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 1vs6_1_W DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 0.000 177.657 177.584 0.122 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 H N 0.963 120.033 119.070 -0.000 0.000 3.089 2 H HA 0.512 5.068 4.556 0.000 0.000 0.262 2 H C 0.491 175.819 175.328 0.000 0.000 1.160 2 H CA 0.725 56.773 56.048 0.000 0.000 1.482 2 H CB 0.728 30.490 29.762 0.000 0.000 1.511 2 H HN 0.199 nan 8.280 nan 0.000 0.483 3 K N 2.199 122.532 120.400 -0.111 0.000 2.536 3 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 3 K C -0.030 176.471 176.600 -0.165 0.000 1.063 3 K CA -0.272 55.959 56.287 -0.093 0.000 1.063 3 K CB 0.672 33.145 32.500 -0.045 0.000 0.843 3 K HN 0.213 nan 8.250 nan 0.000 0.521 4 K N 1.193 121.385 120.400 -0.348 0.000 2.285 4 K HA 0.439 4.759 4.320 -0.000 0.000 0.286 4 K C -0.228 176.227 176.600 -0.241 0.000 1.072 4 K CA 0.205 56.299 56.287 -0.320 0.000 0.913 4 K CB 1.060 33.291 32.500 -0.449 0.000 1.067 4 K HN 0.121 nan 8.250 nan 0.000 0.479 5 A N 3.269 126.015 122.820 -0.123 0.000 2.654 5 A HA 0.252 4.572 4.320 -0.000 0.000 0.203 5 A C 0.922 178.480 177.584 -0.043 0.000 1.306 5 A CA 0.546 52.542 52.037 -0.069 0.000 1.041 5 A CB -0.545 18.425 19.000 -0.050 0.000 1.217 5 A HN 0.915 nan 8.150 nan 0.000 0.510 6 G N 0.903 109.675 108.800 -0.047 0.000 2.879 6 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.353 6 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.353 6 G C 2.023 176.909 174.900 -0.023 0.000 1.182 6 G CA 2.670 47.752 45.100 -0.030 0.000 0.957 6 G HN 2.218 nan 8.290 nan 0.000 0.587 7 G N -1.254 107.536 108.800 -0.016 0.000 2.216 7 G HA2 0.003 3.963 3.960 -0.000 0.000 0.269 7 G HA3 0.003 3.963 3.960 -0.000 0.000 0.269 7 G C 0.976 175.870 174.900 -0.010 0.000 0.981 7 G CA 1.768 46.861 45.100 -0.012 0.000 0.658 7 G HN 2.458 nan 8.290 nan 0.000 0.539 8 S N -1.295 114.398 115.700 -0.012 0.000 3.436 8 S HA -0.078 4.392 4.470 -0.000 0.000 0.393 8 S C 0.712 175.307 174.600 -0.008 0.000 0.914 8 S CA 1.902 60.097 58.200 -0.009 0.000 1.317 8 S CB -1.917 61.279 63.200 -0.007 0.000 0.920 8 S HN 2.366 nan 8.310 nan 0.000 0.564 9 T N -1.312 113.235 114.554 -0.010 0.000 4.076 9 T HA 0.385 4.735 4.350 -0.000 0.000 0.222 9 T C -0.627 174.067 174.700 -0.010 0.000 1.008 9 T CA -0.965 61.130 62.100 -0.009 0.000 1.486 9 T CB 0.410 69.273 68.868 -0.009 0.000 0.828 9 T HN 0.390 nan 8.240 nan 0.000 0.625 10 R N 2.236 122.731 120.500 -0.009 0.000 2.371 10 R HA 0.375 4.715 4.340 -0.000 0.000 0.312 10 R C 0.545 176.841 176.300 -0.007 0.000 0.980 10 R CA -0.669 55.425 56.100 -0.009 0.000 0.867 10 R CB 0.404 30.697 30.300 -0.012 0.000 1.163 10 R HN 0.571 nan 8.270 nan 0.000 0.492 11 N N 2.224 120.920 118.700 -0.006 0.000 1.962 11 N HA -0.273 4.467 4.740 -0.000 0.000 0.172 11 N C 1.213 176.721 175.510 -0.004 0.000 0.995 11 N CA 2.154 55.201 53.050 -0.004 0.000 0.912 11 N CB -0.440 38.045 38.487 -0.004 0.000 0.997 11 N HN 0.677 nan 8.380 nan 0.000 0.792 12 G N -3.768 105.030 108.800 -0.004 0.000 3.211 12 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.202 12 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.202 12 G C -0.533 174.365 174.900 -0.003 0.000 1.035 12 G CA -0.036 45.062 45.100 -0.003 0.000 0.846 12 G HN 0.490 nan 8.290 nan 0.000 0.464 13 R N 1.450 121.949 120.500 -0.003 0.000 3.251 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.249 13 R C -0.496 175.802 176.300 -0.003 0.000 0.949 13 R CA 1.218 57.316 56.100 -0.003 0.000 0.645 13 R CB -2.463 27.834 30.300 -0.004 0.000 1.065 13 R HN 0.614 nan 8.270 nan 0.000 0.452 14 D N 0.694 121.093 120.400 -0.002 0.000 2.368 14 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 14 D C 0.902 177.200 176.300 -0.003 0.000 1.169 14 D CA 0.681 54.681 54.000 -0.001 0.000 0.906 14 D CB 0.820 41.620 40.800 0.001 0.000 1.187 14 D HN 0.477 nan 8.370 nan 0.000 0.435 15 S N -0.872 114.826 115.700 -0.003 0.000 2.707 15 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 15 S C 0.241 174.836 174.600 -0.008 0.000 1.031 15 S CA 0.006 58.202 58.200 -0.006 0.000 0.866 15 S CB 1.806 65.001 63.200 -0.008 0.000 1.114 15 S HN 0.466 nan 8.310 nan 0.000 0.465 16 E N -0.011 120.182 120.200 -0.011 0.000 5.086 16 E HA -0.319 4.031 4.350 -0.000 0.000 0.187 16 E C 1.460 178.052 176.600 -0.013 0.000 1.056 16 E CA 3.525 59.916 56.400 -0.017 0.000 2.105 16 E CB -1.915 27.771 29.700 -0.024 0.000 1.787 16 E HN 1.786 nan 8.360 nan 0.000 0.445 17 A N 1.233 124.050 122.820 -0.004 0.000 1.903 17 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 17 A C 0.940 178.526 177.584 0.003 0.000 1.191 17 A CA 2.543 54.584 52.037 0.006 0.000 0.638 17 A CB -0.971 18.037 19.000 0.013 0.000 0.823 17 A HN 0.578 nan 8.150 nan 0.000 0.451 18 K N 0.282 120.682 120.400 -0.001 0.000 2.570 18 K HA -0.085 4.235 4.320 -0.000 0.000 0.274 18 K C -0.248 176.346 176.600 -0.010 0.000 0.967 18 K CA 0.718 57.003 56.287 -0.003 0.000 0.963 18 K CB -0.098 32.400 32.500 -0.004 0.000 0.883 18 K HN 0.474 nan 8.250 nan 0.000 0.519 19 R N 1.735 122.229 120.500 -0.009 0.000 2.391 19 R HA 0.216 4.556 4.340 -0.000 0.000 0.310 19 R C -0.424 175.855 176.300 -0.034 0.000 1.174 19 R CA -0.682 55.407 56.100 -0.018 0.000 1.118 19 R CB -0.801 29.496 30.300 -0.004 0.000 1.134 19 R HN 0.483 nan 8.270 nan 0.000 0.524 20 L N -1.482 119.705 121.223 -0.060 0.000 2.431 20 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 20 L C 1.094 177.861 176.870 -0.173 0.000 1.098 20 L CA -0.359 54.427 54.840 -0.091 0.000 0.800 20 L CB 0.325 42.336 42.059 -0.080 0.000 1.210 20 L HN 0.618 nan 8.230 nan 0.000 0.465 21 G N -0.028 108.590 108.800 -0.303 0.000 2.295 21 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.287 21 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.287 21 G C 0.142 174.720 174.900 -0.536 0.000 1.055 21 G CA 0.078 44.803 45.100 -0.626 0.000 0.922 21 G HN 0.668 nan 8.290 nan 0.000 0.503 22 V N -0.219 119.496 119.914 -0.331 0.000 3.484 22 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 22 V C 1.626 177.742 176.094 0.037 0.000 1.116 22 V CA 0.883 63.143 62.300 -0.066 0.000 1.187 22 V CB 0.693 32.555 31.823 0.065 0.000 1.062 22 V HN 1.634 nan 8.190 nan 0.000 0.489 23 K N 1.288 121.761 120.400 0.122 0.000 2.284 23 K HA -0.293 4.027 4.320 -0.000 0.000 0.253 23 K C 0.049 176.778 176.600 0.214 0.000 1.569 23 K CA 1.530 57.931 56.287 0.190 0.000 0.772 23 K CB -0.541 32.111 32.500 0.254 0.000 0.801 23 K HN 0.864 nan 8.250 nan 0.000 0.913 24 R N 0.895 121.569 120.500 0.290 0.000 2.565 24 R HA 0.318 4.658 4.340 -0.000 0.000 0.286 24 R C -0.586 175.969 176.300 0.424 0.000 1.256 24 R CA -0.794 55.500 56.100 0.323 0.000 1.238 24 R CB 0.134 30.682 30.300 0.413 0.000 1.153 24 R HN 0.247 nan 8.270 nan 0.000 0.553 25 F N 1.065 121.054 119.950 0.066 0.000 2.380 25 F HA 0.186 4.713 4.527 -0.000 0.000 0.295 25 F C 2.096 177.911 175.800 0.024 0.000 1.292 25 F CA 0.564 58.583 58.000 0.031 0.000 1.248 25 F CB 0.107 39.113 39.000 0.011 0.000 1.338 25 F HN 0.604 nan 8.300 nan 0.000 0.524 26 G N -0.485 108.384 108.800 0.115 0.000 2.448 26 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 26 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 26 G C 0.721 175.669 174.900 0.080 0.000 1.127 26 G CA 0.943 46.063 45.100 0.033 0.000 0.766 26 G HN 1.163 nan 8.290 nan 0.000 0.552 27 G N -1.223 107.642 108.800 0.109 0.000 2.249 27 G HA2 0.353 4.313 3.960 -0.000 0.000 0.089 27 G HA3 0.353 4.313 3.960 -0.000 0.000 0.089 27 G C -0.602 174.320 174.900 0.037 0.000 1.206 27 G CA 0.483 45.601 45.100 0.029 0.000 1.190 27 G HN 0.962 nan 8.290 nan 0.000 0.454 28 E N -1.544 118.667 120.200 0.019 0.000 8.078 28 E HA -0.076 4.274 4.350 -0.000 0.000 0.466 28 E C 0.597 177.202 176.600 0.009 0.000 0.790 28 E CA 1.060 57.474 56.400 0.023 0.000 1.391 28 E CB -1.047 28.681 29.700 0.047 0.000 0.986 28 E HN 1.053 nan 8.360 nan 0.000 0.262 29 S N 0.973 116.679 115.700 0.009 0.000 2.881 29 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 29 S C 0.614 175.211 174.600 -0.005 0.000 0.965 29 S CA 0.316 58.519 58.200 0.004 0.000 0.998 29 S CB -0.250 62.953 63.200 0.006 0.000 0.795 29 S HN 0.340 nan 8.310 nan 0.000 0.518 30 V N 1.846 121.758 119.914 -0.002 0.000 3.287 30 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 30 V C 1.720 177.777 176.094 -0.062 0.000 1.103 30 V CA -0.006 62.281 62.300 -0.023 0.000 1.159 30 V CB 0.291 32.105 31.823 -0.014 0.000 1.036 30 V HN 0.349 nan 8.190 nan 0.000 0.487 31 L N 2.007 123.171 121.223 -0.099 0.000 1.925 31 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 31 L C 1.257 177.955 176.870 -0.286 0.000 1.082 31 L CA 1.396 56.135 54.840 -0.169 0.000 0.764 31 L CB -0.616 41.360 42.059 -0.137 0.000 0.887 31 L HN 0.967 nan 8.230 nan 0.000 0.432 32 A N 0.009 122.690 122.820 -0.230 0.000 1.641 32 A HA 0.108 4.428 4.320 -0.000 0.000 0.211 32 A C 0.820 178.221 177.584 -0.306 0.000 1.300 32 A CA 0.624 52.520 52.037 -0.235 0.000 0.653 32 A CB -1.696 17.235 19.000 -0.114 0.000 1.164 32 A HN 1.266 nan 8.150 nan 0.000 0.206 33 G N 0.037 108.727 108.800 -0.183 0.000 2.205 33 G HA2 0.211 4.171 3.960 -0.000 0.000 0.180 33 G HA3 0.211 4.171 3.960 -0.000 0.000 0.180 33 G C 0.631 175.476 174.900 -0.093 0.000 1.004 33 G CA 0.973 45.999 45.100 -0.123 0.000 0.670 33 G HN 2.417 nan 8.290 nan 0.000 0.496 34 S N -0.444 115.196 115.700 -0.099 0.000 2.573 34 S HA 0.615 5.085 4.470 -0.000 0.000 0.277 34 S C 1.088 175.684 174.600 -0.006 0.000 1.346 34 S CA 0.852 59.022 58.200 -0.050 0.000 1.034 34 S CB 1.145 64.305 63.200 -0.066 0.000 0.879 34 S HN 1.199 nan 8.310 nan 0.000 0.528 35 I N 2.916 123.511 120.570 0.043 0.000 3.474 35 I HA 0.430 4.600 4.170 -0.000 0.000 0.278 35 I C 0.768 176.936 176.117 0.085 0.000 0.889 35 I CA 0.117 61.454 61.300 0.062 0.000 2.435 35 I CB -0.192 37.854 38.000 0.077 0.000 1.593 35 I HN 0.741 nan 8.210 nan 0.000 0.477 36 I N 1.165 121.849 120.570 0.191 0.000 3.620 36 I HA 0.051 4.221 4.170 -0.000 0.000 0.305 36 I C 1.156 177.299 176.117 0.043 0.000 1.243 36 I CA 0.507 61.925 61.300 0.196 0.000 1.196 36 I CB -0.483 37.761 38.000 0.406 0.000 1.004 36 I HN 0.371 nan 8.210 nan 0.000 0.487 37 V N -0.767 119.126 119.914 -0.035 0.000 0.575 37 V HA -0.511 3.609 4.120 -0.000 0.000 0.092 37 V C 2.289 178.192 176.094 -0.319 0.000 1.919 37 V CA 2.124 64.340 62.300 -0.140 0.000 3.435 37 V CB -1.466 30.291 31.823 -0.110 0.000 0.726 37 V HN 0.542 nan 8.190 nan 0.000 0.753 38 R N 2.026 122.192 120.500 -0.557 0.000 2.317 38 R HA -0.211 4.129 4.340 -0.000 0.000 0.222 38 R C 0.922 176.797 176.300 -0.709 0.000 1.087 38 R CA 2.854 58.480 56.100 -0.790 0.000 0.840 38 R CB -0.859 28.615 30.300 -1.376 0.000 0.874 38 R HN 0.895 nan 8.270 nan 0.000 0.418 39 Q N -2.414 116.732 119.800 -1.089 0.000 0.611 39 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 39 Q C -0.323 175.609 176.000 -0.115 0.000 1.113 39 Q CA 1.686 57.346 55.803 -0.239 0.000 0.197 39 Q CB -0.636 28.035 28.738 -0.111 0.000 5.589 39 Q HN 0.758 nan 8.270 nan 0.000 0.297 40 R N -1.137 119.374 120.500 0.018 0.000 4.284 40 R HA 0.515 4.855 4.340 -0.000 0.000 0.152 40 R C -0.230 176.088 176.300 0.030 0.000 0.790 40 R CA -0.538 55.571 56.100 0.015 0.000 0.524 40 R CB -0.622 29.705 30.300 0.044 0.000 1.686 40 R HN 0.807 nan 8.270 nan 0.000 0.342 41 G N -0.629 108.195 108.800 0.041 0.000 2.368 41 G HA2 0.346 4.306 3.960 -0.000 0.000 0.233 41 G HA3 0.346 4.306 3.960 -0.000 0.000 0.233 41 G C -0.333 174.597 174.900 0.051 0.000 1.267 41 G CA 0.869 45.994 45.100 0.041 0.000 0.873 41 G HN 0.517 nan 8.290 nan 0.000 0.539 42 T N 0.216 114.802 114.554 0.053 0.000 3.827 42 T HA 0.163 4.513 4.350 -0.000 0.000 0.307 42 T C 0.473 175.238 174.700 0.108 0.000 0.930 42 T CA 0.376 62.519 62.100 0.071 0.000 1.171 42 T CB -0.100 68.791 68.868 0.039 0.000 1.092 42 T HN 0.715 nan 8.240 nan 0.000 0.489 43 K N 0.586 121.049 120.400 0.105 0.000 1.462 43 K HA -0.143 4.177 4.320 -0.000 0.000 0.669 43 K C -0.489 176.246 176.600 0.226 0.000 1.902 43 K CA 0.489 56.861 56.287 0.141 0.000 1.050 43 K CB -1.308 31.270 32.500 0.130 0.000 1.861 43 K HN 0.283 nan 8.250 nan 0.000 0.563 44 F N 4.036 124.022 119.950 0.060 0.000 2.392 44 F HA -0.056 4.471 4.527 0.000 0.000 0.318 44 F C 0.938 176.733 175.800 -0.009 0.000 1.209 44 F CA 0.371 58.379 58.000 0.012 0.000 0.914 44 F CB -0.763 38.213 39.000 -0.040 0.000 1.103 44 F HN 0.301 nan 8.300 nan 0.000 0.591 45 H N 4.278 123.413 119.070 0.108 0.000 2.899 45 H HA 0.437 4.993 4.556 0.000 0.000 0.303 45 H C 0.185 175.596 175.328 0.139 0.000 1.042 45 H CA 0.008 56.114 56.048 0.096 0.000 1.479 45 H CB 0.649 30.414 29.762 0.006 0.000 1.493 45 H HN 0.581 nan 8.280 nan 0.000 0.534 46 A N 3.305 126.201 122.820 0.125 0.000 1.970 46 A HA 0.526 4.846 4.320 -0.000 0.000 0.204 46 A C 1.152 178.759 177.584 0.038 0.000 1.325 46 A CA 0.541 52.601 52.037 0.039 0.000 0.767 46 A CB -0.005 18.965 19.000 -0.051 0.000 0.949 46 A HN 1.276 nan 8.150 nan 0.000 0.481 47 G N -2.264 106.572 108.800 0.059 0.000 2.379 47 G HA2 0.587 4.547 3.960 -0.000 0.000 0.609 47 G HA3 0.587 4.547 3.960 -0.000 0.000 0.609 47 G C -0.743 174.179 174.900 0.037 0.000 1.484 47 G CA -0.242 44.893 45.100 0.058 0.000 0.921 47 G HN 1.891 nan 8.290 nan 0.000 0.658 48 A N 0.933 123.772 122.820 0.033 0.000 2.567 48 A HA 0.914 5.234 4.320 -0.000 0.000 0.291 48 A C -0.214 177.378 177.584 0.013 0.000 1.048 48 A CA 0.328 52.378 52.037 0.021 0.000 0.661 48 A CB 1.083 20.093 19.000 0.017 0.000 1.288 48 A HN 1.263 nan 8.150 nan 0.000 0.424 49 N N -1.522 117.182 118.700 0.007 0.000 2.559 49 N HA 0.419 5.159 4.740 -0.000 0.000 0.311 49 N C -1.389 174.119 175.510 -0.003 0.000 1.372 49 N CA 0.912 53.962 53.050 -0.001 0.000 1.638 49 N CB 1.168 39.657 38.487 0.002 0.000 0.745 49 N HN 1.547 nan 8.380 nan 0.000 1.379 50 V N -0.361 119.553 119.914 -0.000 0.000 2.811 50 V HA 0.387 4.507 4.120 -0.000 0.000 0.253 50 V C 0.438 176.532 176.094 0.001 0.000 1.801 50 V CA 0.826 63.125 62.300 -0.001 0.000 0.886 50 V CB 0.909 32.728 31.823 -0.006 0.000 1.362 50 V HN 0.955 nan 8.190 nan 0.000 0.455 51 G N 3.855 112.656 108.800 0.002 0.000 4.148 51 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.221 51 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.221 51 G C 1.123 176.027 174.900 0.006 0.000 1.373 51 G CA 1.171 46.272 45.100 0.003 0.000 0.940 51 G HN 1.861 nan 8.290 nan 0.000 0.610 52 C N 0.684 119.989 119.300 0.007 0.000 4.154 52 C HA 0.706 5.166 4.460 -0.000 0.000 0.218 52 C C 2.551 177.550 174.990 0.016 0.000 2.068 52 C CA 0.856 59.881 59.018 0.012 0.000 1.321 52 C CB -0.963 26.784 27.740 0.012 0.000 1.644 52 C HN 2.261 nan 8.230 nan 0.000 0.686 53 G N 0.239 109.049 108.800 0.016 0.000 2.522 53 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.436 53 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.436 53 G C -0.086 174.831 174.900 0.029 0.000 1.353 53 G CA 0.965 46.077 45.100 0.020 0.000 0.917 53 G HN 0.955 nan 8.290 nan 0.000 0.527 54 R N -1.055 119.462 120.500 0.028 0.000 3.201 54 R HA -0.119 4.221 4.340 -0.000 0.000 0.254 54 R C 0.281 176.613 176.300 0.053 0.000 0.978 54 R CA 1.034 57.154 56.100 0.033 0.000 0.661 54 R CB -1.864 28.457 30.300 0.035 0.000 1.170 54 R HN 0.965 nan 8.270 nan 0.000 0.430 55 D N 0.687 121.118 120.400 0.052 0.000 2.488 55 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 55 D C -0.431 175.916 176.300 0.078 0.000 1.138 55 D CA 0.476 54.519 54.000 0.072 0.000 0.873 55 D CB 0.471 41.310 40.800 0.065 0.000 1.183 55 D HN 0.350 nan 8.370 nan 0.000 0.458 56 H N 3.685 122.767 119.070 0.021 0.000 2.661 56 H HA 0.202 4.758 4.556 -0.000 0.000 0.290 56 H C 0.356 175.687 175.328 0.006 0.000 1.082 56 H CA -0.301 55.749 56.048 0.003 0.000 1.234 56 H CB 0.712 30.465 29.762 -0.016 0.000 1.387 56 H HN 0.356 nan 8.280 nan 0.000 0.476 57 T N 4.605 119.153 114.554 -0.010 0.000 2.684 57 T HA -0.091 4.259 4.350 -0.000 0.000 0.253 57 T C 1.494 176.212 174.700 0.031 0.000 1.057 57 T CA 1.128 63.264 62.100 0.060 0.000 1.162 57 T CB 0.003 68.877 68.868 0.011 0.000 0.868 57 T HN 0.580 nan 8.240 nan 0.000 0.409 58 L N -1.284 119.920 121.223 -0.031 0.000 3.570 58 L HA -0.172 4.168 4.340 -0.000 0.000 0.382 58 L C -0.518 176.277 176.870 -0.125 0.000 0.698 58 L CA 1.582 56.270 54.840 -0.252 0.000 2.990 58 L CB -1.570 40.201 42.059 -0.481 0.000 0.731 58 L HN 0.367 nan 8.230 nan 0.000 0.725 59 F N 1.032 121.179 119.950 0.327 0.000 2.402 59 F HA 0.738 5.265 4.527 -0.000 0.000 0.355 59 F C 0.639 176.413 175.800 -0.043 0.000 1.123 59 F CA 0.069 58.190 58.000 0.201 0.000 1.021 59 F CB 1.348 40.417 39.000 0.115 0.000 1.160 59 F HN 0.344 nan 8.300 nan 0.000 0.451 60 A N 2.759 125.607 122.820 0.047 0.000 2.493 60 A HA 0.552 4.872 4.320 -0.000 0.000 0.300 60 A C -0.061 177.483 177.584 -0.068 0.000 1.152 60 A CA -0.797 51.043 52.037 -0.329 0.000 0.643 60 A CB 1.433 19.626 19.000 -1.345 0.000 1.316 60 A HN 0.536 nan 8.150 nan 0.000 0.469 61 K N -0.771 119.575 120.400 -0.090 0.000 1.997 61 K HA 0.518 4.838 4.320 -0.000 0.000 0.212 61 K C 0.899 177.543 176.600 0.073 0.000 1.033 61 K CA 2.580 58.876 56.287 0.015 0.000 0.950 61 K CB -0.121 32.382 32.500 0.006 0.000 0.751 61 K HN 1.655 nan 8.250 nan 0.000 0.444 62 A N -0.713 122.145 122.820 0.064 0.000 2.431 62 A HA 0.236 4.556 4.320 -0.000 0.000 0.221 62 A C -0.848 176.808 177.584 0.118 0.000 1.291 62 A CA 0.304 52.419 52.037 0.130 0.000 1.135 62 A CB 0.161 19.213 19.000 0.086 0.000 1.095 62 A HN 0.382 nan 8.150 nan 0.000 0.461 63 D N -1.395 119.046 120.400 0.069 0.000 2.926 63 D HA 0.307 4.947 4.640 -0.000 0.000 0.234 63 D C 1.235 177.565 176.300 0.049 0.000 1.434 63 D CA 0.711 54.756 54.000 0.075 0.000 0.951 63 D CB -0.283 40.553 40.800 0.060 0.000 1.500 63 D HN 0.170 nan 8.370 nan 0.000 0.558 64 G N 1.443 110.279 108.800 0.060 0.000 2.586 64 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 64 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 64 G C 0.434 175.385 174.900 0.084 0.000 1.216 64 G CA 0.796 46.020 45.100 0.207 0.000 0.786 64 G HN 0.487 nan 8.290 nan 0.000 0.583 65 K N -1.154 119.290 120.400 0.073 0.000 6.865 65 K HA -0.102 4.218 4.320 -0.000 0.000 0.761 65 K C -0.183 176.327 176.600 -0.151 0.000 2.274 65 K CA 0.894 57.167 56.287 -0.023 0.000 1.700 65 K CB -1.053 31.440 32.500 -0.012 0.000 1.937 65 K HN 0.974 nan 8.250 nan 0.000 0.307 66 V N 2.778 122.600 119.914 -0.153 0.000 5.718 66 V HA 0.122 4.242 4.120 -0.000 0.000 0.268 66 V C -0.918 175.121 176.094 -0.092 0.000 1.579 66 V CA 0.463 62.648 62.300 -0.192 0.000 0.870 66 V CB -0.267 31.313 31.823 -0.406 0.000 1.245 66 V HN 0.856 nan 8.190 nan 0.000 0.540 67 K N 1.321 121.658 120.400 -0.106 0.000 3.130 67 K HA -0.212 4.108 4.320 -0.000 0.000 0.365 67 K C -0.003 176.671 176.600 0.122 0.000 0.979 67 K CA 1.029 57.320 56.287 0.008 0.000 0.948 67 K CB -0.409 32.101 32.500 0.017 0.000 1.473 67 K HN 0.538 nan 8.250 nan 0.000 0.379 68 F N 3.565 123.489 119.950 -0.043 0.000 2.078 68 F HA -0.090 4.437 4.527 -0.000 0.000 0.282 68 F C 2.175 177.964 175.800 -0.017 0.000 1.246 68 F CA 1.807 59.789 58.000 -0.029 0.000 1.116 68 F CB -0.049 38.935 39.000 -0.028 0.000 0.995 68 F HN 0.707 nan 8.300 nan 0.000 0.499 69 E N -0.443 119.506 120.200 -0.417 0.000 2.414 69 E HA 0.063 4.413 4.350 -0.000 0.000 0.208 69 E C 1.935 178.399 176.600 -0.226 0.000 0.820 69 E CA 0.852 56.976 56.400 -0.461 0.000 1.143 69 E CB -0.797 28.407 29.700 -0.825 0.000 1.150 69 E HN 0.262 nan 8.360 nan 0.000 0.540 70 V N 1.259 121.074 119.914 -0.164 0.000 2.282 70 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 70 V C 1.223 177.292 176.094 -0.043 0.000 1.057 70 V CA 1.857 64.110 62.300 -0.079 0.000 1.032 70 V CB -0.490 31.314 31.823 -0.031 0.000 0.645 70 V HN 0.041 nan 8.190 nan 0.000 0.447 71 K N 0.489 120.878 120.400 -0.019 0.000 2.130 71 K HA 0.494 4.814 4.320 -0.000 0.000 0.268 71 K C 0.460 177.063 176.600 0.005 0.000 0.983 71 K CA -0.007 56.282 56.287 0.004 0.000 0.893 71 K CB 1.052 33.567 32.500 0.024 0.000 1.066 71 K HN 0.278 nan 8.250 nan 0.000 0.450 72 G N 5.033 113.841 108.800 0.013 0.000 2.578 72 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.287 72 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.287 72 G C -2.126 172.789 174.900 0.025 0.000 0.568 72 G CA -0.533 44.576 45.100 0.016 0.000 1.150 72 G HN 0.369 nan 8.290 nan 0.000 0.251 73 P HA -0.016 nan 4.420 nan 0.000 0.264 73 P C 0.553 177.878 177.300 0.040 0.000 1.179 73 P CA 0.281 63.395 63.100 0.023 0.000 0.763 73 P CB 0.553 32.255 31.700 0.002 0.000 0.806 74 K N 0.944 121.378 120.400 0.057 0.000 1.550 74 K HA -0.230 4.090 4.320 -0.000 0.000 0.655 74 K C 0.225 176.874 176.600 0.082 0.000 1.846 74 K CA 0.863 57.190 56.287 0.066 0.000 1.076 74 K CB -1.276 31.253 32.500 0.049 0.000 1.876 74 K HN 0.826 nan 8.250 nan 0.000 0.594 75 N N -1.152 117.598 118.700 0.084 0.000 3.112 75 N HA 0.120 4.860 4.740 -0.000 0.000 0.353 75 N C -1.393 174.167 175.510 0.084 0.000 1.264 75 N CA -0.083 53.021 53.050 0.089 0.000 0.838 75 N CB 0.365 38.941 38.487 0.150 0.000 1.983 75 N HN 0.790 nan 8.380 nan 0.000 0.356 76 R N 0.476 121.034 120.500 0.097 0.000 3.683 76 R HA -0.279 4.061 4.340 -0.000 0.000 0.557 76 R C -0.793 175.476 176.300 -0.051 0.000 0.304 76 R CA 1.745 57.861 56.100 0.026 0.000 1.724 76 R CB -0.358 30.020 30.300 0.130 0.000 1.069 76 R HN 0.786 nan 8.270 nan 0.000 0.564 77 K N 0.357 120.698 120.400 -0.099 0.000 3.007 77 K HA 0.137 4.457 4.320 -0.000 0.000 0.285 77 K C -0.021 176.613 176.600 0.058 0.000 2.911 77 K CA 0.603 56.876 56.287 -0.024 0.000 1.590 77 K CB -0.534 31.944 32.500 -0.037 0.000 3.131 77 K HN 0.322 nan 8.250 nan 0.000 0.338 78 F N 0.953 120.783 119.950 -0.199 0.000 3.021 78 F HA 0.524 5.051 4.527 -0.000 0.000 0.376 78 F C -1.124 174.537 175.800 -0.232 0.000 1.075 78 F CA -0.481 57.421 58.000 -0.164 0.000 1.073 78 F CB 0.994 39.928 39.000 -0.110 0.000 1.243 78 F HN -0.036 nan 8.300 nan 0.000 0.540 79 I N 1.070 121.414 120.570 -0.376 0.000 2.337 79 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 79 I C 0.678 176.279 176.117 -0.860 0.000 1.046 79 I CA 0.266 61.238 61.300 -0.548 0.000 1.324 79 I CB 1.103 38.770 38.000 -0.556 0.000 1.409 79 I HN 0.049 nan 8.210 nan 0.000 0.494 80 S N 4.454 119.887 115.700 -0.444 0.000 3.171 80 S HA 0.249 4.719 4.470 -0.000 0.000 0.258 80 S C 0.700 175.368 174.600 0.114 0.000 1.083 80 S CA 0.078 58.230 58.200 -0.080 0.000 0.801 80 S CB 0.780 63.953 63.200 -0.044 0.000 0.831 80 S HN 0.774 nan 8.310 nan 0.000 0.462 81 I N -0.656 119.921 120.570 0.012 0.000 5.170 81 I HA 0.147 4.317 4.170 -0.000 0.000 0.302 81 I C -0.133 176.021 176.117 0.062 0.000 1.000 81 I CA 0.602 61.997 61.300 0.158 0.000 1.617 81 I CB -0.015 38.148 38.000 0.271 0.000 2.264 81 I HN -0.041 nan 8.210 nan 0.000 0.705 82 E N 1.573 121.760 120.200 -0.021 0.000 2.444 82 E HA 0.762 5.112 4.350 -0.000 0.000 0.203 82 E C 0.616 177.116 176.600 -0.167 0.000 0.847 82 E CA 0.846 57.219 56.400 -0.044 0.000 1.142 82 E CB 1.351 31.039 29.700 -0.019 0.000 1.125 82 E HN 0.489 nan 8.360 nan 0.000 0.521 83 A N 0.415 123.039 122.820 -0.326 0.000 2.456 83 A HA 0.614 4.934 4.320 -0.000 0.000 0.294 83 A C -1.518 175.621 177.584 -0.742 0.000 1.057 83 A CA -0.195 51.359 52.037 -0.805 0.000 0.623 83 A CB 1.633 20.258 19.000 -0.626 0.000 1.338 83 A HN -0.010 nan 8.150 nan 0.000 0.464 84 E N 0.000 119.537 120.200 -1.105 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.126 56.400 -0.456 0.000 0.976 84 E CB 0.000 29.510 29.700 -0.316 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440