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 1utf_1_K DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.621 120.352 118.700 0.052 0.000 2.328 6 N HA 0.388 5.128 4.740 -0.000 0.000 0.247 6 N C -0.200 175.364 175.510 0.091 0.000 1.165 6 N CA -0.095 52.995 53.050 0.066 0.000 0.873 6 N CB 0.659 39.176 38.487 0.050 0.000 1.125 6 N HN 0.471 nan 8.380 nan 0.000 0.513 7 S N 0.108 115.872 115.700 0.108 0.000 2.589 7 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 7 S C 0.179 174.896 174.600 0.195 0.000 1.342 7 S CA -0.293 57.991 58.200 0.141 0.000 1.005 7 S CB 0.833 64.134 63.200 0.167 0.000 0.909 7 S HN 0.259 nan 8.310 nan 0.000 0.555 8 D N 0.803 121.319 120.400 0.192 0.000 2.419 8 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 8 D C -0.342 176.111 176.300 0.255 0.000 1.165 8 D CA 0.759 54.857 54.000 0.164 0.000 0.882 8 D CB 0.308 41.197 40.800 0.149 0.000 1.201 8 D HN 0.389 nan 8.370 nan 0.000 0.443 9 F N -0.908 119.069 119.950 0.045 0.000 2.629 9 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 9 F C -0.875 174.879 175.800 -0.077 0.000 1.081 9 F CA -1.181 56.786 58.000 -0.056 0.000 0.954 9 F CB 0.807 39.776 39.000 -0.052 0.000 1.337 9 F HN 0.096 nan 8.300 nan 0.000 0.474 10 V N -0.226 119.705 119.914 0.029 0.000 2.864 10 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 10 V C -1.200 174.964 176.094 0.117 0.000 1.073 10 V CA -1.103 61.172 62.300 -0.042 0.000 0.956 10 V CB 1.366 33.121 31.823 -0.114 0.000 1.023 10 V HN 0.868 nan 8.190 nan 0.000 0.435 11 V N 4.103 124.048 119.914 0.053 0.000 2.495 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 11 V C -0.378 175.712 176.094 -0.005 0.000 1.031 11 V CA -0.274 62.069 62.300 0.073 0.000 0.871 11 V CB 1.337 33.222 31.823 0.104 0.000 0.988 11 V HN 0.817 nan 8.190 nan 0.000 0.432 12 I N 4.406 124.983 120.570 0.012 0.000 2.468 12 I HA 0.465 4.635 4.170 -0.000 0.000 0.285 12 I C -0.383 175.760 176.117 0.043 0.000 1.039 12 I CA -0.433 60.868 61.300 0.003 0.000 1.074 12 I CB 1.897 39.887 38.000 -0.017 0.000 1.228 12 I HN 0.524 nan 8.210 nan 0.000 0.436 13 K N 5.571 126.026 120.400 0.090 0.000 2.265 13 K HA 0.770 5.090 4.320 -0.000 0.000 0.267 13 K C -0.338 176.314 176.600 0.086 0.000 0.994 13 K CA -0.504 55.847 56.287 0.105 0.000 0.860 13 K CB 1.460 34.065 32.500 0.174 0.000 1.099 13 K HN 0.710 nan 8.250 nan 0.000 0.448 14 A N 5.184 128.034 122.820 0.049 0.000 2.492 14 A HA 0.179 4.499 4.320 -0.000 0.000 0.254 14 A C 0.574 178.180 177.584 0.036 0.000 1.091 14 A CA -0.195 51.863 52.037 0.035 0.000 0.768 14 A CB -0.080 18.930 19.000 0.018 0.000 1.028 14 A HN 0.946 nan 8.150 nan 0.000 0.498 15 L N 1.422 122.668 121.223 0.037 0.000 2.607 15 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 15 L C 0.778 177.657 176.870 0.015 0.000 1.123 15 L CA 0.338 55.194 54.840 0.027 0.000 0.890 15 L CB -0.515 41.566 42.059 0.036 0.000 1.103 15 L HN 0.966 nan 8.230 nan 0.000 0.468 16 E N -2.297 117.911 120.200 0.013 0.000 2.437 16 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 16 E C -1.543 175.060 176.600 0.005 0.000 1.044 16 E CA -0.997 55.407 56.400 0.007 0.000 0.826 16 E CB 0.950 30.654 29.700 0.007 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N -0.049 120.353 120.400 0.002 0.000 2.399 17 D HA 0.356 4.996 4.640 -0.000 0.000 0.241 17 D C 0.934 177.232 176.300 -0.003 0.000 1.133 17 D CA 1.728 55.727 54.000 -0.001 0.000 0.890 17 D CB 1.111 41.911 40.800 -0.001 0.000 1.201 17 D HN 0.863 nan 8.370 nan 0.000 0.432 18 G N 0.622 109.418 108.800 -0.007 0.000 2.136 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 18 G C 0.308 175.198 174.900 -0.016 0.000 0.989 18 G CA 0.010 45.103 45.100 -0.011 0.000 0.682 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 V N 1.262 121.167 119.914 -0.015 0.000 2.673 19 V HA 0.202 4.321 4.120 -0.000 0.000 0.303 19 V C 0.582 176.653 176.094 -0.039 0.000 1.046 19 V CA -0.029 62.259 62.300 -0.020 0.000 1.126 19 V CB 1.056 32.873 31.823 -0.011 0.000 0.934 19 V HN 0.433 nan 8.190 nan 0.000 0.487 20 N N 3.250 121.916 118.700 -0.056 0.000 2.392 20 N HA 0.421 5.161 4.740 -0.000 0.000 0.283 20 N C -1.057 174.385 175.510 -0.113 0.000 1.003 20 N CA -0.396 52.598 53.050 -0.094 0.000 0.892 20 N CB 2.289 40.708 38.487 -0.113 0.000 1.193 20 N HN 0.365 nan 8.380 nan 0.000 0.487 21 V N 4.226 124.066 119.914 -0.123 0.000 2.311 21 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 21 V C 0.277 176.253 176.094 -0.197 0.000 1.022 21 V CA -0.547 61.676 62.300 -0.129 0.000 0.830 21 V CB 0.597 32.373 31.823 -0.080 0.000 1.012 21 V HN 0.494 nan 8.190 nan 0.000 0.452 22 I N 4.123 124.528 120.570 -0.276 0.000 2.339 22 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 22 I C 0.962 176.860 176.117 -0.364 0.000 0.994 22 I CA -0.300 60.727 61.300 -0.454 0.000 1.191 22 I CB 1.647 39.164 38.000 -0.805 0.000 1.343 22 I HN 0.655 nan 8.210 nan 0.000 0.458 23 G N 6.990 115.563 108.800 -0.378 0.000 2.333 23 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 23 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 23 G C -0.698 174.017 174.900 -0.307 0.000 1.150 23 G CA -0.339 44.568 45.100 -0.322 0.000 0.895 23 G HN 0.280 nan 8.290 nan 0.000 0.444 24 L N 2.018 123.253 121.223 0.020 0.000 2.325 24 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 24 L C 1.270 178.333 176.870 0.323 0.000 1.054 24 L CA -0.498 54.461 54.840 0.197 0.000 0.804 24 L CB 1.650 43.835 42.059 0.210 0.000 1.200 24 L HN 0.643 nan 8.230 nan 0.000 0.436 25 T N 0.230 114.999 114.554 0.358 0.000 2.888 25 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 25 T C 0.388 175.202 174.700 0.190 0.000 1.001 25 T CA -0.657 61.631 62.100 0.315 0.000 1.147 25 T CB 0.348 69.360 68.868 0.241 0.000 0.931 25 T HN 0.570 nan 8.240 nan 0.000 0.541 26 R N 1.777 122.364 120.500 0.144 0.000 2.679 26 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 26 R C 0.844 177.173 176.300 0.048 0.000 1.044 26 R CA 1.174 57.318 56.100 0.075 0.000 1.105 26 R CB -0.445 29.871 30.300 0.027 0.000 0.989 26 R HN 1.237 nan 8.270 nan 0.000 0.447 27 G N 0.899 109.718 108.800 0.032 0.000 2.373 27 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.634 27 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.634 27 G C 0.179 175.096 174.900 0.027 0.000 1.267 27 G CA -0.132 44.981 45.100 0.021 0.000 1.008 27 G HN 0.746 nan 8.290 nan 0.000 0.497 28 A N -0.759 122.073 122.820 0.021 0.000 1.972 28 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 28 A C 1.120 178.720 177.584 0.027 0.000 1.169 28 A CA 2.555 54.604 52.037 0.020 0.000 0.635 28 A CB -0.390 18.619 19.000 0.014 0.000 0.810 28 A HN 0.825 nan 8.150 nan 0.000 0.446 29 D N -0.501 119.920 120.400 0.036 0.000 2.210 29 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 29 D C -0.816 175.523 176.300 0.065 0.000 1.078 29 D CA 0.390 54.417 54.000 0.044 0.000 0.875 29 D CB 0.945 41.774 40.800 0.049 0.000 1.175 29 D HN 0.001 nan 8.370 nan 0.000 0.440 30 T N 4.342 118.933 114.554 0.062 0.000 3.053 30 T HA 0.402 4.752 4.350 -0.000 0.000 0.363 30 T C -0.022 174.729 174.700 0.086 0.000 1.239 30 T CA -0.777 61.376 62.100 0.089 0.000 1.071 30 T CB 0.301 69.215 68.868 0.078 0.000 1.089 30 T HN 0.381 nan 8.240 nan 0.000 0.527 31 R N 1.027 121.605 120.500 0.131 0.000 2.905 31 R HA 0.714 5.054 4.340 -0.000 0.000 0.260 31 R C -1.287 175.193 176.300 0.300 0.000 1.086 31 R CA -0.948 55.218 56.100 0.111 0.000 0.978 31 R CB 0.908 31.252 30.300 0.074 0.000 1.215 31 R HN 0.095 nan 8.270 nan 0.000 0.480 32 F N 1.834 121.807 119.950 0.040 0.000 2.412 32 F HA 0.225 4.752 4.527 -0.000 0.000 0.348 32 F C 1.227 177.057 175.800 0.050 0.000 1.102 32 F CA -0.823 57.175 58.000 -0.003 0.000 1.196 32 F CB 0.996 39.975 39.000 -0.035 0.000 1.144 32 F HN 0.831 nan 8.300 nan 0.000 0.541 33 H N -0.698 118.512 119.070 0.234 0.000 2.855 33 H HA 0.260 4.816 4.556 -0.000 0.000 0.259 33 H C -0.409 175.029 175.328 0.183 0.000 0.972 33 H CA 0.183 56.333 56.048 0.171 0.000 1.213 33 H CB 0.329 30.174 29.762 0.139 0.000 1.451 33 H HN 0.575 nan 8.280 nan 0.000 0.484 34 H N -0.355 118.516 119.070 -0.330 0.000 3.112 34 H HA 0.488 5.044 4.556 -0.000 0.000 0.347 34 H C -1.713 173.457 175.328 -0.264 0.000 1.188 34 H CA -0.626 55.316 56.048 -0.177 0.000 1.240 34 H CB 2.036 31.759 29.762 -0.066 0.000 1.920 34 H HN 0.171 nan 8.280 nan 0.000 0.535 35 S N 3.329 118.563 115.700 -0.775 0.000 2.707 35 S HA 0.294 4.764 4.470 -0.000 0.000 0.312 35 S C -1.061 173.154 174.600 -0.643 0.000 1.116 35 S CA -0.715 57.143 58.200 -0.570 0.000 1.078 35 S CB 0.814 63.787 63.200 -0.378 0.000 0.997 35 S HN 0.637 nan 8.310 nan 0.000 0.477 36 E N 3.536 123.549 120.200 -0.312 0.000 2.194 36 E HA 0.298 4.648 4.350 -0.000 0.000 0.284 36 E C -0.512 176.037 176.600 -0.086 0.000 1.035 36 E CA -0.236 56.114 56.400 -0.082 0.000 0.836 36 E CB 0.696 30.455 29.700 0.099 0.000 1.070 36 E HN 0.542 nan 8.360 nan 0.000 0.401 37 K N 4.749 125.110 120.400 -0.066 0.000 2.201 37 K HA 0.367 4.687 4.320 -0.000 0.000 0.278 37 K C -0.957 175.630 176.600 -0.022 0.000 1.027 37 K CA -0.487 55.770 56.287 -0.049 0.000 0.909 37 K CB 0.487 32.960 32.500 -0.045 0.000 1.062 37 K HN 0.543 nan 8.250 nan 0.000 0.465 38 L N 3.482 124.694 121.223 -0.020 0.000 2.346 38 L HA 0.387 4.727 4.340 -0.000 0.000 0.276 38 L C -0.487 176.380 176.870 -0.006 0.000 1.006 38 L CA -1.143 53.692 54.840 -0.008 0.000 0.817 38 L CB 1.830 43.886 42.059 -0.005 0.000 1.272 38 L HN 0.627 nan 8.230 nan 0.000 0.421 39 D N 1.516 121.915 120.400 -0.002 0.000 2.340 39 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 39 D C -0.116 176.186 176.300 0.003 0.000 1.080 39 D CA -0.536 53.464 54.000 -0.000 0.000 0.971 39 D CB 1.342 42.141 40.800 -0.001 0.000 1.137 39 D HN 0.275 nan 8.370 nan 0.000 0.475 40 K N 0.089 120.491 120.400 0.003 0.000 2.491 40 K HA 0.163 4.483 4.320 -0.000 0.000 0.279 40 K C 0.928 177.532 176.600 0.006 0.000 1.026 40 K CA 0.966 57.256 56.287 0.006 0.000 1.070 40 K CB -0.046 32.456 32.500 0.003 0.000 0.887 40 K HN 0.616 nan 8.250 nan 0.000 0.481 41 G N 2.971 111.778 108.800 0.010 0.000 2.258 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 41 G C -0.258 174.651 174.900 0.014 0.000 1.006 41 G CA 0.103 45.209 45.100 0.010 0.000 0.620 41 G HN 0.685 nan 8.290 nan 0.000 0.511 42 E N 0.139 120.347 120.200 0.013 0.000 2.383 42 E HA 0.461 4.810 4.350 -0.000 0.000 0.264 42 E C -0.230 176.382 176.600 0.020 0.000 1.050 42 E CA -0.042 56.366 56.400 0.012 0.000 0.896 42 E CB 1.886 31.590 29.700 0.007 0.000 0.982 42 E HN 0.157 nan 8.360 nan 0.000 0.424 43 V N 3.591 123.516 119.914 0.018 0.000 2.540 43 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 43 V C -0.762 175.339 176.094 0.012 0.000 1.035 43 V CA -0.811 61.504 62.300 0.026 0.000 0.873 43 V CB 1.557 33.401 31.823 0.034 0.000 0.992 43 V HN 0.420 nan 8.190 nan 0.000 0.428 44 L N 6.506 127.736 121.223 0.011 0.000 2.341 44 L HA 0.716 5.056 4.340 -0.000 0.000 0.278 44 L C -0.823 176.049 176.870 0.003 0.000 1.005 44 L CA 0.063 54.902 54.840 -0.002 0.000 0.818 44 L CB 1.503 43.558 42.059 -0.007 0.000 1.259 44 L HN 0.569 nan 8.230 nan 0.000 0.418 45 I N 5.404 125.966 120.570 -0.013 0.000 2.355 45 I HA 0.736 4.906 4.170 -0.000 0.000 0.288 45 I C -0.216 175.886 176.117 -0.025 0.000 0.999 45 I CA -0.179 61.120 61.300 -0.001 0.000 1.163 45 I CB 1.630 39.578 38.000 -0.087 0.000 1.316 45 I HN 0.727 nan 8.210 nan 0.000 0.454 46 A N 5.979 128.808 122.820 0.015 0.000 2.374 46 A HA 0.694 5.014 4.320 -0.000 0.000 0.305 46 A C -0.658 176.900 177.584 -0.043 0.000 1.053 46 A CA -0.651 51.361 52.037 -0.042 0.000 0.726 46 A CB 1.127 20.076 19.000 -0.084 0.000 1.229 46 A HN 0.667 nan 8.150 nan 0.000 0.431 47 Q N 0.556 120.338 119.800 -0.030 0.000 2.317 47 Q HA 0.475 4.815 4.340 -0.000 0.000 0.229 47 Q C -1.125 174.793 176.000 -0.137 0.000 0.984 47 Q CA -0.211 55.590 55.803 -0.004 0.000 0.911 47 Q CB 0.919 29.702 28.738 0.076 0.000 1.217 47 Q HN 0.649 nan 8.270 nan 0.000 0.501 48 F N 0.768 120.770 119.950 0.085 0.000 2.418 48 F HA 0.257 4.784 4.527 -0.000 0.000 0.341 48 F C 0.973 176.810 175.800 0.061 0.000 1.120 48 F CA 0.138 58.178 58.000 0.068 0.000 1.232 48 F CB 1.063 40.091 39.000 0.047 0.000 1.175 48 F HN 0.521 nan 8.300 nan 0.000 0.569 49 T N -2.185 112.516 114.554 0.245 0.000 2.681 49 T HA 0.246 4.596 4.350 -0.000 0.000 0.296 49 T C 0.717 175.465 174.700 0.079 0.000 1.157 49 T CA -0.747 61.436 62.100 0.139 0.000 1.025 49 T CB 1.302 70.247 68.868 0.128 0.000 1.441 49 T HN 0.635 nan 8.240 nan 0.000 0.504 50 E N -0.155 120.045 120.200 -0.000 0.000 2.114 50 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 50 E C 1.354 177.769 176.600 -0.310 0.000 1.008 50 E CA 2.052 58.347 56.400 -0.174 0.000 0.810 50 E CB -0.225 29.306 29.700 -0.282 0.000 0.739 50 E HN 0.756 nan 8.360 nan 0.000 0.456 51 H N -1.720 117.335 119.070 -0.025 0.000 2.595 51 H HA 0.190 4.746 4.556 -0.000 0.000 0.265 51 H C -0.217 175.104 175.328 -0.012 0.000 0.953 51 H CA 0.898 56.879 56.048 -0.113 0.000 1.197 51 H CB 0.916 30.489 29.762 -0.314 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.073 114.613 114.554 0.219 0.000 2.833 52 T HA 0.207 4.556 4.350 -0.000 0.000 0.297 52 T C 0.465 175.379 174.700 0.357 0.000 1.015 52 T CA -0.455 61.853 62.100 0.346 0.000 0.963 52 T CB 1.304 70.380 68.868 0.346 0.000 0.955 52 T HN 0.286 nan 8.240 nan 0.000 0.449 53 S N 1.029 116.918 115.700 0.316 0.000 2.603 53 S HA 0.668 5.138 4.470 -0.000 0.000 0.232 53 S C 0.410 175.180 174.600 0.283 0.000 1.016 53 S CA -0.283 58.074 58.200 0.260 0.000 0.976 53 S CB 0.446 63.705 63.200 0.098 0.000 0.921 53 S HN 0.891 nan 8.310 nan 0.000 0.516 54 A N 0.800 123.856 122.820 0.395 0.000 2.594 54 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 54 A C -1.503 176.232 177.584 0.250 0.000 1.061 54 A CA -0.725 51.532 52.037 0.366 0.000 0.689 54 A CB 0.926 20.043 19.000 0.195 0.000 1.280 54 A HN 0.388 nan 8.150 nan 0.000 0.406 55 I N 1.360 122.041 120.570 0.186 0.000 2.466 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 55 I C -0.218 175.902 176.117 0.005 0.000 1.026 55 I CA -0.471 60.837 61.300 0.015 0.000 1.078 55 I CB 2.234 40.173 38.000 -0.102 0.000 1.249 55 I HN 0.687 nan 8.210 nan 0.000 0.429 56 K N 5.862 126.223 120.400 -0.065 0.000 2.244 56 K HA 0.700 5.020 4.320 -0.000 0.000 0.260 56 K C -1.547 174.998 176.600 -0.092 0.000 0.951 56 K CA -0.530 55.724 56.287 -0.055 0.000 0.826 56 K CB 1.894 34.365 32.500 -0.048 0.000 1.108 56 K HN 0.398 nan 8.250 nan 0.000 0.433 57 V N 5.074 124.957 119.914 -0.051 0.000 2.417 57 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 57 V C -0.261 175.813 176.094 -0.034 0.000 1.024 57 V CA -0.816 61.452 62.300 -0.054 0.000 0.861 57 V CB 1.397 33.196 31.823 -0.039 0.000 0.985 57 V HN 0.766 nan 8.190 nan 0.000 0.436 58 R N 2.926 123.401 120.500 -0.041 0.000 2.562 58 R HA 0.754 5.094 4.340 -0.000 0.000 0.298 58 R C 0.324 176.615 176.300 -0.016 0.000 0.961 58 R CA 0.018 56.105 56.100 -0.020 0.000 0.881 58 R CB 2.003 32.290 30.300 -0.021 0.000 1.159 58 R HN 1.109 nan 8.270 nan 0.000 0.450 59 G N 2.009 110.807 108.800 -0.003 0.000 2.655 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.680 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.680 59 G C -1.078 173.826 174.900 0.007 0.000 1.302 59 G CA -0.935 44.166 45.100 0.001 0.000 0.872 59 G HN 0.468 nan 8.290 nan 0.000 0.540 60 K N 0.526 120.934 120.400 0.013 0.000 2.316 60 K HA 0.608 4.928 4.320 -0.000 0.000 0.289 60 K C 0.362 176.982 176.600 0.033 0.000 1.070 60 K CA 0.556 56.858 56.287 0.023 0.000 0.928 60 K CB 0.914 33.427 32.500 0.022 0.000 1.039 60 K HN 1.220 nan 8.250 nan 0.000 0.480 61 A N 3.309 126.157 122.820 0.046 0.000 2.587 61 A HA 0.361 4.680 4.320 -0.000 0.000 0.293 61 A C -2.121 175.533 177.584 0.116 0.000 1.087 61 A CA -0.733 51.344 52.037 0.067 0.000 0.692 61 A CB 0.873 19.892 19.000 0.032 0.000 1.291 61 A HN 0.671 nan 8.150 nan 0.000 0.407 62 Y N 1.416 121.717 120.300 0.001 0.000 2.328 62 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 62 Y C -0.847 175.056 175.900 0.006 0.000 1.008 62 Y CA -0.803 57.300 58.100 0.005 0.000 1.129 62 Y CB 0.831 39.294 38.460 0.006 0.000 1.185 62 Y HN 0.523 nan 8.280 nan 0.000 0.476 63 I N 6.461 126.734 120.570 -0.494 0.000 2.465 63 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 63 I C -1.032 174.776 176.117 -0.514 0.000 1.014 63 I CA -0.798 60.279 61.300 -0.372 0.000 1.093 63 I CB 1.994 39.888 38.000 -0.177 0.000 1.267 63 I HN 0.541 nan 8.210 nan 0.000 0.431 64 Q N 4.746 124.330 119.800 -0.361 0.000 2.331 64 Q HA 0.554 4.894 4.340 -0.000 0.000 0.267 64 Q C -0.389 175.501 176.000 -0.184 0.000 1.006 64 Q CA -0.707 54.939 55.803 -0.263 0.000 0.818 64 Q CB 2.640 31.278 28.738 -0.167 0.000 1.276 64 Q HN 0.777 nan 8.270 nan 0.000 0.450 65 T N -2.202 112.245 114.554 -0.177 0.000 2.773 65 T HA 0.358 4.708 4.350 -0.000 0.000 0.278 65 T C 0.749 175.299 174.700 -0.249 0.000 1.011 65 T CA -0.876 61.089 62.100 -0.225 0.000 1.014 65 T CB 1.479 70.248 68.868 -0.166 0.000 1.293 65 T HN 0.650 nan 8.240 nan 0.000 0.554 66 R N -0.524 119.753 120.500 -0.372 0.000 2.159 66 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 66 R C 1.309 177.461 176.300 -0.247 0.000 1.131 66 R CA 1.558 57.438 56.100 -0.366 0.000 0.982 66 R CB -0.378 29.622 30.300 -0.501 0.000 0.868 66 R HN 0.677 nan 8.270 nan 0.000 0.453 67 H N -1.535 117.496 119.070 -0.065 0.000 2.551 67 H HA 0.330 4.886 4.556 -0.000 0.000 0.271 67 H C 0.898 176.201 175.328 -0.042 0.000 0.984 67 H CA 0.843 56.864 56.048 -0.045 0.000 1.164 67 H CB 0.998 30.738 29.762 -0.036 0.000 1.437 67 H HN 0.453 nan 8.280 nan 0.000 0.550 68 G N 0.056 108.873 108.800 0.029 0.000 2.325 68 G HA2 0.117 4.077 3.960 -0.000 0.000 0.285 68 G HA3 0.117 4.077 3.960 -0.000 0.000 0.285 68 G C -1.085 173.787 174.900 -0.046 0.000 1.303 68 G CA -0.385 44.718 45.100 0.005 0.000 0.970 68 G HN 0.317 nan 8.290 nan 0.000 0.490 69 V N -1.598 118.289 119.914 -0.045 0.000 2.881 69 V HA 0.960 5.080 4.120 -0.000 0.000 0.316 69 V C 0.124 176.169 176.094 -0.081 0.000 1.070 69 V CA -0.917 61.307 62.300 -0.127 0.000 0.976 69 V CB 1.708 33.473 31.823 -0.096 0.000 1.038 69 V HN 1.558 nan 8.190 nan 0.000 0.446 70 I N 0.497 120.983 120.570 -0.141 0.000 2.882 70 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 70 I C -1.147 174.942 176.117 -0.046 0.000 1.462 70 I CA -0.362 60.908 61.300 -0.052 0.000 1.000 70 I CB 2.570 40.548 38.000 -0.036 0.000 1.340 70 I HN 0.887 nan 8.210 nan 0.000 0.462 71 E N 3.520 123.738 120.200 0.030 0.000 2.171 71 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 71 E C -0.823 175.795 176.600 0.031 0.000 0.916 71 E CA -0.635 55.799 56.400 0.057 0.000 0.774 71 E CB 1.925 31.689 29.700 0.105 0.000 1.128 71 E HN 0.574 nan 8.360 nan 0.000 0.403 72 S N 2.017 117.731 115.700 0.023 0.000 2.601 72 S HA 0.229 4.699 4.470 -0.000 0.000 0.271 72 S C 0.378 174.993 174.600 0.024 0.000 1.305 72 S CA -0.592 57.618 58.200 0.017 0.000 1.022 72 S CB 0.871 64.075 63.200 0.007 0.000 0.940 72 S HN 0.692 nan 8.310 nan 0.000 0.525 73 E N 0.094 120.306 120.200 0.020 0.000 2.948 73 E HA 0.249 4.599 4.350 -0.000 0.000 0.186 73 E C 0.552 177.161 176.600 0.015 0.000 0.951 73 E CA -0.774 55.638 56.400 0.019 0.000 1.308 73 E CB -0.329 29.383 29.700 0.021 0.000 1.037 73 E HN 0.675 nan 8.360 nan 0.000 0.469 74 G N 2.115 110.923 108.800 0.014 0.000 2.594 74 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 74 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 74 G C -0.114 174.793 174.900 0.012 0.000 1.229 74 G CA 0.751 45.859 45.100 0.014 0.000 0.843 74 G HN 0.329 nan 8.290 nan 0.000 0.578 75 K N 0.000 120.408 120.400 0.013 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.294 56.287 0.012 0.000 0.000 75 K CB 0.000 32.506 32.500 0.010 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000