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 1nap_1_C DATA FIRST_RESID 24 DATA SEQUENCE RcLcIKTTSG IHPKNIQSLE VIGKGTHcNQ VEVIATLKDG RKIcLDPDAP DATA SEQUENCE RIKKIVQKKL AGD 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.328 176.300 0.047 0.000 0.893 24 R CA 0.000 56.142 56.100 0.071 0.000 0.921 24 R CB 0.000 30.333 30.300 0.055 0.000 0.687 25 c N 1.829 120.454 118.600 0.042 0.000 2.275 25 c HA -0.041 4.528 4.570 -0.001 0.000 0.391 25 c C 2.253 176.354 174.090 0.018 0.000 1.503 25 c CA 0.198 56.543 56.329 0.027 0.000 1.502 25 c CB -1.031 41.491 42.510 0.020 0.000 2.529 25 c HN 0.678 nan 8.230 nan 0.000 0.588 26 L N 4.048 125.280 121.223 0.015 0.000 2.068 26 L HA 0.116 4.455 4.340 -0.001 0.000 0.204 26 L C 1.461 178.335 176.870 0.007 0.000 1.076 26 L CA 1.543 56.389 54.840 0.009 0.000 0.753 26 L CB -0.474 41.590 42.059 0.009 0.000 0.910 26 L HN 0.786 nan 8.230 nan 0.000 0.439 27 c N 1.994 120.598 118.600 0.007 0.000 2.551 27 c HA 0.122 4.691 4.570 -0.001 0.000 0.369 27 c C 2.187 176.280 174.090 0.004 0.000 1.154 27 c CA -0.710 55.622 56.329 0.005 0.000 1.456 27 c CB -1.728 40.785 42.510 0.004 0.000 2.037 27 c HN 0.461 nan 8.230 nan 0.000 0.547 28 I N 1.920 122.492 120.570 0.003 0.000 2.286 28 I HA -0.008 4.162 4.170 -0.001 0.000 0.245 28 I C 1.327 177.445 176.117 0.001 0.000 1.104 28 I CA 1.612 62.913 61.300 0.002 0.000 1.397 28 I CB -0.410 37.591 38.000 0.001 0.000 1.072 28 I HN 0.496 nan 8.210 nan 0.000 0.417 29 K N 0.842 121.241 120.400 -0.001 0.000 2.371 29 K HA 0.472 4.792 4.320 -0.001 0.000 0.251 29 K C -0.347 176.251 176.600 -0.003 0.000 0.934 29 K CA -0.366 55.920 56.287 -0.002 0.000 0.798 29 K CB 2.417 34.915 32.500 -0.003 0.000 1.204 29 K HN 0.108 nan 8.250 nan 0.000 0.427 30 T N -1.764 112.787 114.554 -0.005 0.000 2.841 30 T HA 0.431 4.780 4.350 -0.001 0.000 0.285 30 T C 0.155 174.850 174.700 -0.010 0.000 0.991 30 T CA -0.679 61.417 62.100 -0.006 0.000 0.966 30 T CB 1.174 70.039 68.868 -0.005 0.000 0.962 30 T HN 0.548 nan 8.240 nan 0.000 0.438 31 T N -0.398 114.149 114.554 -0.012 0.000 2.927 31 T HA 0.646 4.995 4.350 -0.001 0.000 0.281 31 T C 0.893 175.579 174.700 -0.023 0.000 0.998 31 T CA -0.121 61.968 62.100 -0.018 0.000 1.019 31 T CB 1.559 70.415 68.868 -0.020 0.000 1.061 31 T HN 1.152 nan 8.240 nan 0.000 0.518 32 S N -0.922 114.759 115.700 -0.032 0.000 2.820 32 S HA 0.341 4.810 4.470 -0.001 0.000 0.265 32 S C 0.806 175.364 174.600 -0.069 0.000 1.043 32 S CA -0.136 58.041 58.200 -0.039 0.000 1.245 32 S CB -0.109 63.072 63.200 -0.030 0.000 1.187 32 S HN 1.203 nan 8.310 nan 0.000 0.673 33 G N 1.789 110.546 108.800 -0.072 0.000 3.288 33 G HA2 0.685 4.644 3.960 -0.001 0.000 0.337 33 G HA3 0.685 4.644 3.960 -0.001 0.000 0.337 33 G C -0.893 173.938 174.900 -0.116 0.000 1.142 33 G CA -0.465 44.570 45.100 -0.108 0.000 1.304 33 G HN 0.529 nan 8.290 nan 0.000 0.475 34 I N 0.125 120.597 120.570 -0.162 0.000 2.918 34 I HA 0.479 4.649 4.170 -0.001 0.000 0.301 34 I C -1.483 174.534 176.117 -0.165 0.000 1.312 34 I CA -1.078 60.152 61.300 -0.116 0.000 1.007 34 I CB 2.663 40.636 38.000 -0.045 0.000 1.281 34 I HN 0.419 nan 8.210 nan 0.000 0.440 35 H N 5.688 124.758 119.070 0.001 0.000 2.572 35 H HA 0.355 4.910 4.556 -0.001 0.000 0.359 35 H C -1.916 173.412 175.328 0.001 0.000 1.134 35 H CA -1.448 54.601 56.048 0.001 0.000 1.187 35 H CB 2.059 31.821 29.762 0.001 0.000 1.597 35 H HN 0.308 nan 8.280 nan 0.000 0.524 36 P HA -0.395 nan 4.420 nan 0.000 0.232 36 P C 1.276 178.607 177.300 0.052 0.000 1.135 36 P CA 1.691 64.840 63.100 0.082 0.000 0.969 36 P CB 0.288 32.013 31.700 0.041 0.000 0.777 37 K N -1.197 119.231 120.400 0.047 0.000 2.077 37 K HA -0.170 4.150 4.320 -0.001 0.000 0.213 37 K C 1.588 178.205 176.600 0.028 0.000 1.051 37 K CA 1.708 58.013 56.287 0.030 0.000 0.929 37 K CB -1.489 31.028 32.500 0.028 0.000 0.715 37 K HN 0.279 nan 8.250 nan 0.000 0.451 38 N N 0.150 118.870 118.700 0.034 0.000 2.457 38 N HA 0.015 4.754 4.740 -0.001 0.000 0.180 38 N C 0.278 175.800 175.510 0.019 0.000 1.050 38 N CA 0.290 53.354 53.050 0.024 0.000 0.906 38 N CB 0.034 38.535 38.487 0.023 0.000 0.968 38 N HN 0.218 nan 8.380 nan 0.000 0.445 39 I N 1.569 122.153 120.570 0.022 0.000 2.363 39 I HA -0.009 4.161 4.170 -0.001 0.000 0.292 39 I C 1.654 177.779 176.117 0.014 0.000 1.075 39 I CA -0.080 61.230 61.300 0.018 0.000 1.333 39 I CB 1.042 39.055 38.000 0.021 0.000 1.415 39 I HN 0.154 nan 8.210 nan 0.000 0.502 40 Q N 5.699 125.506 119.800 0.011 0.000 2.089 40 Q HA -0.028 4.311 4.340 -0.001 0.000 0.195 40 Q C 0.344 176.349 176.000 0.008 0.000 0.963 40 Q CA 0.965 56.773 55.803 0.008 0.000 0.834 40 Q CB 0.474 29.216 28.738 0.007 0.000 0.906 40 Q HN 0.781 nan 8.270 nan 0.000 0.452 41 S N -1.047 114.657 115.700 0.008 0.000 2.596 41 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 41 S C -1.108 173.497 174.600 0.007 0.000 1.155 41 S CA -1.094 57.111 58.200 0.007 0.000 0.827 41 S CB 1.325 64.529 63.200 0.006 0.000 1.130 41 S HN 0.223 nan 8.310 nan 0.000 0.467 42 L N 0.615 121.842 121.223 0.007 0.000 2.388 42 L HA 0.743 5.082 4.340 -0.001 0.000 0.264 42 L C -0.525 176.348 176.870 0.006 0.000 0.998 42 L CA -0.592 54.252 54.840 0.007 0.000 0.817 42 L CB 2.093 44.157 42.059 0.008 0.000 1.338 42 L HN 0.862 nan 8.230 nan 0.000 0.414 43 E N 1.266 121.470 120.200 0.006 0.000 2.241 43 E HA 0.523 4.872 4.350 -0.001 0.000 0.263 43 E C -1.778 174.825 176.600 0.006 0.000 0.882 43 E CA -0.602 55.802 56.400 0.006 0.000 0.769 43 E CB 2.444 32.147 29.700 0.006 0.000 1.185 43 E HN 0.366 nan 8.360 nan 0.000 0.415 44 V N 6.582 126.500 119.914 0.006 0.000 2.328 44 V HA 0.371 4.490 4.120 -0.001 0.000 0.278 44 V C -0.037 176.061 176.094 0.006 0.000 1.021 44 V CA -0.488 61.816 62.300 0.006 0.000 0.838 44 V CB 0.859 32.685 31.823 0.005 0.000 0.999 44 V HN 0.594 nan 8.190 nan 0.000 0.447 45 I N 4.231 124.805 120.570 0.007 0.000 2.339 45 I HA 0.527 4.697 4.170 -0.001 0.000 0.290 45 I C 1.069 177.190 176.117 0.007 0.000 0.994 45 I CA -0.359 60.947 61.300 0.009 0.000 1.191 45 I CB 1.550 39.557 38.000 0.012 0.000 1.343 45 I HN 0.653 nan 8.210 nan 0.000 0.458 46 G N 5.471 114.275 108.800 0.006 0.000 2.527 46 G HA2 0.216 4.176 3.960 -0.001 0.000 0.248 46 G HA3 0.216 4.176 3.960 -0.001 0.000 0.248 46 G C -0.048 174.853 174.900 0.002 0.000 1.231 46 G CA -0.688 44.413 45.100 0.003 0.000 0.838 46 G HN 0.734 nan 8.290 nan 0.000 0.570 47 K N 0.306 120.704 120.400 -0.003 0.000 2.380 47 K HA 0.493 4.813 4.320 -0.001 0.000 0.267 47 K C 0.306 176.896 176.600 -0.016 0.000 0.990 47 K CA 0.061 56.344 56.287 -0.008 0.000 0.946 47 K CB 0.685 33.178 32.500 -0.011 0.000 0.937 47 K HN 0.630 nan 8.250 nan 0.000 0.491 48 G N -0.287 108.496 108.800 -0.029 0.000 2.645 48 G HA2 0.203 4.162 3.960 -0.001 0.000 0.292 48 G HA3 0.203 4.162 3.960 -0.001 0.000 0.292 48 G C 0.493 175.314 174.900 -0.132 0.000 1.415 48 G CA -0.198 44.866 45.100 -0.060 0.000 0.785 48 G HN 0.578 nan 8.290 nan 0.000 0.483 49 T N -2.446 111.959 114.554 -0.248 0.000 2.946 49 T HA -0.152 4.197 4.350 -0.001 0.000 0.271 49 T C 1.004 175.337 174.700 -0.611 0.000 1.104 49 T CA 1.940 63.781 62.100 -0.433 0.000 1.114 49 T CB -0.357 68.209 68.868 -0.502 0.000 0.867 49 T HN 0.509 nan 8.240 nan 0.000 0.513 50 H N -1.096 117.974 119.070 -0.000 0.000 2.542 50 H HA 0.525 5.082 4.556 0.000 0.000 0.283 50 H C 0.002 175.330 175.328 -0.000 0.000 1.059 50 H CA -0.528 55.520 56.048 -0.000 0.000 1.162 50 H CB -0.164 29.598 29.762 -0.000 0.000 1.539 50 H HN 0.373 nan 8.280 nan 0.000 0.543 51 c N 1.570 120.186 118.600 0.027 0.000 3.050 51 c HA 0.148 4.717 4.570 -0.001 0.000 0.416 51 c C 0.337 174.425 174.090 -0.004 0.000 0.994 51 c CA -0.778 55.565 56.329 0.023 0.000 1.222 51 c CB 0.498 43.029 42.510 0.036 0.000 1.612 51 c HN 0.392 nan 8.230 nan 0.000 0.550 52 N N 2.057 120.754 118.700 -0.005 0.000 2.412 52 N HA 0.070 4.809 4.740 -0.001 0.000 0.184 52 N C -0.076 175.431 175.510 -0.006 0.000 1.101 52 N CA 0.497 53.540 53.050 -0.010 0.000 0.881 52 N CB 0.307 38.789 38.487 -0.010 0.000 0.969 52 N HN 0.705 nan 8.380 nan 0.000 0.459 53 Q N -0.442 119.358 119.800 -0.000 0.000 2.348 53 Q HA 0.445 4.784 4.340 -0.001 0.000 0.271 53 Q C -0.470 175.532 176.000 0.002 0.000 1.067 53 Q CA -0.629 55.174 55.803 0.001 0.000 0.839 53 Q CB 2.455 31.194 28.738 0.002 0.000 1.354 53 Q HN -0.181 nan 8.270 nan 0.000 0.447 54 V N 1.969 121.884 119.914 0.001 0.000 2.637 54 V HA 0.126 4.245 4.120 -0.001 0.000 0.296 54 V C -0.056 176.040 176.094 0.004 0.000 1.046 54 V CA 0.019 62.320 62.300 0.003 0.000 1.066 54 V CB 0.788 32.612 31.823 0.001 0.000 0.968 54 V HN 0.647 nan 8.190 nan 0.000 0.483 55 E N 3.058 123.261 120.200 0.006 0.000 2.183 55 E HA 0.596 4.945 4.350 -0.001 0.000 0.271 55 E C -1.477 175.126 176.600 0.005 0.000 0.919 55 E CA -0.642 55.762 56.400 0.006 0.000 0.781 55 E CB 2.485 32.190 29.700 0.009 0.000 1.140 55 E HN 0.412 nan 8.360 nan 0.000 0.402 56 V N 4.754 124.671 119.914 0.004 0.000 2.409 56 V HA 0.380 4.499 4.120 -0.001 0.000 0.290 56 V C -0.352 175.744 176.094 0.003 0.000 1.017 56 V CA -0.571 61.731 62.300 0.004 0.000 0.841 56 V CB 1.065 32.889 31.823 0.003 0.000 1.003 56 V HN 0.581 nan 8.190 nan 0.000 0.426 57 I N 4.182 124.755 120.570 0.004 0.000 2.362 57 I HA 0.729 4.898 4.170 -0.001 0.000 0.289 57 I C 0.424 176.543 176.117 0.004 0.000 0.994 57 I CA -0.521 60.782 61.300 0.004 0.000 1.158 57 I CB 1.841 39.843 38.000 0.004 0.000 1.315 57 I HN 0.646 nan 8.210 nan 0.000 0.451 58 A N 4.489 127.311 122.820 0.004 0.000 2.305 58 A HA 0.707 5.026 4.320 -0.001 0.000 0.322 58 A C -0.108 177.479 177.584 0.005 0.000 1.187 58 A CA -0.380 51.660 52.037 0.005 0.000 0.825 58 A CB 0.783 19.786 19.000 0.005 0.000 1.164 58 A HN 0.653 nan 8.150 nan 0.000 0.498 59 T N 3.439 117.997 114.554 0.006 0.000 2.749 59 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 59 T C -0.222 174.482 174.700 0.006 0.000 0.970 59 T CA -0.215 61.888 62.100 0.005 0.000 0.980 59 T CB 0.334 69.204 68.868 0.005 0.000 0.924 59 T HN 0.359 nan 8.240 nan 0.000 0.456 60 L N 3.475 124.701 121.223 0.006 0.000 2.399 60 L HA 0.433 4.773 4.340 -0.001 0.000 0.265 60 L C 1.774 178.648 176.870 0.007 0.000 1.089 60 L CA -0.351 54.493 54.840 0.007 0.000 0.802 60 L CB 0.675 42.738 42.059 0.006 0.000 1.180 60 L HN 0.483 nan 8.230 nan 0.000 0.454 61 K N 0.967 121.372 120.400 0.008 0.000 2.218 61 K HA -0.177 4.143 4.320 -0.001 0.000 0.205 61 K C 0.878 177.481 176.600 0.006 0.000 1.046 61 K CA 1.422 57.713 56.287 0.007 0.000 0.933 61 K CB -0.232 32.273 32.500 0.008 0.000 0.728 61 K HN 0.750 nan 8.250 nan 0.000 0.454 62 D N -1.114 119.290 120.400 0.005 0.000 2.340 62 D HA 0.025 4.664 4.640 -0.001 0.000 0.220 62 D C 1.150 177.452 176.300 0.004 0.000 1.039 62 D CA 0.831 54.834 54.000 0.004 0.000 0.866 62 D CB 0.149 40.952 40.800 0.004 0.000 0.913 62 D HN 0.252 nan 8.370 nan 0.000 0.523 63 G N 0.162 108.964 108.800 0.004 0.000 2.217 63 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.246 63 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.246 63 G C 0.518 175.420 174.900 0.003 0.000 0.990 63 G CA 0.018 45.120 45.100 0.003 0.000 0.627 63 G HN 0.485 nan 8.290 nan 0.000 0.522 64 R N 0.913 121.414 120.500 0.003 0.000 2.774 64 R HA 0.601 4.940 4.340 -0.001 0.000 0.269 64 R C 0.436 176.738 176.300 0.002 0.000 1.068 64 R CA 0.378 56.480 56.100 0.002 0.000 1.180 64 R CB 0.379 30.680 30.300 0.002 0.000 1.077 64 R HN 0.185 nan 8.270 nan 0.000 0.513 65 K N 2.607 123.008 120.400 0.002 0.000 2.371 65 K HA 0.486 4.805 4.320 -0.001 0.000 0.251 65 K C -0.608 175.992 176.600 0.001 0.000 0.934 65 K CA -0.641 55.647 56.287 0.002 0.000 0.798 65 K CB 1.957 34.458 32.500 0.002 0.000 1.204 65 K HN 0.637 nan 8.250 nan 0.000 0.427 66 I N -2.492 118.078 120.570 0.001 0.000 2.865 66 I HA 0.517 4.687 4.170 -0.001 0.000 0.302 66 I C -0.851 175.265 176.117 -0.001 0.000 1.140 66 I CA -0.999 60.301 61.300 -0.001 0.000 1.021 66 I CB 2.069 40.067 38.000 -0.003 0.000 1.233 66 I HN 0.353 nan 8.210 nan 0.000 0.427 67 c N 5.118 123.717 118.600 -0.002 0.000 2.319 67 c HA 0.665 5.234 4.570 -0.001 0.000 0.335 67 c C 0.279 174.367 174.090 -0.004 0.000 1.274 67 c CA -0.483 55.846 56.329 -0.001 0.000 1.806 67 c CB 0.395 42.904 42.510 -0.000 0.000 2.329 67 c HN 0.536 nan 8.230 nan 0.000 0.524 68 L N 2.433 123.654 121.223 -0.003 0.000 2.334 68 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 68 L C 0.064 176.931 176.870 -0.004 0.000 1.036 68 L CA -0.320 54.517 54.840 -0.005 0.000 0.807 68 L CB 0.887 42.944 42.059 -0.004 0.000 1.231 68 L HN 0.570 nan 8.230 nan 0.000 0.438 69 D N 3.728 124.124 120.400 -0.007 0.000 2.338 69 D HA 0.108 4.747 4.640 -0.001 0.000 0.255 69 D C -1.528 174.770 176.300 -0.003 0.000 1.237 69 D CA -1.883 52.114 54.000 -0.005 0.000 0.883 69 D CB 1.451 42.246 40.800 -0.008 0.000 1.087 69 D HN 0.233 nan 8.370 nan 0.000 0.485 70 P HA -0.066 nan 4.420 nan 0.000 0.226 70 P C 0.261 177.561 177.300 -0.000 0.000 1.153 70 P CA 0.696 63.797 63.100 0.000 0.000 0.777 70 P CB 0.592 32.293 31.700 0.001 0.000 0.794 71 D N -0.300 120.099 120.400 -0.001 0.000 2.366 71 D HA 0.108 4.748 4.640 -0.001 0.000 0.205 71 D C 0.924 177.223 176.300 -0.001 0.000 1.022 71 D CA 0.141 54.141 54.000 -0.001 0.000 0.868 71 D CB -0.020 40.779 40.800 -0.001 0.000 0.953 71 D HN 0.088 nan 8.370 nan 0.000 0.514 72 A N 2.111 124.929 122.820 -0.003 0.000 2.492 72 A HA 0.240 4.559 4.320 -0.001 0.000 0.254 72 A C -1.429 176.155 177.584 -0.001 0.000 1.091 72 A CA -0.835 51.200 52.037 -0.004 0.000 0.768 72 A CB 0.600 19.595 19.000 -0.009 0.000 1.028 72 A HN -0.097 nan 8.150 nan 0.000 0.498 73 P HA -0.182 nan 4.420 nan 0.000 0.216 73 P C 1.680 178.986 177.300 0.009 0.000 1.150 73 P CA 1.191 64.294 63.100 0.005 0.000 0.837 73 P CB 0.095 31.798 31.700 0.006 0.000 0.786 74 R N 0.076 120.580 120.500 0.006 0.000 2.083 74 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 74 R C 2.017 178.325 176.300 0.014 0.000 1.137 74 R CA 1.740 57.847 56.100 0.011 0.000 0.951 74 R CB -0.746 29.548 30.300 -0.010 0.000 0.851 74 R HN 0.041 nan 8.270 nan 0.000 0.434 75 I N 1.348 121.919 120.570 0.003 0.000 2.315 75 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 75 I C 1.919 178.043 176.117 0.011 0.000 1.117 75 I CA 1.463 62.766 61.300 0.005 0.000 1.404 75 I CB -0.900 37.099 38.000 -0.002 0.000 1.071 75 I HN 0.258 nan 8.210 nan 0.000 0.419 76 K N 1.010 121.415 120.400 0.010 0.000 2.147 76 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 76 K C 2.046 178.654 176.600 0.015 0.000 1.049 76 K CA 1.094 57.387 56.287 0.010 0.000 0.936 76 K CB -0.076 32.429 32.500 0.008 0.000 0.722 76 K HN 0.364 nan 8.250 nan 0.000 0.446 77 K N 0.863 121.275 120.400 0.020 0.000 2.057 77 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 77 K C 2.127 178.745 176.600 0.031 0.000 1.050 77 K CA 1.040 57.342 56.287 0.026 0.000 0.935 77 K CB -0.139 32.380 32.500 0.033 0.000 0.715 77 K HN 0.079 nan 8.250 nan 0.000 0.439 78 I N 1.075 121.668 120.570 0.039 0.000 2.264 78 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 78 I C 2.211 178.345 176.117 0.029 0.000 1.111 78 I CA 1.114 62.441 61.300 0.046 0.000 1.382 78 I CB -0.213 37.819 38.000 0.052 0.000 1.060 78 I HN -0.043 nan 8.210 nan 0.000 0.418 79 V N 0.367 120.293 119.914 0.021 0.000 2.323 79 V HA -0.304 3.815 4.120 -0.001 0.000 0.244 79 V C 2.438 178.540 176.094 0.013 0.000 1.041 79 V CA 2.047 64.356 62.300 0.015 0.000 1.025 79 V CB -0.707 31.123 31.823 0.011 0.000 0.656 79 V HN 0.527 nan 8.190 nan 0.000 0.451 80 Q N 0.025 119.832 119.800 0.013 0.000 2.170 80 Q HA -0.258 4.081 4.340 -0.001 0.000 0.203 80 Q C 2.204 178.210 176.000 0.009 0.000 0.976 80 Q CA 1.799 57.607 55.803 0.010 0.000 0.858 80 Q CB -0.032 28.712 28.738 0.010 0.000 0.907 80 Q HN 0.593 nan 8.270 nan 0.000 0.433 81 K N -0.224 120.184 120.400 0.012 0.000 2.076 81 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 81 K C 2.172 178.777 176.600 0.008 0.000 1.051 81 K CA 0.858 57.150 56.287 0.009 0.000 0.949 81 K CB 0.161 32.667 32.500 0.011 0.000 0.726 81 K HN 0.038 nan 8.250 nan 0.000 0.443 82 K N 0.852 121.259 120.400 0.011 0.000 2.103 82 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 82 K C 2.003 178.607 176.600 0.007 0.000 1.048 82 K CA 0.862 57.155 56.287 0.010 0.000 0.930 82 K CB -0.279 32.228 32.500 0.012 0.000 0.716 82 K HN 0.078 nan 8.250 nan 0.000 0.444 83 L N 0.633 121.861 121.223 0.007 0.000 2.275 83 L HA -0.033 4.307 4.340 -0.001 0.000 0.215 83 L C 1.841 178.713 176.870 0.004 0.000 1.119 83 L CA 1.324 56.167 54.840 0.005 0.000 0.790 83 L CB -0.379 41.683 42.059 0.006 0.000 0.919 83 L HN 0.083 nan 8.230 nan 0.000 0.443 84 A N -1.764 121.058 122.820 0.004 0.000 2.220 84 A HA 0.483 4.803 4.320 -0.001 0.000 0.211 84 A C 1.657 179.242 177.584 0.001 0.000 1.176 84 A CA 0.509 52.547 52.037 0.002 0.000 0.834 84 A CB -0.335 18.666 19.000 0.002 0.000 0.868 84 A HN 0.642 nan 8.150 nan 0.000 0.488 85 G N 0.095 108.896 108.800 0.002 0.000 2.136 85 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 85 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 85 G C -0.039 174.860 174.900 -0.001 0.000 0.989 85 G CA 0.552 45.652 45.100 0.001 0.000 0.682 85 G HN 0.749 nan 8.290 nan 0.000 0.522 86 D N 0.000 120.399 120.400 -0.002 0.000 6.856 86 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 86 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 86 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683