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 1s1i_1_Z DATA FIRST_RESID 1 DATA SEQUENCE VNVPKTRKTY CKGKTCRKHT QHKVTQYKAG KASLFAQGKR RYDRKQSGFG DATA SEQUENCE GQTKPVFHKK AKTTKKVVLR LECVKCKTRA QLTLKRCKHF E 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.035 176.094 -0.099 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 N N 2.756 121.373 118.700 -0.137 0.000 3.083 2 N HA 0.473 5.212 4.740 -0.001 0.000 0.260 2 N C -0.643 174.779 175.510 -0.147 0.000 1.163 2 N CA 0.439 53.336 53.050 -0.256 0.000 1.060 2 N CB 1.273 39.642 38.487 -0.197 0.000 1.345 2 N HN 0.931 nan 8.380 nan 0.000 0.515 3 V N -2.566 117.295 119.914 -0.088 0.000 3.258 3 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 3 V C -2.318 173.870 176.094 0.156 0.000 1.489 3 V CA -1.327 60.989 62.300 0.027 0.000 1.062 3 V CB 1.525 33.366 31.823 0.031 0.000 1.116 3 V HN 0.038 nan 8.190 nan 0.000 0.464 4 P HA 0.062 nan 4.420 nan 0.000 0.227 4 P C 0.088 177.433 177.300 0.076 0.000 1.161 4 P CA 0.411 63.561 63.100 0.083 0.000 0.788 4 P CB -0.100 31.642 31.700 0.071 0.000 0.822 5 K N 0.272 120.740 120.400 0.114 0.000 5.275 5 K HA -0.134 4.186 4.320 -0.001 0.000 0.346 5 K C 0.110 176.750 176.600 0.068 0.000 0.796 5 K CA 0.706 57.054 56.287 0.101 0.000 1.003 5 K CB -1.493 31.054 32.500 0.079 0.000 1.951 5 K HN 0.249 nan 8.250 nan 0.000 0.372 6 T N 0.937 115.531 114.554 0.067 0.000 2.739 6 T HA 0.446 4.795 4.350 -0.001 0.000 0.303 6 T C -1.457 173.272 174.700 0.048 0.000 1.389 6 T CA -1.068 61.062 62.100 0.050 0.000 1.001 6 T CB 1.085 69.980 68.868 0.044 0.000 1.436 6 T HN 0.433 nan 8.240 nan 0.000 0.500 7 R N 2.065 122.588 120.500 0.039 0.000 2.229 7 R HA 0.667 5.006 4.340 -0.001 0.000 0.328 7 R C -0.050 176.269 176.300 0.031 0.000 1.009 7 R CA -0.708 55.414 56.100 0.036 0.000 0.864 7 R CB 1.499 31.819 30.300 0.032 0.000 1.085 7 R HN 0.480 nan 8.270 nan 0.000 0.453 8 K N 0.386 120.797 120.400 0.019 0.000 1.956 8 K HA 0.370 4.690 4.320 -0.001 0.000 0.245 8 K C 0.374 176.985 176.600 0.019 0.000 1.015 8 K CA -0.279 56.021 56.287 0.021 0.000 0.864 8 K CB 1.530 34.040 32.500 0.017 0.000 1.570 8 K HN 0.531 nan 8.250 nan 0.000 0.577 9 T N -3.009 111.571 114.554 0.043 0.000 3.177 9 T HA 0.208 4.558 4.350 -0.001 0.000 0.262 9 T C 0.190 174.901 174.700 0.018 0.000 0.959 9 T CA -0.165 61.969 62.100 0.056 0.000 0.996 9 T CB -0.464 68.457 68.868 0.088 0.000 1.185 9 T HN 0.319 nan 8.240 nan 0.000 0.486 10 Y N 1.727 121.944 120.300 -0.139 0.000 2.805 10 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 10 Y C 0.322 176.227 175.900 0.009 0.000 1.241 10 Y CA -0.578 57.419 58.100 -0.171 0.000 1.546 10 Y CB -0.124 38.228 38.460 -0.180 0.000 1.248 10 Y HN 0.377 nan 8.280 nan 0.000 0.559 11 C N 5.838 125.217 119.300 0.131 0.000 2.381 11 C HA 0.403 4.862 4.460 -0.001 0.000 0.328 11 C C -0.378 174.691 174.990 0.131 0.000 1.190 11 C CA -1.427 57.678 59.018 0.144 0.000 1.369 11 C CB 0.948 28.753 27.740 0.108 0.000 2.029 11 C HN 0.643 nan 8.230 nan 0.000 0.448 12 K N 2.694 123.167 120.400 0.122 0.000 2.675 12 K HA 0.617 4.937 4.320 -0.001 0.000 0.224 12 K C -0.323 176.315 176.600 0.063 0.000 1.003 12 K CA 0.224 56.575 56.287 0.106 0.000 1.034 12 K CB 1.021 33.607 32.500 0.143 0.000 1.218 12 K HN 1.092 nan 8.250 nan 0.000 0.507 13 G N 1.849 110.673 108.800 0.041 0.000 2.650 13 G HA2 0.178 4.138 3.960 -0.001 0.000 0.310 13 G HA3 0.178 4.138 3.960 -0.001 0.000 0.310 13 G C -0.079 174.828 174.900 0.012 0.000 1.270 13 G CA -0.570 44.542 45.100 0.021 0.000 0.810 13 G HN 0.265 nan 8.290 nan 0.000 0.493 14 K N -0.789 119.612 120.400 0.001 0.000 2.032 14 K HA 0.038 4.357 4.320 -0.001 0.000 0.209 14 K C 0.514 177.112 176.600 -0.004 0.000 1.048 14 K CA 1.530 57.816 56.287 -0.003 0.000 0.927 14 K CB -0.153 32.342 32.500 -0.009 0.000 0.712 14 K HN 0.322 nan 8.250 nan 0.000 0.441 15 T N 0.967 115.517 114.554 -0.006 0.000 2.786 15 T HA 0.393 4.743 4.350 -0.001 0.000 0.283 15 T C -0.260 174.439 174.700 -0.002 0.000 0.992 15 T CA -0.882 61.214 62.100 -0.007 0.000 0.954 15 T CB 0.939 69.800 68.868 -0.011 0.000 0.934 15 T HN 0.377 nan 8.240 nan 0.000 0.440 16 C N 2.852 122.151 119.300 -0.001 0.000 3.236 16 C HA 0.968 5.428 4.460 -0.001 0.000 0.376 16 C C -0.367 174.616 174.990 -0.011 0.000 2.349 16 C CA -0.816 58.203 59.018 0.003 0.000 1.235 16 C CB 1.395 29.145 27.740 0.016 0.000 2.754 16 C HN 1.071 nan 8.230 nan 0.000 0.443 17 R N -0.736 119.750 120.500 -0.022 0.000 4.260 17 R HA 0.272 4.611 4.340 -0.001 0.000 0.253 17 R C -1.348 174.892 176.300 -0.101 0.000 0.912 17 R CA -0.701 55.368 56.100 -0.051 0.000 0.692 17 R CB -0.045 30.229 30.300 -0.043 0.000 1.939 17 R HN 0.741 nan 8.270 nan 0.000 0.387 18 K N 2.051 122.368 120.400 -0.137 0.000 2.276 18 K HA 0.149 4.468 4.320 -0.001 0.000 0.259 18 K C -0.605 175.879 176.600 -0.194 0.000 1.001 18 K CA 0.108 56.240 56.287 -0.259 0.000 0.927 18 K CB -0.035 32.344 32.500 -0.201 0.000 0.969 18 K HN 0.422 nan 8.250 nan 0.000 0.490 19 H N 1.045 120.033 119.070 -0.137 0.000 2.964 19 H HA 0.082 4.637 4.556 -0.001 0.000 0.328 19 H C 0.183 175.465 175.328 -0.075 0.000 1.030 19 H CA 0.476 56.432 56.048 -0.153 0.000 1.445 19 H CB -0.070 29.534 29.762 -0.263 0.000 1.449 19 H HN 0.343 nan 8.280 nan 0.000 0.581 20 T N 2.738 117.342 114.554 0.084 0.000 2.838 20 T HA 0.191 4.540 4.350 -0.001 0.000 0.292 20 T C 0.011 174.746 174.700 0.060 0.000 1.113 20 T CA -1.189 60.943 62.100 0.054 0.000 1.008 20 T CB 2.053 70.942 68.868 0.035 0.000 1.259 20 T HN 0.546 nan 8.240 nan 0.000 0.520 21 Q N 1.557 121.386 119.800 0.048 0.000 2.364 21 Q HA 0.262 4.601 4.340 -0.001 0.000 0.267 21 Q C -0.894 175.157 176.000 0.085 0.000 0.999 21 Q CA 0.355 56.185 55.803 0.045 0.000 0.886 21 Q CB 0.555 29.317 28.738 0.038 0.000 1.243 21 Q HN 0.848 nan 8.270 nan 0.000 0.415 22 H N -0.124 118.971 119.070 0.043 0.000 3.043 22 H HA 0.665 5.221 4.556 -0.001 0.000 0.302 22 H C -0.636 174.717 175.328 0.042 0.000 1.506 22 H CA -1.233 54.838 56.048 0.040 0.000 1.282 22 H CB 2.065 31.854 29.762 0.044 0.000 1.914 22 H HN 0.514 nan 8.280 nan 0.000 0.625 23 K N 0.578 121.035 120.400 0.095 0.000 2.522 23 K HA 0.366 4.686 4.320 -0.001 0.000 0.275 23 K C -1.157 175.490 176.600 0.079 0.000 1.006 23 K CA -0.872 55.462 56.287 0.078 0.000 0.890 23 K CB 3.040 35.579 32.500 0.064 0.000 1.475 23 K HN 0.350 nan 8.250 nan 0.000 0.441 24 V N -2.033 117.934 119.914 0.088 0.000 3.036 24 V HA 0.475 4.594 4.120 -0.001 0.000 0.308 24 V C 0.351 176.492 176.094 0.078 0.000 1.070 24 V CA 0.174 62.525 62.300 0.085 0.000 1.056 24 V CB 1.427 33.327 31.823 0.128 0.000 1.084 24 V HN 0.995 nan 8.190 nan 0.000 0.471 25 T N -0.222 114.361 114.554 0.049 0.000 3.154 25 T HA 0.113 4.462 4.350 -0.001 0.000 0.258 25 T C 0.826 175.529 174.700 0.006 0.000 0.899 25 T CA 0.698 62.835 62.100 0.062 0.000 0.908 25 T CB -0.241 68.685 68.868 0.098 0.000 1.260 25 T HN 1.321 nan 8.240 nan 0.000 0.521 26 Q N 1.704 121.436 119.800 -0.113 0.000 2.459 26 Q HA -0.181 4.158 4.340 -0.001 0.000 0.322 26 Q C -0.939 174.960 176.000 -0.170 0.000 1.427 26 Q CA 0.470 56.103 55.803 -0.282 0.000 0.861 26 Q CB -2.592 25.927 28.738 -0.365 0.000 1.137 26 Q HN 0.835 nan 8.270 nan 0.000 0.394 27 Y N -0.274 119.964 120.300 -0.105 0.000 2.569 27 Y HA 0.551 5.101 4.550 -0.001 0.000 0.332 27 Y C 0.057 175.916 175.900 -0.068 0.000 1.120 27 Y CA -0.658 57.401 58.100 -0.068 0.000 1.416 27 Y CB 0.834 39.261 38.460 -0.055 0.000 1.210 27 Y HN 0.188 nan 8.280 nan 0.000 0.528 28 K N 3.502 123.875 120.400 -0.046 0.000 2.545 28 K HA 0.855 5.174 4.320 -0.001 0.000 0.252 28 K C -1.499 175.103 176.600 0.004 0.000 0.948 28 K CA -0.101 56.135 56.287 -0.086 0.000 0.827 28 K CB 1.227 33.664 32.500 -0.104 0.000 1.128 28 K HN 1.128 nan 8.250 nan 0.000 0.429 29 A N 2.137 124.972 122.820 0.024 0.000 2.441 29 A HA 0.687 5.006 4.320 -0.001 0.000 0.295 29 A C -0.349 177.256 177.584 0.035 0.000 0.992 29 A CA -0.249 51.807 52.037 0.031 0.000 0.603 29 A CB -0.224 18.803 19.000 0.045 0.000 1.385 29 A HN 1.571 nan 8.150 nan 0.000 0.470 30 G N -0.236 108.577 108.800 0.022 0.000 2.525 30 G HA2 0.390 4.350 3.960 -0.001 0.000 0.685 30 G HA3 0.390 4.350 3.960 -0.001 0.000 0.685 30 G C -0.932 173.972 174.900 0.007 0.000 1.290 30 G CA -0.283 44.827 45.100 0.017 0.000 0.915 30 G HN 0.907 nan 8.290 nan 0.000 0.548 31 K N -0.206 120.196 120.400 0.005 0.000 2.138 31 K HA 0.715 5.035 4.320 -0.001 0.000 0.251 31 K C 0.444 177.041 176.600 -0.006 0.000 1.015 31 K CA 0.356 56.647 56.287 0.006 0.000 0.917 31 K CB 1.400 33.913 32.500 0.021 0.000 1.021 31 K HN 1.429 nan 8.250 nan 0.000 0.485 32 A N 1.379 124.198 122.820 -0.002 0.000 2.319 32 A HA 0.552 4.872 4.320 -0.001 0.000 0.310 32 A C -0.292 177.289 177.584 -0.005 0.000 1.152 32 A CA -0.341 51.688 52.037 -0.014 0.000 0.783 32 A CB 0.489 19.479 19.000 -0.017 0.000 1.184 32 A HN 0.725 nan 8.150 nan 0.000 0.474 33 S N 0.016 115.705 115.700 -0.018 0.000 3.175 33 S HA -0.108 4.361 4.470 -0.001 0.000 0.637 33 S C 0.210 174.825 174.600 0.025 0.000 2.824 33 S CA 0.646 58.842 58.200 -0.008 0.000 3.014 33 S CB -0.775 62.416 63.200 -0.016 0.000 0.331 33 S HN 2.070 nan 8.310 nan 0.000 1.796 34 L N -0.507 120.722 121.223 0.010 0.000 3.795 34 L HA -0.150 4.189 4.340 -0.001 0.000 0.489 34 L C 0.130 177.018 176.870 0.030 0.000 1.259 34 L CA 1.680 56.518 54.840 -0.004 0.000 0.765 34 L CB -1.891 40.170 42.059 0.003 0.000 1.519 34 L HN 0.706 nan 8.230 nan 0.000 0.842 35 F N -1.484 118.437 119.950 -0.048 0.000 2.925 35 F HA 0.692 5.218 4.527 -0.001 0.000 0.359 35 F C 1.031 176.804 175.800 -0.046 0.000 1.038 35 F CA 0.348 58.325 58.000 -0.038 0.000 1.130 35 F CB 0.511 39.496 39.000 -0.026 0.000 1.093 35 F HN 0.146 nan 8.300 nan 0.000 0.561 36 A N 0.356 123.175 122.820 -0.001 0.000 2.437 36 A HA 0.566 4.886 4.320 -0.001 0.000 0.288 36 A C -0.744 176.793 177.584 -0.078 0.000 1.201 36 A CA -0.731 51.292 52.037 -0.022 0.000 0.795 36 A CB 0.634 19.638 19.000 0.007 0.000 1.359 36 A HN 0.209 nan 8.150 nan 0.000 0.435 37 Q N -0.428 119.327 119.800 -0.074 0.000 2.283 37 Q HA 0.351 4.691 4.340 -0.001 0.000 0.301 37 Q C 0.826 176.733 176.000 -0.155 0.000 1.063 37 Q CA 1.205 56.946 55.803 -0.104 0.000 0.952 37 Q CB 0.342 29.037 28.738 -0.072 0.000 1.166 37 Q HN 1.299 nan 8.270 nan 0.000 0.381 38 G N 2.734 111.384 108.800 -0.251 0.000 2.535 38 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.095 38 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.095 38 G C 0.682 175.096 174.900 -0.811 0.000 2.409 38 G CA 0.112 44.961 45.100 -0.418 0.000 1.254 38 G HN 0.586 nan 8.290 nan 0.000 0.367 39 K N 1.688 121.687 120.400 -0.668 0.000 2.097 39 K HA 0.014 4.333 4.320 -0.001 0.000 0.205 39 K C 2.401 178.773 176.600 -0.379 0.000 1.050 39 K CA 1.853 57.704 56.287 -0.727 0.000 0.938 39 K CB -0.341 32.031 32.500 -0.213 0.000 0.718 39 K HN 0.584 nan 8.250 nan 0.000 0.442 40 R N 1.683 122.038 120.500 -0.243 0.000 2.073 40 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 40 R C 2.367 178.599 176.300 -0.115 0.000 1.134 40 R CA 1.577 57.599 56.100 -0.130 0.000 0.952 40 R CB -0.718 29.520 30.300 -0.103 0.000 0.850 40 R HN 0.368 nan 8.270 nan 0.000 0.433 41 R N 0.896 121.297 120.500 -0.166 0.000 2.236 41 R HA -0.074 4.265 4.340 -0.001 0.000 0.208 41 R C 0.629 176.911 176.300 -0.029 0.000 1.036 41 R CA 0.935 56.977 56.100 -0.097 0.000 1.001 41 R CB -0.311 29.934 30.300 -0.091 0.000 0.896 41 R HN 0.537 nan 8.270 nan 0.000 0.464 42 Y N -0.557 119.729 120.300 -0.024 0.000 2.583 42 Y HA 0.419 4.969 4.550 -0.001 0.000 0.294 42 Y C 0.553 176.444 175.900 -0.015 0.000 1.170 42 Y CA -1.829 56.258 58.100 -0.021 0.000 1.265 42 Y CB -0.241 38.209 38.460 -0.017 0.000 1.119 42 Y HN -0.161 nan 8.280 nan 0.000 0.522 43 D N 0.767 121.255 120.400 0.147 0.000 2.117 43 D HA -0.079 4.560 4.640 -0.001 0.000 0.198 43 D C 0.949 177.293 176.300 0.074 0.000 0.982 43 D CA 1.189 55.251 54.000 0.104 0.000 0.828 43 D CB 0.296 41.121 40.800 0.042 0.000 0.967 43 D HN 0.248 nan 8.370 nan 0.000 0.464 44 R N 0.284 120.816 120.500 0.053 0.000 2.888 44 R HA 0.245 4.585 4.340 -0.001 0.000 0.266 44 R C -0.867 175.450 176.300 0.029 0.000 1.020 44 R CA -0.495 55.624 56.100 0.032 0.000 0.963 44 R CB 1.202 31.510 30.300 0.013 0.000 1.197 44 R HN -0.114 nan 8.270 nan 0.000 0.481 45 K N 1.749 122.158 120.400 0.015 0.000 3.353 45 K HA -0.200 4.119 4.320 -0.001 0.000 0.272 45 K C -1.353 175.256 176.600 0.014 0.000 1.071 45 K CA 0.902 57.191 56.287 0.003 0.000 0.789 45 K CB -0.817 31.674 32.500 -0.015 0.000 1.325 45 K HN 0.686 nan 8.250 nan 0.000 0.464 46 Q N 1.533 121.345 119.800 0.021 0.000 2.394 46 Q HA 0.326 4.666 4.340 -0.001 0.000 0.261 46 Q C 0.054 176.065 176.000 0.019 0.000 1.023 46 Q CA 0.302 56.120 55.803 0.024 0.000 0.720 46 Q CB 1.256 30.008 28.738 0.023 0.000 1.241 46 Q HN 0.482 nan 8.270 nan 0.000 0.483 47 S N 1.454 117.169 115.700 0.025 0.000 3.608 47 S HA 0.410 4.880 4.470 -0.001 0.000 0.234 47 S C 0.871 175.510 174.600 0.065 0.000 1.077 47 S CA 0.448 58.670 58.200 0.037 0.000 0.827 47 S CB 0.662 63.884 63.200 0.036 0.000 0.964 47 S HN 0.554 nan 8.310 nan 0.000 0.547 48 G N 0.479 109.345 108.800 0.110 0.000 5.284 48 G HA2 0.453 4.412 3.960 -0.001 0.000 0.236 48 G HA3 0.453 4.412 3.960 -0.001 0.000 0.236 48 G C -0.105 175.010 174.900 0.358 0.000 0.870 48 G CA 0.171 45.374 45.100 0.173 0.000 0.724 48 G HN 1.285 nan 8.290 nan 0.000 0.336 49 F N -2.130 117.828 119.950 0.013 0.000 0.619 49 F HA 0.134 4.661 4.527 -0.000 0.000 0.181 49 F C 0.253 176.067 175.800 0.023 0.000 0.766 49 F CA -0.948 57.062 58.000 0.017 0.000 2.866 49 F CB -1.042 37.966 39.000 0.014 0.000 3.821 49 F HN 0.365 nan 8.300 nan 0.000 0.197 50 G N 1.277 109.894 108.800 -0.305 0.000 2.594 50 G HA2 0.546 4.506 3.960 -0.001 0.000 0.243 50 G HA3 0.546 4.506 3.960 -0.001 0.000 0.243 50 G C 0.828 175.578 174.900 -0.250 0.000 1.229 50 G CA 0.772 45.630 45.100 -0.403 0.000 0.843 50 G HN 1.844 nan 8.290 nan 0.000 0.578 51 G N 0.091 108.751 108.800 -0.233 0.000 2.601 51 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 51 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 51 G C 0.240 175.092 174.900 -0.079 0.000 1.294 51 G CA 0.247 45.278 45.100 -0.115 0.000 0.912 51 G HN 0.877 nan 8.290 nan 0.000 0.574 52 Q N 0.852 120.646 119.800 -0.010 0.000 2.715 52 Q HA 0.300 4.639 4.340 -0.001 0.000 0.399 52 Q C 1.865 177.906 176.000 0.068 0.000 1.017 52 Q CA 0.476 56.302 55.803 0.038 0.000 1.077 52 Q CB 0.377 29.142 28.738 0.044 0.000 1.350 52 Q HN 0.828 nan 8.270 nan 0.000 0.421 53 T N -2.070 112.529 114.554 0.074 0.000 2.737 53 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 53 T C 1.750 176.517 174.700 0.112 0.000 1.038 53 T CA 0.670 62.833 62.100 0.105 0.000 1.144 53 T CB 0.146 69.076 68.868 0.103 0.000 0.866 53 T HN 0.076 nan 8.240 nan 0.000 0.434 54 K N 1.572 122.047 120.400 0.126 0.000 2.057 54 K HA 0.121 4.440 4.320 -0.001 0.000 0.206 54 K C -1.264 175.393 176.600 0.094 0.000 1.050 54 K CA 0.420 56.776 56.287 0.115 0.000 0.935 54 K CB -1.443 31.142 32.500 0.141 0.000 0.715 54 K HN 0.402 nan 8.250 nan 0.000 0.439 55 P HA 0.015 nan 4.420 nan 0.000 0.271 55 P C -0.328 177.017 177.300 0.074 0.000 1.218 55 P CA -0.178 62.965 63.100 0.072 0.000 0.780 55 P CB 0.807 32.547 31.700 0.067 0.000 0.901 56 V N 4.060 123.992 119.914 0.030 0.000 2.843 56 V HA 0.295 4.415 4.120 -0.001 0.000 0.305 56 V C -0.345 175.741 176.094 -0.014 0.000 1.065 56 V CA 0.303 62.594 62.300 -0.014 0.000 1.116 56 V CB -0.640 31.129 31.823 -0.090 0.000 0.968 56 V HN 0.472 nan 8.190 nan 0.000 0.487 57 F N 4.816 124.716 119.950 -0.084 0.000 2.639 57 F HA 0.613 5.140 4.527 -0.001 0.000 0.339 57 F C 0.577 176.228 175.800 -0.248 0.000 1.071 57 F CA -0.470 57.499 58.000 -0.052 0.000 0.994 57 F CB 0.604 39.654 39.000 0.084 0.000 1.341 57 F HN 0.909 nan 8.300 nan 0.000 0.498 58 H N -1.061 118.028 119.070 0.032 0.000 2.820 58 H HA -0.224 4.332 4.556 -0.001 0.000 0.295 58 H C -0.468 174.847 175.328 -0.020 0.000 1.187 58 H CA 0.583 56.643 56.048 0.019 0.000 1.144 58 H CB -2.173 27.620 29.762 0.052 0.000 1.354 58 H HN 0.868 nan 8.280 nan 0.000 0.395 59 K N -1.206 119.095 120.400 -0.165 0.000 0.966 59 K HA -0.215 4.104 4.320 -0.001 0.000 0.755 59 K C 0.267 176.725 176.600 -0.236 0.000 2.509 59 K CA 1.551 57.757 56.287 -0.135 0.000 1.659 59 K CB -0.263 32.220 32.500 -0.029 0.000 2.774 59 K HN 0.820 nan 8.250 nan 0.000 0.188 60 K N 0.279 120.600 120.400 -0.132 0.000 2.126 60 K HA 0.762 5.082 4.320 -0.001 0.000 0.257 60 K C -0.344 176.231 176.600 -0.041 0.000 1.007 60 K CA -0.164 56.056 56.287 -0.110 0.000 0.928 60 K CB 1.412 33.872 32.500 -0.068 0.000 1.013 60 K HN 0.634 nan 8.250 nan 0.000 0.473 61 A N 1.460 124.274 122.820 -0.010 0.000 2.312 61 A HA 0.585 4.905 4.320 -0.001 0.000 0.328 61 A C -0.599 176.992 177.584 0.011 0.000 1.158 61 A CA -0.736 51.316 52.037 0.025 0.000 0.821 61 A CB 0.486 19.517 19.000 0.053 0.000 1.170 61 A HN 0.858 nan 8.150 nan 0.000 0.490 62 K N -0.481 119.927 120.400 0.013 0.000 2.502 62 K HA 0.612 4.931 4.320 -0.001 0.000 0.256 62 K C 1.062 177.669 176.600 0.012 0.000 1.053 62 K CA 0.201 56.493 56.287 0.009 0.000 1.002 62 K CB -0.636 31.868 32.500 0.007 0.000 1.384 62 K HN 0.533 nan 8.250 nan 0.000 0.537 63 T N -2.774 111.787 114.554 0.012 0.000 2.708 63 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 63 T C 1.199 175.909 174.700 0.017 0.000 1.037 63 T CA 1.453 63.562 62.100 0.015 0.000 1.146 63 T CB -1.071 67.806 68.868 0.016 0.000 0.865 63 T HN 0.787 nan 8.240 nan 0.000 0.435 64 T N 0.196 114.759 114.554 0.015 0.000 2.865 64 T HA 0.534 4.884 4.350 -0.001 0.000 0.302 64 T C 0.039 174.742 174.700 0.006 0.000 1.078 64 T CA -0.741 61.368 62.100 0.014 0.000 0.942 64 T CB 1.016 69.892 68.868 0.014 0.000 1.387 64 T HN 0.499 nan 8.240 nan 0.000 0.557 65 K N 0.106 120.503 120.400 -0.004 0.000 3.513 65 K HA 0.261 4.581 4.320 -0.001 0.000 0.164 65 K C -0.669 175.913 176.600 -0.029 0.000 1.041 65 K CA -0.775 55.503 56.287 -0.015 0.000 0.761 65 K CB -0.772 31.714 32.500 -0.023 0.000 0.811 65 K HN 0.833 nan 8.250 nan 0.000 0.510 66 K N -1.093 119.294 120.400 -0.021 0.000 1.394 66 K HA -0.191 4.129 4.320 -0.001 0.000 0.710 66 K C -0.159 176.411 176.600 -0.051 0.000 1.860 66 K CA 1.155 57.424 56.287 -0.030 0.000 1.178 66 K CB -1.097 31.381 32.500 -0.037 0.000 2.111 66 K HN 0.217 nan 8.250 nan 0.000 0.526 67 V N -0.589 119.285 119.914 -0.068 0.000 3.001 67 V HA 0.615 4.735 4.120 -0.001 0.000 0.314 67 V C 0.414 176.420 176.094 -0.148 0.000 1.099 67 V CA -0.218 62.012 62.300 -0.117 0.000 0.989 67 V CB 1.810 33.576 31.823 -0.095 0.000 1.040 67 V HN 0.612 nan 8.190 nan 0.000 0.434 68 V N 3.373 123.141 119.914 -0.243 0.000 3.654 68 V HA 0.468 4.588 4.120 -0.001 0.000 0.204 68 V C 0.387 176.371 176.094 -0.183 0.000 1.135 68 V CA 0.636 62.766 62.300 -0.284 0.000 1.368 68 V CB 0.453 31.948 31.823 -0.546 0.000 1.519 68 V HN 1.266 nan 8.190 nan 0.000 0.496 69 L N 2.576 123.633 121.223 -0.277 0.000 3.290 69 L HA -0.154 4.185 4.340 -0.001 0.000 0.575 69 L C 0.029 177.011 176.870 0.186 0.000 1.005 69 L CA 0.670 55.467 54.840 -0.072 0.000 1.235 69 L CB -1.141 40.778 42.059 -0.234 0.000 1.196 69 L HN 0.794 nan 8.230 nan 0.000 0.640 70 R N 4.542 125.303 120.500 0.434 0.000 2.539 70 R HA 0.694 5.033 4.340 -0.001 0.000 0.275 70 R C -0.646 175.691 176.300 0.062 0.000 1.077 70 R CA -0.968 55.212 56.100 0.134 0.000 1.097 70 R CB 1.059 31.228 30.300 -0.218 0.000 1.018 70 R HN 0.578 nan 8.270 nan 0.000 0.483 71 L N 3.837 125.076 121.223 0.028 0.000 2.313 71 L HA 0.235 4.575 4.340 -0.001 0.000 0.273 71 L C 0.137 177.000 176.870 -0.012 0.000 1.028 71 L CA -0.317 54.547 54.840 0.040 0.000 0.871 71 L CB 0.696 42.802 42.059 0.079 0.000 1.242 71 L HN 0.887 nan 8.230 nan 0.000 0.434 72 E N 1.392 121.578 120.200 -0.023 0.000 2.259 72 E HA 0.292 4.641 4.350 -0.001 0.000 0.281 72 E C -0.104 176.438 176.600 -0.096 0.000 1.027 72 E CA -0.807 55.554 56.400 -0.065 0.000 0.838 72 E CB 1.205 30.882 29.700 -0.039 0.000 1.066 72 E HN 0.568 nan 8.360 nan 0.000 0.401 73 C N 2.508 121.710 119.300 -0.164 0.000 2.540 73 C HA 0.320 4.780 4.460 -0.001 0.000 0.377 73 C C 0.818 175.808 174.990 -0.000 0.000 1.274 73 C CA -1.297 57.671 59.018 -0.083 0.000 1.718 73 C CB -0.471 27.257 27.740 -0.021 0.000 2.391 73 C HN 0.668 nan 8.230 nan 0.000 0.565 74 V N 5.707 125.641 119.914 0.034 0.000 2.479 74 V HA 0.446 4.565 4.120 -0.001 0.000 0.281 74 V C 0.359 176.464 176.094 0.019 0.000 1.031 74 V CA 1.780 64.094 62.300 0.022 0.000 1.038 74 V CB 0.405 32.244 31.823 0.027 0.000 0.981 74 V HN 1.234 nan 8.190 nan 0.000 0.478 75 K N 4.316 124.721 120.400 0.008 0.000 7.983 75 K HA -0.083 4.236 4.320 -0.001 0.000 0.193 75 K C 1.193 177.792 176.600 -0.002 0.000 1.655 75 K CA 0.864 57.154 56.287 0.004 0.000 0.951 75 K CB -1.372 31.132 32.500 0.006 0.000 0.633 75 K HN 0.548 nan 8.250 nan 0.000 0.415 76 C N 2.349 121.646 119.300 -0.004 0.000 2.435 76 C HA 0.170 4.630 4.460 -0.001 0.000 0.279 76 C C 0.582 175.564 174.990 -0.013 0.000 1.321 76 C CA 2.032 61.044 59.018 -0.009 0.000 1.752 76 C CB -1.151 26.583 27.740 -0.011 0.000 1.959 76 C HN 0.693 nan 8.230 nan 0.000 0.500 77 K N 0.113 120.504 120.400 -0.015 0.000 3.281 77 K HA -0.155 4.164 4.320 -0.001 0.000 0.295 77 K C 0.064 176.645 176.600 -0.031 0.000 1.233 77 K CA 1.212 57.487 56.287 -0.019 0.000 0.866 77 K CB -2.221 30.270 32.500 -0.014 0.000 1.265 77 K HN 0.631 nan 8.250 nan 0.000 0.482 78 T N -0.320 114.213 114.554 -0.035 0.000 2.841 78 T HA 0.745 5.095 4.350 -0.001 0.000 0.283 78 T C -0.845 173.824 174.700 -0.051 0.000 1.000 78 T CA -0.723 61.350 62.100 -0.044 0.000 0.977 78 T CB 0.884 69.731 68.868 -0.035 0.000 0.979 78 T HN 0.215 nan 8.240 nan 0.000 0.446 79 R N 1.306 121.765 120.500 -0.068 0.000 2.810 79 R HA 0.835 5.174 4.340 -0.001 0.000 0.266 79 R C -1.312 174.944 176.300 -0.074 0.000 1.061 79 R CA -0.806 55.255 56.100 -0.065 0.000 0.943 79 R CB 1.700 31.956 30.300 -0.073 0.000 1.237 79 R HN 0.699 nan 8.270 nan 0.000 0.459 80 A N 0.734 123.525 122.820 -0.049 0.000 2.435 80 A HA 0.510 4.830 4.320 -0.001 0.000 0.296 80 A C -0.895 176.671 177.584 -0.030 0.000 1.147 80 A CA -0.634 51.376 52.037 -0.045 0.000 0.775 80 A CB 1.595 20.586 19.000 -0.016 0.000 1.340 80 A HN 0.540 nan 8.150 nan 0.000 0.427 81 Q N 0.697 120.485 119.800 -0.019 0.000 2.221 81 Q HA 0.662 5.002 4.340 -0.001 0.000 0.242 81 Q C -0.566 175.445 176.000 0.018 0.000 0.940 81 Q CA -0.406 55.406 55.803 0.015 0.000 0.896 81 Q CB 1.090 29.854 28.738 0.042 0.000 1.226 81 Q HN 0.970 nan 8.270 nan 0.000 0.463 82 L N -1.574 119.662 121.223 0.023 0.000 2.267 82 L HA 0.708 5.048 4.340 -0.001 0.000 0.264 82 L C 0.177 177.051 176.870 0.007 0.000 1.021 82 L CA -1.115 53.730 54.840 0.009 0.000 0.861 82 L CB 1.245 43.306 42.059 0.003 0.000 1.443 82 L HN 0.748 nan 8.230 nan 0.000 0.475 83 T N -0.528 114.024 114.554 -0.004 0.000 2.856 83 T HA 0.437 4.787 4.350 -0.001 0.000 0.306 83 T C -0.094 174.602 174.700 -0.005 0.000 1.062 83 T CA -0.456 61.641 62.100 -0.005 0.000 1.083 83 T CB 0.460 69.322 68.868 -0.010 0.000 0.984 83 T HN 0.472 nan 8.240 nan 0.000 0.542 84 L N 1.987 123.205 121.223 -0.008 0.000 2.325 84 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 84 L C 0.377 177.240 176.870 -0.011 0.000 1.023 84 L CA -1.218 53.612 54.840 -0.016 0.000 0.811 84 L CB 1.643 43.688 42.059 -0.024 0.000 1.249 84 L HN 0.843 nan 8.230 nan 0.000 0.431 85 K N 1.535 121.929 120.400 -0.009 0.000 2.221 85 K HA 0.604 4.923 4.320 -0.001 0.000 0.243 85 K C -0.801 175.800 176.600 0.001 0.000 0.968 85 K CA -1.087 55.200 56.287 0.000 0.000 0.846 85 K CB 1.606 34.113 32.500 0.010 0.000 1.141 85 K HN 0.276 nan 8.250 nan 0.000 0.434 86 R N 1.704 122.208 120.500 0.006 0.000 2.248 86 R HA 0.156 4.496 4.340 -0.001 0.000 0.337 86 R C -0.209 176.103 176.300 0.021 0.000 1.106 86 R CA -0.576 55.529 56.100 0.008 0.000 0.959 86 R CB -0.300 30.004 30.300 0.008 0.000 1.075 86 R HN 0.842 nan 8.270 nan 0.000 0.480 87 C N 1.868 121.184 119.300 0.028 0.000 2.341 87 C HA 0.433 4.893 4.460 -0.001 0.000 0.338 87 C C 1.646 176.672 174.990 0.059 0.000 1.257 87 C CA -1.118 57.933 59.018 0.055 0.000 1.883 87 C CB 1.322 29.119 27.740 0.094 0.000 2.334 87 C HN 0.775 nan 8.230 nan 0.000 0.524 88 K N 1.125 121.569 120.400 0.073 0.000 2.057 88 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 88 K C 0.884 177.569 176.600 0.142 0.000 1.049 88 K CA 1.660 57.998 56.287 0.086 0.000 0.931 88 K CB -0.196 32.350 32.500 0.078 0.000 0.714 88 K HN 0.923 nan 8.250 nan 0.000 0.440 89 H N -1.716 117.385 119.070 0.051 0.000 3.046 89 H HA 0.381 4.936 4.556 -0.001 0.000 0.361 89 H C -1.853 173.540 175.328 0.109 0.000 1.235 89 H CA -1.259 54.827 56.048 0.063 0.000 1.146 89 H CB 1.422 31.197 29.762 0.021 0.000 1.859 89 H HN 0.088 nan 8.280 nan 0.000 0.548 90 F N 4.316 124.017 119.950 -0.415 0.000 2.507 90 F HA 0.384 4.911 4.527 -0.001 0.000 0.325 90 F C -0.885 174.873 175.800 -0.070 0.000 1.116 90 F CA -0.344 57.568 58.000 -0.146 0.000 0.930 90 F CB 1.123 40.025 39.000 -0.164 0.000 1.146 90 F HN 0.614 nan 8.300 nan 0.000 0.447 91 E N 0.000 119.705 120.200 -0.824 0.000 2.725 91 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 91 E CA 0.000 56.152 56.400 -0.414 0.000 0.976 91 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440