000 2.120 87 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 87 R C 2.393 178.694 176.300 0.002 0.000 1.123 87 R CA 1.415 57.514 56.100 -0.002 0.000 0.975 87 R CB -0.182 30.118 30.300 -0.001 0.000 0.866 87 R HN 0.712 nan 8.270 nan 0.000 0.446 88 N N 1.254 119.958 118.700 0.007 0.000 2.272 88 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 88 N C 1.485 177.002 175.510 0.011 0.000 1.014 88 N CA 1.471 54.528 53.050 0.012 0.000 0.870 88 N CB -0.193 38.305 38.487 0.018 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.301 120.926 121.223 0.008 0.000 2.470 89 L HA 0.225 4.565 4.340 -0.001 0.000 0.219 89 L C 2.409 179.277 176.870 -0.004 0.000 1.071 89 L CA -0.037 54.807 54.840 0.006 0.000 0.850 89 L CB -0.124 41.941 42.059 0.009 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.289 121.506 121.223 -0.010 0.000 2.079 90 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 90 L C 2.839 179.695 176.870 -0.023 0.000 1.081 90 L CA 1.999 56.826 54.840 -0.023 0.000 0.752 90 L CB -1.083 40.962 42.059 -0.022 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.499 111.048 114.554 -0.011 0.000 2.759 91 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 91 T C 1.820 176.517 174.700 -0.006 0.000 1.042 91 T CA 0.914 63.009 62.100 -0.008 0.000 1.140 91 T CB -0.239 68.629 68.868 -0.001 0.000 0.864 91 T HN 0.264 nan 8.240 nan 0.000 0.455 92 Q N 1.263 121.063 119.800 -0.000 0.000 2.297 92 Q HA 0.147 4.487 4.340 -0.001 0.000 0.204 92 Q C 2.406 178.414 176.000 0.013 0.000 0.962 92 Q CA 0.996 56.806 55.803 0.011 0.000 0.879 92 Q CB -0.420 28.329 28.738 0.018 0.000 0.947 92 Q HN 0.911 nan 8.270 nan 0.000 0.462 93 I N -3.888 116.675 120.570 -0.012 0.000 3.793 93 I HA 0.344 4.513 4.170 -0.001 0.000 0.315 93 I C 0.813 176.882 176.117 -0.081 0.000 1.275 93 I CA 0.605 61.876 61.300 -0.049 0.000 1.214 93 I CB -0.139 37.779 38.000 -0.136 0.000 1.018 93 I HN 0.113 nan 8.210 nan 0.000 0.439 94 G N 1.711 110.486 108.800 -0.041 0.000 2.160 94 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 94 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 94 G C 0.315 175.184 174.900 -0.051 0.000 1.022 94 G CA 0.023 45.102 45.100 -0.034 0.000 0.741 94 G HN 0.949 nan 8.290 nan 0.000 0.508 95 A N 0.196 122.979 122.820 -0.060 0.000 2.401 95 A HA 0.824 5.144 4.320 -0.001 0.000 0.259 95 A C 0.783 178.347 177.584 -0.032 0.000 1.103 95 A CA 1.038 53.041 52.037 -0.057 0.000 0.789 95 A CB 0.536 19.499 19.000 -0.061 0.000 1.035 95 A HN 1.851 nan 8.150 nan 0.000 0.491 96 T N -0.064 114.474 114.554 -0.026 0.000 2.906 96 T HA 0.593 4.942 4.350 -0.001 0.000 0.295 96 T C -0.757 173.943 174.700 0.000 0.000 1.075 96 T CA -0.733 61.359 62.100 -0.013 0.000 1.005 96 T CB 1.101 69.959 68.868 -0.017 0.000 1.136 96 T HN 0.560 nan 8.240 nan 0.000 0.498 97 L N 2.412 123.649 121.223 0.023 0.000 2.275 97 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 97 L C -0.575 176.346 176.870 0.085 0.000 1.046 97 L CA -0.284 54.596 54.840 0.066 0.000 0.805 97 L CB 0.600 42.714 42.059 0.091 0.000 1.193 97 L HN 0.724 nan 8.230 nan 0.000 0.426 98 N N 5.473 124.238 118.700 0.107 0.000 2.295 98 N HA 0.637 5.377 4.740 -0.001 0.000 0.293 98 N C -1.298 174.324 175.510 0.186 0.000 1.040 98 N CA -0.182 52.897 53.050 0.049 0.000 0.840 98 N CB 2.313 40.801 38.487 0.001 0.000 1.468 98 N HN 0.490 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574