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 1gtn_1_T DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 174.733 174.700 0.055 0.000 0.000 5 T CA 0.000 62.127 62.100 0.045 0.000 0.000 5 T CB 0.000 68.886 68.868 0.030 0.000 0.000 6 N N 1.797 120.532 118.700 0.059 0.000 2.558 6 N HA 0.316 5.056 4.740 -0.000 0.000 0.281 6 N C -0.327 175.240 175.510 0.095 0.000 1.219 6 N CA -0.023 53.072 53.050 0.075 0.000 0.942 6 N CB 0.656 39.177 38.487 0.057 0.000 1.241 6 N HN 0.430 nan 8.380 nan 0.000 0.511 7 S N 0.007 115.778 115.700 0.118 0.000 2.614 7 S HA 0.107 4.577 4.470 -0.000 0.000 0.265 7 S C 0.196 174.912 174.600 0.193 0.000 1.303 7 S CA -0.462 57.825 58.200 0.146 0.000 1.000 7 S CB 1.298 64.605 63.200 0.179 0.000 0.935 7 S HN 0.293 nan 8.310 nan 0.000 0.551 8 D N 0.416 120.924 120.400 0.180 0.000 2.354 8 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 8 D C -0.412 176.020 176.300 0.220 0.000 1.250 8 D CA 0.425 54.498 54.000 0.122 0.000 0.911 8 D CB 0.342 41.182 40.800 0.067 0.000 1.163 8 D HN 0.368 nan 8.370 nan 0.000 0.456 9 F N -1.555 118.423 119.950 0.047 0.000 2.685 9 F HA 0.562 5.089 4.527 -0.000 0.000 0.315 9 F C -1.168 174.594 175.800 -0.064 0.000 1.126 9 F CA -1.230 56.740 58.000 -0.050 0.000 0.950 9 F CB 0.817 39.788 39.000 -0.049 0.000 1.360 9 F HN 0.090 nan 8.300 nan 0.000 0.469 10 V N -0.251 119.757 119.914 0.157 0.000 2.735 10 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 10 V C -1.293 174.903 176.094 0.171 0.000 1.061 10 V CA -1.055 61.268 62.300 0.037 0.000 0.913 10 V CB 1.224 33.010 31.823 -0.063 0.000 1.005 10 V HN 0.873 nan 8.190 nan 0.000 0.428 11 V N 5.274 125.260 119.914 0.120 0.000 2.398 11 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 11 V C -0.236 175.874 176.094 0.026 0.000 1.026 11 V CA -0.245 62.118 62.300 0.106 0.000 0.868 11 V CB 1.246 33.155 31.823 0.142 0.000 0.982 11 V HN 0.816 nan 8.190 nan 0.000 0.443 12 I N 4.738 125.327 120.570 0.031 0.000 2.447 12 I HA 0.482 4.651 4.170 -0.000 0.000 0.287 12 I C -0.238 175.914 176.117 0.057 0.000 1.023 12 I CA -0.423 60.892 61.300 0.024 0.000 1.083 12 I CB 1.761 39.758 38.000 -0.004 0.000 1.245 12 I HN 0.476 nan 8.210 nan 0.000 0.434 13 K N 5.392 125.857 120.400 0.108 0.000 2.307 13 K HA 0.742 5.062 4.320 -0.000 0.000 0.263 13 K C -0.458 176.195 176.600 0.087 0.000 0.973 13 K CA -0.571 55.783 56.287 0.111 0.000 0.846 13 K CB 1.528 34.130 32.500 0.170 0.000 1.100 13 K HN 0.742 nan 8.250 nan 0.000 0.438 14 A N 5.170 128.018 122.820 0.047 0.000 2.454 14 A HA 0.199 4.519 4.320 -0.000 0.000 0.260 14 A C 0.569 178.171 177.584 0.030 0.000 1.106 14 A CA -0.195 51.861 52.037 0.031 0.000 0.780 14 A CB -0.006 19.001 19.000 0.013 0.000 1.044 14 A HN 0.931 nan 8.150 nan 0.000 0.498 15 L N 1.548 122.791 121.223 0.032 0.000 2.607 15 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 15 L C 0.787 177.664 176.870 0.011 0.000 1.123 15 L CA 0.332 55.185 54.840 0.021 0.000 0.890 15 L CB -0.350 41.728 42.059 0.032 0.000 1.103 15 L HN 0.965 nan 8.230 nan 0.000 0.468 16 E N -2.152 118.053 120.200 0.009 0.000 2.416 16 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 16 E C -1.559 175.042 176.600 0.001 0.000 1.055 16 E CA -0.917 55.486 56.400 0.004 0.000 0.825 16 E CB 1.151 30.854 29.700 0.005 0.000 1.312 16 E HN -0.234 nan 8.360 nan 0.000 0.452 17 D N 0.158 120.557 120.400 -0.001 0.000 2.368 17 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 17 D C 0.828 177.124 176.300 -0.006 0.000 1.169 17 D CA 1.693 55.691 54.000 -0.004 0.000 0.906 17 D CB 0.903 41.701 40.800 -0.004 0.000 1.187 17 D HN 0.853 nan 8.370 nan 0.000 0.435 18 G N 0.062 108.856 108.800 -0.010 0.000 2.246 18 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.273 18 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.273 18 G C 0.195 175.084 174.900 -0.020 0.000 1.055 18 G CA 0.101 45.192 45.100 -0.015 0.000 0.851 18 G HN 0.397 nan 8.290 nan 0.000 0.500 19 V N 0.584 120.486 119.914 -0.020 0.000 2.686 19 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 19 V C 0.717 176.783 176.094 -0.047 0.000 1.055 19 V CA -0.475 61.809 62.300 -0.026 0.000 1.050 19 V CB 1.520 33.334 31.823 -0.016 0.000 0.984 19 V HN 0.447 nan 8.190 nan 0.000 0.482 20 N N 2.657 121.318 118.700 -0.064 0.000 2.446 20 N HA 0.398 5.138 4.740 -0.000 0.000 0.265 20 N C -1.172 174.262 175.510 -0.126 0.000 0.975 20 N CA -0.310 52.676 53.050 -0.107 0.000 0.928 20 N CB 2.122 40.536 38.487 -0.121 0.000 1.160 20 N HN 0.361 nan 8.380 nan 0.000 0.495 21 V N 4.943 124.774 119.914 -0.138 0.000 2.350 21 V HA 0.440 4.560 4.120 -0.000 0.000 0.276 21 V C 0.352 176.313 176.094 -0.222 0.000 1.028 21 V CA -0.445 61.769 62.300 -0.144 0.000 0.860 21 V CB 0.969 32.735 31.823 -0.095 0.000 0.990 21 V HN 0.489 nan 8.190 nan 0.000 0.453 22 I N 3.877 124.282 120.570 -0.275 0.000 2.404 22 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 22 I C 0.780 176.705 176.117 -0.320 0.000 0.992 22 I CA -0.428 60.614 61.300 -0.429 0.000 1.149 22 I CB 1.929 39.480 38.000 -0.748 0.000 1.315 22 I HN 0.677 nan 8.210 nan 0.000 0.446 23 G N 6.692 115.288 108.800 -0.340 0.000 2.347 23 G HA2 0.565 4.524 3.960 -0.000 0.000 0.314 23 G HA3 0.565 4.524 3.960 -0.000 0.000 0.314 23 G C -0.772 174.073 174.900 -0.091 0.000 1.126 23 G CA -0.343 44.624 45.100 -0.222 0.000 0.929 23 G HN 0.229 nan 8.290 nan 0.000 0.441 24 L N 2.073 123.365 121.223 0.115 0.000 2.375 24 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 24 L C 1.321 178.406 176.870 0.358 0.000 1.107 24 L CA -0.455 54.539 54.840 0.256 0.000 0.806 24 L CB 1.379 43.572 42.059 0.222 0.000 1.146 24 L HN 0.617 nan 8.230 nan 0.000 0.447 25 T N 0.409 115.173 114.554 0.349 0.000 2.901 25 T HA 0.266 4.616 4.350 -0.000 0.000 0.301 25 T C 0.357 175.149 174.700 0.154 0.000 1.012 25 T CA -0.747 61.508 62.100 0.258 0.000 1.135 25 T CB 0.379 69.363 68.868 0.192 0.000 0.936 25 T HN 0.526 nan 8.240 nan 0.000 0.539 26 R N 1.583 122.142 120.500 0.099 0.000 2.537 26 R HA 0.491 4.831 4.340 -0.000 0.000 0.280 26 R C 0.664 176.976 176.300 0.020 0.000 1.058 26 R CA 0.916 57.046 56.100 0.050 0.000 1.057 26 R CB -0.386 29.921 30.300 0.012 0.000 0.973 26 R HN 1.135 nan 8.270 nan 0.000 0.438 27 G N 1.216 110.027 108.800 0.019 0.000 2.346 27 G HA2 0.068 4.027 3.960 -0.000 0.000 0.294 27 G HA3 0.068 4.027 3.960 -0.000 0.000 0.294 27 G C -0.048 174.861 174.900 0.015 0.000 1.294 27 G CA -0.212 44.892 45.100 0.007 0.000 0.962 27 G HN 0.652 nan 8.290 nan 0.000 0.508 28 A N -0.969 121.857 122.820 0.010 0.000 2.019 28 A HA 0.252 4.572 4.320 -0.000 0.000 0.219 28 A C 1.013 178.609 177.584 0.020 0.000 1.164 28 A CA 2.397 54.441 52.037 0.012 0.000 0.644 28 A CB -0.272 18.733 19.000 0.007 0.000 0.805 28 A HN 0.656 nan 8.150 nan 0.000 0.449 29 D N -0.166 120.250 120.400 0.027 0.000 2.232 29 D HA 0.391 5.030 4.640 -0.000 0.000 0.242 29 D C -0.832 175.502 176.300 0.058 0.000 1.093 29 D CA 0.173 54.195 54.000 0.036 0.000 0.845 29 D CB 0.982 41.804 40.800 0.037 0.000 1.124 29 D HN -0.021 nan 8.370 nan 0.000 0.467 30 T N 4.783 119.371 114.554 0.058 0.000 3.281 30 T HA 0.306 4.656 4.350 -0.000 0.000 0.359 30 T C 0.409 175.167 174.700 0.096 0.000 1.459 30 T CA -0.655 61.498 62.100 0.089 0.000 1.114 30 T CB 0.033 68.949 68.868 0.079 0.000 1.162 30 T HN 0.343 nan 8.240 nan 0.000 0.665 31 R N 0.486 121.065 120.500 0.131 0.000 2.943 31 R HA 0.737 5.076 4.340 -0.000 0.000 0.246 31 R C -1.017 175.479 176.300 0.327 0.000 1.201 31 R CA -0.962 55.208 56.100 0.116 0.000 1.056 31 R CB 0.802 31.140 30.300 0.062 0.000 1.243 31 R HN 0.037 nan 8.270 nan 0.000 0.498 32 F N 1.371 121.362 119.950 0.069 0.000 2.384 32 F HA 0.230 4.757 4.527 -0.001 0.000 0.338 32 F C 1.135 177.000 175.800 0.108 0.000 1.103 32 F CA -0.882 57.147 58.000 0.048 0.000 1.157 32 F CB 1.087 40.084 39.000 -0.004 0.000 1.167 32 F HN 0.877 nan 8.300 nan 0.000 0.529 33 H N -0.991 118.225 119.070 0.244 0.000 3.241 33 H HA 0.272 4.828 4.556 -0.000 0.000 0.260 33 H C -0.671 174.777 175.328 0.198 0.000 1.084 33 H CA 0.054 56.213 56.048 0.185 0.000 1.203 33 H CB 0.351 30.209 29.762 0.161 0.000 1.524 33 H HN 0.548 nan 8.280 nan 0.000 0.521 34 H N 0.378 119.179 119.070 -0.449 0.000 3.123 34 H HA 0.533 5.089 4.556 -0.001 0.000 0.346 34 H C -1.663 173.495 175.328 -0.283 0.000 1.138 34 H CA -0.513 55.364 56.048 -0.286 0.000 1.273 34 H CB 1.756 31.347 29.762 -0.284 0.000 1.926 34 H HN 0.279 nan 8.280 nan 0.000 0.524 35 S N 3.195 118.347 115.700 -0.914 0.000 2.552 35 S HA 0.398 4.868 4.470 -0.000 0.000 0.314 35 S C -0.513 173.619 174.600 -0.779 0.000 1.099 35 S CA -1.037 56.733 58.200 -0.716 0.000 1.070 35 S CB 1.926 64.872 63.200 -0.424 0.000 0.998 35 S HN 0.632 nan 8.310 nan 0.000 0.474 36 E N 2.100 122.039 120.200 -0.434 0.000 2.174 36 E HA 0.357 4.707 4.350 -0.000 0.000 0.282 36 E C -1.052 175.480 176.600 -0.114 0.000 0.992 36 E CA -0.359 55.955 56.400 -0.143 0.000 0.803 36 E CB 0.671 30.390 29.700 0.031 0.000 1.090 36 E HN 0.524 nan 8.360 nan 0.000 0.396 37 K N 4.145 124.501 120.400 -0.074 0.000 2.240 37 K HA 0.409 4.729 4.320 -0.000 0.000 0.271 37 K C -0.703 175.880 176.600 -0.029 0.000 1.018 37 K CA -0.394 55.860 56.287 -0.056 0.000 0.874 37 K CB 0.988 33.457 32.500 -0.051 0.000 1.098 37 K HN 0.452 nan 8.250 nan 0.000 0.458 38 L N 2.941 124.147 121.223 -0.027 0.000 2.322 38 L HA 0.365 4.704 4.340 -0.000 0.000 0.281 38 L C -0.184 176.680 176.870 -0.011 0.000 1.014 38 L CA -1.030 53.801 54.840 -0.015 0.000 0.815 38 L CB 1.459 43.510 42.059 -0.013 0.000 1.247 38 L HN 0.553 nan 8.230 nan 0.000 0.421 39 D N 1.623 122.019 120.400 -0.007 0.000 2.387 39 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 39 D C -0.024 176.275 176.300 -0.002 0.000 1.141 39 D CA -0.483 53.514 54.000 -0.005 0.000 0.987 39 D CB 1.002 41.799 40.800 -0.005 0.000 1.116 39 D HN 0.289 nan 8.370 nan 0.000 0.491 40 K N -0.060 120.339 120.400 -0.002 0.000 2.453 40 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 40 K C 0.864 177.464 176.600 -0.000 0.000 1.045 40 K CA 0.787 57.074 56.287 -0.000 0.000 1.059 40 K CB -0.186 32.313 32.500 -0.002 0.000 0.901 40 K HN 0.589 nan 8.250 nan 0.000 0.475 41 G N 2.731 111.533 108.800 0.003 0.000 2.179 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 41 G C -0.194 174.710 174.900 0.005 0.000 0.977 41 G CA 0.272 45.373 45.100 0.002 0.000 0.641 41 G HN 0.698 nan 8.290 nan 0.000 0.533 42 E N -0.260 119.944 120.200 0.006 0.000 2.383 42 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 42 E C -0.119 176.488 176.600 0.012 0.000 1.050 42 E CA -0.252 56.151 56.400 0.004 0.000 0.896 42 E CB 1.673 31.373 29.700 0.000 0.000 0.982 42 E HN 0.106 nan 8.360 nan 0.000 0.424 43 V N 4.191 124.110 119.914 0.009 0.000 2.409 43 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 43 V C -0.716 175.379 176.094 0.002 0.000 1.020 43 V CA -0.722 61.587 62.300 0.016 0.000 0.848 43 V CB 1.394 33.229 31.823 0.021 0.000 0.990 43 V HN 0.420 nan 8.190 nan 0.000 0.430 44 L N 7.053 128.278 121.223 0.002 0.000 2.313 44 L HA 0.671 5.011 4.340 -0.000 0.000 0.283 44 L C -0.613 176.250 176.870 -0.012 0.000 1.013 44 L CA 0.080 54.912 54.840 -0.012 0.000 0.816 44 L CB 1.394 43.444 42.059 -0.015 0.000 1.236 44 L HN 0.555 nan 8.230 nan 0.000 0.419 45 I N 5.483 126.030 120.570 -0.038 0.000 2.354 45 I HA 0.682 4.852 4.170 -0.000 0.000 0.286 45 I C -0.179 175.900 176.117 -0.063 0.000 1.007 45 I CA -0.264 61.005 61.300 -0.052 0.000 1.167 45 I CB 1.477 39.380 38.000 -0.161 0.000 1.320 45 I HN 0.725 nan 8.210 nan 0.000 0.458 46 A N 6.004 128.816 122.820 -0.014 0.000 2.371 46 A HA 0.707 5.027 4.320 -0.000 0.000 0.311 46 A C -0.643 176.921 177.584 -0.033 0.000 1.068 46 A CA -0.607 51.402 52.037 -0.047 0.000 0.744 46 A CB 1.226 20.177 19.000 -0.081 0.000 1.239 46 A HN 0.677 nan 8.150 nan 0.000 0.435 47 Q N 0.400 120.185 119.800 -0.026 0.000 2.212 47 Q HA 0.521 4.861 4.340 -0.000 0.000 0.238 47 Q C -1.167 174.746 176.000 -0.146 0.000 0.955 47 Q CA -0.342 55.462 55.803 0.002 0.000 0.906 47 Q CB 1.046 29.838 28.738 0.089 0.000 1.215 47 Q HN 0.658 nan 8.270 nan 0.000 0.478 48 F N 0.656 120.661 119.950 0.092 0.000 2.410 48 F HA 0.305 4.832 4.527 -0.000 0.000 0.334 48 F C 0.945 176.790 175.800 0.075 0.000 1.134 48 F CA 0.181 58.227 58.000 0.076 0.000 1.227 48 F CB 1.142 40.173 39.000 0.052 0.000 1.194 48 F HN 0.545 nan 8.300 nan 0.000 0.571 49 T N -2.360 112.354 114.554 0.266 0.000 2.665 49 T HA 0.226 4.575 4.350 -0.000 0.000 0.303 49 T C 0.609 175.384 174.700 0.125 0.000 1.334 49 T CA -0.706 61.496 62.100 0.170 0.000 1.011 49 T CB 1.252 70.214 68.868 0.156 0.000 1.573 49 T HN 0.629 nan 8.240 nan 0.000 0.492 50 E N -0.199 120.052 120.200 0.085 0.000 2.085 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 50 E C 1.381 177.878 176.600 -0.171 0.000 0.994 50 E CA 1.874 58.245 56.400 -0.049 0.000 0.801 50 E CB -0.203 29.440 29.700 -0.096 0.000 0.743 50 E HN 0.739 nan 8.360 nan 0.000 0.453 51 H N -1.336 117.710 119.070 -0.040 0.000 2.520 51 H HA 0.191 4.747 4.556 -0.000 0.000 0.279 51 H C -0.120 175.146 175.328 -0.102 0.000 0.990 51 H CA 1.052 57.003 56.048 -0.161 0.000 1.288 51 H CB 0.794 30.337 29.762 -0.364 0.000 1.446 51 H HN -0.086 nan 8.280 nan 0.000 0.538 52 T N -0.085 114.587 114.554 0.195 0.000 2.791 52 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 52 T C 0.546 175.455 174.700 0.349 0.000 0.999 52 T CA -0.376 61.916 62.100 0.321 0.000 0.952 52 T CB 1.317 70.403 68.868 0.363 0.000 0.938 52 T HN 0.301 nan 8.240 nan 0.000 0.444 53 S N 1.088 116.982 115.700 0.323 0.000 2.603 53 S HA 0.655 5.124 4.470 -0.000 0.000 0.232 53 S C 0.366 175.175 174.600 0.347 0.000 1.016 53 S CA -0.263 58.116 58.200 0.298 0.000 0.976 53 S CB 0.403 63.675 63.200 0.119 0.000 0.921 53 S HN 0.901 nan 8.310 nan 0.000 0.516 54 A N 0.711 123.788 122.820 0.428 0.000 2.577 54 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 54 A C -1.461 176.269 177.584 0.244 0.000 1.060 54 A CA -0.684 51.580 52.037 0.377 0.000 0.697 54 A CB 0.928 20.054 19.000 0.211 0.000 1.281 54 A HN 0.391 nan 8.150 nan 0.000 0.402 55 I N 1.195 121.871 120.570 0.175 0.000 2.498 55 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 55 I C -0.200 175.917 176.117 -0.001 0.000 1.032 55 I CA -0.512 60.794 61.300 0.011 0.000 1.073 55 I CB 2.342 40.283 38.000 -0.099 0.000 1.251 55 I HN 0.692 nan 8.210 nan 0.000 0.426 56 K N 5.329 125.687 120.400 -0.069 0.000 2.292 56 K HA 0.699 5.018 4.320 -0.000 0.000 0.257 56 K C -1.532 175.008 176.600 -0.099 0.000 0.940 56 K CA -0.548 55.699 56.287 -0.066 0.000 0.811 56 K CB 1.775 34.233 32.500 -0.071 0.000 1.120 56 K HN 0.382 nan 8.250 nan 0.000 0.428 57 V N 4.953 124.832 119.914 -0.058 0.000 2.357 57 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 57 V C -0.185 175.885 176.094 -0.040 0.000 1.018 57 V CA -0.834 61.431 62.300 -0.058 0.000 0.841 57 V CB 1.187 32.986 31.823 -0.039 0.000 0.991 57 V HN 0.732 nan 8.190 nan 0.000 0.437 58 R N 3.144 123.614 120.500 -0.050 0.000 2.393 58 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 58 R C 0.439 176.726 176.300 -0.021 0.000 0.968 58 R CA 0.185 56.268 56.100 -0.028 0.000 0.867 58 R CB 1.850 32.131 30.300 -0.030 0.000 1.124 58 R HN 1.120 nan 8.270 nan 0.000 0.450 59 G N 2.097 110.893 108.800 -0.007 0.000 2.663 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 59 G C -0.961 173.942 174.900 0.005 0.000 1.288 59 G CA -0.880 44.219 45.100 -0.002 0.000 0.836 59 G HN 0.544 nan 8.290 nan 0.000 0.584 60 K N 0.363 120.770 120.400 0.011 0.000 2.382 60 K HA 0.561 4.880 4.320 -0.000 0.000 0.286 60 K C 0.484 177.103 176.600 0.032 0.000 1.062 60 K CA 0.704 57.004 56.287 0.022 0.000 1.000 60 K CB -0.200 32.312 32.500 0.020 0.000 0.954 60 K HN 1.504 nan 8.250 nan 0.000 0.470 61 A N 4.073 126.920 122.820 0.045 0.000 2.594 61 A HA 0.394 4.714 4.320 -0.000 0.000 0.291 61 A C -2.169 175.487 177.584 0.120 0.000 1.105 61 A CA -0.747 51.332 52.037 0.069 0.000 0.694 61 A CB 0.831 19.853 19.000 0.037 0.000 1.291 61 A HN 0.676 nan 8.150 nan 0.000 0.410 62 Y N 0.759 121.059 120.300 0.001 0.000 2.335 62 Y HA 0.743 5.293 4.550 -0.000 0.000 0.338 62 Y C -0.992 174.913 175.900 0.008 0.000 0.977 62 Y CA -0.787 57.316 58.100 0.005 0.000 1.114 62 Y CB 1.018 39.481 38.460 0.006 0.000 1.182 62 Y HN 0.520 nan 8.280 nan 0.000 0.463 63 I N 6.369 126.675 120.570 -0.441 0.000 2.466 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 63 I C -1.023 174.826 176.117 -0.447 0.000 1.026 63 I CA -0.656 60.453 61.300 -0.318 0.000 1.078 63 I CB 1.980 39.885 38.000 -0.157 0.000 1.249 63 I HN 0.549 nan 8.210 nan 0.000 0.429 64 Q N 4.551 124.174 119.800 -0.295 0.000 2.312 64 Q HA 0.672 5.012 4.340 -0.000 0.000 0.263 64 Q C -0.432 175.484 176.000 -0.140 0.000 0.995 64 Q CA -0.744 54.936 55.803 -0.205 0.000 0.853 64 Q CB 2.640 31.316 28.738 -0.104 0.000 1.300 64 Q HN 0.753 nan 8.270 nan 0.000 0.448 65 T N -2.480 111.983 114.554 -0.152 0.000 2.812 65 T HA 0.327 4.677 4.350 -0.000 0.000 0.294 65 T C 0.538 175.094 174.700 -0.240 0.000 1.159 65 T CA -0.934 61.044 62.100 -0.204 0.000 1.008 65 T CB 1.471 70.248 68.868 -0.151 0.000 1.289 65 T HN 0.706 nan 8.240 nan 0.000 0.514 66 R N -0.365 119.919 120.500 -0.360 0.000 2.211 66 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 66 R C 1.066 177.188 176.300 -0.296 0.000 1.144 66 R CA 1.667 57.548 56.100 -0.364 0.000 0.992 66 R CB -0.407 29.620 30.300 -0.454 0.000 0.869 66 R HN 0.704 nan 8.270 nan 0.000 0.462 67 H N -1.366 117.666 119.070 -0.063 0.000 2.551 67 H HA 0.334 4.890 4.556 -0.000 0.000 0.271 67 H C 0.925 176.228 175.328 -0.043 0.000 0.984 67 H CA 0.812 56.833 56.048 -0.045 0.000 1.164 67 H CB 0.937 30.678 29.762 -0.036 0.000 1.437 67 H HN 0.483 nan 8.280 nan 0.000 0.550 68 G N 0.077 108.886 108.800 0.015 0.000 2.302 68 G HA2 0.110 4.070 3.960 -0.000 0.000 0.264 68 G HA3 0.110 4.070 3.960 -0.000 0.000 0.264 68 G C -1.235 173.630 174.900 -0.058 0.000 1.335 68 G CA -0.342 44.755 45.100 -0.005 0.000 0.982 68 G HN 0.357 nan 8.290 nan 0.000 0.473 69 V N -1.597 118.280 119.914 -0.063 0.000 2.769 69 V HA 0.961 5.081 4.120 -0.000 0.000 0.312 69 V C -0.234 175.797 176.094 -0.105 0.000 1.061 69 V CA -0.787 61.422 62.300 -0.150 0.000 0.931 69 V CB 1.567 33.316 31.823 -0.124 0.000 1.010 69 V HN 1.685 nan 8.190 nan 0.000 0.433 70 I N 1.313 121.787 120.570 -0.160 0.000 2.908 70 I HA 0.568 4.738 4.170 -0.000 0.000 0.300 70 I C -1.011 175.062 176.117 -0.073 0.000 1.385 70 I CA -0.250 61.007 61.300 -0.071 0.000 1.004 70 I CB 2.496 40.470 38.000 -0.043 0.000 1.309 70 I HN 0.900 nan 8.210 nan 0.000 0.449 71 E N 3.478 123.682 120.200 0.006 0.000 2.199 71 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 71 E C -1.024 175.592 176.600 0.026 0.000 0.899 71 E CA -0.717 55.709 56.400 0.043 0.000 0.772 71 E CB 1.968 31.727 29.700 0.099 0.000 1.155 71 E HN 0.587 nan 8.360 nan 0.000 0.408 72 S N 2.432 118.146 115.700 0.023 0.000 2.610 72 S HA 0.431 4.901 4.470 -0.000 0.000 0.273 72 S C -0.182 174.432 174.600 0.023 0.000 1.274 72 S CA -0.801 57.410 58.200 0.017 0.000 1.023 72 S CB 1.424 64.628 63.200 0.007 0.000 0.962 72 S HN 0.443 nan 8.310 nan 0.000 0.523 73 E N -0.094 120.117 120.200 0.018 0.000 2.317 73 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 73 E C -0.237 176.371 176.600 0.013 0.000 0.885 73 E CA -1.205 55.206 56.400 0.018 0.000 0.760 73 E CB 2.251 31.962 29.700 0.018 0.000 1.227 73 E HN 0.809 nan 8.360 nan 0.000 0.434 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925