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 1c9s_1_J DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.720 174.600 0.200 0.000 1.055 7 S CA 0.000 58.282 58.200 0.137 0.000 1.107 7 S CB 0.000 63.281 63.200 0.135 0.000 0.593 8 D N 1.419 121.951 120.400 0.218 0.000 2.358 8 D HA 0.646 5.287 4.640 0.001 0.000 0.244 8 D C -0.251 176.214 176.300 0.275 0.000 1.163 8 D CA 0.147 54.272 54.000 0.208 0.000 0.945 8 D CB 0.704 41.560 40.800 0.093 0.000 1.152 8 D HN 0.414 nan 8.370 nan 0.000 0.451 9 F N -1.105 118.869 119.950 0.040 0.000 2.629 9 F HA 0.679 5.206 4.527 0.001 0.000 0.316 9 F C -1.437 174.312 175.800 -0.086 0.000 1.081 9 F CA -1.036 56.922 58.000 -0.070 0.000 0.954 9 F CB 0.876 39.842 39.000 -0.057 0.000 1.337 9 F HN 0.014 nan 8.300 nan 0.000 0.474 10 V N 2.129 122.013 119.914 -0.049 0.000 2.604 10 V HA 0.612 4.733 4.120 0.001 0.000 0.305 10 V C -0.701 175.452 176.094 0.099 0.000 1.043 10 V CA -0.951 61.298 62.300 -0.084 0.000 0.888 10 V CB 1.614 33.354 31.823 -0.139 0.000 0.995 10 V HN 0.786 nan 8.190 nan 0.000 0.429 11 V N 5.553 125.511 119.914 0.073 0.000 2.394 11 V HA 0.547 4.668 4.120 0.001 0.000 0.282 11 V C -0.412 175.714 176.094 0.053 0.000 1.031 11 V CA -0.295 62.072 62.300 0.112 0.000 0.881 11 V CB 1.477 33.389 31.823 0.148 0.000 0.982 11 V HN 0.709 nan 8.190 nan 0.000 0.451 12 I N 4.948 125.549 120.570 0.051 0.000 2.439 12 I HA 0.438 4.609 4.170 0.001 0.000 0.285 12 I C -0.195 175.957 176.117 0.058 0.000 1.021 12 I CA -0.288 61.036 61.300 0.041 0.000 1.091 12 I CB 1.621 39.626 38.000 0.007 0.000 1.242 12 I HN 0.467 nan 8.210 nan 0.000 0.439 13 K N 5.403 125.859 120.400 0.093 0.000 2.240 13 K HA 0.757 5.078 4.320 0.001 0.000 0.271 13 K C -0.386 176.254 176.600 0.067 0.000 1.018 13 K CA -0.574 55.760 56.287 0.078 0.000 0.874 13 K CB 1.404 33.961 32.500 0.095 0.000 1.098 13 K HN 0.713 nan 8.250 nan 0.000 0.458 14 A N 5.440 128.281 122.820 0.035 0.000 2.451 14 A HA 0.211 4.531 4.320 0.001 0.000 0.266 14 A C 0.575 178.172 177.584 0.022 0.000 1.119 14 A CA -0.273 51.779 52.037 0.025 0.000 0.786 14 A CB -0.044 18.962 19.000 0.010 0.000 1.061 14 A HN 0.924 nan 8.150 nan 0.000 0.503 15 L N 1.717 122.956 121.223 0.028 0.000 2.607 15 L HA 0.217 4.558 4.340 0.001 0.000 0.228 15 L C 0.804 177.680 176.870 0.010 0.000 1.123 15 L CA 0.285 55.137 54.840 0.019 0.000 0.890 15 L CB -0.504 41.575 42.059 0.034 0.000 1.103 15 L HN 0.975 nan 8.230 nan 0.000 0.468 16 E N -2.329 117.876 120.200 0.008 0.000 2.447 16 E HA 0.272 4.622 4.350 0.001 0.000 0.279 16 E C -1.528 175.073 176.600 0.001 0.000 1.053 16 E CA -0.976 55.426 56.400 0.004 0.000 0.840 16 E CB 1.017 30.720 29.700 0.005 0.000 1.409 16 E HN -0.234 nan 8.360 nan 0.000 0.461 17 D N -0.388 120.012 120.400 -0.001 0.000 2.339 17 D HA 0.377 5.017 4.640 0.001 0.000 0.245 17 D C 0.873 177.170 176.300 -0.005 0.000 1.115 17 D CA 1.502 55.500 54.000 -0.003 0.000 0.917 17 D CB 1.204 42.002 40.800 -0.003 0.000 1.192 17 D HN 0.857 nan 8.370 nan 0.000 0.428 18 G N 0.398 109.193 108.800 -0.009 0.000 2.136 18 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 18 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 18 G C 0.328 175.218 174.900 -0.018 0.000 0.989 18 G CA 0.052 45.144 45.100 -0.013 0.000 0.682 18 G HN 0.481 nan 8.290 nan 0.000 0.522 19 V N 1.448 121.353 119.914 -0.016 0.000 2.599 19 V HA 0.159 4.279 4.120 0.001 0.000 0.300 19 V C 0.478 176.549 176.094 -0.039 0.000 1.034 19 V CA 0.022 62.309 62.300 -0.022 0.000 1.115 19 V CB 0.879 32.695 31.823 -0.012 0.000 0.934 19 V HN 0.429 nan 8.190 nan 0.000 0.485 20 N N 3.825 122.492 118.700 -0.056 0.000 2.444 20 N HA 0.361 5.102 4.740 0.001 0.000 0.262 20 N C -0.842 174.602 175.510 -0.111 0.000 0.974 20 N CA -0.360 52.636 53.050 -0.090 0.000 0.933 20 N CB 2.081 40.503 38.487 -0.108 0.000 1.137 20 N HN 0.380 nan 8.380 nan 0.000 0.498 21 V N 4.191 124.038 119.914 -0.111 0.000 2.364 21 V HA 0.423 4.543 4.120 0.001 0.000 0.272 21 V C 0.469 176.455 176.094 -0.181 0.000 1.036 21 V CA -0.550 61.677 62.300 -0.122 0.000 0.880 21 V CB 0.568 32.348 31.823 -0.072 0.000 0.991 21 V HN 0.471 nan 8.190 nan 0.000 0.460 22 I N 4.035 124.447 120.570 -0.264 0.000 2.354 22 I HA 0.563 4.733 4.170 0.001 0.000 0.292 22 I C 0.875 176.788 176.117 -0.339 0.000 0.989 22 I CA -0.337 60.717 61.300 -0.410 0.000 1.188 22 I CB 1.758 39.298 38.000 -0.766 0.000 1.342 22 I HN 0.672 nan 8.210 nan 0.000 0.457 23 G N 6.704 115.297 108.800 -0.346 0.000 2.325 23 G HA2 0.589 4.550 3.960 0.001 0.000 0.298 23 G HA3 0.589 4.550 3.960 0.001 0.000 0.298 23 G C -0.780 173.977 174.900 -0.238 0.000 1.134 23 G CA -0.365 44.552 45.100 -0.305 0.000 0.876 23 G HN 0.293 nan 8.290 nan 0.000 0.452 24 L N 1.865 123.126 121.223 0.064 0.000 2.325 24 L HA 0.386 4.726 4.340 0.001 0.000 0.279 24 L C 1.271 178.350 176.870 0.349 0.000 1.054 24 L CA -0.480 54.504 54.840 0.241 0.000 0.804 24 L CB 1.635 43.839 42.059 0.241 0.000 1.200 24 L HN 0.652 nan 8.230 nan 0.000 0.436 25 T N 0.166 114.943 114.554 0.371 0.000 2.902 25 T HA 0.182 4.532 4.350 0.001 0.000 0.301 25 T C 0.340 175.150 174.700 0.184 0.000 1.012 25 T CA -0.604 61.676 62.100 0.301 0.000 1.151 25 T CB 0.274 69.273 68.868 0.218 0.000 0.946 25 T HN 0.568 nan 8.240 nan 0.000 0.542 26 R N 1.888 122.471 120.500 0.138 0.000 2.543 26 R HA 0.507 4.847 4.340 0.001 0.000 0.277 26 R C 0.812 177.139 176.300 0.045 0.000 1.074 26 R CA 1.011 57.154 56.100 0.072 0.000 1.076 26 R CB -0.310 30.005 30.300 0.024 0.000 0.993 26 R HN 1.196 nan 8.270 nan 0.000 0.459 27 G N 1.043 109.863 108.800 0.032 0.000 2.331 27 G HA2 -0.031 3.930 3.960 0.001 0.000 0.479 27 G HA3 -0.031 3.930 3.960 0.001 0.000 0.479 27 G C 0.071 174.986 174.900 0.026 0.000 1.262 27 G CA -0.176 44.937 45.100 0.020 0.000 1.029 27 G HN 0.705 nan 8.290 nan 0.000 0.487 28 A N -0.943 121.889 122.820 0.020 0.000 2.015 28 A HA 0.259 4.580 4.320 0.001 0.000 0.219 28 A C 0.885 178.483 177.584 0.023 0.000 1.163 28 A CA 2.266 54.313 52.037 0.017 0.000 0.646 28 A CB -0.271 18.737 19.000 0.012 0.000 0.806 28 A HN 0.593 nan 8.150 nan 0.000 0.448 29 D N -0.366 120.052 120.400 0.031 0.000 2.181 29 D HA 0.470 5.110 4.640 0.001 0.000 0.248 29 D C -0.833 175.500 176.300 0.055 0.000 1.020 29 D CA 0.305 54.327 54.000 0.036 0.000 0.891 29 D CB 1.464 42.287 40.800 0.037 0.000 1.187 29 D HN -0.023 nan 8.370 nan 0.000 0.443 30 T N 2.530 117.115 114.554 0.051 0.000 2.864 30 T HA 0.522 4.872 4.350 0.001 0.000 0.310 30 T C 0.087 174.820 174.700 0.056 0.000 1.040 30 T CA -0.868 61.275 62.100 0.073 0.000 0.977 30 T CB 0.998 69.906 68.868 0.067 0.000 0.976 30 T HN 0.389 nan 8.240 nan 0.000 0.459 31 R N 1.180 121.743 120.500 0.106 0.000 2.781 31 R HA 0.624 4.964 4.340 0.001 0.000 0.269 31 R C -1.537 174.917 176.300 0.257 0.000 1.025 31 R CA -0.996 55.146 56.100 0.070 0.000 0.914 31 R CB 0.774 31.094 30.300 0.034 0.000 1.236 31 R HN 0.172 nan 8.270 nan 0.000 0.465 32 F N 2.508 122.482 119.950 0.040 0.000 2.506 32 F HA 0.187 4.715 4.527 0.001 0.000 0.371 32 F C 1.390 177.212 175.800 0.037 0.000 1.078 32 F CA -0.555 57.444 58.000 -0.003 0.000 1.195 32 F CB 0.458 39.437 39.000 -0.034 0.000 1.099 32 F HN 0.774 nan 8.300 nan 0.000 0.548 33 H N -0.583 118.629 119.070 0.236 0.000 2.654 33 H HA 0.239 4.795 4.556 0.001 0.000 0.264 33 H C -0.271 175.174 175.328 0.195 0.000 0.954 33 H CA 0.265 56.419 56.048 0.178 0.000 1.199 33 H CB 0.193 30.044 29.762 0.149 0.000 1.446 33 H HN 0.572 nan 8.280 nan 0.000 0.516 34 H N -0.253 118.658 119.070 -0.264 0.000 3.087 34 H HA 0.445 5.002 4.556 0.001 0.000 0.348 34 H C -1.654 173.555 175.328 -0.199 0.000 1.092 34 H CA -0.716 55.245 56.048 -0.145 0.000 1.285 34 H CB 1.943 31.667 29.762 -0.063 0.000 1.875 34 H HN 0.181 nan 8.280 nan 0.000 0.512 35 S N 3.739 118.964 115.700 -0.792 0.000 2.596 35 S HA 0.332 4.802 4.470 0.001 0.000 0.318 35 S C -0.908 173.331 174.600 -0.602 0.000 1.097 35 S CA -0.733 57.140 58.200 -0.544 0.000 1.080 35 S CB 0.880 63.889 63.200 -0.319 0.000 0.991 35 S HN 0.651 nan 8.310 nan 0.000 0.471 36 E N 3.631 123.663 120.200 -0.280 0.000 2.167 36 E HA 0.291 4.642 4.350 0.001 0.000 0.284 36 E C -0.518 176.040 176.600 -0.070 0.000 1.016 36 E CA -0.352 56.007 56.400 -0.068 0.000 0.817 36 E CB 0.749 30.511 29.700 0.103 0.000 1.080 36 E HN 0.577 nan 8.360 nan 0.000 0.397 37 K N 5.363 125.730 120.400 -0.054 0.000 2.227 37 K HA 0.317 4.638 4.320 0.001 0.000 0.280 37 K C -0.979 175.610 176.600 -0.019 0.000 1.041 37 K CA -0.496 55.765 56.287 -0.042 0.000 0.905 37 K CB 0.498 32.974 32.500 -0.040 0.000 1.068 37 K HN 0.573 nan 8.250 nan 0.000 0.470 38 L N 3.922 125.134 121.223 -0.018 0.000 2.322 38 L HA 0.345 4.686 4.340 0.001 0.000 0.281 38 L C -0.226 176.640 176.870 -0.007 0.000 1.014 38 L CA -1.000 53.835 54.840 -0.008 0.000 0.815 38 L CB 1.752 43.808 42.059 -0.005 0.000 1.247 38 L HN 0.683 nan 8.230 nan 0.000 0.421 39 D N 1.736 122.134 120.400 -0.004 0.000 2.388 39 D HA 0.144 4.785 4.640 0.001 0.000 0.254 39 D C -0.135 176.164 176.300 -0.002 0.000 1.111 39 D CA -0.565 53.432 54.000 -0.004 0.000 0.993 39 D CB 1.292 42.089 40.800 -0.004 0.000 1.118 39 D HN 0.275 nan 8.370 nan 0.000 0.502 40 K N -0.049 120.350 120.400 -0.002 0.000 2.466 40 K HA 0.145 4.465 4.320 0.001 0.000 0.278 40 K C 0.888 177.486 176.600 -0.004 0.000 1.048 40 K CA 0.955 57.240 56.287 -0.002 0.000 1.088 40 K CB -0.164 32.334 32.500 -0.003 0.000 0.884 40 K HN 0.620 nan 8.250 nan 0.000 0.478 41 G N 3.006 111.804 108.800 -0.003 0.000 2.234 41 G HA2 -0.256 3.705 3.960 0.001 0.000 0.235 41 G HA3 -0.256 3.705 3.960 0.001 0.000 0.235 41 G C -0.317 174.582 174.900 -0.003 0.000 0.997 41 G CA 0.071 45.167 45.100 -0.007 0.000 0.623 41 G HN 0.679 nan 8.290 nan 0.000 0.514 42 E N 0.260 120.460 120.200 0.001 0.000 2.373 42 E HA 0.451 4.801 4.350 0.001 0.000 0.267 42 E C -0.129 176.477 176.600 0.009 0.000 1.032 42 E CA -0.131 56.270 56.400 0.003 0.000 0.889 42 E CB 1.911 31.612 29.700 0.002 0.000 0.984 42 E HN 0.149 nan 8.360 nan 0.000 0.425 43 V N 3.895 123.814 119.914 0.010 0.000 2.459 43 V HA 0.291 4.411 4.120 0.001 0.000 0.295 43 V C -0.653 175.449 176.094 0.012 0.000 1.029 43 V CA -0.801 61.510 62.300 0.018 0.000 0.874 43 V CB 1.470 33.306 31.823 0.022 0.000 0.985 43 V HN 0.424 nan 8.190 nan 0.000 0.438 44 L N 6.525 127.758 121.223 0.016 0.000 2.333 44 L HA 0.705 5.045 4.340 0.001 0.000 0.280 44 L C -0.887 175.994 176.870 0.018 0.000 1.004 44 L CA 0.034 54.879 54.840 0.008 0.000 0.820 44 L CB 1.462 43.523 42.059 0.003 0.000 1.247 44 L HN 0.553 nan 8.230 nan 0.000 0.416 45 I N 5.504 126.077 120.570 0.005 0.000 2.354 45 I HA 0.742 4.912 4.170 0.001 0.000 0.286 45 I C -0.152 175.963 176.117 -0.003 0.000 1.007 45 I CA -0.096 61.219 61.300 0.025 0.000 1.167 45 I CB 1.622 39.595 38.000 -0.045 0.000 1.320 45 I HN 0.704 nan 8.210 nan 0.000 0.458 46 A N 5.923 128.761 122.820 0.031 0.000 2.374 46 A HA 0.741 5.061 4.320 0.001 0.000 0.305 46 A C -0.658 176.904 177.584 -0.037 0.000 1.053 46 A CA -0.640 51.380 52.037 -0.029 0.000 0.726 46 A CB 1.131 20.087 19.000 -0.072 0.000 1.229 46 A HN 0.643 nan 8.150 nan 0.000 0.431 47 Q N 0.564 120.345 119.800 -0.032 0.000 2.221 47 Q HA 0.515 4.855 4.340 0.001 0.000 0.242 47 Q C -1.138 174.776 176.000 -0.145 0.000 0.940 47 Q CA -0.365 55.434 55.803 -0.008 0.000 0.896 47 Q CB 1.136 29.913 28.738 0.066 0.000 1.226 47 Q HN 0.660 nan 8.270 nan 0.000 0.463 48 F N 0.717 120.719 119.950 0.087 0.000 2.418 48 F HA 0.225 4.752 4.527 0.001 0.000 0.341 48 F C 1.069 176.907 175.800 0.063 0.000 1.120 48 F CA 0.136 58.176 58.000 0.067 0.000 1.232 48 F CB 0.893 39.920 39.000 0.045 0.000 1.175 48 F HN 0.509 nan 8.300 nan 0.000 0.569 49 T N -2.302 112.400 114.554 0.248 0.000 2.696 49 T HA 0.250 4.601 4.350 0.001 0.000 0.291 49 T C 0.656 175.402 174.700 0.076 0.000 1.095 49 T CA -0.713 61.473 62.100 0.143 0.000 1.026 49 T CB 1.353 70.303 68.868 0.136 0.000 1.390 49 T HN 0.659 nan 8.240 nan 0.000 0.513 50 E N -0.378 119.819 120.200 -0.005 0.000 2.153 50 E HA -0.209 4.142 4.350 0.001 0.000 0.194 50 E C 1.297 177.683 176.600 -0.356 0.000 0.988 50 E CA 1.507 57.796 56.400 -0.185 0.000 0.811 50 E CB -0.176 29.363 29.700 -0.269 0.000 0.746 50 E HN 0.766 nan 8.360 nan 0.000 0.466 51 H N -1.486 117.583 119.070 -0.003 0.000 2.595 51 H HA 0.193 4.749 4.556 0.001 0.000 0.265 51 H C -0.293 175.049 175.328 0.022 0.000 0.953 51 H CA 0.774 56.779 56.048 -0.071 0.000 1.197 51 H CB 1.015 30.642 29.762 -0.224 0.000 1.438 51 H HN -0.106 nan 8.280 nan 0.000 0.531 52 T N -0.080 114.613 114.554 0.232 0.000 2.892 52 T HA 0.164 4.515 4.350 0.001 0.000 0.311 52 T C 0.522 175.429 174.700 0.344 0.000 1.033 52 T CA -0.432 61.874 62.100 0.344 0.000 0.991 52 T CB 1.289 70.370 68.868 0.354 0.000 0.981 52 T HN 0.284 nan 8.240 nan 0.000 0.457 53 S N 1.097 116.975 115.700 0.297 0.000 2.523 53 S HA 0.635 5.106 4.470 0.001 0.000 0.217 53 S C 0.598 175.353 174.600 0.257 0.000 0.996 53 S CA -0.286 58.055 58.200 0.234 0.000 0.921 53 S CB 0.477 63.729 63.200 0.088 0.000 0.829 53 S HN 0.831 nan 8.310 nan 0.000 0.495 54 A N 0.765 123.794 122.820 0.348 0.000 2.549 54 A HA 0.794 5.114 4.320 0.001 0.000 0.297 54 A C -1.356 176.381 177.584 0.255 0.000 1.061 54 A CA -0.737 51.504 52.037 0.341 0.000 0.690 54 A CB 1.108 20.220 19.000 0.187 0.000 1.287 54 A HN 0.375 nan 8.150 nan 0.000 0.402 55 I N 1.311 122.003 120.570 0.204 0.000 2.498 55 I HA 0.435 4.605 4.170 0.001 0.000 0.290 55 I C -0.196 175.918 176.117 -0.005 0.000 1.032 55 I CA -0.432 60.882 61.300 0.023 0.000 1.073 55 I CB 2.247 40.196 38.000 -0.086 0.000 1.251 55 I HN 0.671 nan 8.210 nan 0.000 0.426 56 K N 5.769 126.111 120.400 -0.096 0.000 2.244 56 K HA 0.693 5.014 4.320 0.001 0.000 0.260 56 K C -1.520 175.005 176.600 -0.124 0.000 0.951 56 K CA -0.548 55.678 56.287 -0.101 0.000 0.826 56 K CB 1.888 34.300 32.500 -0.146 0.000 1.108 56 K HN 0.388 nan 8.250 nan 0.000 0.433 57 V N 4.762 124.632 119.914 -0.073 0.000 2.398 57 V HA 0.457 4.577 4.120 0.001 0.000 0.286 57 V C -0.296 175.769 176.094 -0.049 0.000 1.026 57 V CA -0.798 61.463 62.300 -0.065 0.000 0.868 57 V CB 1.329 33.127 31.823 -0.042 0.000 0.982 57 V HN 0.740 nan 8.190 nan 0.000 0.443 58 R N 3.054 123.522 120.500 -0.054 0.000 2.476 58 R HA 0.701 5.042 4.340 0.001 0.000 0.305 58 R C -0.075 176.211 176.300 -0.023 0.000 0.965 58 R CA 0.395 56.476 56.100 -0.032 0.000 0.867 58 R CB 1.736 32.014 30.300 -0.036 0.000 1.176 58 R HN 1.142 nan 8.270 nan 0.000 0.447 59 G N 2.613 111.407 108.800 -0.010 0.000 2.440 59 G HA2 -0.146 3.815 3.960 0.001 0.000 0.684 59 G HA3 -0.146 3.815 3.960 0.001 0.000 0.684 59 G C -1.530 173.372 174.900 0.004 0.000 1.309 59 G CA -0.955 44.143 45.100 -0.004 0.000 0.931 59 G HN 0.548 nan 8.290 nan 0.000 0.612 60 K N 0.294 120.701 120.400 0.010 0.000 2.349 60 K HA 0.624 4.945 4.320 0.001 0.000 0.289 60 K C 0.288 176.907 176.600 0.032 0.000 1.064 60 K CA 0.436 56.736 56.287 0.022 0.000 0.947 60 K CB 0.346 32.860 32.500 0.023 0.000 1.007 60 K HN 1.499 nan 8.250 nan 0.000 0.478 61 A N 4.153 127.000 122.820 0.046 0.000 2.606 61 A HA 0.334 4.655 4.320 0.001 0.000 0.293 61 A C -2.182 175.472 177.584 0.117 0.000 1.082 61 A CA -0.725 51.354 52.037 0.069 0.000 0.685 61 A CB 0.814 19.836 19.000 0.037 0.000 1.284 61 A HN 0.701 nan 8.150 nan 0.000 0.408 62 Y N 1.183 121.481 120.300 -0.003 0.000 2.335 62 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 62 Y C -0.534 175.365 175.900 -0.001 0.000 0.987 62 Y CA -0.454 57.646 58.100 -0.000 0.000 1.140 62 Y CB 0.838 39.299 38.460 0.002 0.000 1.173 62 Y HN 0.527 nan 8.280 nan 0.000 0.486 63 I N 5.780 126.223 120.570 -0.211 0.000 2.509 63 I HA 0.385 4.555 4.170 0.001 0.000 0.293 63 I C -1.052 174.939 176.117 -0.211 0.000 1.020 63 I CA -0.866 60.353 61.300 -0.135 0.000 1.088 63 I CB 2.176 40.117 38.000 -0.099 0.000 1.267 63 I HN 0.487 nan 8.210 nan 0.000 0.430 64 Q N 3.961 123.697 119.800 -0.107 0.000 2.340 64 Q HA 0.613 4.954 4.340 0.001 0.000 0.268 64 Q C -0.615 175.304 176.000 -0.136 0.000 1.031 64 Q CA -0.771 54.966 55.803 -0.110 0.000 0.804 64 Q CB 2.872 31.592 28.738 -0.030 0.000 1.286 64 Q HN 0.786 nan 8.270 nan 0.000 0.448 65 T N -2.332 112.120 114.554 -0.170 0.000 2.831 65 T HA 0.397 4.747 4.350 0.001 0.000 0.287 65 T C 0.515 175.052 174.700 -0.272 0.000 1.070 65 T CA -0.879 61.067 62.100 -0.257 0.000 1.010 65 T CB 1.450 70.169 68.868 -0.249 0.000 1.264 65 T HN 0.624 nan 8.240 nan 0.000 0.532 66 R N -0.718 119.559 120.500 -0.372 0.000 2.241 66 R HA -0.058 4.283 4.340 0.001 0.000 0.224 66 R C 1.289 177.509 176.300 -0.133 0.000 1.101 66 R CA 1.154 57.090 56.100 -0.272 0.000 0.995 66 R CB -0.306 29.811 30.300 -0.305 0.000 0.870 66 R HN 0.631 nan 8.270 nan 0.000 0.463 67 H N -1.481 117.550 119.070 -0.066 0.000 2.539 67 H HA 0.326 4.883 4.556 0.001 0.000 0.269 67 H C 1.023 176.320 175.328 -0.052 0.000 0.980 67 H CA 0.785 56.803 56.048 -0.049 0.000 1.152 67 H CB 0.756 30.494 29.762 -0.040 0.000 1.407 67 H HN 0.418 nan 8.280 nan 0.000 0.564 68 G N -0.302 108.508 108.800 0.017 0.000 2.298 68 G HA2 -0.070 3.891 3.960 0.001 0.000 0.309 68 G HA3 -0.070 3.891 3.960 0.001 0.000 0.309 68 G C -1.402 173.454 174.900 -0.073 0.000 1.279 68 G CA -0.394 44.697 45.100 -0.015 0.000 1.042 68 G HN 0.104 nan 8.290 nan 0.000 0.480 69 V N 0.551 120.404 119.914 -0.101 0.000 2.612 69 V HA 0.827 4.948 4.120 0.001 0.000 0.301 69 V C 0.345 176.322 176.094 -0.195 0.000 1.046 69 V CA -0.176 61.989 62.300 -0.224 0.000 0.946 69 V CB 1.455 33.109 31.823 -0.281 0.000 1.003 69 V HN 0.940 nan 8.190 nan 0.000 0.459 70 I N 2.340 122.761 120.570 -0.248 0.000 2.913 70 I HA 0.535 4.705 4.170 0.001 0.000 0.302 70 I C -1.099 174.903 176.117 -0.192 0.000 1.246 70 I CA -0.268 60.936 61.300 -0.160 0.000 1.010 70 I CB 2.612 40.560 38.000 -0.086 0.000 1.259 70 I HN 0.669 nan 8.210 nan 0.000 0.434 71 E N 3.772 123.911 120.200 -0.103 0.000 2.224 71 E HA 0.411 4.761 4.350 0.001 0.000 0.265 71 E C -1.124 175.466 176.600 -0.016 0.000 0.878 71 E CA -0.769 55.599 56.400 -0.052 0.000 0.759 71 E CB 1.914 31.618 29.700 0.007 0.000 1.164 71 E HN 0.601 nan 8.360 nan 0.000 0.414 72 S N 2.313 118.010 115.700 -0.006 0.000 2.617 72 S HA 0.396 4.867 4.470 0.001 0.000 0.269 72 S C 0.046 174.654 174.600 0.013 0.000 1.292 72 S CA -0.781 57.420 58.200 0.001 0.000 1.010 72 S CB 1.443 64.641 63.200 -0.003 0.000 0.944 72 S HN 0.459 nan 8.310 nan 0.000 0.536 73 E N 0.000 120.206 120.200 0.010 0.000 2.725 73 E HA 0.000 4.350 4.350 0.001 0.000 0.291 73 E CA 0.000 56.408 56.400 0.013 0.000 0.976 73 E CB 0.000 29.708 29.700 0.013 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440