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 1j0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.476 177.584 -0.181 0.000 1.274 1 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 2 P HA 0.449 nan 4.420 nan 0.000 0.266 2 P C -0.721 176.428 177.300 -0.251 0.000 1.195 2 P CA 0.272 63.133 63.100 -0.398 0.000 0.768 2 P CB 0.284 31.449 31.700 -0.891 0.000 0.838 3 K N 1.212 121.493 120.400 -0.198 0.000 2.221 3 K HA 0.680 4.999 4.320 -0.001 0.000 0.258 3 K C -0.295 176.216 176.600 -0.149 0.000 0.944 3 K CA -0.737 55.473 56.287 -0.129 0.000 0.823 3 K CB 1.808 34.250 32.500 -0.096 0.000 1.113 3 K HN 0.502 nan 8.250 nan 0.000 0.431 4 A N 3.909 126.654 122.820 -0.124 0.000 2.498 4 A HA 0.238 4.558 4.320 -0.001 0.000 0.239 4 A C -1.675 175.757 177.584 -0.254 0.000 1.068 4 A CA -0.680 51.204 52.037 -0.255 0.000 0.766 4 A CB -0.657 18.248 19.000 -0.158 0.000 1.003 4 A HN 0.602 nan 8.150 nan 0.000 0.497 5 P HA 0.446 nan 4.420 nan 0.000 0.279 5 P C -0.060 177.194 177.300 -0.076 0.000 1.282 5 P CA -0.188 62.814 63.100 -0.163 0.000 0.788 5 P CB 0.598 32.239 31.700 -0.098 0.000 1.139 6 A N 0.677 123.496 122.820 -0.002 0.000 2.466 6 A HA 0.116 4.436 4.320 -0.001 0.000 0.238 6 A C 0.328 177.967 177.584 0.091 0.000 1.074 6 A CA -0.018 52.039 52.037 0.035 0.000 0.774 6 A CB -0.693 18.325 19.000 0.030 0.000 1.015 6 A HN 0.498 nan 8.150 nan 0.000 0.498 7 D N -0.217 120.228 120.400 0.075 0.000 2.363 7 D HA 0.414 5.053 4.640 -0.001 0.000 0.240 7 D C 1.252 177.595 176.300 0.071 0.000 1.236 7 D CA 1.570 55.614 54.000 0.074 0.000 0.927 7 D CB 0.427 41.244 40.800 0.030 0.000 1.150 7 D HN 1.221 nan 8.370 nan 0.000 0.458 8 G N 0.157 108.994 108.800 0.062 0.000 2.149 8 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.235 8 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.235 8 G C 0.128 175.083 174.900 0.092 0.000 1.018 8 G CA -0.043 45.094 45.100 0.062 0.000 0.728 8 G HN 0.453 nan 8.290 nan 0.000 0.508 9 L N 0.411 121.721 121.223 0.145 0.000 2.361 9 L HA 0.498 4.838 4.340 -0.001 0.000 0.278 9 L C 0.768 177.728 176.870 0.150 0.000 1.113 9 L CA -0.460 54.481 54.840 0.169 0.000 0.849 9 L CB 0.501 42.724 42.059 0.272 0.000 1.155 9 L HN 0.165 nan 8.230 nan 0.000 0.452 10 K N 6.415 126.882 120.400 0.112 0.000 2.262 10 K HA 0.343 4.663 4.320 -0.001 0.000 0.282 10 K C -0.750 175.909 176.600 0.100 0.000 1.066 10 K CA -0.475 55.871 56.287 0.099 0.000 0.901 10 K CB 0.806 33.352 32.500 0.078 0.000 1.089 10 K HN 0.637 nan 8.250 nan 0.000 0.476 11 M N 4.666 124.330 119.600 0.107 0.000 2.108 11 M HA 0.070 4.549 4.480 -0.001 0.000 0.347 11 M C -0.371 176.004 176.300 0.126 0.000 1.326 11 M CA -0.089 55.281 55.300 0.116 0.000 1.126 11 M CB 0.645 33.312 32.600 0.112 0.000 1.606 11 M HN 0.523 nan 8.290 nan 0.000 0.462 12 D N 1.612 122.073 120.400 0.102 0.000 2.908 12 D HA 0.097 4.737 4.640 -0.001 0.000 0.361 12 D C 0.338 176.672 176.300 0.057 0.000 1.416 12 D CA -0.356 53.696 54.000 0.087 0.000 0.796 12 D CB 0.177 41.017 40.800 0.067 0.000 1.185 12 D HN 0.232 nan 8.370 nan 0.000 0.451 13 K N 0.171 120.596 120.400 0.042 0.000 2.366 13 K HA 0.054 4.374 4.320 -0.001 0.000 0.198 13 K C 1.063 177.681 176.600 0.029 0.000 1.044 13 K CA 0.753 57.013 56.287 -0.045 0.000 0.973 13 K CB 0.225 32.531 32.500 -0.323 0.000 0.767 13 K HN 0.573 nan 8.250 nan 0.000 0.475 14 T N -2.967 111.658 114.554 0.117 0.000 2.883 14 T HA 0.345 4.694 4.350 -0.001 0.000 0.284 14 T C 0.691 175.457 174.700 0.110 0.000 1.041 14 T CA -0.852 61.329 62.100 0.135 0.000 1.007 14 T CB 1.886 70.889 68.868 0.224 0.000 1.220 14 T HN -0.176 nan 8.240 nan 0.000 0.552 15 K N 0.147 120.603 120.400 0.093 0.000 2.525 15 K HA 0.086 4.405 4.320 -0.001 0.000 0.192 15 K C 0.410 177.063 176.600 0.087 0.000 1.029 15 K CA 0.348 56.679 56.287 0.074 0.000 1.029 15 K CB 0.159 32.687 32.500 0.048 0.000 0.814 15 K HN 0.416 nan 8.250 nan 0.000 0.503 16 Q N 1.270 121.145 119.800 0.124 0.000 2.824 16 Q HA 0.207 4.546 4.340 -0.001 0.000 0.371 16 Q C -2.507 173.647 176.000 0.256 0.000 1.071 16 Q CA -1.657 54.250 55.803 0.174 0.000 1.064 16 Q CB 0.705 29.507 28.738 0.108 0.000 1.332 16 Q HN 0.153 nan 8.270 nan 0.000 0.445 17 P HA 0.152 nan 4.420 nan 0.000 0.272 17 P C -0.215 177.171 177.300 0.143 0.000 1.223 17 P CA -0.166 63.030 63.100 0.159 0.000 0.784 17 P CB 1.266 33.035 31.700 0.115 0.000 0.923 18 V N 2.091 122.064 119.914 0.099 0.000 2.760 18 V HA 0.208 4.328 4.120 -0.001 0.000 0.309 18 V C 0.097 176.229 176.094 0.063 0.000 1.077 18 V CA -0.859 61.462 62.300 0.035 0.000 0.910 18 V CB 2.474 34.260 31.823 -0.061 0.000 1.008 18 V HN 0.244 nan 8.190 nan 0.000 0.424 19 V N 4.568 124.518 119.914 0.060 0.000 2.465 19 V HA 0.416 4.536 4.120 -0.001 0.000 0.279 19 V C -0.542 175.623 176.094 0.120 0.000 1.045 19 V CA -0.260 62.091 62.300 0.086 0.000 0.938 19 V CB 1.299 33.155 31.823 0.056 0.000 0.986 19 V HN 0.686 nan 8.190 nan 0.000 0.467 20 F N 5.092 125.038 119.950 -0.008 0.000 2.467 20 F HA 0.562 5.088 4.527 -0.001 0.000 0.336 20 F C 0.074 175.881 175.800 0.012 0.000 1.123 20 F CA -0.613 57.361 58.000 -0.043 0.000 0.964 20 F CB 1.367 40.292 39.000 -0.124 0.000 1.136 20 F HN 0.440 nan 8.300 nan 0.000 0.447 21 N N 5.220 123.481 118.700 -0.731 0.000 2.476 21 N HA 0.129 4.869 4.740 -0.001 0.000 0.257 21 N C 0.271 175.416 175.510 -0.609 0.000 0.970 21 N CA -0.377 52.415 53.050 -0.430 0.000 0.938 21 N CB 1.120 39.483 38.487 -0.207 0.000 1.144 21 N HN 0.786 nan 8.380 nan 0.000 0.500 22 H N 0.584 119.497 119.070 -0.260 0.000 2.421 22 H HA -0.125 4.430 4.556 -0.000 0.000 0.298 22 H C 1.982 177.318 175.328 0.013 0.000 1.087 22 H CA 2.090 58.130 56.048 -0.013 0.000 1.330 22 H CB 0.384 30.236 29.762 0.150 0.000 1.388 22 H HN 0.575 nan 8.280 nan 0.000 0.526 23 S N -0.364 115.379 115.700 0.072 0.000 2.447 23 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 23 S C 2.005 176.589 174.600 -0.028 0.000 1.006 23 S CA 1.260 59.482 58.200 0.036 0.000 0.957 23 S CB -0.575 62.634 63.200 0.014 0.000 0.773 23 S HN 0.584 nan 8.310 nan 0.000 0.507 24 T N -2.194 112.300 114.554 -0.100 0.000 3.129 24 T HA 0.189 4.539 4.350 -0.001 0.000 0.251 24 T C 0.582 175.037 174.700 -0.407 0.000 1.117 24 T CA 0.333 62.287 62.100 -0.244 0.000 1.034 24 T CB -0.516 68.157 68.868 -0.326 0.000 0.968 24 T HN 0.630 nan 8.240 nan 0.000 0.526 25 H N 0.039 119.061 119.070 -0.081 0.000 2.486 25 H HA 0.433 4.988 4.556 -0.001 0.000 0.284 25 H C 1.495 176.855 175.328 0.053 0.000 1.103 25 H CA -0.391 55.655 56.048 -0.002 0.000 1.089 25 H CB 0.409 30.192 29.762 0.035 0.000 1.603 25 H HN 0.272 nan 8.280 nan 0.000 0.557 26 K N 0.485 120.940 120.400 0.092 0.000 2.442 26 K HA 0.046 4.366 4.320 -0.001 0.000 0.198 26 K C 1.793 178.439 176.600 0.076 0.000 1.042 26 K CA 0.748 57.093 56.287 0.098 0.000 0.958 26 K CB 0.284 32.821 32.500 0.062 0.000 0.766 26 K HN 0.258 nan 8.250 nan 0.000 0.474 27 A N 0.992 123.843 122.820 0.051 0.000 2.206 27 A HA 0.044 4.364 4.320 -0.001 0.000 0.211 27 A C 0.656 178.279 177.584 0.064 0.000 1.158 27 A CA 0.286 52.347 52.037 0.040 0.000 0.761 27 A CB 0.231 19.238 19.000 0.011 0.000 0.801 27 A HN -0.005 nan 8.150 nan 0.000 0.473 28 V N 1.374 121.347 119.914 0.099 0.000 2.398 28 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 28 V C 0.298 176.462 176.094 0.116 0.000 1.026 28 V CA -1.059 61.308 62.300 0.111 0.000 0.868 28 V CB 1.373 33.285 31.823 0.148 0.000 0.982 28 V HN 0.566 nan 8.190 nan 0.000 0.443 29 K N 3.265 123.723 120.400 0.097 0.000 2.436 29 K HA 0.048 4.368 4.320 -0.001 0.000 0.275 29 K C 1.021 177.696 176.600 0.124 0.000 0.999 29 K CA -0.123 56.228 56.287 0.105 0.000 0.980 29 K CB 0.625 33.179 32.500 0.089 0.000 0.919 29 K HN 0.707 nan 8.250 nan 0.000 0.484 30 C N 3.107 122.510 119.300 0.171 0.000 2.401 30 C HA -0.102 4.358 4.460 -0.001 0.000 0.276 30 C C 2.431 177.507 174.990 0.144 0.000 1.233 30 C CA 1.119 60.287 59.018 0.251 0.000 1.753 30 C CB -1.431 26.531 27.740 0.370 0.000 2.029 30 C HN 1.042 nan 8.230 nan 0.000 0.478 31 G N -0.096 108.759 108.800 0.092 0.000 2.679 31 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.212 31 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.212 31 G C 0.965 175.846 174.900 -0.032 0.000 1.137 31 G CA 0.576 45.673 45.100 -0.004 0.000 0.787 31 G HN 0.483 nan 8.290 nan 0.000 0.534 32 D N -0.517 119.886 120.400 0.005 0.000 2.224 32 D HA -0.010 4.630 4.640 -0.001 0.000 0.205 32 D C 2.130 178.382 176.300 -0.080 0.000 0.965 32 D CA 0.537 54.547 54.000 0.017 0.000 0.852 32 D CB 0.118 40.946 40.800 0.048 0.000 0.947 32 D HN 0.341 nan 8.370 nan 0.000 0.494 33 C N -0.780 118.399 119.300 -0.201 0.000 2.393 33 C HA 0.104 4.564 4.460 -0.001 0.000 0.332 33 C C 0.985 175.650 174.990 -0.542 0.000 1.423 33 C CA -0.256 58.529 59.018 -0.387 0.000 2.097 33 C CB -0.473 26.934 27.740 -0.556 0.000 2.274 33 C HN 0.331 nan 8.230 nan 0.000 0.570 34 H N 2.378 121.228 119.070 -0.368 0.000 2.855 34 H HA 0.180 4.736 4.556 -0.001 0.000 0.238 34 H C 0.130 175.082 175.328 -0.626 0.000 1.847 34 H CA 0.199 55.862 56.048 -0.641 0.000 1.368 34 H CB -0.836 28.269 29.762 -1.095 0.000 1.758 34 H HN 0.719 nan 8.280 nan 0.000 0.546 35 H N -0.281 118.506 119.070 -0.471 0.000 2.603 35 H HA 0.329 4.884 4.556 -0.001 0.000 0.370 35 H C -2.725 172.369 175.328 -0.390 0.000 1.225 35 H CA -2.738 52.947 56.048 -0.606 0.000 1.410 35 H CB -0.103 28.779 29.762 -1.467 0.000 1.495 35 H HN 0.111 nan 8.280 nan 0.000 0.602 36 P HA 0.076 nan 4.420 nan 0.000 0.268 36 P C -0.894 176.483 177.300 0.129 0.000 1.204 36 P CA -0.012 63.108 63.100 0.034 0.000 0.768 36 P CB 0.710 32.481 31.700 0.118 0.000 0.842 37 V N 4.173 124.118 119.914 0.051 0.000 2.569 37 V HA 0.270 4.390 4.120 -0.001 0.000 0.301 37 V C 0.133 176.258 176.094 0.052 0.000 1.044 37 V CA -0.728 61.616 62.300 0.074 0.000 0.874 37 V CB 1.401 33.232 31.823 0.014 0.000 1.002 37 V HN 0.622 nan 8.190 nan 0.000 0.424 38 N N 3.743 122.482 118.700 0.065 0.000 2.721 38 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 38 N C 1.200 176.738 175.510 0.047 0.000 1.072 38 N CA 1.549 54.628 53.050 0.049 0.000 0.710 38 N CB -0.897 37.610 38.487 0.033 0.000 0.993 38 N HN 1.637 nan 8.380 nan 0.000 0.547 39 G N -1.344 107.493 108.800 0.061 0.000 2.179 39 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 39 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 39 G C -0.050 174.880 174.900 0.051 0.000 0.977 39 G CA 0.941 46.076 45.100 0.058 0.000 0.641 39 G HN 0.529 nan 8.290 nan 0.000 0.533 40 K N 0.682 121.107 120.400 0.041 0.000 2.397 40 K HA 0.427 4.747 4.320 -0.001 0.000 0.253 40 K C -0.149 176.461 176.600 0.016 0.000 0.932 40 K CA -0.769 55.541 56.287 0.038 0.000 0.795 40 K CB 1.894 34.416 32.500 0.037 0.000 1.159 40 K HN 0.307 nan 8.250 nan 0.000 0.424 41 E N 1.908 122.125 120.200 0.029 0.000 2.465 41 E HA -0.088 4.262 4.350 -0.001 0.000 0.260 41 E C -0.660 175.894 176.600 -0.076 0.000 0.980 41 E CA 0.536 56.902 56.400 -0.056 0.000 0.927 41 E CB 0.479 30.203 29.700 0.039 0.000 0.934 41 E HN 0.324 nan 8.360 nan 0.000 0.459 42 D N 2.646 122.876 120.400 -0.283 0.000 2.344 42 D HA 0.097 4.736 4.640 -0.001 0.000 0.239 42 D C -0.670 175.433 176.300 -0.328 0.000 1.064 42 D CA -0.411 53.467 54.000 -0.203 0.000 0.829 42 D CB 0.643 41.312 40.800 -0.219 0.000 1.129 42 D HN 0.464 nan 8.370 nan 0.000 0.506 43 Y N 1.486 121.722 120.300 -0.107 0.000 2.571 43 Y HA 0.145 4.695 4.550 -0.000 0.000 0.275 43 Y C 1.143 176.985 175.900 -0.096 0.000 1.179 43 Y CA -0.375 57.617 58.100 -0.181 0.000 1.242 43 Y CB 0.500 38.791 38.460 -0.280 0.000 1.126 43 Y HN 0.197 nan 8.280 nan 0.000 0.524 44 Q N 0.798 120.619 119.800 0.036 0.000 2.443 44 Q HA 0.122 4.462 4.340 -0.001 0.000 0.232 44 Q C 0.005 176.032 176.000 0.045 0.000 1.026 44 Q CA -0.375 55.446 55.803 0.029 0.000 0.924 44 Q CB 0.770 29.510 28.738 0.004 0.000 1.256 44 Q HN 0.202 nan 8.270 nan 0.000 0.519 45 K N 0.323 120.748 120.400 0.043 0.000 2.485 45 K HA -0.060 4.260 4.320 -0.001 0.000 0.277 45 K C 0.711 177.349 176.600 0.063 0.000 0.990 45 K CA -0.406 55.913 56.287 0.054 0.000 0.994 45 K CB 0.392 32.912 32.500 0.035 0.000 0.906 45 K HN 0.722 nan 8.250 nan 0.000 0.488 46 C N 1.810 121.168 119.300 0.096 0.000 2.422 46 C HA -0.132 4.328 4.460 -0.001 0.000 0.279 46 C C 2.002 177.134 174.990 0.235 0.000 1.305 46 C CA 0.971 60.099 59.018 0.183 0.000 1.757 46 C CB -0.928 26.922 27.740 0.184 0.000 1.962 46 C HN 0.860 nan 8.230 nan 0.000 0.499 47 A N -0.214 122.679 122.820 0.122 0.000 2.379 47 A HA 0.243 4.563 4.320 -0.001 0.000 0.236 47 A C 0.786 178.360 177.584 -0.017 0.000 1.272 47 A CA 0.108 52.152 52.037 0.011 0.000 0.886 47 A CB -0.489 18.342 19.000 -0.281 0.000 0.962 47 A HN 0.489 nan 8.150 nan 0.000 0.504 48 T N 2.078 116.634 114.554 0.003 0.000 2.939 48 T HA 0.289 4.638 4.350 -0.001 0.000 0.312 48 T C 0.873 175.561 174.700 -0.020 0.000 1.064 48 T CA 0.599 62.692 62.100 -0.012 0.000 1.136 48 T CB 0.383 69.246 68.868 -0.008 0.000 1.035 48 T HN 0.692 nan 8.240 nan 0.000 0.538 49 A N 2.330 125.137 122.820 -0.021 0.000 2.567 49 A HA 0.450 4.770 4.320 -0.001 0.000 0.240 49 A C 1.697 179.267 177.584 -0.024 0.000 1.053 49 A CA 0.294 52.319 52.037 -0.020 0.000 0.755 49 A CB -0.885 18.106 19.000 -0.015 0.000 0.978 49 A HN 1.743 nan 8.150 nan 0.000 0.507 50 G N 0.486 109.270 108.800 -0.027 0.000 2.199 50 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.254 50 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.254 50 G C 0.631 175.490 174.900 -0.068 0.000 0.982 50 G CA 0.571 45.650 45.100 -0.034 0.000 0.632 50 G HN 1.102 nan 8.290 nan 0.000 0.529 51 C N -0.854 118.389 119.300 -0.095 0.000 2.381 51 C HA 0.614 5.074 4.460 -0.001 0.000 0.079 51 C C 0.971 175.783 174.990 -0.295 0.000 2.547 51 C CA -0.371 58.513 59.018 -0.223 0.000 1.903 51 C CB -0.177 27.480 27.740 -0.139 0.000 2.820 51 C HN 0.454 nan 8.230 nan 0.000 0.319 52 H N 2.132 121.271 119.070 0.114 0.000 2.680 52 H HA 0.149 4.705 4.556 -0.001 0.000 0.224 52 H C -0.291 175.122 175.328 0.143 0.000 1.866 52 H CA 0.273 56.427 56.048 0.176 0.000 1.302 52 H CB -0.591 29.326 29.762 0.259 0.000 1.709 52 H HN 0.653 nan 8.280 nan 0.000 0.537 53 D N -0.971 119.494 120.400 0.109 0.000 2.369 53 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 53 D C 0.396 176.731 176.300 0.058 0.000 1.077 53 D CA -0.296 53.730 54.000 0.044 0.000 0.842 53 D CB 0.140 40.942 40.800 0.003 0.000 0.947 53 D HN 0.048 nan 8.370 nan 0.000 0.509 54 N N 1.059 119.829 118.700 0.117 0.000 2.406 54 N HA 0.072 4.812 4.740 -0.001 0.000 0.251 54 N C 0.416 176.015 175.510 0.148 0.000 1.069 54 N CA -0.208 52.906 53.050 0.107 0.000 0.947 54 N CB 0.758 39.309 38.487 0.107 0.000 1.111 54 N HN -0.098 nan 8.380 nan 0.000 0.497 55 M N 0.793 120.452 119.600 0.099 0.000 2.505 55 M HA 0.055 4.535 4.480 -0.001 0.000 0.230 55 M C -0.020 176.340 176.300 0.100 0.000 1.153 55 M CA -0.035 55.334 55.300 0.114 0.000 0.997 55 M CB -1.166 31.467 32.600 0.054 0.000 1.606 55 M HN 0.430 nan 8.290 nan 0.000 0.481 56 D N 2.197 122.647 120.400 0.082 0.000 2.344 56 D HA 0.025 4.665 4.640 -0.001 0.000 0.253 56 D C 1.194 177.523 176.300 0.050 0.000 1.255 56 D CA 0.178 54.204 54.000 0.044 0.000 0.894 56 D CB 0.831 41.648 40.800 0.028 0.000 1.067 56 D HN 0.369 nan 8.370 nan 0.000 0.492 57 K N 2.953 123.346 120.400 -0.012 0.000 2.442 57 K HA -0.089 4.231 4.320 -0.001 0.000 0.198 57 K C 0.914 177.389 176.600 -0.209 0.000 1.042 57 K CA 0.753 56.961 56.287 -0.132 0.000 0.958 57 K CB 0.173 32.453 32.500 -0.366 0.000 0.766 57 K HN 0.223 nan 8.250 nan 0.000 0.474 58 K N 0.904 121.236 120.400 -0.114 0.000 2.400 58 K HA -0.008 4.312 4.320 -0.001 0.000 0.194 58 K C -0.077 176.508 176.600 -0.025 0.000 1.033 58 K CA 0.095 56.330 56.287 -0.086 0.000 1.021 58 K CB 0.082 32.536 32.500 -0.077 0.000 0.808 58 K HN 0.174 nan 8.250 nan 0.000 0.505 59 D N 1.566 121.972 120.400 0.011 0.000 2.390 59 D HA 0.007 4.646 4.640 -0.001 0.000 0.249 59 D C 0.389 176.676 176.300 -0.023 0.000 1.144 59 D CA 0.399 54.403 54.000 0.005 0.000 0.880 59 D CB 0.865 41.687 40.800 0.037 0.000 1.182 59 D HN -0.163 nan 8.370 nan 0.000 0.451 60 K N 1.657 121.979 120.400 -0.132 0.000 2.358 60 K HA 0.084 4.404 4.320 -0.001 0.000 0.200 60 K C 0.557 176.796 176.600 -0.602 0.000 1.030 60 K CA -0.188 55.871 56.287 -0.380 0.000 1.097 60 K CB 0.232 32.615 32.500 -0.196 0.000 0.862 60 K HN 0.505 nan 8.250 nan 0.000 0.534 61 S N 0.050 115.583 115.700 -0.278 0.000 2.608 61 S HA 0.251 4.721 4.470 -0.001 0.000 0.261 61 S C 1.451 176.003 174.600 -0.080 0.000 1.314 61 S CA -0.037 58.066 58.200 -0.163 0.000 0.992 61 S CB 1.505 64.679 63.200 -0.044 0.000 0.935 61 S HN 0.170 nan 8.310 nan 0.000 0.564 62 A N 1.355 124.221 122.820 0.077 0.000 2.019 62 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 62 A C 2.137 179.943 177.584 0.369 0.000 1.164 62 A CA 1.606 53.810 52.037 0.278 0.000 0.644 62 A CB -0.886 18.246 19.000 0.219 0.000 0.805 62 A HN 0.969 nan 8.150 nan 0.000 0.449 63 K N -0.207 120.318 120.400 0.209 0.000 2.486 63 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 63 K C 0.825 177.601 176.600 0.293 0.000 1.033 63 K CA 0.567 56.971 56.287 0.194 0.000 1.004 63 K CB -0.474 32.075 32.500 0.081 0.000 0.798 63 K HN 0.235 nan 8.250 nan 0.000 0.495 64 G N 1.331 110.308 108.800 0.295 0.000 2.356 64 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.273 64 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.273 64 G C -0.105 175.033 174.900 0.397 0.000 1.213 64 G CA -0.538 44.747 45.100 0.308 0.000 0.955 64 G HN 0.366 nan 8.290 nan 0.000 0.454 65 Y N 3.469 123.913 120.300 0.241 0.000 2.145 65 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 65 Y C 2.365 178.379 175.900 0.189 0.000 1.145 65 Y CA 1.881 60.096 58.100 0.191 0.000 1.148 65 Y CB -0.152 38.408 38.460 0.167 0.000 0.981 65 Y HN 0.668 nan 8.280 nan 0.000 0.507 66 Y N 0.195 120.579 120.300 0.140 0.000 2.128 66 Y HA -0.356 4.194 4.550 -0.000 0.000 0.284 66 Y C 2.742 178.738 175.900 0.161 0.000 1.154 66 Y CA 2.386 60.560 58.100 0.122 0.000 1.149 66 Y CB -0.991 37.519 38.460 0.084 0.000 0.976 66 Y HN 0.423 nan 8.280 nan 0.000 0.505 67 H N -0.041 119.158 119.070 0.216 0.000 2.319 67 H HA -0.175 4.381 4.556 -0.001 0.000 0.297 67 H C 2.096 177.389 175.328 -0.059 0.000 1.097 67 H CA 2.051 58.165 56.048 0.110 0.000 1.285 67 H CB -0.557 29.284 29.762 0.130 0.000 1.368 67 H HN 0.370 nan 8.280 nan 0.000 0.495 68 A N 0.293 122.950 122.820 -0.271 0.000 2.015 68 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 68 A C 2.057 179.337 177.584 -0.506 0.000 1.163 68 A CA 1.647 53.398 52.037 -0.476 0.000 0.646 68 A CB -0.283 18.347 19.000 -0.617 0.000 0.806 68 A HN 0.476 nan 8.150 nan 0.000 0.448 69 M N -1.880 117.400 119.600 -0.533 0.000 2.501 69 M HA 0.130 4.609 4.480 -0.001 0.000 0.261 69 M C 1.107 176.946 176.300 -0.768 0.000 1.129 69 M CA 1.157 56.047 55.300 -0.684 0.000 1.126 69 M CB -0.929 31.165 32.600 -0.845 0.000 1.359 69 M HN 0.578 nan 8.290 nan 0.000 0.471 70 H N -1.111 117.651 119.070 -0.514 0.000 3.017 70 H HA 0.239 4.795 4.556 -0.000 0.000 0.255 70 H C -0.218 174.955 175.328 -0.257 0.000 0.990 70 H CA -0.263 55.526 56.048 -0.431 0.000 1.205 70 H CB 0.697 30.053 29.762 -0.677 0.000 1.460 70 H HN 0.111 nan 8.280 nan 0.000 0.478 71 D N 0.923 121.229 120.400 -0.157 0.000 2.294 71 D HA 0.236 4.876 4.640 -0.001 0.000 0.250 71 D C 0.040 176.278 176.300 -0.103 0.000 1.058 71 D CA -0.307 53.648 54.000 -0.074 0.000 0.950 71 D CB 1.465 42.254 40.800 -0.019 0.000 1.158 71 D HN 0.072 nan 8.370 nan 0.000 0.453 72 K N -0.461 119.918 120.400 -0.035 0.000 2.090 72 K HA 0.488 4.808 4.320 -0.001 0.000 0.250 72 K C 0.841 177.427 176.600 -0.023 0.000 1.004 72 K CA -0.421 55.846 56.287 -0.034 0.000 0.919 72 K CB 1.098 33.592 32.500 -0.009 0.000 1.045 72 K HN 0.563 nan 8.250 nan 0.000 0.471 73 G N 0.868 109.648 108.800 -0.034 0.000 2.155 73 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 73 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 73 G C 0.198 175.076 174.900 -0.038 0.000 0.983 73 G CA 0.720 45.803 45.100 -0.027 0.000 0.676 73 G HN 0.683 nan 8.290 nan 0.000 0.528 74 T N -2.369 112.142 114.554 -0.072 0.000 2.882 74 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 74 T C 1.302 175.898 174.700 -0.174 0.000 1.014 74 T CA 0.363 62.401 62.100 -0.102 0.000 1.049 74 T CB 2.116 70.880 68.868 -0.174 0.000 1.001 74 T HN 0.280 nan 8.240 nan 0.000 0.525 75 K N 0.052 120.296 120.400 -0.261 0.000 2.097 75 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 75 K C -0.380 175.734 176.600 -0.809 0.000 1.049 75 K CA 0.890 56.859 56.287 -0.529 0.000 0.933 75 K CB -0.056 32.044 32.500 -0.667 0.000 0.717 75 K HN 0.607 nan 8.250 nan 0.000 0.442 76 F N 1.318 121.172 119.950 -0.161 0.000 2.507 76 F HA 0.343 4.869 4.527 -0.001 0.000 0.327 76 F C 0.111 175.817 175.800 -0.156 0.000 1.068 76 F CA -1.225 56.678 58.000 -0.162 0.000 0.965 76 F CB 1.097 39.961 39.000 -0.225 0.000 1.192 76 F HN -0.342 nan 8.300 nan 0.000 0.476 77 K N 1.384 121.808 120.400 0.041 0.000 2.401 77 K HA 0.193 4.513 4.320 -0.001 0.000 0.278 77 K C 0.210 176.746 176.600 -0.107 0.000 1.018 77 K CA -0.087 56.173 56.287 -0.044 0.000 0.981 77 K CB 0.892 33.378 32.500 -0.025 0.000 0.933 77 K HN 0.815 nan 8.250 nan 0.000 0.477 78 S N 0.639 116.235 115.700 -0.174 0.000 2.645 78 S HA 0.090 4.559 4.470 -0.001 0.000 0.266 78 S C 1.545 175.970 174.600 -0.290 0.000 1.258 78 S CA -0.772 57.265 58.200 -0.271 0.000 0.990 78 S CB 0.724 63.731 63.200 -0.321 0.000 0.967 78 S HN 0.647 nan 8.310 nan 0.000 0.556 79 C N 0.591 119.648 119.300 -0.405 0.000 2.388 79 C HA -0.093 4.367 4.460 -0.001 0.000 0.277 79 C C 2.744 177.400 174.990 -0.555 0.000 1.210 79 C CA 0.750 59.458 59.018 -0.517 0.000 1.743 79 C CB -1.850 25.541 27.740 -0.581 0.000 2.047 79 C HN 0.774 nan 8.230 nan 0.000 0.458 80 V N 1.514 121.169 119.914 -0.431 0.000 2.427 80 V HA -0.045 4.074 4.120 -0.001 0.000 0.248 80 V C 2.715 178.736 176.094 -0.123 0.000 1.051 80 V CA 2.282 64.434 62.300 -0.247 0.000 1.048 80 V CB -1.626 30.097 31.823 -0.167 0.000 0.666 80 V HN 0.685 nan 8.190 nan 0.000 0.456 81 G N -1.146 107.574 108.800 -0.133 0.000 2.459 81 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.217 81 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.217 81 G C 1.917 176.803 174.900 -0.024 0.000 1.183 81 G CA 1.296 46.354 45.100 -0.070 0.000 0.776 81 G HN 0.538 nan 8.290 nan 0.000 0.552 82 C N 0.080 119.364 119.300 -0.026 0.000 2.446 82 C HA 0.029 4.488 4.460 -0.001 0.000 0.277 82 C C 2.538 177.619 174.990 0.151 0.000 1.275 82 C CA 1.271 60.321 59.018 0.052 0.000 1.727 82 C CB -1.375 26.407 27.740 0.070 0.000 2.010 82 C HN 0.619 nan 8.230 nan 0.000 0.486 83 H N -0.215 118.841 119.070 -0.022 0.000 2.387 83 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 83 H C 2.222 177.540 175.328 -0.017 0.000 1.090 83 H CA 1.563 57.601 56.048 -0.017 0.000 1.332 83 H CB -0.089 29.660 29.762 -0.022 0.000 1.386 83 H HN 0.453 nan 8.280 nan 0.000 0.516 84 L N 0.725 122.015 121.223 0.111 0.000 2.046 84 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 84 L C 2.354 179.245 176.870 0.035 0.000 1.077 84 L CA 1.313 56.186 54.840 0.055 0.000 0.747 84 L CB -0.244 41.835 42.059 0.033 0.000 0.896 84 L HN 0.344 nan 8.230 nan 0.000 0.432 85 E N -0.746 119.475 120.200 0.034 0.000 2.110 85 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 85 E C 2.080 178.688 176.600 0.013 0.000 0.988 85 E CA 1.719 58.131 56.400 0.020 0.000 0.804 85 E CB -0.115 29.596 29.700 0.019 0.000 0.745 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 T N 0.824 115.388 114.554 0.017 0.000 2.746 86 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 86 T C 1.986 176.670 174.700 -0.026 0.000 1.039 86 T CA 1.231 63.323 62.100 -0.013 0.000 1.142 86 T CB -0.156 68.687 68.868 -0.041 0.000 0.866 86 T HN 0.236 nan 8.240 nan 0.000 0.444 87 A N 0.710 123.519 122.820 -0.018 0.000 2.014 87 A HA 0.400 4.720 4.320 -0.001 0.000 0.218 87 A C 1.949 179.527 177.584 -0.011 0.000 1.163 87 A CA 1.484 53.509 52.037 -0.020 0.000 0.652 87 A CB -1.297 17.698 19.000 -0.009 0.000 0.808 87 A HN 0.696 nan 8.150 nan 0.000 0.449 88 G N -0.869 107.929 108.800 -0.003 0.000 2.651 88 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.315 88 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.315 88 G C 1.208 176.108 174.900 -0.000 0.000 1.258 88 G CA 1.315 46.414 45.100 -0.002 0.000 1.002 88 G HN 1.592 nan 8.290 nan 0.000 0.551 89 A N -0.136 122.683 122.820 -0.002 0.000 2.275 89 A HA 0.426 4.745 4.320 -0.001 0.000 0.212 89 A C 0.933 178.516 177.584 -0.002 0.000 1.201 89 A CA 1.326 53.362 52.037 -0.001 0.000 0.843 89 A CB -0.003 18.996 19.000 -0.001 0.000 0.873 89 A HN 0.692 nan 8.150 nan 0.000 0.492 90 D N 0.752 121.149 120.400 -0.005 0.000 2.352 90 D HA 0.451 5.090 4.640 -0.001 0.000 0.245 90 D C 1.216 177.513 176.300 -0.004 0.000 1.224 90 D CA 0.495 54.491 54.000 -0.007 0.000 0.879 90 D CB 1.176 41.967 40.800 -0.014 0.000 1.057 90 D HN 0.134 nan 8.370 nan 0.000 0.491 91 A N 4.139 126.958 122.820 -0.001 0.000 1.972 91 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 91 A C 2.103 179.688 177.584 0.001 0.000 1.169 91 A CA 1.755 53.793 52.037 0.003 0.000 0.635 91 A CB -0.398 18.605 19.000 0.004 0.000 0.810 91 A HN 0.635 nan 8.150 nan 0.000 0.446 92 A N -0.360 122.458 122.820 -0.003 0.000 1.898 92 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 92 A C 2.111 179.689 177.584 -0.010 0.000 1.181 92 A CA 1.663 53.697 52.037 -0.005 0.000 0.620 92 A CB -0.316 18.679 19.000 -0.009 0.000 0.819 92 A HN 0.350 nan 8.150 nan 0.000 0.442 93 K N 0.143 120.533 120.400 -0.017 0.000 2.148 93 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 93 K C 1.891 178.481 176.600 -0.017 0.000 1.050 93 K CA 1.217 57.486 56.287 -0.029 0.000 0.942 93 K CB -0.271 32.205 32.500 -0.041 0.000 0.724 93 K HN 0.506 nan 8.250 nan 0.000 0.446 94 K N 0.968 121.367 120.400 -0.002 0.000 2.063 94 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 94 K C 2.140 178.755 176.600 0.024 0.000 1.048 94 K CA 1.415 57.711 56.287 0.015 0.000 0.928 94 K CB -0.085 32.425 32.500 0.017 0.000 0.713 94 K HN -0.092 nan 8.250 nan 0.000 0.442 95 K N 1.815 122.227 120.400 0.019 0.000 2.025 95 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 95 K C 1.902 178.519 176.600 0.029 0.000 1.049 95 K CA 1.722 58.025 56.287 0.027 0.000 0.933 95 K CB -0.154 32.359 32.500 0.021 0.000 0.714 95 K HN 0.155 nan 8.250 nan 0.000 0.438 96 E N -0.272 119.934 120.200 0.010 0.000 2.077 96 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 96 E C 1.598 178.204 176.600 0.010 0.000 0.989 96 E CA 1.320 57.721 56.400 0.002 0.000 0.800 96 E CB 0.051 29.736 29.700 -0.024 0.000 0.746 96 E HN 0.385 nan 8.360 nan 0.000 0.452 97 L N -0.682 120.547 121.223 0.009 0.000 2.556 97 L HA 0.118 4.457 4.340 -0.001 0.000 0.226 97 L C 2.007 178.989 176.870 0.187 0.000 1.089 97 L CA 0.989 55.855 54.840 0.043 0.000 0.864 97 L CB 0.550 42.528 42.059 -0.136 0.000 1.067 97 L HN 0.201 nan 8.230 nan 0.000 0.477 98 T N -4.320 110.299 114.554 0.108 0.000 3.016 98 T HA 0.194 4.544 4.350 -0.001 0.000 0.271 98 T C 0.961 175.719 174.700 0.097 0.000 0.968 98 T CA 0.165 62.327 62.100 0.104 0.000 0.891 98 T CB 0.224 69.142 68.868 0.083 0.000 1.149 98 T HN 0.077 nan 8.240 nan 0.000 0.524 99 G N 0.287 109.142 108.800 0.090 0.000 2.491 99 G HA2 0.324 4.284 3.960 -0.001 0.000 0.238 99 G HA3 0.324 4.284 3.960 -0.001 0.000 0.238 99 G C 0.978 175.964 174.900 0.144 0.000 1.277 99 G CA -0.171 44.986 45.100 0.095 0.000 0.851 99 G HN 0.462 nan 8.290 nan 0.000 0.573 100 C N 0.405 119.786 119.300 0.136 0.000 2.468 100 C HA 0.219 4.678 4.460 -0.001 0.000 0.277 100 C C 1.250 176.331 174.990 0.151 0.000 1.400 100 C CA 0.348 59.467 59.018 0.168 0.000 1.770 100 C CB -1.512 26.288 27.740 0.099 0.000 1.905 100 C HN 0.778 nan 8.230 nan 0.000 0.519 101 K N -1.083 119.388 120.400 0.118 0.000 2.512 101 K HA 0.542 4.862 4.320 -0.001 0.000 0.263 101 K C 0.317 176.973 176.600 0.093 0.000 0.966 101 K CA -0.110 56.241 56.287 0.107 0.000 0.851 101 K CB 1.018 33.553 32.500 0.059 0.000 1.395 101 K HN 0.061 nan 8.250 nan 0.000 0.440 102 G N 0.691 109.543 108.800 0.086 0.000 2.283 102 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.280 102 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.280 102 G C -0.027 174.910 174.900 0.061 0.000 1.029 102 G CA 0.830 45.968 45.100 0.063 0.000 0.840 102 G HN 1.033 nan 8.290 nan 0.000 0.505 103 S N -1.857 113.890 115.700 0.079 0.000 2.767 103 S HA 0.688 5.158 4.470 -0.001 0.000 0.300 103 S C 1.129 175.755 174.600 0.043 0.000 1.123 103 S CA -0.238 57.999 58.200 0.061 0.000 0.992 103 S CB 1.566 64.813 63.200 0.079 0.000 1.138 103 S HN 0.165 nan 8.310 nan 0.000 0.550 104 K N -0.606 119.810 120.400 0.027 0.000 2.432 104 K HA 0.080 4.399 4.320 -0.001 0.000 0.196 104 K C 1.549 178.149 176.600 -0.000 0.000 1.038 104 K CA 0.652 56.948 56.287 0.014 0.000 0.986 104 K CB -0.457 32.045 32.500 0.003 0.000 0.782 104 K HN 0.553 nan 8.250 nan 0.000 0.485 105 C N -0.129 119.148 119.300 -0.038 0.000 2.564 105 C HA 0.067 4.527 4.460 -0.001 0.000 0.281 105 C C 0.928 175.775 174.990 -0.238 0.000 1.314 105 C CA 0.015 58.922 59.018 -0.185 0.000 1.706 105 C CB -0.376 27.157 27.740 -0.345 0.000 2.109 105 C HN 0.360 nan 8.230 nan 0.000 0.502 106 H N 0.843 119.951 119.070 0.063 0.000 2.589 106 H HA 0.357 4.912 4.556 -0.000 0.000 0.335 106 H C 0.140 175.500 175.328 0.052 0.000 1.019 106 H CA -0.143 55.943 56.048 0.063 0.000 1.213 106 H CB 1.410 31.218 29.762 0.076 0.000 1.472 106 H HN 0.396 nan 8.280 nan 0.000 0.508 107 S N 0.000 115.797 115.700 0.161 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.261 58.200 0.101 0.000 1.107 107 S CB 0.000 63.247 63.200 0.078 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517