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 1gtf_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 0.000 7 S C 0.000 174.725 174.600 0.209 0.000 0.000 7 S CA 0.000 58.295 58.200 0.159 0.000 0.000 7 S CB 0.000 63.313 63.200 0.188 0.000 0.000 8 D N 0.880 121.418 120.400 0.230 0.000 2.361 8 D HA 0.523 5.165 4.640 0.002 0.000 0.239 8 D C -0.408 176.017 176.300 0.208 0.000 1.200 8 D CA 0.653 54.761 54.000 0.180 0.000 0.915 8 D CB 0.419 41.329 40.800 0.184 0.000 1.170 8 D HN 0.367 nan 8.370 nan 0.000 0.444 9 F N -1.823 118.117 119.950 -0.017 0.000 2.629 9 F HA 0.633 5.161 4.527 0.002 0.000 0.316 9 F C -1.221 174.494 175.800 -0.141 0.000 1.081 9 F CA -1.085 56.836 58.000 -0.131 0.000 0.954 9 F CB 0.816 39.765 39.000 -0.085 0.000 1.337 9 F HN 0.002 nan 8.300 nan 0.000 0.474 10 V N 2.045 121.930 119.914 -0.049 0.000 2.628 10 V HA 0.620 4.741 4.120 0.002 0.000 0.306 10 V C -0.654 175.499 176.094 0.099 0.000 1.045 10 V CA -0.937 61.310 62.300 -0.089 0.000 0.905 10 V CB 1.859 33.591 31.823 -0.151 0.000 0.997 10 V HN 0.760 nan 8.190 nan 0.000 0.436 11 V N 5.512 125.472 119.914 0.076 0.000 2.398 11 V HA 0.545 4.667 4.120 0.002 0.000 0.286 11 V C -0.414 175.713 176.094 0.056 0.000 1.026 11 V CA -0.349 62.019 62.300 0.112 0.000 0.868 11 V CB 1.448 33.361 31.823 0.150 0.000 0.982 11 V HN 0.666 nan 8.190 nan 0.000 0.443 12 I N 4.733 125.334 120.570 0.051 0.000 2.447 12 I HA 0.481 4.652 4.170 0.002 0.000 0.287 12 I C -0.232 175.922 176.117 0.061 0.000 1.023 12 I CA -0.333 60.993 61.300 0.043 0.000 1.083 12 I CB 1.742 39.748 38.000 0.011 0.000 1.245 12 I HN 0.493 nan 8.210 nan 0.000 0.434 13 K N 5.457 125.916 120.400 0.098 0.000 2.307 13 K HA 0.787 5.108 4.320 0.002 0.000 0.263 13 K C -0.570 176.070 176.600 0.066 0.000 0.973 13 K CA -0.583 55.751 56.287 0.079 0.000 0.846 13 K CB 1.519 34.075 32.500 0.093 0.000 1.100 13 K HN 0.733 nan 8.250 nan 0.000 0.438 14 A N 4.972 127.812 122.820 0.034 0.000 2.450 14 A HA 0.237 4.558 4.320 0.002 0.000 0.255 14 A C 0.510 178.107 177.584 0.022 0.000 1.096 14 A CA -0.266 51.785 52.037 0.023 0.000 0.778 14 A CB 0.044 19.049 19.000 0.008 0.000 1.031 14 A HN 0.921 nan 8.150 nan 0.000 0.494 15 L N 1.311 122.549 121.223 0.025 0.000 2.693 15 L HA 0.243 4.584 4.340 0.002 0.000 0.235 15 L C 0.708 177.583 176.870 0.009 0.000 1.127 15 L CA 0.238 55.089 54.840 0.018 0.000 0.914 15 L CB -0.329 41.751 42.059 0.034 0.000 1.193 15 L HN 0.965 nan 8.230 nan 0.000 0.502 16 E N -2.023 118.181 120.200 0.007 0.000 2.445 16 E HA 0.266 4.617 4.350 0.002 0.000 0.279 16 E C -1.517 175.082 176.600 -0.002 0.000 1.018 16 E CA -0.967 55.434 56.400 0.002 0.000 0.816 16 E CB 1.165 30.866 29.700 0.003 0.000 1.356 16 E HN -0.224 nan 8.360 nan 0.000 0.462 17 D N -0.026 120.372 120.400 -0.004 0.000 2.382 17 D HA 0.327 4.968 4.640 0.002 0.000 0.240 17 D C 0.959 177.253 176.300 -0.010 0.000 1.146 17 D CA 1.818 55.815 54.000 -0.007 0.000 0.897 17 D CB 1.045 41.842 40.800 -0.007 0.000 1.197 17 D HN 0.861 nan 8.370 nan 0.000 0.432 18 G N 0.324 109.115 108.800 -0.014 0.000 2.136 18 G HA2 -0.240 3.721 3.960 0.002 0.000 0.242 18 G HA3 -0.240 3.721 3.960 0.002 0.000 0.242 18 G C 0.301 175.185 174.900 -0.026 0.000 0.989 18 G CA 0.047 45.135 45.100 -0.020 0.000 0.682 18 G HN 0.476 nan 8.290 nan 0.000 0.522 19 V N 0.453 120.352 119.914 -0.024 0.000 2.655 19 V HA 0.239 4.360 4.120 0.002 0.000 0.300 19 V C 0.719 176.783 176.094 -0.050 0.000 1.044 19 V CA 0.392 62.674 62.300 -0.030 0.000 1.095 19 V CB 0.938 32.751 31.823 -0.018 0.000 0.952 19 V HN 0.482 nan 8.190 nan 0.000 0.485 20 N N 2.965 121.623 118.700 -0.070 0.000 2.392 20 N HA 0.540 5.281 4.740 0.002 0.000 0.283 20 N C -1.129 174.307 175.510 -0.123 0.000 1.003 20 N CA -0.561 52.423 53.050 -0.110 0.000 0.892 20 N CB 2.100 40.507 38.487 -0.135 0.000 1.193 20 N HN 0.426 nan 8.380 nan 0.000 0.487 21 V N 3.804 123.643 119.914 -0.125 0.000 2.347 21 V HA 0.407 4.528 4.120 0.002 0.000 0.280 21 V C -0.135 175.851 176.094 -0.180 0.000 1.021 21 V CA -0.550 61.677 62.300 -0.121 0.000 0.847 21 V CB 0.554 32.335 31.823 -0.069 0.000 0.990 21 V HN 0.592 nan 8.190 nan 0.000 0.444 22 I N 4.068 124.488 120.570 -0.250 0.000 2.378 22 I HA 0.584 4.755 4.170 0.002 0.000 0.291 22 I C 0.839 176.785 176.117 -0.285 0.000 0.992 22 I CA -0.339 60.724 61.300 -0.395 0.000 1.154 22 I CB 1.818 39.372 38.000 -0.744 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.448 23 G N 6.647 115.268 108.800 -0.298 0.000 2.332 23 G HA2 0.624 4.585 3.960 0.002 0.000 0.310 23 G HA3 0.624 4.585 3.960 0.002 0.000 0.310 23 G C -0.883 173.907 174.900 -0.183 0.000 1.123 23 G CA -0.353 44.600 45.100 -0.244 0.000 0.873 23 G HN 0.291 nan 8.290 nan 0.000 0.460 24 L N 1.677 122.977 121.223 0.129 0.000 2.322 24 L HA 0.427 4.768 4.340 0.002 0.000 0.279 24 L C 1.156 178.239 176.870 0.354 0.000 1.036 24 L CA -0.578 54.431 54.840 0.283 0.000 0.807 24 L CB 1.844 44.070 42.059 0.278 0.000 1.226 24 L HN 0.658 nan 8.230 nan 0.000 0.433 25 T N -0.132 114.639 114.554 0.362 0.000 2.916 25 T HA 0.242 4.593 4.350 0.002 0.000 0.303 25 T C 0.279 175.085 174.700 0.176 0.000 1.025 25 T CA -0.640 61.642 62.100 0.302 0.000 1.142 25 T CB 0.441 69.440 68.868 0.218 0.000 0.947 25 T HN 0.572 nan 8.240 nan 0.000 0.544 26 R N 1.693 122.270 120.500 0.129 0.000 2.543 26 R HA 0.523 4.864 4.340 0.002 0.000 0.277 26 R C 0.762 177.080 176.300 0.031 0.000 1.074 26 R CA 0.892 57.029 56.100 0.061 0.000 1.076 26 R CB -0.261 30.050 30.300 0.019 0.000 0.993 26 R HN 1.184 nan 8.270 nan 0.000 0.459 27 G N 1.225 110.036 108.800 0.018 0.000 2.318 27 G HA2 -0.041 3.920 3.960 0.002 0.000 0.367 27 G HA3 -0.041 3.920 3.960 0.002 0.000 0.367 27 G C 0.088 174.995 174.900 0.012 0.000 1.260 27 G CA -0.169 44.935 45.100 0.007 0.000 1.055 27 G HN 0.700 nan 8.290 nan 0.000 0.484 28 A N -0.666 122.159 122.820 0.008 0.000 2.015 28 A HA 0.328 4.649 4.320 0.002 0.000 0.219 28 A C 1.005 178.596 177.584 0.012 0.000 1.163 28 A CA 2.473 54.514 52.037 0.007 0.000 0.646 28 A CB -0.413 18.590 19.000 0.004 0.000 0.806 28 A HN 0.742 nan 8.150 nan 0.000 0.448 29 D N -1.209 119.203 120.400 0.019 0.000 2.181 29 D HA 0.524 5.165 4.640 0.002 0.000 0.248 29 D C -0.834 175.486 176.300 0.034 0.000 1.020 29 D CA 0.239 54.251 54.000 0.021 0.000 0.891 29 D CB 1.228 42.042 40.800 0.023 0.000 1.187 29 D HN 0.005 nan 8.370 nan 0.000 0.443 30 T N 3.052 117.620 114.554 0.023 0.000 2.833 30 T HA 0.559 4.910 4.350 0.002 0.000 0.297 30 T C -0.538 174.163 174.700 0.002 0.000 1.015 30 T CA -0.813 61.309 62.100 0.035 0.000 0.963 30 T CB 0.624 69.508 68.868 0.027 0.000 0.955 30 T HN 0.437 nan 8.240 nan 0.000 0.449 31 R N 1.166 121.694 120.500 0.046 0.000 2.764 31 R HA 0.675 5.016 4.340 0.002 0.000 0.270 31 R C -1.523 174.864 176.300 0.144 0.000 1.014 31 R CA -1.023 55.063 56.100 -0.022 0.000 0.904 31 R CB 0.805 31.105 30.300 0.001 0.000 1.236 31 R HN 0.184 nan 8.270 nan 0.000 0.466 32 F N 2.174 122.149 119.950 0.041 0.000 2.456 32 F HA 0.201 4.728 4.527 0.000 0.000 0.358 32 F C 1.373 177.199 175.800 0.042 0.000 1.095 32 F CA -0.498 57.501 58.000 -0.002 0.000 1.216 32 F CB 0.713 39.694 39.000 -0.032 0.000 1.125 32 F HN 0.812 nan 8.300 nan 0.000 0.549 33 H N -0.900 118.332 119.070 0.270 0.000 2.874 33 H HA 0.275 4.833 4.556 0.003 0.000 0.264 33 H C -0.392 175.065 175.328 0.215 0.000 1.007 33 H CA 0.126 56.292 56.048 0.197 0.000 1.207 33 H CB 0.167 30.027 29.762 0.164 0.000 1.487 33 H HN 0.573 nan 8.280 nan 0.000 0.505 34 H N -0.357 118.568 119.070 -0.241 0.000 3.123 34 H HA 0.474 5.032 4.556 0.003 0.000 0.346 34 H C -1.703 173.513 175.328 -0.186 0.000 1.138 34 H CA -0.680 55.303 56.048 -0.109 0.000 1.273 34 H CB 1.938 31.688 29.762 -0.020 0.000 1.926 34 H HN 0.161 nan 8.280 nan 0.000 0.524 35 S N 3.429 118.675 115.700 -0.758 0.000 2.640 35 S HA 0.308 4.779 4.470 0.002 0.000 0.320 35 S C -0.989 173.206 174.600 -0.675 0.000 1.097 35 S CA -0.702 57.163 58.200 -0.557 0.000 1.092 35 S CB 0.784 63.774 63.200 -0.351 0.000 0.988 35 S HN 0.619 nan 8.310 nan 0.000 0.470 36 E N 3.572 123.551 120.200 -0.368 0.000 2.152 36 E HA 0.227 4.579 4.350 0.002 0.000 0.285 36 E C -0.405 176.135 176.600 -0.100 0.000 1.043 36 E CA -0.178 56.151 56.400 -0.118 0.000 0.839 36 E CB 0.622 30.369 29.700 0.079 0.000 1.069 36 E HN 0.534 nan 8.360 nan 0.000 0.399 37 K N 5.325 125.677 120.400 -0.081 0.000 2.258 37 K HA 0.260 4.581 4.320 0.002 0.000 0.284 37 K C -0.816 175.766 176.600 -0.030 0.000 1.051 37 K CA -0.397 55.855 56.287 -0.059 0.000 0.923 37 K CB 0.400 32.867 32.500 -0.054 0.000 1.046 37 K HN 0.566 nan 8.250 nan 0.000 0.474 38 L N 3.731 124.938 121.223 -0.027 0.000 2.329 38 L HA 0.346 4.687 4.340 0.002 0.000 0.279 38 L C -0.051 176.811 176.870 -0.012 0.000 1.014 38 L CA -1.003 53.828 54.840 -0.014 0.000 0.814 38 L CB 1.650 43.703 42.059 -0.010 0.000 1.257 38 L HN 0.628 nan 8.230 nan 0.000 0.424 39 D N 1.485 121.880 120.400 -0.008 0.000 2.387 39 D HA 0.162 4.803 4.640 0.002 0.000 0.255 39 D C -0.173 176.125 176.300 -0.005 0.000 1.081 39 D CA -0.564 53.432 54.000 -0.007 0.000 0.994 39 D CB 1.389 42.185 40.800 -0.007 0.000 1.127 39 D HN 0.282 nan 8.370 nan 0.000 0.513 40 K N -0.092 120.306 120.400 -0.005 0.000 2.491 40 K HA 0.159 4.481 4.320 0.002 0.000 0.279 40 K C 0.890 177.487 176.600 -0.005 0.000 1.026 40 K CA 0.969 57.254 56.287 -0.004 0.000 1.070 40 K CB -0.063 32.434 32.500 -0.005 0.000 0.887 40 K HN 0.607 nan 8.250 nan 0.000 0.481 41 G N 2.899 111.696 108.800 -0.005 0.000 2.241 41 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 41 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 41 G C -0.236 174.662 174.900 -0.004 0.000 0.998 41 G CA 0.156 45.251 45.100 -0.008 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.519 42 E N 0.074 120.274 120.200 -0.001 0.000 2.383 42 E HA 0.460 4.811 4.350 0.002 0.000 0.264 42 E C -0.143 176.461 176.600 0.008 0.000 1.050 42 E CA -0.075 56.325 56.400 0.001 0.000 0.896 42 E CB 1.829 31.529 29.700 0.000 0.000 0.982 42 E HN 0.155 nan 8.360 nan 0.000 0.424 43 V N 3.562 123.480 119.914 0.008 0.000 2.604 43 V HA 0.335 4.456 4.120 0.002 0.000 0.305 43 V C -0.761 175.340 176.094 0.011 0.000 1.043 43 V CA -0.841 61.469 62.300 0.017 0.000 0.888 43 V CB 1.634 33.470 31.823 0.021 0.000 0.995 43 V HN 0.419 nan 8.190 nan 0.000 0.429 44 L N 6.052 127.285 121.223 0.016 0.000 2.356 44 L HA 0.727 5.068 4.340 0.002 0.000 0.277 44 L C -0.985 175.896 176.870 0.018 0.000 0.996 44 L CA 0.023 54.868 54.840 0.008 0.000 0.822 44 L CB 1.573 43.635 42.059 0.005 0.000 1.256 44 L HN 0.570 nan 8.230 nan 0.000 0.413 45 I N 5.404 125.976 120.570 0.003 0.000 2.382 45 I HA 0.734 4.906 4.170 0.002 0.000 0.285 45 I C -0.237 175.874 176.117 -0.010 0.000 1.007 45 I CA -0.123 61.188 61.300 0.018 0.000 1.142 45 I CB 1.678 39.641 38.000 -0.062 0.000 1.289 45 I HN 0.715 nan 8.210 nan 0.000 0.453 46 A N 6.006 128.839 122.820 0.022 0.000 2.356 46 A HA 0.730 5.051 4.320 0.002 0.000 0.310 46 A C -0.617 176.937 177.584 -0.050 0.000 1.075 46 A CA -0.624 51.393 52.037 -0.033 0.000 0.746 46 A CB 1.069 20.030 19.000 -0.065 0.000 1.221 46 A HN 0.652 nan 8.150 nan 0.000 0.443 47 Q N 0.591 120.366 119.800 -0.041 0.000 2.260 47 Q HA 0.481 4.822 4.340 0.002 0.000 0.238 47 Q C -1.138 174.765 176.000 -0.161 0.000 0.948 47 Q CA -0.368 55.413 55.803 -0.035 0.000 0.895 47 Q CB 1.033 29.805 28.738 0.056 0.000 1.218 47 Q HN 0.652 nan 8.270 nan 0.000 0.470 48 F N 0.933 120.940 119.950 0.095 0.000 2.471 48 F HA 0.208 4.736 4.527 0.001 0.000 0.353 48 F C 1.021 176.865 175.800 0.072 0.000 1.113 48 F CA 0.103 58.149 58.000 0.077 0.000 1.262 48 F CB 0.800 39.833 39.000 0.054 0.000 1.146 48 F HN 0.489 nan 8.300 nan 0.000 0.578 49 T N -1.973 112.744 114.554 0.272 0.000 2.754 49 T HA 0.257 4.608 4.350 0.002 0.000 0.296 49 T C 0.696 175.459 174.700 0.104 0.000 1.205 49 T CA -0.744 61.454 62.100 0.163 0.000 1.009 49 T CB 1.371 70.331 68.868 0.154 0.000 1.368 49 T HN 0.640 nan 8.240 nan 0.000 0.509 50 E N -0.314 119.908 120.200 0.037 0.000 2.171 50 E HA -0.249 4.102 4.350 0.002 0.000 0.197 50 E C 1.212 177.644 176.600 -0.280 0.000 0.997 50 E CA 1.719 58.042 56.400 -0.128 0.000 0.810 50 E CB -0.182 29.404 29.700 -0.189 0.000 0.738 50 E HN 0.759 nan 8.360 nan 0.000 0.467 51 H N -1.624 117.452 119.070 0.009 0.000 2.595 51 H HA 0.213 4.770 4.556 0.002 0.000 0.265 51 H C -0.332 175.024 175.328 0.046 0.000 0.953 51 H CA 0.755 56.772 56.048 -0.052 0.000 1.197 51 H CB 1.046 30.687 29.762 -0.200 0.000 1.438 51 H HN -0.114 nan 8.280 nan 0.000 0.531 52 T N -0.030 114.671 114.554 0.245 0.000 2.892 52 T HA 0.185 4.536 4.350 0.002 0.000 0.311 52 T C 0.463 175.378 174.700 0.358 0.000 1.033 52 T CA -0.450 61.870 62.100 0.366 0.000 0.991 52 T CB 1.231 70.335 68.868 0.393 0.000 0.981 52 T HN 0.288 nan 8.240 nan 0.000 0.457 53 S N 1.086 116.958 115.700 0.286 0.000 2.559 53 S HA 0.661 5.132 4.470 0.002 0.000 0.226 53 S C 0.522 175.211 174.600 0.147 0.000 1.000 53 S CA -0.313 57.987 58.200 0.168 0.000 0.948 53 S CB 0.482 63.709 63.200 0.045 0.000 0.870 53 S HN 0.852 nan 8.310 nan 0.000 0.497 54 A N 0.746 123.764 122.820 0.330 0.000 2.589 54 A HA 0.774 5.095 4.320 0.002 0.000 0.296 54 A C -1.479 176.297 177.584 0.320 0.000 1.062 54 A CA -0.741 51.496 52.037 0.334 0.000 0.686 54 A CB 1.000 20.104 19.000 0.174 0.000 1.282 54 A HN 0.364 nan 8.150 nan 0.000 0.404 55 I N 1.235 121.972 120.570 0.278 0.000 2.533 55 I HA 0.455 4.626 4.170 0.002 0.000 0.290 55 I C -0.217 175.929 176.117 0.049 0.000 1.056 55 I CA -0.480 60.880 61.300 0.099 0.000 1.057 55 I CB 2.324 40.325 38.000 0.001 0.000 1.240 55 I HN 0.693 nan 8.210 nan 0.000 0.423 56 K N 5.622 126.000 120.400 -0.037 0.000 2.221 56 K HA 0.725 5.046 4.320 0.002 0.000 0.258 56 K C -1.604 174.938 176.600 -0.097 0.000 0.944 56 K CA -0.533 55.721 56.287 -0.054 0.000 0.823 56 K CB 1.942 34.395 32.500 -0.079 0.000 1.113 56 K HN 0.406 nan 8.250 nan 0.000 0.431 57 V N 4.569 124.449 119.914 -0.057 0.000 2.384 57 V HA 0.448 4.569 4.120 0.002 0.000 0.287 57 V C -0.420 175.644 176.094 -0.050 0.000 1.020 57 V CA -0.831 61.433 62.300 -0.060 0.000 0.850 57 V CB 1.343 33.144 31.823 -0.037 0.000 0.987 57 V HN 0.762 nan 8.190 nan 0.000 0.436 58 R N 2.971 123.434 120.500 -0.062 0.000 2.494 58 R HA 0.742 5.083 4.340 0.002 0.000 0.305 58 R C 0.099 176.380 176.300 -0.032 0.000 0.959 58 R CA 0.603 56.677 56.100 -0.043 0.000 0.864 58 R CB 1.730 31.998 30.300 -0.054 0.000 1.159 58 R HN 1.177 nan 8.270 nan 0.000 0.446 59 G N 2.407 111.197 108.800 -0.016 0.000 2.525 59 G HA2 -0.176 3.786 3.960 0.002 0.000 0.685 59 G HA3 -0.176 3.786 3.960 0.002 0.000 0.685 59 G C -1.432 173.467 174.900 -0.000 0.000 1.290 59 G CA -0.832 44.263 45.100 -0.009 0.000 0.915 59 G HN 0.595 nan 8.290 nan 0.000 0.548 60 K N 0.283 120.687 120.400 0.007 0.000 2.349 60 K HA 0.621 4.943 4.320 0.002 0.000 0.289 60 K C 0.287 176.905 176.600 0.030 0.000 1.064 60 K CA 0.422 56.720 56.287 0.019 0.000 0.947 60 K CB 0.219 32.731 32.500 0.020 0.000 1.007 60 K HN 1.554 nan 8.250 nan 0.000 0.478 61 A N 4.155 127.001 122.820 0.044 0.000 2.606 61 A HA 0.362 4.683 4.320 0.002 0.000 0.293 61 A C -2.209 175.447 177.584 0.119 0.000 1.082 61 A CA -0.722 51.356 52.037 0.068 0.000 0.685 61 A CB 0.861 19.883 19.000 0.036 0.000 1.284 61 A HN 0.706 nan 8.150 nan 0.000 0.408 62 Y N 1.024 121.322 120.300 -0.003 0.000 2.331 62 Y HA 0.725 5.276 4.550 0.002 0.000 0.338 62 Y C -0.679 175.221 175.900 -0.001 0.000 0.992 62 Y CA -0.572 57.527 58.100 -0.000 0.000 1.121 62 Y CB 1.039 39.500 38.460 0.001 0.000 1.184 62 Y HN 0.543 nan 8.280 nan 0.000 0.469 63 I N 5.919 126.349 120.570 -0.234 0.000 2.465 63 I HA 0.369 4.540 4.170 0.002 0.000 0.291 63 I C -1.036 174.943 176.117 -0.229 0.000 1.014 63 I CA -0.750 60.463 61.300 -0.146 0.000 1.093 63 I CB 2.033 39.968 38.000 -0.107 0.000 1.267 63 I HN 0.508 nan 8.210 nan 0.000 0.431 64 Q N 4.398 124.132 119.800 -0.109 0.000 2.340 64 Q HA 0.608 4.950 4.340 0.002 0.000 0.268 64 Q C -0.513 175.408 176.000 -0.130 0.000 1.031 64 Q CA -0.762 54.976 55.803 -0.108 0.000 0.804 64 Q CB 2.797 31.525 28.738 -0.017 0.000 1.286 64 Q HN 0.781 nan 8.270 nan 0.000 0.448 65 T N -2.313 112.143 114.554 -0.164 0.000 2.742 65 T HA 0.379 4.730 4.350 0.002 0.000 0.282 65 T C 0.620 175.157 174.700 -0.272 0.000 1.025 65 T CA -0.850 61.096 62.100 -0.257 0.000 1.020 65 T CB 1.360 70.080 68.868 -0.245 0.000 1.317 65 T HN 0.633 nan 8.240 nan 0.000 0.538 66 R N -0.573 119.692 120.500 -0.392 0.000 2.193 66 R HA -0.091 4.251 4.340 0.002 0.000 0.229 66 R C 1.392 177.587 176.300 -0.175 0.000 1.110 66 R CA 1.367 57.279 56.100 -0.314 0.000 0.988 66 R CB -0.379 29.710 30.300 -0.352 0.000 0.871 66 R HN 0.653 nan 8.270 nan 0.000 0.458 67 H N -1.154 117.878 119.070 -0.063 0.000 2.539 67 H HA 0.307 4.864 4.556 0.002 0.000 0.267 67 H C 1.035 176.334 175.328 -0.048 0.000 0.982 67 H CA 0.765 56.785 56.048 -0.046 0.000 1.146 67 H CB 0.507 30.248 29.762 -0.036 0.000 1.382 67 H HN 0.460 nan 8.280 nan 0.000 0.577 68 G N -0.238 108.571 108.800 0.014 0.000 2.352 68 G HA2 -0.136 3.825 3.960 0.002 0.000 0.324 68 G HA3 -0.136 3.825 3.960 0.002 0.000 0.324 68 G C -1.243 173.615 174.900 -0.070 0.000 1.249 68 G CA -0.383 44.708 45.100 -0.016 0.000 1.053 68 G HN 0.133 nan 8.290 nan 0.000 0.492 69 V N 0.520 120.374 119.914 -0.100 0.000 2.612 69 V HA 0.814 4.935 4.120 0.002 0.000 0.301 69 V C 0.381 176.355 176.094 -0.199 0.000 1.046 69 V CA 0.002 62.167 62.300 -0.225 0.000 0.946 69 V CB 1.403 33.066 31.823 -0.268 0.000 1.003 69 V HN 1.024 nan 8.190 nan 0.000 0.459 70 I N 2.397 122.810 120.570 -0.261 0.000 3.006 70 I HA 0.543 4.714 4.170 0.002 0.000 0.306 70 I C -1.033 174.964 176.117 -0.200 0.000 1.250 70 I CA -0.160 61.039 61.300 -0.167 0.000 0.996 70 I CB 2.589 40.535 38.000 -0.090 0.000 1.261 70 I HN 0.680 nan 8.210 nan 0.000 0.442 71 E N 3.543 123.679 120.200 -0.107 0.000 2.234 71 E HA 0.454 4.806 4.350 0.002 0.000 0.266 71 E C -1.200 175.387 176.600 -0.021 0.000 0.877 71 E CA -0.777 55.589 56.400 -0.058 0.000 0.758 71 E CB 1.906 31.607 29.700 0.002 0.000 1.170 71 E HN 0.614 nan 8.360 nan 0.000 0.415 72 S N 2.304 117.999 115.700 -0.008 0.000 2.632 72 S HA 0.443 4.914 4.470 0.002 0.000 0.271 72 S C -0.121 174.485 174.600 0.010 0.000 1.260 72 S CA -0.846 57.353 58.200 -0.001 0.000 1.010 72 S CB 1.398 64.596 63.200 -0.005 0.000 0.965 72 S HN 0.439 nan 8.310 nan 0.000 0.534 73 E N -0.101 120.104 120.200 0.008 0.000 2.266 73 E HA 0.588 4.939 4.350 0.002 0.000 0.268 73 E C 0.033 176.638 176.600 0.007 0.000 0.879 73 E CA -1.012 55.395 56.400 0.011 0.000 0.762 73 E CB 1.826 31.533 29.700 0.012 0.000 1.199 73 E HN 0.798 nan 8.360 nan 0.000 0.422 74 G N 1.439 110.244 108.800 0.007 0.000 2.507 74 G HA2 0.174 4.135 3.960 0.002 0.000 0.271 74 G HA3 0.174 4.135 3.960 0.002 0.000 0.271 74 G C -0.079 174.824 174.900 0.005 0.000 1.189 74 G CA -0.376 44.727 45.100 0.004 0.000 0.859 74 G HN 0.428 nan 8.290 nan 0.000 0.542 75 K N 0.000 120.403 120.400 0.005 0.000 2.780 75 K HA 0.000 4.321 4.320 0.002 0.000 0.191 75 K CA 0.000 56.291 56.287 0.006 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543