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_H 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 0.000 174.704 174.600 0.174 0.000 0.000 7 S CA 0.000 58.276 58.200 0.126 0.000 0.000 7 S CB 0.000 63.277 63.200 0.128 0.000 0.000 8 D N 2.037 122.536 120.400 0.166 0.000 2.400 8 D HA 0.451 5.091 4.640 -0.000 0.000 0.238 8 D C -0.182 176.197 176.300 0.133 0.000 1.157 8 D CA 0.732 54.793 54.000 0.101 0.000 0.889 8 D CB 0.426 41.278 40.800 0.087 0.000 1.199 8 D HN 0.357 nan 8.370 nan 0.000 0.436 9 F N -1.217 118.720 119.950 -0.023 0.000 2.640 9 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 9 F C -1.174 174.550 175.800 -0.127 0.000 1.077 9 F CA -1.078 56.850 58.000 -0.120 0.000 0.965 9 F CB 0.964 39.915 39.000 -0.081 0.000 1.351 9 F HN 0.003 nan 8.300 nan 0.000 0.487 10 V N 2.097 122.016 119.914 0.010 0.000 2.656 10 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 10 V C -0.778 175.386 176.094 0.118 0.000 1.051 10 V CA -0.889 61.383 62.300 -0.047 0.000 0.893 10 V CB 1.839 33.579 31.823 -0.139 0.000 0.999 10 V HN 0.784 nan 8.190 nan 0.000 0.426 11 V N 6.041 126.031 119.914 0.126 0.000 2.439 11 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 11 V C -0.318 175.824 176.094 0.079 0.000 1.039 11 V CA -0.306 62.075 62.300 0.135 0.000 0.913 11 V CB 1.482 33.410 31.823 0.175 0.000 0.983 11 V HN 0.688 nan 8.190 nan 0.000 0.460 12 I N 4.827 125.435 120.570 0.063 0.000 2.468 12 I HA 0.458 4.628 4.170 -0.000 0.000 0.285 12 I C -0.329 175.824 176.117 0.061 0.000 1.039 12 I CA -0.432 60.900 61.300 0.054 0.000 1.074 12 I CB 1.726 39.737 38.000 0.019 0.000 1.228 12 I HN 0.522 nan 8.210 nan 0.000 0.436 13 K N 5.714 126.171 120.400 0.094 0.000 2.307 13 K HA 0.769 5.089 4.320 -0.000 0.000 0.263 13 K C -0.482 176.157 176.600 0.065 0.000 0.973 13 K CA -0.512 55.818 56.287 0.071 0.000 0.846 13 K CB 1.547 34.088 32.500 0.069 0.000 1.100 13 K HN 0.709 nan 8.250 nan 0.000 0.438 14 A N 5.509 128.349 122.820 0.034 0.000 2.451 14 A HA 0.211 4.531 4.320 -0.000 0.000 0.266 14 A C 0.609 178.208 177.584 0.024 0.000 1.119 14 A CA -0.348 51.705 52.037 0.026 0.000 0.786 14 A CB -0.066 18.941 19.000 0.012 0.000 1.061 14 A HN 0.960 nan 8.150 nan 0.000 0.503 15 L N 1.596 122.838 121.223 0.032 0.000 2.592 15 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 15 L C 0.960 177.839 176.870 0.015 0.000 1.127 15 L CA 0.443 55.298 54.840 0.026 0.000 0.884 15 L CB -0.444 41.642 42.059 0.045 0.000 1.065 15 L HN 0.968 nan 8.230 nan 0.000 0.457 16 E N -2.236 117.971 120.200 0.012 0.000 2.447 16 E HA 0.246 4.596 4.350 -0.000 0.000 0.279 16 E C -1.466 175.136 176.600 0.003 0.000 1.053 16 E CA -0.972 55.432 56.400 0.006 0.000 0.840 16 E CB 0.948 30.652 29.700 0.007 0.000 1.409 16 E HN -0.244 nan 8.360 nan 0.000 0.461 17 D N -0.318 120.083 120.400 0.001 0.000 2.382 17 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 17 D C 0.956 177.254 176.300 -0.003 0.000 1.146 17 D CA 1.809 55.808 54.000 -0.001 0.000 0.897 17 D CB 0.992 41.791 40.800 -0.002 0.000 1.197 17 D HN 0.841 nan 8.370 nan 0.000 0.432 18 G N 0.359 109.155 108.800 -0.006 0.000 2.148 18 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 18 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 18 G C 0.399 175.290 174.900 -0.015 0.000 0.981 18 G CA 0.219 45.312 45.100 -0.011 0.000 0.670 18 G HN 0.477 nan 8.290 nan 0.000 0.528 19 V N 0.988 120.894 119.914 -0.013 0.000 2.872 19 V HA 0.240 4.360 4.120 -0.000 0.000 0.307 19 V C 0.558 176.632 176.094 -0.032 0.000 1.072 19 V CA -0.066 62.224 62.300 -0.017 0.000 1.148 19 V CB 1.228 33.047 31.823 -0.008 0.000 0.954 19 V HN 0.420 nan 8.190 nan 0.000 0.490 20 N N 2.540 121.211 118.700 -0.049 0.000 2.399 20 N HA 0.408 5.148 4.740 -0.000 0.000 0.280 20 N C -1.117 174.335 175.510 -0.096 0.000 1.008 20 N CA -0.349 52.653 53.050 -0.080 0.000 0.894 20 N CB 2.193 40.620 38.487 -0.100 0.000 1.273 20 N HN 0.366 nan 8.380 nan 0.000 0.486 21 V N 4.234 124.091 119.914 -0.094 0.000 2.333 21 V HA 0.465 4.585 4.120 -0.000 0.000 0.274 21 V C 0.409 176.416 176.094 -0.145 0.000 1.028 21 V CA -0.529 61.713 62.300 -0.097 0.000 0.851 21 V CB 0.619 32.413 31.823 -0.049 0.000 1.000 21 V HN 0.486 nan 8.190 nan 0.000 0.456 22 I N 3.755 124.192 120.570 -0.222 0.000 2.404 22 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 22 I C 0.813 176.767 176.117 -0.272 0.000 0.992 22 I CA -0.330 60.756 61.300 -0.357 0.000 1.149 22 I CB 1.937 39.548 38.000 -0.648 0.000 1.315 22 I HN 0.677 nan 8.210 nan 0.000 0.446 23 G N 6.399 115.027 108.800 -0.286 0.000 2.343 23 G HA2 0.647 4.607 3.960 -0.000 0.000 0.319 23 G HA3 0.647 4.607 3.960 -0.000 0.000 0.319 23 G C -0.954 173.912 174.900 -0.057 0.000 1.126 23 G CA -0.379 44.624 45.100 -0.161 0.000 0.889 23 G HN 0.276 nan 8.290 nan 0.000 0.457 24 L N 1.537 122.867 121.223 0.179 0.000 2.322 24 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 24 L C 1.186 178.285 176.870 0.382 0.000 1.036 24 L CA -0.603 54.422 54.840 0.308 0.000 0.807 24 L CB 1.655 43.871 42.059 0.262 0.000 1.226 24 L HN 0.650 nan 8.230 nan 0.000 0.433 25 T N -0.313 114.458 114.554 0.362 0.000 2.902 25 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 25 T C 0.316 175.114 174.700 0.162 0.000 1.012 25 T CA -0.576 61.670 62.100 0.243 0.000 1.151 25 T CB 0.305 69.279 68.868 0.177 0.000 0.946 25 T HN 0.573 nan 8.240 nan 0.000 0.542 26 R N 1.698 122.273 120.500 0.125 0.000 2.594 26 R HA 0.515 4.855 4.340 -0.000 0.000 0.272 26 R C 0.775 177.112 176.300 0.063 0.000 1.074 26 R CA 0.929 57.075 56.100 0.076 0.000 1.105 26 R CB -0.239 30.084 30.300 0.038 0.000 1.008 26 R HN 1.193 nan 8.270 nan 0.000 0.472 27 G N 0.767 109.593 108.800 0.043 0.000 2.343 27 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.562 27 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.562 27 G C -0.046 174.874 174.900 0.033 0.000 1.269 27 G CA -0.208 44.914 45.100 0.036 0.000 1.011 27 G HN 0.706 nan 8.290 nan 0.000 0.498 28 A N -0.960 121.877 122.820 0.028 0.000 2.119 28 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 28 A C 0.859 178.459 177.584 0.027 0.000 1.153 28 A CA 2.027 54.077 52.037 0.023 0.000 0.692 28 A CB -0.140 18.870 19.000 0.017 0.000 0.799 28 A HN 0.577 nan 8.150 nan 0.000 0.458 29 D N -0.420 120.002 120.400 0.036 0.000 2.185 29 D HA 0.455 5.095 4.640 -0.000 0.000 0.247 29 D C -0.983 175.351 176.300 0.056 0.000 1.027 29 D CA 0.313 54.336 54.000 0.038 0.000 0.861 29 D CB 1.536 42.359 40.800 0.038 0.000 1.202 29 D HN -0.033 nan 8.370 nan 0.000 0.453 30 T N 3.326 117.912 114.554 0.052 0.000 2.833 30 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 30 T C -0.105 174.638 174.700 0.071 0.000 1.015 30 T CA -0.779 61.369 62.100 0.079 0.000 0.963 30 T CB 0.884 69.796 68.868 0.073 0.000 0.955 30 T HN 0.416 nan 8.240 nan 0.000 0.449 31 R N 1.102 121.677 120.500 0.124 0.000 2.752 31 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 31 R C -1.563 174.920 176.300 0.306 0.000 1.026 31 R CA -1.082 55.074 56.100 0.094 0.000 0.901 31 R CB 0.727 31.045 30.300 0.030 0.000 1.243 31 R HN 0.157 nan 8.270 nan 0.000 0.463 32 F N 2.415 122.398 119.950 0.055 0.000 2.467 32 F HA 0.205 4.732 4.527 0.000 0.000 0.362 32 F C 1.391 177.225 175.800 0.057 0.000 1.090 32 F CA -0.674 57.338 58.000 0.019 0.000 1.202 32 F CB 0.578 39.563 39.000 -0.024 0.000 1.113 32 F HN 0.818 nan 8.300 nan 0.000 0.541 33 H N -0.543 118.671 119.070 0.240 0.000 2.750 33 H HA 0.254 4.810 4.556 -0.000 0.000 0.263 33 H C -0.305 175.139 175.328 0.194 0.000 0.964 33 H CA 0.223 56.375 56.048 0.174 0.000 1.205 33 H CB 0.285 30.131 29.762 0.139 0.000 1.454 33 H HN 0.589 nan 8.280 nan 0.000 0.503 34 H N -0.358 118.490 119.070 -0.372 0.000 3.112 34 H HA 0.456 5.012 4.556 0.000 0.000 0.347 34 H C -1.725 173.463 175.328 -0.234 0.000 1.188 34 H CA -0.629 55.280 56.048 -0.231 0.000 1.240 34 H CB 1.974 31.621 29.762 -0.192 0.000 1.920 34 H HN 0.168 nan 8.280 nan 0.000 0.535 35 S N 3.544 118.681 115.700 -0.938 0.000 2.707 35 S HA 0.324 4.794 4.470 -0.000 0.000 0.312 35 S C -1.113 173.124 174.600 -0.605 0.000 1.116 35 S CA -0.711 57.142 58.200 -0.578 0.000 1.078 35 S CB 0.887 63.892 63.200 -0.324 0.000 0.997 35 S HN 0.635 nan 8.310 nan 0.000 0.477 36 E N 3.562 123.617 120.200 -0.241 0.000 2.115 36 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 36 E C -0.523 176.051 176.600 -0.042 0.000 0.987 36 E CA -0.413 55.981 56.400 -0.009 0.000 0.797 36 E CB 0.784 30.589 29.700 0.175 0.000 1.086 36 E HN 0.582 nan 8.360 nan 0.000 0.397 37 K N 5.152 125.530 120.400 -0.038 0.000 2.312 37 K HA 0.262 4.582 4.320 -0.000 0.000 0.287 37 K C -0.900 175.693 176.600 -0.012 0.000 1.062 37 K CA -0.315 55.952 56.287 -0.032 0.000 0.934 37 K CB 0.386 32.867 32.500 -0.031 0.000 1.027 37 K HN 0.557 nan 8.250 nan 0.000 0.478 38 L N 4.417 125.632 121.223 -0.012 0.000 2.313 38 L HA 0.330 4.670 4.340 -0.000 0.000 0.283 38 L C -0.354 176.514 176.870 -0.004 0.000 1.013 38 L CA -1.003 53.835 54.840 -0.005 0.000 0.816 38 L CB 1.655 43.712 42.059 -0.002 0.000 1.236 38 L HN 0.723 nan 8.230 nan 0.000 0.419 39 D N 2.280 122.678 120.400 -0.003 0.000 2.340 39 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 39 D C -0.033 176.267 176.300 -0.001 0.000 1.080 39 D CA -0.508 53.490 54.000 -0.002 0.000 0.971 39 D CB 1.368 42.166 40.800 -0.003 0.000 1.137 39 D HN 0.274 nan 8.370 nan 0.000 0.475 40 K N 0.050 120.450 120.400 -0.001 0.000 2.491 40 K HA 0.125 4.445 4.320 -0.000 0.000 0.279 40 K C 0.922 177.519 176.600 -0.004 0.000 1.026 40 K CA 0.953 57.239 56.287 -0.001 0.000 1.070 40 K CB -0.154 32.345 32.500 -0.002 0.000 0.887 40 K HN 0.621 nan 8.250 nan 0.000 0.481 41 G N 2.943 111.740 108.800 -0.005 0.000 2.234 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 41 G C -0.274 174.622 174.900 -0.008 0.000 0.997 41 G CA 0.139 45.233 45.100 -0.010 0.000 0.623 41 G HN 0.684 nan 8.290 nan 0.000 0.514 42 E N 0.150 120.348 120.200 -0.003 0.000 2.383 42 E HA 0.458 4.808 4.350 -0.000 0.000 0.264 42 E C -0.098 176.504 176.600 0.003 0.000 1.050 42 E CA -0.068 56.331 56.400 -0.002 0.000 0.896 42 E CB 1.798 31.498 29.700 -0.000 0.000 0.982 42 E HN 0.185 nan 8.360 nan 0.000 0.424 43 V N 3.610 123.526 119.914 0.002 0.000 2.495 43 V HA 0.335 4.455 4.120 -0.000 0.000 0.298 43 V C -0.689 175.408 176.094 0.004 0.000 1.031 43 V CA -0.859 61.446 62.300 0.008 0.000 0.871 43 V CB 1.461 33.288 31.823 0.007 0.000 0.988 43 V HN 0.426 nan 8.190 nan 0.000 0.432 44 L N 6.076 127.305 121.223 0.010 0.000 2.362 44 L HA 0.714 5.054 4.340 -0.000 0.000 0.275 44 L C -0.855 176.019 176.870 0.007 0.000 0.998 44 L CA -0.022 54.819 54.840 0.001 0.000 0.820 44 L CB 1.561 43.621 42.059 0.001 0.000 1.270 44 L HN 0.574 nan 8.230 nan 0.000 0.415 45 I N 5.474 126.037 120.570 -0.012 0.000 2.328 45 I HA 0.712 4.882 4.170 -0.000 0.000 0.287 45 I C -0.076 176.026 176.117 -0.024 0.000 1.012 45 I CA -0.040 61.255 61.300 -0.010 0.000 1.195 45 I CB 1.470 39.408 38.000 -0.103 0.000 1.350 45 I HN 0.717 nan 8.210 nan 0.000 0.464 46 A N 6.071 128.897 122.820 0.010 0.000 2.356 46 A HA 0.708 5.028 4.320 -0.000 0.000 0.310 46 A C -0.660 176.880 177.584 -0.072 0.000 1.075 46 A CA -0.616 51.395 52.037 -0.044 0.000 0.746 46 A CB 1.206 20.160 19.000 -0.078 0.000 1.221 46 A HN 0.646 nan 8.150 nan 0.000 0.443 47 Q N 0.471 120.229 119.800 -0.070 0.000 2.205 47 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 47 Q C -1.272 174.615 176.000 -0.189 0.000 0.948 47 Q CA -0.488 55.279 55.803 -0.059 0.000 0.895 47 Q CB 1.353 30.111 28.738 0.033 0.000 1.249 47 Q HN 0.655 nan 8.270 nan 0.000 0.458 48 F N 0.921 120.912 119.950 0.068 0.000 2.443 48 F HA 0.211 4.738 4.527 -0.000 0.000 0.353 48 F C 0.985 176.806 175.800 0.035 0.000 1.101 48 F CA 0.053 58.081 58.000 0.047 0.000 1.226 48 F CB 0.995 40.011 39.000 0.026 0.000 1.140 48 F HN 0.453 nan 8.300 nan 0.000 0.557 49 T N -1.670 113.012 114.554 0.213 0.000 2.716 49 T HA 0.279 4.629 4.350 -0.000 0.000 0.286 49 T C 0.816 175.527 174.700 0.018 0.000 1.052 49 T CA -0.750 61.405 62.100 0.092 0.000 1.024 49 T CB 1.380 70.290 68.868 0.071 0.000 1.349 49 T HN 0.626 nan 8.240 nan 0.000 0.525 50 E N -0.422 119.717 120.200 -0.102 0.000 2.118 50 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 50 E C 1.285 177.656 176.600 -0.381 0.000 0.992 50 E CA 1.463 57.699 56.400 -0.273 0.000 0.804 50 E CB -0.099 29.351 29.700 -0.417 0.000 0.741 50 E HN 0.640 nan 8.360 nan 0.000 0.458 51 H N -1.482 117.576 119.070 -0.021 0.000 2.592 51 H HA 0.180 4.736 4.556 -0.000 0.000 0.265 51 H C 0.027 175.322 175.328 -0.055 0.000 0.955 51 H CA 0.539 56.530 56.048 -0.094 0.000 1.175 51 H CB 0.899 30.529 29.762 -0.220 0.000 1.433 51 H HN -0.068 nan 8.280 nan 0.000 0.537 52 T N 1.101 115.747 114.554 0.153 0.000 2.892 52 T HA 0.161 4.511 4.350 -0.000 0.000 0.311 52 T C 0.731 175.626 174.700 0.325 0.000 1.033 52 T CA -0.485 61.787 62.100 0.286 0.000 0.991 52 T CB 1.351 70.432 68.868 0.356 0.000 0.981 52 T HN 0.242 nan 8.240 nan 0.000 0.457 53 S N 1.183 117.043 115.700 0.267 0.000 2.578 53 S HA 0.682 5.152 4.470 -0.000 0.000 0.231 53 S C 0.374 175.055 174.600 0.135 0.000 0.994 53 S CA -0.301 57.996 58.200 0.161 0.000 0.956 53 S CB 0.409 63.633 63.200 0.040 0.000 0.870 53 S HN 0.867 nan 8.310 nan 0.000 0.494 54 A N 0.743 123.760 122.820 0.328 0.000 2.594 54 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 54 A C -1.512 176.256 177.584 0.307 0.000 1.061 54 A CA -0.709 51.523 52.037 0.325 0.000 0.689 54 A CB 0.873 19.970 19.000 0.162 0.000 1.280 54 A HN 0.397 nan 8.150 nan 0.000 0.406 55 I N 1.186 121.915 120.570 0.264 0.000 2.533 55 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 55 I C -0.317 175.815 176.117 0.026 0.000 1.056 55 I CA -0.505 60.846 61.300 0.086 0.000 1.057 55 I CB 2.395 40.395 38.000 0.000 0.000 1.240 55 I HN 0.705 nan 8.210 nan 0.000 0.423 56 K N 5.567 125.926 120.400 -0.067 0.000 2.292 56 K HA 0.752 5.072 4.320 -0.000 0.000 0.257 56 K C -1.651 174.883 176.600 -0.111 0.000 0.940 56 K CA -0.532 55.703 56.287 -0.087 0.000 0.811 56 K CB 2.030 34.434 32.500 -0.160 0.000 1.120 56 K HN 0.395 nan 8.250 nan 0.000 0.428 57 V N 4.202 124.076 119.914 -0.067 0.000 2.495 57 V HA 0.516 4.635 4.120 -0.000 0.000 0.298 57 V C -0.539 175.526 176.094 -0.049 0.000 1.031 57 V CA -0.889 61.374 62.300 -0.062 0.000 0.871 57 V CB 1.503 33.303 31.823 -0.038 0.000 0.988 57 V HN 0.773 nan 8.190 nan 0.000 0.432 58 R N 2.646 123.114 120.500 -0.053 0.000 2.513 58 R HA 0.716 5.056 4.340 -0.000 0.000 0.301 58 R C 0.001 176.288 176.300 -0.023 0.000 0.968 58 R CA 0.532 56.612 56.100 -0.034 0.000 0.872 58 R CB 1.761 32.035 30.300 -0.043 0.000 1.177 58 R HN 1.240 nan 8.270 nan 0.000 0.444 59 G N 2.565 111.359 108.800 -0.010 0.000 2.462 59 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 59 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 59 G C -1.513 173.389 174.900 0.004 0.000 1.295 59 G CA -0.834 44.264 45.100 -0.003 0.000 0.941 59 G HN 0.573 nan 8.290 nan 0.000 0.554 60 K N 0.282 120.689 120.400 0.011 0.000 2.310 60 K HA 0.646 4.966 4.320 -0.000 0.000 0.290 60 K C 0.218 176.838 176.600 0.033 0.000 1.077 60 K CA 0.362 56.662 56.287 0.022 0.000 0.922 60 K CB 0.209 32.723 32.500 0.024 0.000 1.057 60 K HN 1.549 nan 8.250 nan 0.000 0.479 61 A N 4.136 126.982 122.820 0.043 0.000 2.587 61 A HA 0.328 4.648 4.320 -0.000 0.000 0.293 61 A C -2.155 175.496 177.584 0.111 0.000 1.087 61 A CA -0.742 51.339 52.037 0.072 0.000 0.692 61 A CB 0.751 19.778 19.000 0.046 0.000 1.291 61 A HN 0.717 nan 8.150 nan 0.000 0.407 62 Y N 0.950 121.250 120.300 -0.001 0.000 2.326 62 Y HA 0.685 5.235 4.550 -0.000 0.000 0.337 62 Y C -0.467 175.434 175.900 0.002 0.000 1.023 62 Y CA -0.188 57.913 58.100 0.002 0.000 1.143 62 Y CB 0.840 39.302 38.460 0.003 0.000 1.183 62 Y HN 0.518 nan 8.280 nan 0.000 0.485 63 I N 5.843 126.312 120.570 -0.168 0.000 2.465 63 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 63 I C -0.986 175.052 176.117 -0.132 0.000 1.014 63 I CA -0.737 60.511 61.300 -0.087 0.000 1.093 63 I CB 1.940 39.896 38.000 -0.074 0.000 1.267 63 I HN 0.502 nan 8.210 nan 0.000 0.431 64 Q N 4.371 124.157 119.800 -0.023 0.000 2.316 64 Q HA 0.596 4.936 4.340 -0.000 0.000 0.264 64 Q C -0.420 175.530 176.000 -0.084 0.000 0.987 64 Q CA -0.716 55.068 55.803 -0.031 0.000 0.852 64 Q CB 2.605 31.378 28.738 0.058 0.000 1.287 64 Q HN 0.762 nan 8.270 nan 0.000 0.448 65 T N -2.061 112.414 114.554 -0.131 0.000 2.831 65 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 65 T C 0.632 175.175 174.700 -0.260 0.000 1.070 65 T CA -0.843 61.117 62.100 -0.233 0.000 1.010 65 T CB 1.542 70.275 68.868 -0.226 0.000 1.264 65 T HN 0.672 nan 8.240 nan 0.000 0.532 66 R N -0.448 119.822 120.500 -0.384 0.000 2.170 66 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 66 R C 1.385 177.593 176.300 -0.153 0.000 1.145 66 R CA 1.734 57.654 56.100 -0.299 0.000 0.984 66 R CB -0.468 29.630 30.300 -0.337 0.000 0.869 66 R HN 0.696 nan 8.270 nan 0.000 0.455 67 H N -0.991 118.044 119.070 -0.057 0.000 2.547 67 H HA 0.288 4.844 4.556 -0.000 0.000 0.266 67 H C 1.089 176.391 175.328 -0.042 0.000 0.988 67 H CA 0.767 56.790 56.048 -0.042 0.000 1.147 67 H CB 0.062 29.804 29.762 -0.035 0.000 1.365 67 H HN 0.479 nan 8.280 nan 0.000 0.589 68 G N 0.098 108.907 108.800 0.015 0.000 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