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 1qaw_1_K DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 0.000 174.708 174.600 0.179 0.000 1.055 7 S CA 0.000 58.282 58.200 0.136 0.000 1.107 7 S CB 0.000 63.304 63.200 0.173 0.000 0.593 8 D N 0.552 121.059 120.400 0.178 0.000 2.360 8 D HA 0.597 5.237 4.640 -0.000 0.000 0.242 8 D C -0.623 175.836 176.300 0.265 0.000 1.184 8 D CA 0.243 54.330 54.000 0.145 0.000 0.930 8 D CB 0.470 41.286 40.800 0.027 0.000 1.161 8 D HN 0.361 nan 8.370 nan 0.000 0.447 9 F N -0.765 119.226 119.950 0.068 0.000 2.603 9 F HA 0.593 5.119 4.527 -0.000 0.000 0.317 9 F C -0.969 174.799 175.800 -0.053 0.000 1.066 9 F CA -1.208 56.771 58.000 -0.035 0.000 0.941 9 F CB 0.618 39.599 39.000 -0.031 0.000 1.291 9 F HN 0.075 nan 8.300 nan 0.000 0.472 10 V N 0.037 120.021 119.914 0.118 0.000 2.815 10 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 10 V C -1.123 175.092 176.094 0.201 0.000 1.064 10 V CA -1.090 61.242 62.300 0.054 0.000 0.952 10 V CB 1.334 33.133 31.823 -0.041 0.000 1.020 10 V HN 0.841 nan 8.190 nan 0.000 0.439 11 V N 4.581 124.582 119.914 0.144 0.000 2.357 11 V HA 0.539 4.659 4.120 -0.000 0.000 0.284 11 V C -0.374 175.761 176.094 0.068 0.000 1.018 11 V CA -0.138 62.245 62.300 0.139 0.000 0.841 11 V CB 1.134 33.064 31.823 0.178 0.000 0.991 11 V HN 0.786 nan 8.190 nan 0.000 0.437 12 I N 5.271 125.879 120.570 0.063 0.000 2.410 12 I HA 0.473 4.642 4.170 -0.000 0.000 0.286 12 I C -0.166 175.998 176.117 0.077 0.000 1.009 12 I CA -0.309 61.025 61.300 0.055 0.000 1.111 12 I CB 1.604 39.624 38.000 0.032 0.000 1.262 12 I HN 0.471 nan 8.210 nan 0.000 0.443 13 K N 5.828 126.299 120.400 0.118 0.000 2.339 13 K HA 0.768 5.088 4.320 -0.000 0.000 0.264 13 K C -0.424 176.234 176.600 0.095 0.000 0.986 13 K CA -0.576 55.777 56.287 0.110 0.000 0.866 13 K CB 1.394 33.976 32.500 0.137 0.000 1.103 13 K HN 0.705 nan 8.250 nan 0.000 0.441 14 A N 4.430 127.284 122.820 0.057 0.000 2.524 14 A HA 0.132 4.452 4.320 -0.000 0.000 0.250 14 A C 0.220 177.826 177.584 0.037 0.000 1.078 14 A CA -0.217 51.845 52.037 0.041 0.000 0.761 14 A CB 0.093 19.108 19.000 0.025 0.000 1.012 14 A HN 0.774 nan 8.150 nan 0.000 0.500 15 L N 1.643 122.890 121.223 0.040 0.000 2.728 15 L HA 0.283 4.622 4.340 -0.000 0.000 0.238 15 L C 0.742 177.622 176.870 0.017 0.000 1.143 15 L CA 0.872 55.729 54.840 0.029 0.000 0.937 15 L CB -0.835 41.254 42.059 0.050 0.000 1.225 15 L HN 0.948 nan 8.230 nan 0.000 0.507 16 E N -3.426 116.782 120.200 0.014 0.000 2.422 16 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 16 E C -1.441 175.162 176.600 0.004 0.000 1.091 16 E CA -0.868 55.536 56.400 0.007 0.000 0.849 16 E CB 0.750 30.454 29.700 0.006 0.000 1.353 16 E HN -0.234 nan 8.360 nan 0.000 0.449 17 D N -0.373 120.027 120.400 -0.000 0.000 2.377 17 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 17 D C 0.687 176.983 176.300 -0.006 0.000 1.196 17 D CA 1.341 55.340 54.000 -0.003 0.000 0.962 17 D CB 1.061 41.858 40.800 -0.005 0.000 1.127 17 D HN 0.855 nan 8.370 nan 0.000 0.471 18 G N 0.009 108.803 108.800 -0.010 0.000 2.273 18 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 18 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 18 G C 0.153 175.042 174.900 -0.019 0.000 1.047 18 G CA 0.324 45.413 45.100 -0.017 0.000 0.869 18 G HN 0.362 nan 8.290 nan 0.000 0.502 19 V N -0.130 119.777 119.914 -0.011 0.000 2.530 19 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 19 V C 0.533 176.616 176.094 -0.019 0.000 1.048 19 V CA -1.094 61.201 62.300 -0.009 0.000 0.997 19 V CB 1.649 33.475 31.823 0.004 0.000 0.987 19 V HN 0.367 nan 8.190 nan 0.000 0.477 20 N N 3.173 121.856 118.700 -0.028 0.000 2.476 20 N HA 0.380 5.120 4.740 -0.000 0.000 0.257 20 N C -1.019 174.471 175.510 -0.033 0.000 0.970 20 N CA -0.242 52.781 53.050 -0.045 0.000 0.938 20 N CB 1.949 40.394 38.487 -0.071 0.000 1.144 20 N HN 0.485 nan 8.380 nan 0.000 0.500 21 V N 5.645 125.546 119.914 -0.021 0.000 2.334 21 V HA 0.401 4.521 4.120 -0.000 0.000 0.267 21 V C 0.491 176.586 176.094 0.002 0.000 1.040 21 V CA -0.512 61.788 62.300 -0.001 0.000 0.866 21 V CB 0.394 32.228 31.823 0.018 0.000 1.019 21 V HN 0.444 nan 8.190 nan 0.000 0.468 22 I N 4.085 124.654 120.570 -0.002 0.000 2.354 22 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 22 I C 0.918 177.044 176.117 0.016 0.000 0.989 22 I CA -0.349 60.952 61.300 0.003 0.000 1.188 22 I CB 1.670 39.670 38.000 0.001 0.000 1.342 22 I HN 0.634 nan 8.210 nan 0.000 0.457 23 G N 6.779 115.545 108.800 -0.058 0.000 2.320 23 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 23 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 23 G C -0.749 174.135 174.900 -0.026 0.000 1.126 23 G CA -0.379 44.683 45.100 -0.063 0.000 0.896 23 G HN 0.332 nan 8.290 nan 0.000 0.436 24 L N 2.243 123.568 121.223 0.171 0.000 2.289 24 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 24 L C 1.307 178.351 176.870 0.291 0.000 1.049 24 L CA -0.488 54.480 54.840 0.212 0.000 0.804 24 L CB 1.532 43.688 42.059 0.162 0.000 1.195 24 L HN 0.681 nan 8.230 nan 0.000 0.428 25 T N 0.414 115.136 114.554 0.281 0.000 2.933 25 T HA 0.041 4.391 4.350 -0.000 0.000 0.306 25 T C 0.362 175.132 174.700 0.116 0.000 1.045 25 T CA -0.416 61.795 62.100 0.186 0.000 1.143 25 T CB 0.199 69.132 68.868 0.108 0.000 1.003 25 T HN 0.577 nan 8.240 nan 0.000 0.540 26 R N 1.873 122.418 120.500 0.076 0.000 2.389 26 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 26 R C 0.672 176.980 176.300 0.013 0.000 1.075 26 R CA 0.754 56.876 56.100 0.036 0.000 1.005 26 R CB -0.228 30.066 30.300 -0.010 0.000 0.987 26 R HN 1.156 nan 8.270 nan 0.000 0.452 27 G N 1.264 110.071 108.800 0.012 0.000 2.362 27 G HA2 0.138 4.098 3.960 -0.000 0.000 0.288 27 G HA3 0.138 4.098 3.960 -0.000 0.000 0.288 27 G C -0.106 174.800 174.900 0.010 0.000 1.305 27 G CA -0.266 44.836 45.100 0.004 0.000 0.910 27 G HN 0.616 nan 8.290 nan 0.000 0.518 28 A N -0.939 121.885 122.820 0.007 0.000 2.019 28 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 28 A C 0.785 178.379 177.584 0.016 0.000 1.164 28 A CA 2.243 54.286 52.037 0.009 0.000 0.644 28 A CB -0.405 18.599 19.000 0.006 0.000 0.805 28 A HN 0.595 nan 8.150 nan 0.000 0.449 29 D N -0.521 119.891 120.400 0.021 0.000 2.198 29 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 29 D C -0.818 175.507 176.300 0.041 0.000 1.010 29 D CA 0.124 54.141 54.000 0.028 0.000 0.880 29 D CB 1.436 42.251 40.800 0.026 0.000 1.209 29 D HN 0.006 nan 8.370 nan 0.000 0.451 30 T N 0.931 115.515 114.554 0.050 0.000 2.906 30 T HA 0.570 4.920 4.350 -0.000 0.000 0.302 30 T C -0.007 174.741 174.700 0.079 0.000 1.002 30 T CA -1.004 61.137 62.100 0.069 0.000 0.988 30 T CB 1.327 70.234 68.868 0.065 0.000 0.972 30 T HN 0.465 nan 8.240 nan 0.000 0.447 31 R N 1.788 122.344 120.500 0.092 0.000 2.774 31 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 31 R C -1.136 175.236 176.300 0.119 0.000 1.000 31 R CA -1.183 54.979 56.100 0.104 0.000 0.906 31 R CB 1.203 31.538 30.300 0.059 0.000 1.227 31 R HN 0.491 nan 8.270 nan 0.000 0.468 32 F N 2.262 122.241 119.950 0.048 0.000 2.484 32 F HA 0.242 4.769 4.527 -0.000 0.000 0.360 32 F C 0.372 176.197 175.800 0.041 0.000 1.101 32 F CA 0.268 58.268 58.000 -0.000 0.000 1.251 32 F CB 0.766 39.746 39.000 -0.033 0.000 1.132 32 F HN 0.878 nan 8.300 nan 0.000 0.570 33 H N 0.919 119.714 119.070 -0.458 0.000 3.255 33 H HA 0.330 4.886 4.556 -0.000 0.000 0.256 33 H C -0.592 174.615 175.328 -0.202 0.000 1.049 33 H CA 0.222 55.959 56.048 -0.520 0.000 1.202 33 H CB -0.110 29.549 29.762 -0.172 0.000 1.497 33 H HN 0.794 nan 8.280 nan 0.000 0.503 34 H N -0.335 118.416 119.070 -0.532 0.000 3.079 34 H HA 0.624 5.180 4.556 -0.000 0.000 0.356 34 H C -1.753 173.605 175.328 0.051 0.000 1.221 34 H CA -0.692 55.306 56.048 -0.084 0.000 1.185 34 H CB 2.039 31.790 29.762 -0.018 0.000 1.882 34 H HN 0.156 nan 8.280 nan 0.000 0.543 35 S N 2.876 118.210 115.700 -0.610 0.000 2.756 35 S HA 0.166 4.636 4.470 -0.000 0.000 0.303 35 S C -1.153 173.085 174.600 -0.603 0.000 1.135 35 S CA -0.652 57.300 58.200 -0.414 0.000 1.066 35 S CB 1.215 64.255 63.200 -0.266 0.000 1.008 35 S HN 0.610 nan 8.310 nan 0.000 0.482 36 E N 3.055 123.115 120.200 -0.233 0.000 2.167 36 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 36 E C -0.783 175.800 176.600 -0.029 0.000 1.016 36 E CA -0.321 56.074 56.400 -0.010 0.000 0.817 36 E CB 0.447 30.257 29.700 0.184 0.000 1.080 36 E HN 0.330 nan 8.360 nan 0.000 0.397 37 K N 4.087 124.470 120.400 -0.030 0.000 2.201 37 K HA 0.414 4.734 4.320 -0.000 0.000 0.278 37 K C -0.563 176.035 176.600 -0.002 0.000 1.027 37 K CA -0.480 55.791 56.287 -0.027 0.000 0.909 37 K CB 1.006 33.484 32.500 -0.037 0.000 1.062 37 K HN 0.460 nan 8.250 nan 0.000 0.465 38 L N 2.619 123.841 121.223 -0.002 0.000 2.365 38 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 38 L C -0.431 176.441 176.870 0.003 0.000 1.000 38 L CA -0.825 54.019 54.840 0.007 0.000 0.819 38 L CB 1.793 43.860 42.059 0.013 0.000 1.284 38 L HN 0.568 nan 8.230 nan 0.000 0.418 39 D N 2.039 122.442 120.400 0.005 0.000 2.268 39 D HA 0.188 4.827 4.640 -0.000 0.000 0.249 39 D C -0.249 176.054 176.300 0.005 0.000 1.008 39 D CA -0.611 53.391 54.000 0.003 0.000 0.939 39 D CB 1.776 42.576 40.800 0.000 0.000 1.170 39 D HN 0.272 nan 8.370 nan 0.000 0.468 40 K N 0.034 120.436 120.400 0.004 0.000 2.511 40 K HA 0.036 4.356 4.320 -0.000 0.000 0.277 40 K C 0.969 177.571 176.600 0.004 0.000 1.025 40 K CA 1.207 57.497 56.287 0.004 0.000 1.112 40 K CB -0.003 32.498 32.500 0.001 0.000 0.859 40 K HN 0.701 nan 8.250 nan 0.000 0.485 41 G N 2.934 111.737 108.800 0.006 0.000 2.241 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 41 G C -0.394 174.512 174.900 0.009 0.000 0.998 41 G CA 0.225 45.327 45.100 0.003 0.000 0.621 41 G HN 0.676 nan 8.290 nan 0.000 0.519 42 E N 0.257 120.465 120.200 0.012 0.000 2.331 42 E HA 0.527 4.876 4.350 -0.000 0.000 0.272 42 E C -0.270 176.345 176.600 0.024 0.000 1.036 42 E CA -0.560 55.849 56.400 0.015 0.000 0.864 42 E CB 2.344 32.051 29.700 0.012 0.000 1.035 42 E HN 0.138 nan 8.360 nan 0.000 0.408 43 V N 3.628 123.555 119.914 0.023 0.000 2.417 43 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 43 V C -0.677 175.429 176.094 0.021 0.000 1.024 43 V CA -0.832 61.486 62.300 0.031 0.000 0.861 43 V CB 1.281 33.124 31.823 0.033 0.000 0.985 43 V HN 0.452 nan 8.190 nan 0.000 0.436 44 L N 7.131 128.369 121.223 0.026 0.000 2.356 44 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 44 L C -0.866 176.013 176.870 0.015 0.000 0.996 44 L CA -0.001 54.848 54.840 0.015 0.000 0.822 44 L CB 1.517 43.588 42.059 0.021 0.000 1.256 44 L HN 0.575 nan 8.230 nan 0.000 0.413 45 I N 5.270 125.833 120.570 -0.012 0.000 2.355 45 I HA 0.808 4.978 4.170 -0.000 0.000 0.288 45 I C -0.015 176.074 176.117 -0.046 0.000 0.999 45 I CA -0.276 61.010 61.300 -0.023 0.000 1.163 45 I CB 1.600 39.522 38.000 -0.130 0.000 1.316 45 I HN 0.741 nan 8.210 nan 0.000 0.454 46 A N 5.663 128.484 122.820 0.002 0.000 2.401 46 A HA 0.793 5.113 4.320 -0.000 0.000 0.310 46 A C -0.788 176.778 177.584 -0.030 0.000 1.075 46 A CA -0.657 51.357 52.037 -0.037 0.000 0.746 46 A CB 1.355 20.315 19.000 -0.066 0.000 1.277 46 A HN 0.683 nan 8.150 nan 0.000 0.425 47 Q N 0.322 120.093 119.800 -0.049 0.000 2.226 47 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 47 Q C -1.421 174.486 176.000 -0.155 0.000 0.962 47 Q CA -0.481 55.308 55.803 -0.023 0.000 0.887 47 Q CB 1.700 30.476 28.738 0.064 0.000 1.282 47 Q HN 0.637 nan 8.270 nan 0.000 0.449 48 F N 1.218 121.220 119.950 0.087 0.000 2.456 48 F HA 0.190 4.717 4.527 -0.000 0.000 0.358 48 F C 1.083 176.915 175.800 0.053 0.000 1.095 48 F CA 0.129 58.167 58.000 0.064 0.000 1.216 48 F CB 0.821 39.847 39.000 0.042 0.000 1.125 48 F HN 0.481 nan 8.300 nan 0.000 0.549 49 T N -1.526 113.155 114.554 0.212 0.000 2.742 49 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 49 T C 0.843 175.579 174.700 0.059 0.000 1.025 49 T CA -0.753 61.417 62.100 0.117 0.000 1.020 49 T CB 1.352 70.280 68.868 0.099 0.000 1.317 49 T HN 0.620 nan 8.240 nan 0.000 0.538 50 E N -0.531 119.655 120.200 -0.024 0.000 2.160 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 50 E C 1.346 177.720 176.600 -0.377 0.000 0.991 50 E CA 1.488 57.767 56.400 -0.201 0.000 0.810 50 E CB -0.124 29.401 29.700 -0.291 0.000 0.742 50 E HN 0.730 nan 8.360 nan 0.000 0.466 51 H N -1.820 117.225 119.070 -0.041 0.000 2.639 51 H HA 0.151 4.707 4.556 -0.000 0.000 0.267 51 H C -0.236 175.048 175.328 -0.072 0.000 0.958 51 H CA 0.671 56.648 56.048 -0.118 0.000 1.221 51 H CB 0.973 30.592 29.762 -0.239 0.000 1.446 51 H HN -0.112 nan 8.280 nan 0.000 0.512 52 T N -0.025 114.608 114.554 0.131 0.000 2.791 52 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 52 T C 0.585 175.461 174.700 0.292 0.000 0.999 52 T CA -0.514 61.726 62.100 0.233 0.000 0.952 52 T CB 1.469 70.498 68.868 0.269 0.000 0.938 52 T HN 0.261 nan 8.240 nan 0.000 0.444 53 S N 0.767 116.628 115.700 0.269 0.000 2.578 53 S HA 0.646 5.116 4.470 -0.000 0.000 0.231 53 S C 0.399 175.172 174.600 0.288 0.000 0.994 53 S CA -0.270 58.076 58.200 0.244 0.000 0.956 53 S CB 0.304 63.562 63.200 0.097 0.000 0.870 53 S HN 1.043 nan 8.310 nan 0.000 0.494 54 A N 0.734 123.787 122.820 0.389 0.000 2.560 54 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 54 A C -1.442 176.310 177.584 0.279 0.000 1.062 54 A CA -0.641 51.605 52.037 0.349 0.000 0.767 54 A CB 0.602 19.712 19.000 0.182 0.000 1.288 54 A HN 0.375 nan 8.150 nan 0.000 0.396 55 I N 2.059 122.781 120.570 0.253 0.000 2.436 55 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 55 I C 0.033 176.201 176.117 0.085 0.000 1.010 55 I CA -0.483 60.882 61.300 0.107 0.000 1.098 55 I CB 2.084 40.074 38.000 -0.017 0.000 1.266 55 I HN 0.629 nan 8.210 nan 0.000 0.434 56 K N 5.538 125.973 120.400 0.057 0.000 2.159 56 K HA 0.654 4.974 4.320 -0.000 0.000 0.266 56 K C -1.441 175.170 176.600 0.018 0.000 0.975 56 K CA -0.537 55.774 56.287 0.039 0.000 0.865 56 K CB 1.937 34.459 32.500 0.036 0.000 1.087 56 K HN 0.346 nan 8.250 nan 0.000 0.446 57 V N 5.038 124.960 119.914 0.014 0.000 2.409 57 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 57 V C -0.336 175.757 176.094 -0.002 0.000 1.020 57 V CA -0.760 61.542 62.300 0.004 0.000 0.848 57 V CB 1.471 33.298 31.823 0.007 0.000 0.990 57 V HN 0.702 nan 8.190 nan 0.000 0.430 58 R N 3.180 123.672 120.500 -0.012 0.000 2.343 58 R HA 0.717 5.057 4.340 -0.000 0.000 0.320 58 R C 0.134 176.426 176.300 -0.013 0.000 0.956 58 R CA 0.439 56.529 56.100 -0.017 0.000 0.836 58 R CB 1.598 31.879 30.300 -0.032 0.000 1.151 58 R HN 1.059 nan 8.270 nan 0.000 0.450 59 G N 2.471 111.267 108.800 -0.006 0.000 2.371 59 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.663 59 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.663 59 G C -1.652 173.253 174.900 0.010 0.000 1.311 59 G CA -0.948 44.151 45.100 -0.001 0.000 0.985 59 G HN 0.513 nan 8.290 nan 0.000 0.566 60 K N -0.004 120.405 120.400 0.015 0.000 2.263 60 K HA 0.732 5.052 4.320 -0.000 0.000 0.282 60 K C 0.117 176.742 176.600 0.041 0.000 1.089 60 K CA 0.412 56.715 56.287 0.027 0.000 0.907 60 K CB 0.469 32.982 32.500 0.023 0.000 1.148 60 K HN 1.601 nan 8.250 nan 0.000 0.470 61 A N 4.087 126.939 122.820 0.053 0.000 2.515 61 A HA 0.365 4.685 4.320 -0.000 0.000 0.298 61 A C -2.094 175.561 177.584 0.118 0.000 1.059 61 A CA -0.755 51.328 52.037 0.077 0.000 0.698 61 A CB 0.767 19.796 19.000 0.048 0.000 1.289 61 A HN 0.734 nan 8.150 nan 0.000 0.404 62 Y N 2.078 122.384 120.300 0.011 0.000 2.367 62 Y HA 0.661 5.211 4.550 -0.000 0.000 0.342 62 Y C -0.768 175.143 175.900 0.018 0.000 0.979 62 Y CA -0.424 57.684 58.100 0.014 0.000 1.161 62 Y CB 0.589 39.057 38.460 0.013 0.000 1.155 62 Y HN 0.511 nan 8.280 nan 0.000 0.503 63 I N 6.162 126.516 120.570 -0.360 0.000 2.404 63 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 63 I C -0.842 175.074 176.117 -0.334 0.000 0.992 63 I CA -0.473 60.681 61.300 -0.243 0.000 1.149 63 I CB 1.729 39.651 38.000 -0.130 0.000 1.315 63 I HN 0.533 nan 8.210 nan 0.000 0.446 64 Q N 4.707 124.400 119.800 -0.178 0.000 2.333 64 Q HA 0.535 4.875 4.340 -0.000 0.000 0.268 64 Q C -0.360 175.577 176.000 -0.104 0.000 1.007 64 Q CA -0.674 55.050 55.803 -0.132 0.000 0.810 64 Q CB 2.349 31.060 28.738 -0.044 0.000 1.264 64 Q HN 0.755 nan 8.270 nan 0.000 0.452 65 T N -1.843 112.631 114.554 -0.134 0.000 2.883 65 T HA 0.375 4.724 4.350 -0.000 0.000 0.284 65 T C 0.814 175.375 174.700 -0.233 0.000 1.041 65 T CA -0.778 61.201 62.100 -0.203 0.000 1.007 65 T CB 1.479 70.220 68.868 -0.212 0.000 1.220 65 T HN 0.665 nan 8.240 nan 0.000 0.552 66 R N -0.198 120.096 120.500 -0.343 0.000 2.103 66 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 66 R C 1.451 177.676 176.300 -0.124 0.000 1.142 66 R CA 1.969 57.907 56.100 -0.269 0.000 0.960 66 R CB -0.620 29.478 30.300 -0.337 0.000 0.858 66 R HN 0.747 nan 8.270 nan 0.000 0.439 67 H N -0.700 118.336 119.070 -0.057 0.000 2.566 67 H HA 0.315 4.871 4.556 -0.000 0.000 0.280 67 H C 0.957 176.260 175.328 -0.042 0.000 1.042 67 H CA 0.741 56.764 56.048 -0.042 0.000 1.168 67 H CB -0.198 29.543 29.762 -0.034 0.000 1.340 67 H HN 0.534 nan 8.280 nan 0.000 0.597 68 G N 0.002 108.809 108.800 0.012 0.000 2.409 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.421 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.421 68 G C -0.787 174.074 174.900 -0.064 0.000 1.259 68 G CA -0.450 44.643 45.100 -0.012 0.000 1.011 68 G HN 0.459 nan 8.290 nan 0.000 0.497 69 V N -0.573 119.294 119.914 -0.078 0.000 2.617 69 V HA 0.918 5.037 4.120 -0.000 0.000 0.298 69 V C 0.136 176.142 176.094 -0.147 0.000 1.048 69 V CA 0.101 62.293 62.300 -0.180 0.000 0.964 69 V CB 1.293 32.961 31.823 -0.257 0.000 1.004 69 V HN 1.932 nan 8.190 nan 0.000 0.466 70 I N 2.972 123.415 120.570 -0.211 0.000 2.918 70 I HA 0.606 4.776 4.170 -0.000 0.000 0.301 70 I C -0.933 175.096 176.117 -0.147 0.000 1.312 70 I CA -0.187 61.037 61.300 -0.126 0.000 1.007 70 I CB 2.450 40.410 38.000 -0.067 0.000 1.281 70 I HN 0.883 nan 8.210 nan 0.000 0.440 71 E N 3.944 124.110 120.200 -0.057 0.000 2.199 71 E HA 0.501 4.851 4.350 -0.000 0.000 0.265 71 E C -1.220 175.385 176.600 0.008 0.000 0.882 71 E CA -0.813 55.583 56.400 -0.007 0.000 0.759 71 E CB 1.816 31.555 29.700 0.065 0.000 1.148 71 E HN 0.592 nan 8.360 nan 0.000 0.412 72 S N 2.498 118.206 115.700 0.014 0.000 2.585 72 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 72 S C -0.241 174.373 174.600 0.023 0.000 1.241 72 S CA -0.908 57.301 58.200 0.015 0.000 1.041 72 S CB 1.343 64.549 63.200 0.011 0.000 0.987 72 S HN 0.423 nan 8.310 nan 0.000 0.512 73 E N 1.185 121.395 120.200 0.017 0.000 2.199 73 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 73 E C 0.224 176.830 176.600 0.010 0.000 0.899 73 E CA -1.148 55.262 56.400 0.017 0.000 0.772 73 E CB 1.819 31.529 29.700 0.016 0.000 1.155 73 E HN 0.763 nan 8.360 nan 0.000 0.408 74 G N 0.000 108.805 108.800 0.009 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.102 45.100 0.003 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000