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 1bdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SIVAGIELPG RWKPKMVGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PINIIGRNLL 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 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.135 63.100 0.059 0.000 0.800 1 P CB 0.000 31.737 31.700 0.061 0.000 0.726 2 Q N 0.780 120.609 119.800 0.047 0.000 2.325 2 Q HA 0.607 4.947 4.340 0.001 0.000 0.270 2 Q C -1.334 174.699 176.000 0.054 0.000 1.020 2 Q CA -0.651 55.181 55.803 0.048 0.000 0.785 2 Q CB 1.253 30.021 28.738 0.049 0.000 1.259 2 Q HN 0.358 nan 8.270 nan 0.000 0.452 3 I N 2.883 123.485 120.570 0.053 0.000 2.377 3 I HA 0.277 4.448 4.170 0.001 0.000 0.293 3 I C 0.047 176.206 176.117 0.069 0.000 0.987 3 I CA -0.329 61.005 61.300 0.058 0.000 1.185 3 I CB 2.037 40.063 38.000 0.044 0.000 1.341 3 I HN 0.522 nan 8.210 nan 0.000 0.455 4 T N 4.796 119.416 114.554 0.110 0.000 2.806 4 T HA 0.423 4.774 4.350 0.001 0.000 0.290 4 T C 0.725 175.490 174.700 0.107 0.000 0.966 4 T CA -0.709 61.487 62.100 0.159 0.000 1.060 4 T CB 1.016 70.094 68.868 0.351 0.000 0.927 4 T HN 0.386 nan 8.240 nan 0.000 0.485 5 L N 1.550 122.743 121.223 -0.050 0.000 2.713 5 L HA 0.172 4.512 4.340 0.001 0.000 0.245 5 L C 0.848 177.632 176.870 -0.142 0.000 1.169 5 L CA -0.060 54.712 54.840 -0.113 0.000 0.962 5 L CB -0.617 41.333 42.059 -0.182 0.000 1.161 5 L HN 0.785 nan 8.230 nan 0.000 0.427 6 W N 0.263 121.559 121.300 -0.008 0.000 2.678 6 W HA -0.007 4.653 4.660 0.000 0.000 0.256 6 W C 0.964 177.479 176.519 -0.007 0.000 1.280 6 W CA -0.330 57.010 57.345 -0.008 0.000 1.345 6 W CB -0.023 29.433 29.460 -0.006 0.000 1.118 6 W HN 0.256 nan 8.180 nan 0.000 0.629 7 Q N -0.264 119.649 119.800 0.188 0.000 2.365 7 Q HA 0.514 4.855 4.340 0.001 0.000 0.269 7 Q C -0.319 175.715 176.000 0.058 0.000 1.061 7 Q CA -1.093 54.775 55.803 0.109 0.000 0.816 7 Q CB 1.591 30.391 28.738 0.104 0.000 1.325 7 Q HN -0.083 nan 8.270 nan 0.000 0.446 8 R N 2.447 122.969 120.500 0.036 0.000 2.522 8 R HA 0.082 4.423 4.340 0.001 0.000 0.284 8 R C -1.799 174.512 176.300 0.018 0.000 1.032 8 R CA -1.045 55.065 56.100 0.016 0.000 1.049 8 R CB 0.331 30.637 30.300 0.011 0.000 0.956 8 R HN 0.546 nan 8.270 nan 0.000 0.422 9 P HA 0.083 nan 4.420 nan 0.000 0.219 9 P C -0.789 176.519 177.300 0.014 0.000 1.832 9 P CA 0.050 63.159 63.100 0.015 0.000 1.014 9 P CB 0.070 31.775 31.700 0.009 0.000 1.939 10 L N 1.651 122.884 121.223 0.015 0.000 2.305 10 L HA 0.405 4.746 4.340 0.001 0.000 0.281 10 L C 0.722 177.601 176.870 0.016 0.000 1.085 10 L CA -0.451 54.396 54.840 0.012 0.000 0.813 10 L CB 1.453 43.518 42.059 0.010 0.000 1.157 10 L HN 0.033 nan 8.230 nan 0.000 0.436 11 V N 2.005 121.928 119.914 0.016 0.000 3.113 11 V HA 0.516 4.636 4.120 0.001 0.000 0.316 11 V C -0.093 176.010 176.094 0.015 0.000 1.125 11 V CA -0.392 61.920 62.300 0.021 0.000 1.026 11 V CB 2.907 34.748 31.823 0.031 0.000 1.080 11 V HN 0.787 nan 8.190 nan 0.000 0.444 12 T N 4.734 119.296 114.554 0.014 0.000 2.837 12 T HA 0.631 4.981 4.350 0.001 0.000 0.285 12 T C -0.356 174.349 174.700 0.008 0.000 0.984 12 T CA -0.021 62.083 62.100 0.006 0.000 1.049 12 T CB 0.690 69.559 68.868 0.001 0.000 0.947 12 T HN 0.648 nan 8.240 nan 0.000 0.472 13 I N -0.481 120.090 120.570 0.002 0.000 2.785 13 I HA 0.760 4.930 4.170 0.001 0.000 0.302 13 I C -0.850 175.263 176.117 -0.006 0.000 1.069 13 I CA -1.223 60.078 61.300 0.002 0.000 1.045 13 I CB 2.379 40.380 38.000 0.001 0.000 1.236 13 I HN 0.416 nan 8.210 nan 0.000 0.429 14 K N 6.037 126.433 120.400 -0.007 0.000 2.535 14 K HA 0.618 4.939 4.320 0.001 0.000 0.253 14 K C -1.916 174.674 176.600 -0.015 0.000 0.953 14 K CA -0.637 55.643 56.287 -0.012 0.000 0.863 14 K CB 2.051 34.545 32.500 -0.011 0.000 1.111 14 K HN 0.846 nan 8.250 nan 0.000 0.431 15 I N 3.203 123.758 120.570 -0.025 0.000 2.512 15 I HA 0.353 4.524 4.170 0.001 0.000 0.287 15 I C 0.462 176.552 176.117 -0.046 0.000 1.069 15 I CA 0.056 61.335 61.300 -0.035 0.000 1.056 15 I CB 1.423 39.397 38.000 -0.043 0.000 1.229 15 I HN 0.907 nan 8.210 nan 0.000 0.429 16 G N 4.789 113.563 108.800 -0.043 0.000 2.321 16 G HA2 -0.166 3.794 3.960 0.001 0.000 0.287 16 G HA3 -0.166 3.794 3.960 0.001 0.000 0.287 16 G C 1.033 175.911 174.900 -0.037 0.000 1.018 16 G CA 0.561 45.633 45.100 -0.046 0.000 0.855 16 G HN 2.026 nan 8.290 nan 0.000 0.507 17 G N -2.318 106.465 108.800 -0.028 0.000 2.195 17 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 17 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 17 G C 0.249 175.134 174.900 -0.024 0.000 0.984 17 G CA 0.996 46.082 45.100 -0.023 0.000 0.633 17 G HN 1.119 nan 8.290 nan 0.000 0.525 18 Q N -0.428 119.354 119.800 -0.030 0.000 2.226 18 Q HA 0.793 5.133 4.340 0.001 0.000 0.256 18 Q C -0.054 175.931 176.000 -0.025 0.000 0.962 18 Q CA -0.509 55.276 55.803 -0.029 0.000 0.887 18 Q CB 1.771 30.486 28.738 -0.038 0.000 1.282 18 Q HN 0.372 nan 8.270 nan 0.000 0.449 19 L N 1.493 122.703 121.223 -0.021 0.000 2.356 19 L HA 0.647 4.987 4.340 0.001 0.000 0.277 19 L C -0.366 176.494 176.870 -0.017 0.000 0.996 19 L CA -0.649 54.181 54.840 -0.017 0.000 0.822 19 L CB 1.281 43.331 42.059 -0.014 0.000 1.256 19 L HN 0.394 nan 8.230 nan 0.000 0.413 20 K N 1.859 122.249 120.400 -0.016 0.000 2.555 20 K HA 0.441 4.761 4.320 0.001 0.000 0.279 20 K C -1.348 175.246 176.600 -0.011 0.000 0.986 20 K CA -0.927 55.351 56.287 -0.015 0.000 0.880 20 K CB 2.992 35.479 32.500 -0.021 0.000 1.474 20 K HN 0.522 nan 8.250 nan 0.000 0.433 21 E N 0.709 120.904 120.200 -0.009 0.000 2.216 21 E HA 0.495 4.846 4.350 0.001 0.000 0.279 21 E C -1.090 175.507 176.600 -0.005 0.000 0.997 21 E CA -0.530 55.868 56.400 -0.005 0.000 0.817 21 E CB 1.774 31.473 29.700 -0.003 0.000 1.096 21 E HN 0.536 nan 8.360 nan 0.000 0.393 22 A N 3.104 125.924 122.820 -0.001 0.000 2.414 22 A HA 0.480 4.801 4.320 0.001 0.000 0.306 22 A C -1.243 176.342 177.584 0.003 0.000 1.054 22 A CA -0.739 51.297 52.037 -0.001 0.000 0.724 22 A CB 1.069 20.068 19.000 -0.001 0.000 1.267 22 A HN 0.531 nan 8.150 nan 0.000 0.418 23 L N 2.736 123.959 121.223 0.000 0.000 2.305 23 L HA 0.514 4.854 4.340 0.001 0.000 0.281 23 L C -0.898 175.973 176.870 0.001 0.000 1.085 23 L CA -0.464 54.377 54.840 0.001 0.000 0.813 23 L CB 0.620 42.677 42.059 -0.004 0.000 1.157 23 L HN 0.506 nan 8.230 nan 0.000 0.436 24 L N 4.853 126.078 121.223 0.003 0.000 2.369 24 L HA 0.294 4.634 4.340 0.001 0.000 0.279 24 L C -0.111 176.757 176.870 -0.003 0.000 1.108 24 L CA 0.392 55.233 54.840 0.002 0.000 0.852 24 L CB -0.054 42.008 42.059 0.004 0.000 1.169 24 L HN 0.629 nan 8.230 nan 0.000 0.452 25 D N 2.035 122.433 120.400 -0.004 0.000 2.460 25 D HA 0.145 4.785 4.640 0.001 0.000 0.232 25 D C 1.183 177.480 176.300 -0.006 0.000 1.079 25 D CA -0.142 53.853 54.000 -0.007 0.000 0.864 25 D CB 1.307 42.103 40.800 -0.007 0.000 1.048 25 D HN 0.638 nan 8.370 nan 0.000 0.523 26 T N -0.187 114.362 114.554 -0.008 0.000 3.072 26 T HA 0.038 4.388 4.350 0.001 0.000 0.266 26 T C 1.461 176.158 174.700 -0.005 0.000 1.127 26 T CA 0.322 62.420 62.100 -0.005 0.000 1.107 26 T CB 0.174 69.040 68.868 -0.004 0.000 0.910 26 T HN 0.307 nan 8.240 nan 0.000 0.513 27 G N 0.377 109.172 108.800 -0.009 0.000 3.523 27 G HA2 0.590 4.551 3.960 0.001 0.000 0.270 27 G HA3 0.590 4.551 3.960 0.001 0.000 0.270 27 G C 0.083 174.981 174.900 -0.003 0.000 1.134 27 G CA -0.099 44.996 45.100 -0.007 0.000 0.825 27 G HN 0.764 nan 8.290 nan 0.000 0.534 28 A N 0.165 122.984 122.820 -0.001 0.000 2.353 28 A HA 0.564 4.885 4.320 0.001 0.000 0.299 28 A C 0.427 178.015 177.584 0.005 0.000 1.089 28 A CA -0.564 51.474 52.037 0.002 0.000 0.736 28 A CB 1.208 20.208 19.000 0.000 0.000 1.195 28 A HN 0.060 nan 8.150 nan 0.000 0.447 29 D N 0.960 121.365 120.400 0.008 0.000 2.162 29 D HA -0.031 4.610 4.640 0.001 0.000 0.203 29 D C -0.191 176.117 176.300 0.013 0.000 0.967 29 D CA 1.246 55.252 54.000 0.011 0.000 0.840 29 D CB 0.341 41.149 40.800 0.013 0.000 0.972 29 D HN 0.587 nan 8.370 nan 0.000 0.482 30 D N 0.160 120.569 120.400 0.015 0.000 2.299 30 D HA 0.312 4.952 4.640 0.001 0.000 0.243 30 D C -0.449 175.860 176.300 0.015 0.000 0.982 30 D CA -0.318 53.693 54.000 0.018 0.000 0.924 30 D CB 2.068 42.882 40.800 0.024 0.000 1.238 30 D HN -0.226 nan 8.370 nan 0.000 0.484 31 S N 0.381 116.091 115.700 0.018 0.000 2.508 31 S HA 0.573 5.044 4.470 0.001 0.000 0.284 31 S C 0.113 174.722 174.600 0.015 0.000 1.192 31 S CA -0.572 57.637 58.200 0.014 0.000 1.070 31 S CB 0.706 63.915 63.200 0.015 0.000 1.004 31 S HN 0.227 nan 8.310 nan 0.000 0.493 32 I N 2.434 123.008 120.570 0.006 0.000 2.533 32 I HA 0.572 4.743 4.170 0.001 0.000 0.290 32 I C -0.886 175.226 176.117 -0.008 0.000 1.056 32 I CA -0.874 60.428 61.300 0.003 0.000 1.057 32 I CB 1.924 39.922 38.000 -0.003 0.000 1.240 32 I HN 0.258 nan 8.210 nan 0.000 0.423 33 V N 3.532 123.438 119.914 -0.014 0.000 2.962 33 V HA 0.911 5.031 4.120 0.001 0.000 0.313 33 V C -0.282 175.791 176.094 -0.034 0.000 1.099 33 V CA -0.671 61.613 62.300 -0.027 0.000 0.971 33 V CB 1.971 33.772 31.823 -0.037 0.000 1.028 33 V HN 0.863 nan 8.190 nan 0.000 0.430 34 A N 1.085 123.882 122.820 -0.038 0.000 2.401 34 A HA 0.810 5.130 4.320 0.001 0.000 0.310 34 A C 0.749 178.305 177.584 -0.047 0.000 1.075 34 A CA -0.044 51.968 52.037 -0.043 0.000 0.746 34 A CB 1.470 20.447 19.000 -0.039 0.000 1.277 34 A HN 2.291 nan 8.150 nan 0.000 0.425 35 G N -0.099 108.670 108.800 -0.052 0.000 2.148 35 G HA2 -0.174 3.786 3.960 0.001 0.000 0.254 35 G HA3 -0.174 3.786 3.960 0.001 0.000 0.254 35 G C -0.140 174.725 174.900 -0.059 0.000 0.981 35 G CA 0.588 45.658 45.100 -0.050 0.000 0.670 35 G HN 0.955 nan 8.290 nan 0.000 0.528 36 I N 1.548 122.072 120.570 -0.076 0.000 2.307 36 I HA 0.318 4.489 4.170 0.001 0.000 0.289 36 I C 0.334 176.376 176.117 -0.125 0.000 1.021 36 I CA -0.797 60.446 61.300 -0.096 0.000 1.224 36 I CB 1.056 38.994 38.000 -0.103 0.000 1.376 36 I HN 0.178 nan 8.210 nan 0.000 0.470 37 E N 6.787 126.925 120.200 -0.103 0.000 1.941 37 E HA 0.195 4.546 4.350 0.001 0.000 0.275 37 E C -0.894 175.622 176.600 -0.141 0.000 1.113 37 E CA -0.593 55.746 56.400 -0.101 0.000 0.878 37 E CB 0.719 30.385 29.700 -0.057 0.000 1.070 37 E HN 0.271 nan 8.360 nan 0.000 0.399 38 L N 5.039 126.108 121.223 -0.256 0.000 2.307 38 L HA 0.383 4.724 4.340 0.001 0.000 0.282 38 L C -2.148 174.601 176.870 -0.201 0.000 1.051 38 L CA -2.077 52.541 54.840 -0.370 0.000 0.804 38 L CB 0.649 42.213 42.059 -0.826 0.000 1.197 38 L HN 0.307 nan 8.230 nan 0.000 0.431 39 P HA 0.685 nan 4.420 nan 0.000 0.276 39 P C -0.308 177.128 177.300 0.227 0.000 1.244 39 P CA -0.141 63.011 63.100 0.086 0.000 0.801 39 P CB 0.977 32.706 31.700 0.049 0.000 1.006 40 G N 0.322 109.290 108.800 0.280 0.000 2.396 40 G HA2 -0.050 3.911 3.960 0.001 0.000 0.254 40 G HA3 -0.050 3.911 3.960 0.001 0.000 0.254 40 G C -1.227 173.871 174.900 0.330 0.000 1.248 40 G CA -0.989 44.283 45.100 0.286 0.000 1.033 40 G HN 0.566 nan 8.290 nan 0.000 0.502 41 R N 0.261 120.882 120.500 0.201 0.000 2.428 41 R HA 0.707 5.047 4.340 0.001 0.000 0.294 41 R C 0.007 176.305 176.300 -0.003 0.000 1.000 41 R CA -0.281 55.829 56.100 0.016 0.000 0.960 41 R CB 0.887 31.153 30.300 -0.056 0.000 1.076 41 R HN 0.697 nan 8.270 nan 0.000 0.475 42 W N 1.403 122.534 121.300 -0.281 0.000 2.936 42 W HA 0.605 5.266 4.660 0.001 0.000 0.338 42 W C -0.915 175.448 176.519 -0.260 0.000 1.121 42 W CA -1.059 55.991 57.345 -0.491 0.000 1.209 42 W CB 0.719 29.561 29.460 -1.029 0.000 1.420 42 W HN 0.372 nan 8.180 nan 0.000 0.516 43 K N 1.628 122.019 120.400 -0.014 0.000 2.258 43 K HA 0.613 4.933 4.320 0.001 0.000 0.236 43 K C -2.436 174.222 176.600 0.097 0.000 1.008 43 K CA -1.596 54.676 56.287 -0.025 0.000 0.869 43 K CB 2.049 34.539 32.500 -0.017 0.000 1.171 43 K HN 0.018 nan 8.250 nan 0.000 0.447 44 P HA 0.257 nan 4.420 nan 0.000 0.276 44 P C -1.699 175.640 177.300 0.065 0.000 1.252 44 P CA -0.384 62.775 63.100 0.098 0.000 0.802 44 P CB 0.770 32.525 31.700 0.091 0.000 1.035 45 K N 0.922 121.363 120.400 0.068 0.000 2.569 45 K HA 0.476 4.796 4.320 0.001 0.000 0.259 45 K C -1.670 174.965 176.600 0.059 0.000 0.932 45 K CA -0.427 55.893 56.287 0.056 0.000 0.833 45 K CB 1.321 33.853 32.500 0.053 0.000 1.340 45 K HN 0.377 nan 8.250 nan 0.000 0.429 46 M N 4.510 124.145 119.600 0.058 0.000 2.078 46 M HA 0.326 4.806 4.480 0.001 0.000 0.320 46 M C -1.285 175.053 176.300 0.063 0.000 0.969 46 M CA -0.798 54.546 55.300 0.072 0.000 0.929 46 M CB 1.699 34.347 32.600 0.080 0.000 1.504 46 M HN 0.361 nan 8.290 nan 0.000 0.419 47 V N 3.255 123.205 119.914 0.059 0.000 2.975 47 V HA 0.996 5.117 4.120 0.001 0.000 0.318 47 V C -0.004 176.124 176.094 0.057 0.000 1.077 47 V CA -0.239 62.090 62.300 0.048 0.000 1.000 47 V CB 2.257 34.100 31.823 0.034 0.000 1.066 47 V HN 0.906 nan 8.190 nan 0.000 0.452 48 G N 1.228 110.057 108.800 0.049 0.000 2.718 48 G HA2 0.721 4.681 3.960 0.001 0.000 0.295 48 G HA3 0.721 4.681 3.960 0.001 0.000 0.295 48 G C -0.670 174.254 174.900 0.038 0.000 1.421 48 G CA 0.060 45.194 45.100 0.057 0.000 0.902 48 G HN 1.162 nan 8.290 nan 0.000 0.501 49 G N -0.815 108.008 108.800 0.039 0.000 3.166 49 G HA2 0.606 4.566 3.960 0.001 0.000 0.267 49 G HA3 0.606 4.566 3.960 0.001 0.000 0.267 49 G C -1.002 173.918 174.900 0.034 0.000 1.256 49 G CA -0.889 44.227 45.100 0.026 0.000 0.859 49 G HN 0.709 nan 8.290 nan 0.000 0.590 50 I N 0.741 121.323 120.570 0.021 0.000 2.472 50 I HA 0.524 4.695 4.170 0.001 0.000 0.290 50 I C 1.355 177.488 176.117 0.027 0.000 1.016 50 I CA 1.248 62.562 61.300 0.023 0.000 1.348 50 I CB 1.270 39.276 38.000 0.011 0.000 1.417 50 I HN 1.085 nan 8.210 nan 0.000 0.521 51 G N 3.105 111.929 108.800 0.041 0.000 2.490 51 G HA2 0.044 4.005 3.960 0.001 0.000 0.214 51 G HA3 0.044 4.005 3.960 0.001 0.000 0.214 51 G C 0.554 175.521 174.900 0.111 0.000 1.151 51 G CA -0.120 45.011 45.100 0.051 0.000 0.684 51 G HN 1.556 nan 8.290 nan 0.000 0.518 52 G N -0.365 108.508 108.800 0.122 0.000 2.011 52 G HA2 0.521 4.482 3.960 0.001 0.000 0.054 52 G HA3 0.521 4.482 3.960 0.001 0.000 0.054 52 G C -0.190 174.844 174.900 0.224 0.000 0.853 52 G CA 0.385 45.626 45.100 0.235 0.000 1.135 52 G HN 1.834 nan 8.290 nan 0.000 0.372 53 F N 1.818 121.769 119.950 0.002 0.000 2.497 53 F HA 0.923 5.450 4.527 -0.000 0.000 0.331 53 F C -0.084 175.718 175.800 0.003 0.000 1.060 53 F CA -2.300 55.702 58.000 0.004 0.000 0.989 53 F CB 1.171 40.173 39.000 0.005 0.000 1.245 53 F HN 0.788 nan 8.300 nan 0.000 0.486 54 I N -0.593 119.927 120.570 -0.083 0.000 2.785 54 I HA 0.409 4.579 4.170 0.001 0.000 0.293 54 I C -1.415 174.696 176.117 -0.010 0.000 1.446 54 I CA -1.167 60.039 61.300 -0.158 0.000 1.028 54 I CB 2.306 40.233 38.000 -0.121 0.000 1.349 54 I HN 0.405 nan 8.210 nan 0.000 0.438 55 K N 4.629 125.018 120.400 -0.019 0.000 2.253 55 K HA 0.661 4.982 4.320 0.001 0.000 0.277 55 K C -0.607 175.994 176.600 0.002 0.000 1.053 55 K CA -0.416 55.888 56.287 0.029 0.000 0.892 55 K CB 2.226 34.754 32.500 0.046 0.000 1.102 55 K HN 0.655 nan 8.250 nan 0.000 0.469 56 V N 0.708 120.632 119.914 0.017 0.000 3.074 56 V HA 0.631 4.751 4.120 0.001 0.000 0.314 56 V C -0.448 175.658 176.094 0.019 0.000 1.117 56 V CA -1.367 60.936 62.300 0.006 0.000 1.014 56 V CB 2.042 33.875 31.823 0.017 0.000 1.057 56 V HN 0.619 nan 8.190 nan 0.000 0.438 57 R N 1.440 121.936 120.500 -0.006 0.000 2.346 57 R HA 0.532 4.872 4.340 0.001 0.000 0.311 57 R C -0.594 175.738 176.300 0.054 0.000 0.983 57 R CA -0.460 55.628 56.100 -0.021 0.000 0.880 57 R CB 1.700 31.816 30.300 -0.308 0.000 1.100 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.243 123.080 119.800 0.062 0.000 2.331 58 Q HA 0.205 4.546 4.340 0.001 0.000 0.257 58 Q C -1.465 174.580 176.000 0.075 0.000 0.957 58 Q CA -0.399 55.459 55.803 0.091 0.000 0.923 58 Q CB 0.657 29.439 28.738 0.073 0.000 1.212 58 Q HN 0.550 nan 8.270 nan 0.000 0.443 59 Y N 2.522 122.883 120.300 0.102 0.000 2.364 59 Y HA 0.324 4.875 4.550 0.001 0.000 0.340 59 Y C -0.411 175.530 175.900 0.069 0.000 0.975 59 Y CA -0.762 57.404 58.100 0.109 0.000 1.089 59 Y CB 1.704 40.215 38.460 0.085 0.000 1.192 59 Y HN 0.662 nan 8.280 nan 0.000 0.454 60 D N 0.907 121.432 120.400 0.208 0.000 2.385 60 D HA 0.214 4.855 4.640 0.001 0.000 0.254 60 D C -0.402 175.968 176.300 0.117 0.000 1.053 60 D CA -0.347 53.730 54.000 0.127 0.000 0.992 60 D CB 0.630 41.480 40.800 0.084 0.000 1.145 60 D HN 0.405 nan 8.370 nan 0.000 0.523 61 Q N -0.155 119.691 119.800 0.077 0.000 2.395 61 Q HA -0.183 4.158 4.340 0.001 0.000 0.326 61 Q C -0.650 175.385 176.000 0.057 0.000 1.302 61 Q CA 0.548 56.387 55.803 0.059 0.000 0.949 61 Q CB -0.823 27.947 28.738 0.053 0.000 1.204 61 Q HN 0.334 nan 8.270 nan 0.000 0.444 62 I N 0.724 121.325 120.570 0.052 0.000 2.385 62 I HA 0.265 4.435 4.170 0.001 0.000 0.294 62 I C 0.804 176.930 176.117 0.014 0.000 0.988 62 I CA -0.629 60.687 61.300 0.025 0.000 1.265 62 I CB 1.176 39.179 38.000 0.004 0.000 1.388 62 I HN 0.202 nan 8.210 nan 0.000 0.480 63 L N 7.050 128.276 121.223 0.005 0.000 2.290 63 L HA 0.504 4.845 4.340 0.001 0.000 0.284 63 L C -0.615 176.254 176.870 -0.002 0.000 1.078 63 L CA -0.250 54.593 54.840 0.006 0.000 0.815 63 L CB 1.206 43.268 42.059 0.005 0.000 1.162 63 L HN 0.518 nan 8.230 nan 0.000 0.435 64 I N 4.253 124.826 120.570 0.005 0.000 2.569 64 I HA 0.288 4.458 4.170 0.001 0.000 0.290 64 I C -1.063 175.064 176.117 0.016 0.000 1.088 64 I CA -0.476 60.826 61.300 0.003 0.000 1.047 64 I CB 2.278 40.279 38.000 0.002 0.000 1.237 64 I HN 0.624 nan 8.210 nan 0.000 0.421 65 E N 8.017 128.225 120.200 0.014 0.000 2.129 65 E HA 0.502 4.853 4.350 0.001 0.000 0.268 65 E C -1.490 175.128 176.600 0.031 0.000 0.900 65 E CA -0.571 55.843 56.400 0.024 0.000 0.755 65 E CB 1.217 30.922 29.700 0.009 0.000 1.117 65 E HN 0.519 nan 8.360 nan 0.000 0.410 66 I N 4.786 125.393 120.570 0.061 0.000 2.354 66 I HA 0.187 4.358 4.170 0.001 0.000 0.286 66 I C -0.041 176.145 176.117 0.116 0.000 1.007 66 I CA -0.990 60.355 61.300 0.075 0.000 1.167 66 I CB 1.398 39.443 38.000 0.076 0.000 1.320 66 I HN 0.746 nan 8.210 nan 0.000 0.458 67 C N 6.215 125.552 119.300 0.062 0.000 3.744 67 C HA -0.190 4.270 4.460 0.001 0.000 0.290 67 C C 1.672 176.611 174.990 -0.085 0.000 1.385 67 C CA 0.854 59.890 59.018 0.030 0.000 2.099 67 C CB -2.311 25.479 27.740 0.083 0.000 1.359 67 C HN 1.337 nan 8.230 nan 0.000 0.629 68 G N 0.570 109.310 108.800 -0.101 0.000 2.205 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.261 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.261 68 G C -0.060 174.700 174.900 -0.234 0.000 0.980 68 G CA 0.658 45.642 45.100 -0.193 0.000 0.632 68 G HN 1.078 nan 8.290 nan 0.000 0.533 69 H N 0.404 119.475 119.070 0.002 0.000 2.472 69 H HA 0.590 5.146 4.556 0.001 0.000 0.338 69 H C -0.125 175.204 175.328 0.002 0.000 1.133 69 H CA -0.255 55.795 56.048 0.003 0.000 1.216 69 H CB 1.501 31.266 29.762 0.004 0.000 1.497 69 H HN 0.168 nan 8.280 nan 0.000 0.500 70 K N 1.093 121.561 120.400 0.113 0.000 2.164 70 K HA 0.694 5.014 4.320 0.001 0.000 0.258 70 K C -0.742 175.892 176.600 0.056 0.000 0.951 70 K CA -0.578 55.747 56.287 0.063 0.000 0.844 70 K CB 2.173 34.696 32.500 0.038 0.000 1.099 70 K HN 0.711 nan 8.250 nan 0.000 0.435 71 A N 2.682 125.526 122.820 0.040 0.000 2.539 71 A HA 0.729 5.050 4.320 0.001 0.000 0.296 71 A C -1.372 176.226 177.584 0.023 0.000 1.073 71 A CA -0.707 51.347 52.037 0.028 0.000 0.700 71 A CB 1.068 20.082 19.000 0.024 0.000 1.296 71 A HN 0.658 nan 8.150 nan 0.000 0.405 72 I N 1.418 122.001 120.570 0.022 0.000 2.468 72 I HA 0.613 4.784 4.170 0.001 0.000 0.285 72 I C 0.462 176.594 176.117 0.025 0.000 1.039 72 I CA -0.091 61.223 61.300 0.023 0.000 1.074 72 I CB 1.987 40.001 38.000 0.024 0.000 1.228 72 I HN 0.952 nan 8.210 nan 0.000 0.436 73 G N 3.592 112.409 108.800 0.029 0.000 2.731 73 G HA2 0.442 4.402 3.960 0.001 0.000 0.309 73 G HA3 0.442 4.402 3.960 0.001 0.000 0.309 73 G C -1.269 173.660 174.900 0.047 0.000 1.273 73 G CA -0.311 44.809 45.100 0.034 0.000 0.798 73 G HN 0.311 nan 8.290 nan 0.000 0.509 74 T N 0.698 115.282 114.554 0.049 0.000 2.738 74 T HA 0.539 4.889 4.350 0.001 0.000 0.298 74 T C -0.478 174.261 174.700 0.064 0.000 0.962 74 T CA -0.229 61.912 62.100 0.068 0.000 0.972 74 T CB 1.460 70.363 68.868 0.059 0.000 0.928 74 T HN 0.381 nan 8.240 nan 0.000 0.474 75 V N 5.388 125.353 119.914 0.085 0.000 2.417 75 V HA 0.403 4.523 4.120 0.001 0.000 0.291 75 V C -0.172 175.993 176.094 0.117 0.000 1.024 75 V CA -0.860 61.481 62.300 0.068 0.000 0.861 75 V CB 1.395 33.234 31.823 0.027 0.000 0.985 75 V HN 0.774 nan 8.190 nan 0.000 0.436 76 L N 5.851 127.124 121.223 0.083 0.000 2.265 76 L HA 0.517 4.857 4.340 0.001 0.000 0.289 76 L C -0.362 176.548 176.870 0.065 0.000 1.033 76 L CA -0.660 54.237 54.840 0.094 0.000 0.814 76 L CB 1.644 43.737 42.059 0.056 0.000 1.203 76 L HN 0.320 nan 8.230 nan 0.000 0.423 77 V N 3.095 123.065 119.914 0.094 0.000 2.385 77 V HA 0.653 4.773 4.120 0.001 0.000 0.269 77 V C 0.675 176.768 176.094 -0.002 0.000 1.043 77 V CA -0.082 62.233 62.300 0.023 0.000 0.906 77 V CB 1.072 32.906 31.823 0.018 0.000 0.995 77 V HN 0.908 nan 8.190 nan 0.000 0.467 78 G N 5.456 114.243 108.800 -0.022 0.000 2.680 78 G HA2 0.646 4.607 3.960 0.001 0.000 0.290 78 G HA3 0.646 4.607 3.960 0.001 0.000 0.290 78 G C -2.841 172.031 174.900 -0.046 0.000 1.355 78 G CA -1.216 43.863 45.100 -0.034 0.000 0.903 78 G HN 0.463 nan 8.290 nan 0.000 0.474 79 P HA 0.141 nan 4.420 nan 0.000 0.235 79 P C 0.029 177.291 177.300 -0.064 0.000 1.765 79 P CA 0.276 63.338 63.100 -0.063 0.000 1.034 79 P CB 0.079 31.734 31.700 -0.076 0.000 1.984 80 T N 1.469 115.992 114.554 -0.050 0.000 2.943 80 T HA 0.419 4.770 4.350 0.001 0.000 0.284 80 T C -1.257 173.418 174.700 -0.041 0.000 1.015 80 T CA -1.787 60.285 62.100 -0.046 0.000 1.042 80 T CB 0.765 69.612 68.868 -0.034 0.000 1.055 80 T HN -0.022 nan 8.240 nan 0.000 0.500 81 P HA 0.251 nan 4.420 nan 0.000 0.217 81 P C -0.276 177.009 177.300 -0.025 0.000 1.151 81 P CA 0.857 63.939 63.100 -0.031 0.000 0.828 81 P CB 0.116 31.799 31.700 -0.029 0.000 0.788 82 I N -3.195 117.361 120.570 -0.022 0.000 3.074 82 I HA 0.327 4.498 4.170 0.001 0.000 0.310 82 I C -0.556 175.550 176.117 -0.018 0.000 1.153 82 I CA -1.405 59.885 61.300 -0.018 0.000 0.993 82 I CB 1.592 39.583 38.000 -0.014 0.000 1.237 82 I HN -0.356 nan 8.210 nan 0.000 0.443 83 N N 2.644 121.335 118.700 -0.016 0.000 2.514 83 N HA 0.571 5.312 4.740 0.001 0.000 0.277 83 N C -0.933 174.570 175.510 -0.010 0.000 1.126 83 N CA 0.010 53.051 53.050 -0.015 0.000 0.978 83 N CB 1.446 39.924 38.487 -0.015 0.000 1.106 83 N HN 0.440 nan 8.380 nan 0.000 0.461 84 I N 2.257 122.822 120.570 -0.008 0.000 2.545 84 I HA 0.343 4.513 4.170 0.001 0.000 0.292 84 I C -0.570 175.547 176.117 -0.001 0.000 1.040 84 I CA -0.681 60.617 61.300 -0.005 0.000 1.068 84 I CB 1.987 39.984 38.000 -0.006 0.000 1.251 84 I HN 0.157 nan 8.210 nan 0.000 0.424 85 I N 5.024 125.595 120.570 0.001 0.000 2.390 85 I HA 0.383 4.553 4.170 0.001 0.000 0.283 85 I C 0.675 176.794 176.117 0.003 0.000 1.016 85 I CA -0.105 61.197 61.300 0.003 0.000 1.151 85 I CB 0.833 38.837 38.000 0.005 0.000 1.293 85 I HN 0.629 nan 8.210 nan 0.000 0.458 86 G N 5.335 114.137 108.800 0.005 0.000 2.543 86 G HA2 0.358 4.319 3.960 0.001 0.000 0.290 86 G HA3 0.358 4.319 3.960 0.001 0.000 0.290 86 G C 0.918 175.820 174.900 0.004 0.000 1.310 86 G CA -0.448 44.655 45.100 0.005 0.000 1.025 86 G HN 0.563 nan 8.290 nan 0.000 0.502 87 R N 0.128 120.630 120.500 0.004 0.000 2.105 87 R HA -0.148 4.193 4.340 0.001 0.000 0.239 87 R C 2.406 178.709 176.300 0.004 0.000 1.135 87 R CA 1.521 57.623 56.100 0.003 0.000 0.967 87 R CB -0.220 30.082 30.300 0.005 0.000 0.861 87 R HN 0.725 nan 8.270 nan 0.000 0.442 88 N N 1.074 119.778 118.700 0.008 0.000 2.430 88 N HA -0.191 4.549 4.740 0.001 0.000 0.186 88 N C 1.407 176.922 175.510 0.008 0.000 1.032 88 N CA 1.392 54.448 53.050 0.010 0.000 0.893 88 N CB -0.123 38.373 38.487 0.016 0.000 0.957 88 N HN 0.321 nan 8.380 nan 0.000 0.442 89 L N -0.512 120.715 121.223 0.006 0.000 2.577 89 L HA 0.246 4.587 4.340 0.001 0.000 0.225 89 L C 2.311 179.177 176.870 -0.006 0.000 1.053 89 L CA -0.052 54.791 54.840 0.004 0.000 0.866 89 L CB -0.012 42.052 42.059 0.008 0.000 1.132 89 L HN -0.026 nan 8.230 nan 0.000 0.486 90 L N 0.204 121.422 121.223 -0.008 0.000 2.131 90 L HA -0.164 4.177 4.340 0.001 0.000 0.210 90 L C 2.723 179.577 176.870 -0.026 0.000 1.092 90 L CA 1.855 56.684 54.840 -0.019 0.000 0.759 90 L CB -0.753 41.299 42.059 -0.012 0.000 0.903 90 L HN 0.450 nan 8.230 nan 0.000 0.435 91 T N -3.963 110.582 114.554 -0.016 0.000 2.857 91 T HA -0.173 4.178 4.350 0.001 0.000 0.266 91 T C 1.837 176.523 174.700 -0.023 0.000 1.048 91 T CA 0.569 62.659 62.100 -0.017 0.000 1.139 91 T CB -0.190 68.674 68.868 -0.008 0.000 0.874 91 T HN 0.241 nan 8.240 nan 0.000 0.455 92 Q N 1.343 121.132 119.800 -0.019 0.000 2.030 92 Q HA -0.061 4.280 4.340 0.001 0.000 0.204 92 Q C 2.574 178.550 176.000 -0.040 0.000 0.986 92 Q CA 1.825 57.617 55.803 -0.018 0.000 0.843 92 Q CB -0.450 28.285 28.738 -0.005 0.000 0.904 92 Q HN 0.858 nan 8.270 nan 0.000 0.420 93 I N -3.242 117.287 120.570 -0.068 0.000 3.291 93 I HA 0.174 4.344 4.170 0.001 0.000 0.279 93 I C 0.932 176.938 176.117 -0.184 0.000 1.294 93 I CA 0.938 62.144 61.300 -0.157 0.000 1.428 93 I CB -0.425 37.447 38.000 -0.213 0.000 1.070 93 I HN 0.226 nan 8.210 nan 0.000 0.478 94 G N 1.242 109.981 108.800 -0.103 0.000 2.171 94 G HA2 -0.280 3.681 3.960 0.001 0.000 0.238 94 G HA3 -0.280 3.681 3.960 0.001 0.000 0.238 94 G C 0.157 175.014 174.900 -0.072 0.000 1.039 94 G CA -0.011 45.041 45.100 -0.080 0.000 0.759 94 G HN 0.567 nan 8.290 nan 0.000 0.501 95 C N 2.242 121.503 119.300 -0.065 0.000 2.576 95 C HA 0.741 5.202 4.460 0.001 0.000 0.401 95 C C 1.153 176.132 174.990 -0.019 0.000 1.314 95 C CA 0.736 59.728 59.018 -0.043 0.000 1.855 95 C CB -0.746 26.970 27.740 -0.039 0.000 2.537 95 C HN 0.831 nan 8.230 nan 0.000 0.578 96 T N 5.251 119.800 114.554 -0.008 0.000 2.908 96 T HA 0.597 4.948 4.350 0.001 0.000 0.290 96 T C -0.816 173.901 174.700 0.028 0.000 1.034 96 T CA -0.836 61.268 62.100 0.007 0.000 1.010 96 T CB 1.539 70.407 68.868 0.000 0.000 1.068 96 T HN 0.466 nan 8.240 nan 0.000 0.481 97 L N 2.564 123.818 121.223 0.053 0.000 2.295 97 L HA 0.659 5.000 4.340 0.001 0.000 0.285 97 L C -1.116 175.839 176.870 0.141 0.000 1.035 97 L CA -0.459 54.442 54.840 0.102 0.000 0.806 97 L CB 0.937 43.072 42.059 0.126 0.000 1.214 97 L HN 0.676 nan 8.230 nan 0.000 0.426 98 N N 4.816 123.619 118.700 0.172 0.000 2.238 98 N HA 0.799 5.539 4.740 0.001 0.000 0.302 98 N C -1.101 174.593 175.510 0.307 0.000 1.072 98 N CA -0.222 52.917 53.050 0.148 0.000 0.792 98 N CB 1.948 40.475 38.487 0.067 0.000 1.425 98 N HN 0.473 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574