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 2xfd_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSITVRARGV NGQESVSLQV GGTTVQTWTL TTAMQDYTAS TSLTGEIRVA DATA SEQUENCE FTNDATGRDV QVDYIVVNGQ TRQAENQSVN TGVWANNQcG GSGNSEWLHc DATA SEQUENCE NGYISFGNV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.022 0.000 1.280 2 N CA 0.000 53.060 53.050 0.016 0.000 0.885 2 N CB 0.000 38.497 38.487 0.016 0.000 1.341 3 S N 1.033 116.746 115.700 0.022 0.000 2.473 3 S HA 0.780 5.255 4.470 0.009 0.000 0.307 3 S C -0.869 173.748 174.600 0.029 0.000 1.094 3 S CA -0.558 57.659 58.200 0.029 0.000 1.070 3 S CB 0.329 63.542 63.200 0.022 0.000 1.019 3 S HN 0.384 nan 8.310 nan 0.000 0.480 4 I N 3.701 124.299 120.570 0.046 0.000 2.466 4 I HA 0.327 4.502 4.170 0.009 0.000 0.289 4 I C -0.441 175.707 176.117 0.051 0.000 1.026 4 I CA -0.502 60.821 61.300 0.038 0.000 1.078 4 I CB 2.500 40.526 38.000 0.043 0.000 1.249 4 I HN 0.441 nan 8.210 nan 0.000 0.429 5 T N 5.419 119.980 114.554 0.011 0.000 2.779 5 T HA 0.476 4.832 4.350 0.009 0.000 0.280 5 T C -0.248 174.416 174.700 -0.061 0.000 0.987 5 T CA -0.463 61.625 62.100 -0.021 0.000 0.966 5 T CB 1.819 70.677 68.868 -0.016 0.000 0.933 5 T HN 0.160 nan 8.240 nan 0.000 0.442 6 V N 4.051 123.893 119.914 -0.120 0.000 2.394 6 V HA 0.506 4.631 4.120 0.009 0.000 0.282 6 V C 0.281 176.259 176.094 -0.194 0.000 1.031 6 V CA -0.889 61.315 62.300 -0.160 0.000 0.881 6 V CB 1.351 33.102 31.823 -0.121 0.000 0.982 6 V HN 0.695 nan 8.190 nan 0.000 0.451 7 R N 3.526 123.826 120.500 -0.333 0.000 2.246 7 R HA 0.756 5.101 4.340 0.009 0.000 0.332 7 R C -0.526 175.572 176.300 -0.335 0.000 0.974 7 R CA 0.077 55.920 56.100 -0.428 0.000 0.837 7 R CB 1.086 30.823 30.300 -0.938 0.000 1.145 7 R HN 0.933 nan 8.270 nan 0.000 0.467 8 A N 3.996 126.710 122.820 -0.177 0.000 2.599 8 A HA 0.706 5.031 4.320 0.009 0.000 0.290 8 A C -1.484 176.025 177.584 -0.125 0.000 1.101 8 A CA -1.048 50.876 52.037 -0.189 0.000 0.674 8 A CB 1.439 20.319 19.000 -0.200 0.000 1.277 8 A HN 0.859 nan 8.150 nan 0.000 0.419 9 R N -0.039 120.346 120.500 -0.191 0.000 2.764 9 R HA 0.763 5.108 4.340 0.009 0.000 0.270 9 R C -0.025 176.160 176.300 -0.191 0.000 1.014 9 R CA -0.259 55.754 56.100 -0.145 0.000 0.904 9 R CB 1.331 31.554 30.300 -0.127 0.000 1.236 9 R HN 1.302 nan 8.270 nan 0.000 0.466 10 G N -0.297 108.429 108.800 -0.124 0.000 2.521 10 G HA2 0.420 4.385 3.960 0.009 0.000 0.323 10 G HA3 0.420 4.385 3.960 0.009 0.000 0.323 10 G C 0.629 175.507 174.900 -0.036 0.000 1.211 10 G CA -0.377 44.654 45.100 -0.114 0.000 0.979 10 G HN 0.619 nan 8.290 nan 0.000 0.490 11 V N -1.695 118.227 119.914 0.014 0.000 2.825 11 V HA 0.090 4.215 4.120 0.009 0.000 0.246 11 V C 1.476 177.601 176.094 0.052 0.000 1.068 11 V CA 1.559 63.902 62.300 0.072 0.000 1.088 11 V CB -0.164 31.741 31.823 0.137 0.000 0.733 11 V HN 0.658 nan 8.190 nan 0.000 0.468 12 N N 0.379 119.106 118.700 0.045 0.000 2.171 12 N HA 0.283 5.029 4.740 0.009 0.000 0.212 12 N C 1.412 176.944 175.510 0.037 0.000 1.184 12 N CA 0.765 53.840 53.050 0.043 0.000 0.888 12 N CB 0.874 39.391 38.487 0.050 0.000 1.038 12 N HN 0.916 nan 8.380 nan 0.000 0.517 13 G N 0.389 109.208 108.800 0.032 0.000 2.157 13 G HA2 -0.294 3.671 3.960 0.009 0.000 0.248 13 G HA3 -0.294 3.671 3.960 0.009 0.000 0.248 13 G C 0.550 175.477 174.900 0.044 0.000 0.979 13 G CA 0.473 45.592 45.100 0.032 0.000 0.650 13 G HN 0.471 nan 8.290 nan 0.000 0.529 14 Q N -0.304 119.530 119.800 0.056 0.000 2.281 14 Q HA 0.251 4.596 4.340 0.009 0.000 0.215 14 Q C 0.329 176.389 176.000 0.100 0.000 0.867 14 Q CA 0.004 55.849 55.803 0.071 0.000 0.940 14 Q CB 0.493 29.275 28.738 0.072 0.000 1.111 14 Q HN 0.636 nan 8.270 nan 0.000 0.513 15 E N 1.062 121.322 120.200 0.099 0.000 2.392 15 E HA 0.141 4.496 4.350 0.009 0.000 0.264 15 E C -0.676 176.004 176.600 0.133 0.000 1.024 15 E CA 0.118 56.614 56.400 0.160 0.000 0.903 15 E CB 1.121 30.815 29.700 -0.010 0.000 0.963 15 E HN -0.135 nan 8.360 nan 0.000 0.432 16 S N 1.768 117.605 115.700 0.229 0.000 2.454 16 S HA 0.600 5.075 4.470 0.009 0.000 0.306 16 S C -0.852 173.874 174.600 0.210 0.000 1.100 16 S CA -0.812 57.484 58.200 0.161 0.000 1.087 16 S CB 0.461 63.730 63.200 0.115 0.000 1.019 16 S HN 0.392 nan 8.310 nan 0.000 0.480 17 V N 2.280 122.271 119.914 0.128 0.000 2.864 17 V HA 0.879 5.005 4.120 0.009 0.000 0.314 17 V C -0.385 175.766 176.094 0.095 0.000 1.073 17 V CA -0.654 61.729 62.300 0.140 0.000 0.956 17 V CB 1.801 33.684 31.823 0.099 0.000 1.023 17 V HN 0.718 nan 8.190 nan 0.000 0.435 18 S N 3.294 119.043 115.700 0.082 0.000 2.502 18 S HA 0.680 5.155 4.470 0.009 0.000 0.304 18 S C -0.742 173.881 174.600 0.039 0.000 1.097 18 S CA -0.432 57.765 58.200 -0.004 0.000 1.045 18 S CB 1.393 64.584 63.200 -0.016 0.000 1.019 18 S HN 0.996 nan 8.310 nan 0.000 0.481 19 L N 4.251 125.465 121.223 -0.016 0.000 2.281 19 L HA 0.427 4.772 4.340 0.009 0.000 0.285 19 L C -0.440 176.418 176.870 -0.020 0.000 1.074 19 L CA 0.576 55.439 54.840 0.040 0.000 0.817 19 L CB 0.339 42.452 42.059 0.089 0.000 1.168 19 L HN 0.642 nan 8.230 nan 0.000 0.434 20 Q N 3.851 123.653 119.800 0.003 0.000 2.365 20 Q HA 0.716 5.062 4.340 0.009 0.000 0.269 20 Q C -1.471 174.519 176.000 -0.016 0.000 1.061 20 Q CA -0.965 54.822 55.803 -0.027 0.000 0.816 20 Q CB 2.978 31.686 28.738 -0.050 0.000 1.325 20 Q HN 0.482 nan 8.270 nan 0.000 0.446 21 V N 1.032 120.932 119.914 -0.023 0.000 2.482 21 V HA 0.475 4.601 4.120 0.009 0.000 0.295 21 V C 0.697 176.777 176.094 -0.024 0.000 1.026 21 V CA -0.031 62.261 62.300 -0.013 0.000 0.856 21 V CB 1.320 33.142 31.823 -0.002 0.000 1.001 21 V HN 1.068 nan 8.190 nan 0.000 0.424 22 G N 3.475 112.259 108.800 -0.027 0.000 2.203 22 G HA2 0.011 3.976 3.960 0.009 0.000 0.263 22 G HA3 0.011 3.976 3.960 0.009 0.000 0.263 22 G C 1.232 176.106 174.900 -0.042 0.000 1.012 22 G CA 1.002 46.084 45.100 -0.030 0.000 0.749 22 G HN 2.348 nan 8.290 nan 0.000 0.512 23 G N -2.718 106.045 108.800 -0.061 0.000 2.217 23 G HA2 -0.103 3.862 3.960 0.009 0.000 0.246 23 G HA3 -0.103 3.862 3.960 0.009 0.000 0.246 23 G C 0.429 175.299 174.900 -0.050 0.000 0.990 23 G CA 0.748 45.810 45.100 -0.064 0.000 0.627 23 G HN 1.672 nan 8.290 nan 0.000 0.522 24 T N 2.469 116.997 114.554 -0.043 0.000 2.794 24 T HA 0.494 4.850 4.350 0.009 0.000 0.296 24 T C 0.494 175.164 174.700 -0.050 0.000 0.949 24 T CA 0.480 62.555 62.100 -0.041 0.000 1.101 24 T CB 1.381 70.228 68.868 -0.034 0.000 0.905 24 T HN 0.201 nan 8.240 nan 0.000 0.516 25 T N 3.825 118.344 114.554 -0.057 0.000 2.769 25 T HA 0.110 4.465 4.350 0.009 0.000 0.293 25 T C 1.586 176.229 174.700 -0.095 0.000 0.931 25 T CA -0.390 61.663 62.100 -0.078 0.000 1.139 25 T CB 0.532 69.350 68.868 -0.083 0.000 0.881 25 T HN 0.375 nan 8.240 nan 0.000 0.532 26 V N 2.662 122.512 119.914 -0.107 0.000 2.446 26 V HA 0.067 4.193 4.120 0.009 0.000 0.244 26 V C 0.769 176.741 176.094 -0.203 0.000 1.039 26 V CA 1.099 63.330 62.300 -0.115 0.000 1.045 26 V CB -0.108 31.672 31.823 -0.071 0.000 0.681 26 V HN 0.747 nan 8.190 nan 0.000 0.459 27 Q N -0.371 119.222 119.800 -0.345 0.000 2.479 27 Q HA 0.439 4.784 4.340 0.009 0.000 0.276 27 Q C -0.783 174.757 176.000 -0.767 0.000 0.989 27 Q CA -0.282 55.150 55.803 -0.620 0.000 0.864 27 Q CB 2.011 30.212 28.738 -0.894 0.000 1.444 27 Q HN 0.399 nan 8.270 nan 0.000 0.388 28 T N -0.518 113.608 114.554 -0.713 0.000 2.885 28 T HA 0.871 5.227 4.350 0.009 0.000 0.285 28 T C -1.025 173.318 174.700 -0.595 0.000 1.019 28 T CA -0.499 61.298 62.100 -0.505 0.000 1.010 28 T CB 0.902 69.632 68.868 -0.230 0.000 1.022 28 T HN 0.425 nan 8.240 nan 0.000 0.466 29 W N 0.724 121.973 121.300 -0.086 0.000 3.032 29 W HA 0.414 5.080 4.660 0.009 0.000 0.335 29 W C -0.689 175.750 176.519 -0.133 0.000 1.154 29 W CA -0.814 56.453 57.345 -0.129 0.000 1.204 29 W CB 2.223 31.486 29.460 -0.328 0.000 1.416 29 W HN 0.639 nan 8.180 nan 0.000 0.521 30 T N 3.714 118.366 114.554 0.163 0.000 2.806 30 T HA 0.492 4.848 4.350 0.009 0.000 0.290 30 T C 0.368 175.091 174.700 0.038 0.000 0.966 30 T CA -0.406 61.745 62.100 0.086 0.000 1.060 30 T CB 0.879 69.802 68.868 0.092 0.000 0.927 30 T HN 0.037 nan 8.240 nan 0.000 0.485 31 L N 2.781 123.991 121.223 -0.021 0.000 2.399 31 L HA 0.528 4.873 4.340 0.009 0.000 0.265 31 L C 1.383 178.278 176.870 0.041 0.000 1.089 31 L CA -0.913 53.904 54.840 -0.038 0.000 0.802 31 L CB 1.029 43.016 42.059 -0.120 0.000 1.180 31 L HN 0.744 nan 8.230 nan 0.000 0.454 32 T N -3.787 110.811 114.554 0.073 0.000 2.893 32 T HA 0.189 4.545 4.350 0.009 0.000 0.279 32 T C 0.910 175.618 174.700 0.013 0.000 0.991 32 T CA 0.023 62.149 62.100 0.044 0.000 0.950 32 T CB 1.274 70.170 68.868 0.047 0.000 1.223 32 T HN 0.722 nan 8.240 nan 0.000 0.585 33 T N -2.236 112.323 114.554 0.010 0.000 3.129 33 T HA 0.502 4.858 4.350 0.009 0.000 0.251 33 T C 0.544 175.239 174.700 -0.008 0.000 1.117 33 T CA -0.118 61.984 62.100 0.003 0.000 1.034 33 T CB -0.528 68.348 68.868 0.015 0.000 0.968 33 T HN 0.972 nan 8.240 nan 0.000 0.526 34 A N 1.662 124.473 122.820 -0.015 0.000 2.413 34 A HA 0.751 5.076 4.320 0.009 0.000 0.307 34 A C 0.158 177.713 177.584 -0.049 0.000 1.087 34 A CA -1.060 50.959 52.037 -0.031 0.000 0.750 34 A CB 0.931 19.913 19.000 -0.028 0.000 1.296 34 A HN 0.255 nan 8.150 nan 0.000 0.423 35 M N 2.107 121.663 119.600 -0.073 0.000 2.260 35 M HA 0.164 4.650 4.480 0.009 0.000 0.348 35 M C -0.207 176.025 176.300 -0.113 0.000 1.342 35 M CA 0.966 56.203 55.300 -0.105 0.000 1.040 35 M CB -0.149 32.373 32.600 -0.130 0.000 1.810 35 M HN 0.665 nan 8.290 nan 0.000 0.453 36 Q N 1.347 121.069 119.800 -0.130 0.000 2.511 36 Q HA 0.440 4.786 4.340 0.009 0.000 0.289 36 Q C -1.393 174.371 176.000 -0.394 0.000 1.021 36 Q CA -0.767 54.873 55.803 -0.271 0.000 0.785 36 Q CB 2.009 30.521 28.738 -0.377 0.000 1.472 36 Q HN 0.493 nan 8.270 nan 0.000 0.411 37 D N 0.929 121.013 120.400 -0.526 0.000 2.177 37 D HA 0.453 5.099 4.640 0.009 0.000 0.247 37 D C -0.867 174.910 176.300 -0.873 0.000 1.063 37 D CA 0.160 53.860 54.000 -0.501 0.000 0.867 37 D CB 0.643 41.261 40.800 -0.304 0.000 1.168 37 D HN 0.240 nan 8.370 nan 0.000 0.445 38 Y N 0.235 120.201 120.300 -0.557 0.000 2.346 38 Y HA 0.362 4.928 4.550 0.025 0.000 0.332 38 Y C 0.218 175.735 175.900 -0.638 0.000 0.985 38 Y CA -0.705 56.825 58.100 -0.950 0.000 1.112 38 Y CB 2.119 39.396 38.460 -1.972 0.000 1.170 38 Y HN 0.036 nan 8.280 nan 0.000 0.447 39 T N 2.796 117.265 114.554 -0.140 0.000 2.841 39 T HA 0.891 5.246 4.350 0.009 0.000 0.283 39 T C -0.710 174.183 174.700 0.322 0.000 1.000 39 T CA -0.694 61.457 62.100 0.085 0.000 0.977 39 T CB 1.486 70.364 68.868 0.017 0.000 0.979 39 T HN 0.737 nan 8.240 nan 0.000 0.446 40 A N 2.020 125.020 122.820 0.301 0.000 2.566 40 A HA 0.899 5.225 4.320 0.009 0.000 0.292 40 A C -0.407 177.251 177.584 0.124 0.000 1.112 40 A CA -0.899 51.280 52.037 0.235 0.000 0.707 40 A CB 1.475 20.618 19.000 0.238 0.000 1.302 40 A HN 0.874 nan 8.150 nan 0.000 0.409 41 S N -0.281 115.467 115.700 0.079 0.000 2.578 41 S HA 0.886 5.361 4.470 0.009 0.000 0.301 41 S C -0.367 174.251 174.600 0.030 0.000 1.091 41 S CA -0.369 57.860 58.200 0.048 0.000 1.032 41 S CB 1.785 65.007 63.200 0.037 0.000 1.064 41 S HN 1.566 nan 8.310 nan 0.000 0.508 42 T N -0.036 114.531 114.554 0.022 0.000 2.942 42 T HA 0.469 4.824 4.350 0.009 0.000 0.327 42 T C -0.104 174.602 174.700 0.009 0.000 1.360 42 T CA -0.576 61.530 62.100 0.011 0.000 1.055 42 T CB 1.501 70.373 68.868 0.008 0.000 1.261 42 T HN 0.522 nan 8.240 nan 0.000 0.485 43 S N 2.586 118.289 115.700 0.004 0.000 2.556 43 S HA 0.344 4.819 4.470 0.009 0.000 0.216 43 S C 0.727 175.329 174.600 0.003 0.000 0.970 43 S CA -0.339 57.864 58.200 0.004 0.000 0.912 43 S CB -0.301 62.901 63.200 0.003 0.000 0.790 43 S HN 0.530 nan 8.310 nan 0.000 0.504 44 L N 1.785 123.009 121.223 0.002 0.000 2.452 44 L HA 0.205 4.550 4.340 0.009 0.000 0.267 44 L C 1.557 178.431 176.870 0.006 0.000 1.188 44 L CA 0.062 54.903 54.840 0.001 0.000 0.821 44 L CB 0.518 42.575 42.059 -0.004 0.000 1.102 44 L HN 0.203 nan 8.230 nan 0.000 0.470 45 T N -3.050 111.508 114.554 0.006 0.000 3.058 45 T HA 0.222 4.577 4.350 0.009 0.000 0.278 45 T C 0.673 175.381 174.700 0.014 0.000 0.974 45 T CA 0.117 62.224 62.100 0.011 0.000 0.893 45 T CB 0.344 69.218 68.868 0.010 0.000 1.138 45 T HN 0.633 nan 8.240 nan 0.000 0.529 46 G N 0.900 109.706 108.800 0.010 0.000 2.504 46 G HA2 0.400 4.366 3.960 0.009 0.000 0.257 46 G HA3 0.400 4.366 3.960 0.009 0.000 0.257 46 G C -0.576 174.335 174.900 0.018 0.000 1.451 46 G CA -0.741 44.365 45.100 0.010 0.000 1.059 46 G HN 0.506 nan 8.290 nan 0.000 0.550 47 E N -0.584 119.624 120.200 0.013 0.000 2.366 47 E HA 0.124 4.479 4.350 0.009 0.000 0.266 47 E C -0.210 176.408 176.600 0.030 0.000 1.015 47 E CA -0.156 56.259 56.400 0.025 0.000 0.906 47 E CB 0.251 29.954 29.700 0.006 0.000 0.979 47 E HN 0.184 nan 8.360 nan 0.000 0.443 48 I N 5.292 125.910 120.570 0.079 0.000 2.395 48 I HA 0.266 4.441 4.170 0.009 0.000 0.289 48 I C 0.423 176.644 176.117 0.175 0.000 1.023 48 I CA -0.172 61.193 61.300 0.109 0.000 1.350 48 I CB 0.943 39.022 38.000 0.132 0.000 1.409 48 I HN 0.413 nan 8.210 nan 0.000 0.507 49 R N 4.638 125.210 120.500 0.122 0.000 2.750 49 R HA 0.701 5.047 4.340 0.009 0.000 0.281 49 R C -1.458 174.972 176.300 0.216 0.000 0.972 49 R CA -0.930 55.272 56.100 0.170 0.000 0.912 49 R CB 2.692 32.924 30.300 -0.114 0.000 1.187 49 R HN 0.293 nan 8.270 nan 0.000 0.464 50 V N 2.005 122.126 119.914 0.346 0.000 2.357 50 V HA 0.568 4.693 4.120 0.009 0.000 0.284 50 V C -0.345 175.918 176.094 0.281 0.000 1.018 50 V CA -0.660 61.804 62.300 0.273 0.000 0.841 50 V CB 1.367 33.358 31.823 0.281 0.000 0.991 50 V HN 0.903 nan 8.190 nan 0.000 0.437 51 A N 5.241 128.198 122.820 0.227 0.000 2.330 51 A HA 0.820 5.145 4.320 0.009 0.000 0.327 51 A C -1.027 176.720 177.584 0.271 0.000 1.155 51 A CA -0.452 51.741 52.037 0.260 0.000 0.803 51 A CB 1.025 20.144 19.000 0.197 0.000 1.208 51 A HN 0.680 nan 8.150 nan 0.000 0.477 52 F N 3.257 123.268 119.950 0.102 0.000 2.410 52 F HA 0.500 5.024 4.527 -0.005 0.000 0.349 52 F C 1.090 176.931 175.800 0.068 0.000 1.117 52 F CA -0.109 57.933 58.000 0.069 0.000 1.104 52 F CB 1.652 40.692 39.000 0.066 0.000 1.122 52 F HN 0.545 nan 8.300 nan 0.000 0.483 53 T N 0.325 114.881 114.554 0.004 0.000 2.975 53 T HA 0.116 4.471 4.350 0.009 0.000 0.261 53 T C 0.345 174.907 174.700 -0.229 0.000 0.984 53 T CA 0.157 62.188 62.100 -0.114 0.000 0.911 53 T CB -0.321 68.545 68.868 -0.003 0.000 1.127 53 T HN 0.534 nan 8.240 nan 0.000 0.514 54 N N 1.009 119.515 118.700 -0.324 0.000 2.553 54 N HA 0.180 4.925 4.740 0.009 0.000 0.298 54 N C -0.929 174.408 175.510 -0.288 0.000 1.596 54 N CA -0.439 52.491 53.050 -0.200 0.000 0.910 54 N CB 0.053 38.534 38.487 -0.009 0.000 1.336 54 N HN 0.201 nan 8.380 nan 0.000 0.497 55 D N 1.142 121.127 120.400 -0.692 0.000 2.478 55 D HA 0.411 5.056 4.640 0.009 0.000 0.234 55 D C -0.296 175.942 176.300 -0.104 0.000 1.154 55 D CA 0.526 54.266 54.000 -0.432 0.000 0.874 55 D CB 0.842 41.372 40.800 -0.450 0.000 1.198 55 D HN 0.597 nan 8.370 nan 0.000 0.455 56 A N 1.818 124.653 122.820 0.025 0.000 2.511 56 A HA 0.477 4.803 4.320 0.009 0.000 0.293 56 A C -0.460 177.154 177.584 0.050 0.000 1.098 56 A CA -0.725 51.327 52.037 0.025 0.000 0.643 56 A CB 0.459 19.475 19.000 0.027 0.000 1.302 56 A HN 0.420 nan 8.150 nan 0.000 0.446 57 T N 1.185 115.753 114.554 0.023 0.000 2.891 57 T HA 0.394 4.749 4.350 0.009 0.000 0.296 57 T C 1.523 176.248 174.700 0.042 0.000 1.025 57 T CA 2.326 64.437 62.100 0.018 0.000 1.149 57 T CB 0.126 68.996 68.868 0.003 0.000 1.007 57 T HN 2.441 nan 8.240 nan 0.000 0.528 58 G N 3.497 112.322 108.800 0.042 0.000 2.179 58 G HA2 -0.262 3.703 3.960 0.009 0.000 0.260 58 G HA3 -0.262 3.703 3.960 0.009 0.000 0.260 58 G C 0.151 175.106 174.900 0.092 0.000 0.977 58 G CA -0.078 45.053 45.100 0.053 0.000 0.641 58 G HN 0.730 nan 8.290 nan 0.000 0.533 59 R N 0.864 121.451 120.500 0.145 0.000 2.387 59 R HA 0.633 4.978 4.340 0.009 0.000 0.314 59 R C -1.239 175.235 176.300 0.290 0.000 0.958 59 R CA -0.665 55.566 56.100 0.218 0.000 0.846 59 R CB 1.306 31.801 30.300 0.326 0.000 1.147 59 R HN 0.190 nan 8.270 nan 0.000 0.447 60 D N 1.221 121.682 120.400 0.101 0.000 2.609 60 D HA 0.307 4.953 4.640 0.009 0.000 0.239 60 D C -1.092 175.024 176.300 -0.307 0.000 1.229 60 D CA -0.492 53.501 54.000 -0.012 0.000 0.808 60 D CB 2.763 43.723 40.800 0.266 0.000 1.448 60 D HN 0.056 nan 8.370 nan 0.000 0.433 61 V N 1.058 120.675 119.914 -0.497 0.000 2.604 61 V HA 0.397 4.522 4.120 0.009 0.000 0.305 61 V C -0.395 175.388 176.094 -0.518 0.000 1.043 61 V CA -0.661 61.326 62.300 -0.522 0.000 0.888 61 V CB 2.072 33.481 31.823 -0.691 0.000 0.995 61 V HN 0.411 nan 8.190 nan 0.000 0.429 62 Q N 2.966 122.346 119.800 -0.701 0.000 2.341 62 Q HA 0.602 4.947 4.340 0.009 0.000 0.268 62 Q C -1.726 173.940 176.000 -0.557 0.000 1.013 62 Q CA -0.442 54.735 55.803 -1.042 0.000 0.798 62 Q CB 2.019 29.874 28.738 -1.472 0.000 1.253 62 Q HN 0.618 nan 8.270 nan 0.000 0.457 63 V N 4.561 124.227 119.914 -0.414 0.000 2.350 63 V HA 0.051 4.177 4.120 0.009 0.000 0.276 63 V C 0.664 176.641 176.094 -0.196 0.000 1.028 63 V CA -0.427 61.738 62.300 -0.226 0.000 0.860 63 V CB 1.281 33.079 31.823 -0.041 0.000 0.990 63 V HN 0.859 nan 8.190 nan 0.000 0.453 64 D N 3.583 123.834 120.400 -0.248 0.000 2.084 64 D HA -0.031 4.615 4.640 0.009 0.000 0.196 64 D C 0.153 176.464 176.300 0.018 0.000 0.985 64 D CA 1.890 55.779 54.000 -0.185 0.000 0.826 64 D CB 0.313 40.913 40.800 -0.333 0.000 0.978 64 D HN 0.673 nan 8.370 nan 0.000 0.456 65 Y N -1.670 118.635 120.300 0.007 0.000 2.741 65 Y HA 0.388 4.945 4.550 0.012 0.000 0.339 65 Y C -0.986 174.845 175.900 -0.115 0.000 1.226 65 Y CA -1.835 56.283 58.100 0.029 0.000 1.072 65 Y CB 0.314 38.784 38.460 0.016 0.000 1.331 65 Y HN -0.068 nan 8.280 nan 0.000 0.453 66 I N -0.131 120.463 120.570 0.040 0.000 2.957 66 I HA 0.958 5.133 4.170 0.009 0.000 0.310 66 I C -1.479 174.683 176.117 0.075 0.000 1.063 66 I CA -1.533 59.702 61.300 -0.108 0.000 1.033 66 I CB 2.411 40.078 38.000 -0.555 0.000 1.230 66 I HN 0.457 nan 8.210 nan 0.000 0.447 67 V N 3.880 123.815 119.914 0.035 0.000 2.483 67 V HA 0.434 4.559 4.120 0.009 0.000 0.297 67 V C -0.314 175.774 176.094 -0.010 0.000 1.027 67 V CA -0.605 61.704 62.300 0.014 0.000 0.855 67 V CB 1.566 33.407 31.823 0.030 0.000 0.995 67 V HN 0.561 nan 8.190 nan 0.000 0.424 68 V N 4.928 124.836 119.914 -0.010 0.000 2.326 68 V HA 0.441 4.566 4.120 0.009 0.000 0.281 68 V C 0.377 176.473 176.094 0.003 0.000 1.015 68 V CA -0.762 61.537 62.300 -0.002 0.000 0.823 68 V CB 1.046 32.873 31.823 0.006 0.000 1.009 68 V HN 0.985 nan 8.190 nan 0.000 0.436 69 N N 4.301 123.003 118.700 0.005 0.000 2.716 69 N HA -0.234 4.512 4.740 0.009 0.000 0.250 69 N C 1.242 176.751 175.510 -0.003 0.000 1.033 69 N CA 1.497 54.549 53.050 0.003 0.000 0.727 69 N CB -1.004 37.486 38.487 0.006 0.000 0.950 69 N HN 1.482 nan 8.380 nan 0.000 0.541 70 G N -0.898 107.897 108.800 -0.008 0.000 2.199 70 G HA2 -0.358 3.607 3.960 0.009 0.000 0.254 70 G HA3 -0.358 3.607 3.960 0.009 0.000 0.254 70 G C -0.167 174.717 174.900 -0.027 0.000 0.982 70 G CA 0.522 45.612 45.100 -0.017 0.000 0.632 70 G HN 0.633 nan 8.290 nan 0.000 0.529 71 Q N 1.485 121.273 119.800 -0.019 0.000 2.331 71 Q HA 0.523 4.868 4.340 0.009 0.000 0.257 71 Q C -0.283 175.697 176.000 -0.033 0.000 0.957 71 Q CA -0.198 55.592 55.803 -0.023 0.000 0.923 71 Q CB 0.537 29.273 28.738 -0.002 0.000 1.212 71 Q HN 0.203 nan 8.270 nan 0.000 0.443 72 T N 4.965 119.474 114.554 -0.075 0.000 2.870 72 T HA 0.251 4.606 4.350 0.009 0.000 0.300 72 T C -0.322 174.363 174.700 -0.025 0.000 0.989 72 T CA 0.056 62.085 62.100 -0.119 0.000 1.139 72 T CB 0.276 68.967 68.868 -0.294 0.000 0.920 72 T HN 0.471 nan 8.240 nan 0.000 0.537 73 R N 3.166 123.702 120.500 0.060 0.000 2.371 73 R HA 0.229 4.574 4.340 0.009 0.000 0.312 73 R C -0.347 176.134 176.300 0.301 0.000 0.980 73 R CA -0.914 55.294 56.100 0.180 0.000 0.867 73 R CB 1.207 31.665 30.300 0.264 0.000 1.163 73 R HN 0.510 nan 8.270 nan 0.000 0.492 74 Q N 1.467 121.401 119.800 0.225 0.000 2.337 74 Q HA 0.076 4.421 4.340 0.009 0.000 0.270 74 Q C 1.040 177.217 176.000 0.296 0.000 1.002 74 Q CA 0.131 56.086 55.803 0.253 0.000 0.888 74 Q CB 1.409 30.232 28.738 0.142 0.000 1.222 74 Q HN 0.768 nan 8.270 nan 0.000 0.400 75 A N 3.756 126.772 122.820 0.326 0.000 1.908 75 A HA -0.215 4.110 4.320 0.009 0.000 0.218 75 A C 1.614 179.202 177.584 0.006 0.000 1.181 75 A CA 1.781 53.919 52.037 0.168 0.000 0.627 75 A CB -0.258 18.856 19.000 0.190 0.000 0.818 75 A HN 0.805 nan 8.150 nan 0.000 0.445 76 E N 0.077 120.307 120.200 0.051 0.000 2.409 76 E HA -0.145 4.211 4.350 0.009 0.000 0.198 76 E C 0.341 176.954 176.600 0.021 0.000 1.024 76 E CA 0.973 57.395 56.400 0.036 0.000 0.861 76 E CB -0.544 29.192 29.700 0.060 0.000 0.788 76 E HN 0.530 nan 8.360 nan 0.000 0.521 77 N N 1.023 119.738 118.700 0.024 0.000 2.336 77 N HA 0.005 4.751 4.740 0.009 0.000 0.189 77 N C -0.168 175.328 175.510 -0.023 0.000 1.113 77 N CA 0.313 53.372 53.050 0.014 0.000 0.858 77 N CB 0.298 38.809 38.487 0.040 0.000 0.970 77 N HN 0.162 nan 8.380 nan 0.000 0.471 78 Q N -0.227 119.523 119.800 -0.083 0.000 2.278 78 Q HA 0.318 4.663 4.340 0.009 0.000 0.257 78 Q C 0.770 176.712 176.000 -0.097 0.000 0.928 78 Q CA -0.155 55.562 55.803 -0.143 0.000 0.932 78 Q CB 1.594 30.110 28.738 -0.369 0.000 1.221 78 Q HN -0.031 nan 8.270 nan 0.000 0.434 79 S N 0.620 116.282 115.700 -0.064 0.000 2.423 79 S HA -0.005 4.470 4.470 0.009 0.000 0.231 79 S C 0.889 175.460 174.600 -0.048 0.000 1.014 79 S CA 0.389 58.565 58.200 -0.041 0.000 0.965 79 S CB 0.367 63.554 63.200 -0.022 0.000 0.785 79 S HN 0.397 nan 8.310 nan 0.000 0.495 80 V N 3.402 123.281 119.914 -0.059 0.000 2.347 80 V HA 0.484 4.609 4.120 0.009 0.000 0.280 80 V C -0.322 175.713 176.094 -0.099 0.000 1.021 80 V CA -0.707 61.560 62.300 -0.056 0.000 0.847 80 V CB 1.225 33.051 31.823 0.006 0.000 0.990 80 V HN 0.250 nan 8.190 nan 0.000 0.444 81 N N 3.067 121.694 118.700 -0.122 0.000 2.581 81 N HA 0.140 4.885 4.740 0.009 0.000 0.279 81 N C 0.677 176.092 175.510 -0.158 0.000 1.124 81 N CA 0.131 53.104 53.050 -0.129 0.000 0.833 81 N CB 2.304 40.758 38.487 -0.054 0.000 1.338 81 N HN 0.664 nan 8.380 nan 0.000 0.533 82 T N -0.903 113.464 114.554 -0.311 0.000 3.100 82 T HA 0.167 4.523 4.350 0.009 0.000 0.253 82 T C 1.363 176.010 174.700 -0.089 0.000 1.118 82 T CA 0.826 62.767 62.100 -0.266 0.000 1.058 82 T CB 0.181 68.761 68.868 -0.480 0.000 0.953 82 T HN 0.347 nan 8.240 nan 0.000 0.515 83 G N 0.647 109.444 108.800 -0.005 0.000 2.833 83 G HA2 0.295 4.260 3.960 0.009 0.000 0.210 83 G HA3 0.295 4.260 3.960 0.009 0.000 0.210 83 G C 0.369 175.417 174.900 0.246 0.000 1.139 83 G CA -0.049 45.136 45.100 0.143 0.000 0.771 83 G HN 0.492 nan 8.290 nan 0.000 0.535 84 V N 1.483 121.521 119.914 0.207 0.000 2.673 84 V HA 0.173 4.298 4.120 0.009 0.000 0.303 84 V C -0.215 176.117 176.094 0.398 0.000 1.046 84 V CA -0.834 61.678 62.300 0.353 0.000 1.126 84 V CB 0.866 32.833 31.823 0.240 0.000 0.934 84 V HN 0.331 nan 8.190 nan 0.000 0.487 85 W N 8.071 129.597 121.300 0.376 0.000 2.387 85 W HA 0.628 5.293 4.660 0.007 0.000 0.310 85 W C -0.385 176.133 176.519 -0.001 0.000 1.181 85 W CA -0.238 57.135 57.345 0.047 0.000 1.333 85 W CB 0.931 30.262 29.460 -0.215 0.000 1.286 85 W HN 0.854 nan 8.180 nan 0.000 0.455 86 A N 5.165 127.752 122.820 -0.388 0.000 2.517 86 A HA 0.268 4.594 4.320 0.009 0.000 0.297 86 A C 0.152 177.498 177.584 -0.396 0.000 1.050 86 A CA -0.451 51.423 52.037 -0.272 0.000 0.694 86 A CB 0.923 19.864 19.000 -0.098 0.000 1.277 86 A HN 0.809 nan 8.150 nan 0.000 0.400 87 N N 1.464 119.987 118.700 -0.294 0.000 2.740 87 N HA -0.244 4.502 4.740 0.009 0.000 0.248 87 N C 0.013 175.285 175.510 -0.397 0.000 1.062 87 N CA 0.975 53.870 53.050 -0.260 0.000 0.704 87 N CB -0.964 37.413 38.487 -0.183 0.000 0.968 87 N HN 0.960 nan 8.380 nan 0.000 0.547 88 N N -0.753 117.601 118.700 -0.577 0.000 2.714 88 N HA -0.276 4.469 4.740 0.009 0.000 0.250 88 N C -0.699 174.173 175.510 -1.065 0.000 1.117 88 N CA 1.625 54.288 53.050 -0.647 0.000 0.719 88 N CB -0.699 37.695 38.487 -0.155 0.000 1.081 88 N HN 0.876 nan 8.380 nan 0.000 0.557 89 Q N -2.247 116.658 119.800 -1.491 0.000 2.575 89 Q HA 0.541 4.886 4.340 0.009 0.000 0.290 89 Q C -1.268 174.273 176.000 -0.765 0.000 0.963 89 Q CA -0.996 54.178 55.803 -1.048 0.000 0.783 89 Q CB 0.996 29.473 28.738 -0.434 0.000 1.467 89 Q HN 0.127 nan 8.270 nan 0.000 0.402 90 c N 1.192 119.675 118.600 -0.196 0.000 2.632 90 c HA 0.591 5.166 4.570 0.009 0.000 0.415 90 c C 1.556 175.622 174.090 -0.039 0.000 1.332 90 c CA 1.410 57.777 56.329 0.063 0.000 1.874 90 c CB -0.659 41.959 42.510 0.179 0.000 2.596 90 c HN 1.149 nan 8.230 nan 0.000 0.590 91 G N 2.851 111.639 108.800 -0.019 0.000 2.160 91 G HA2 -0.179 3.786 3.960 0.009 0.000 0.251 91 G HA3 -0.179 3.786 3.960 0.009 0.000 0.251 91 G C 0.878 175.724 174.900 -0.090 0.000 1.008 91 G CA 0.453 45.519 45.100 -0.058 0.000 0.724 91 G HN 1.260 nan 8.290 nan 0.000 0.514 92 G N -1.085 107.634 108.800 -0.136 0.000 2.598 92 G HA2 0.401 4.366 3.960 0.009 0.000 0.215 92 G HA3 0.401 4.366 3.960 0.009 0.000 0.215 92 G C 0.672 175.510 174.900 -0.103 0.000 1.131 92 G CA 1.742 46.748 45.100 -0.156 0.000 0.785 92 G HN 1.358 nan 8.290 nan 0.000 0.539 93 S N -2.830 112.828 115.700 -0.069 0.000 2.727 93 S HA 0.684 5.160 4.470 0.009 0.000 0.278 93 S C 0.029 174.612 174.600 -0.028 0.000 1.186 93 S CA 0.039 58.212 58.200 -0.044 0.000 0.836 93 S CB 1.013 64.193 63.200 -0.034 0.000 1.186 93 S HN 0.476 nan 8.310 nan 0.000 0.499 94 G N 0.124 108.912 108.800 -0.021 0.000 2.971 94 G HA2 0.527 4.492 3.960 0.009 0.000 0.235 94 G HA3 0.527 4.492 3.960 0.009 0.000 0.235 94 G C -0.989 173.910 174.900 -0.002 0.000 1.351 94 G CA -0.555 44.532 45.100 -0.021 0.000 1.039 94 G HN 0.975 nan 8.290 nan 0.000 0.563 95 N N -1.335 117.357 118.700 -0.013 0.000 2.696 95 N HA -0.135 4.610 4.740 0.009 0.000 0.256 95 N C -0.561 174.972 175.510 0.038 0.000 1.031 95 N CA 1.099 54.150 53.050 0.002 0.000 0.730 95 N CB -0.794 37.699 38.487 0.009 0.000 0.894 95 N HN 0.576 nan 8.380 nan 0.000 0.544 96 S N -1.150 114.576 115.700 0.043 0.000 2.546 96 S HA 0.342 4.817 4.470 0.009 0.000 0.274 96 S C 0.604 175.241 174.600 0.062 0.000 1.121 96 S CA -0.814 57.451 58.200 0.109 0.000 0.887 96 S CB 1.441 64.747 63.200 0.177 0.000 1.094 96 S HN 0.247 nan 8.310 nan 0.000 0.474 97 E N 1.462 121.689 120.200 0.046 0.000 2.338 97 E HA -0.032 4.323 4.350 0.009 0.000 0.197 97 E C -0.642 175.791 176.600 -0.279 0.000 1.007 97 E CA 0.730 57.045 56.400 -0.140 0.000 0.849 97 E CB 0.192 29.727 29.700 -0.275 0.000 0.774 97 E HN 0.567 nan 8.360 nan 0.000 0.506 98 W N 0.782 122.032 121.300 -0.082 0.000 2.438 98 W HA 0.385 5.048 4.660 0.005 0.000 0.324 98 W C -0.397 175.992 176.519 -0.216 0.000 1.119 98 W CA -0.504 56.700 57.345 -0.235 0.000 1.221 98 W CB 0.771 30.000 29.460 -0.384 0.000 1.253 98 W HN -0.149 nan 8.180 nan 0.000 0.555 99 L N 4.738 125.943 121.223 -0.029 0.000 2.353 99 L HA 0.252 4.597 4.340 0.009 0.000 0.270 99 L C 0.832 177.775 176.870 0.121 0.000 1.003 99 L CA -0.645 54.246 54.840 0.085 0.000 0.862 99 L CB 0.844 42.986 42.059 0.138 0.000 1.221 99 L HN 0.646 nan 8.230 nan 0.000 0.430 100 H N 0.519 119.816 119.070 0.378 0.000 2.399 100 H HA 0.121 4.682 4.556 0.009 0.000 0.300 100 H C 0.546 176.117 175.328 0.406 0.000 1.048 100 H CA 0.302 56.559 56.048 0.350 0.000 1.370 100 H CB 0.552 30.470 29.762 0.260 0.000 1.428 100 H HN 0.473 nan 8.280 nan 0.000 0.534 101 c N 1.885 120.771 118.600 0.475 0.000 2.349 101 c HA 0.253 4.828 4.570 0.009 0.000 0.361 101 c C 0.792 174.997 174.090 0.192 0.000 1.189 101 c CA -1.230 55.268 56.329 0.282 0.000 2.155 101 c CB 0.877 43.539 42.510 0.254 0.000 2.336 101 c HN 0.405 nan 8.230 nan 0.000 0.540 102 N N 1.178 119.835 118.700 -0.073 0.000 2.356 102 N HA 0.437 5.182 4.740 0.009 0.000 0.252 102 N C 0.336 175.877 175.510 0.052 0.000 1.241 102 N CA 1.211 54.182 53.050 -0.131 0.000 0.861 102 N CB 0.295 38.683 38.487 -0.166 0.000 1.075 102 N HN 1.115 nan 8.380 nan 0.000 0.461 103 G N 0.403 109.273 108.800 0.117 0.000 2.343 103 G HA2 0.344 4.310 3.960 0.009 0.000 0.289 103 G HA3 0.344 4.310 3.960 0.009 0.000 0.289 103 G C -2.142 172.875 174.900 0.195 0.000 1.295 103 G CA -0.823 44.336 45.100 0.100 0.000 0.869 103 G HN 0.560 nan 8.290 nan 0.000 0.522 104 Y N -1.675 118.690 120.300 0.109 0.000 2.615 104 Y HA 0.839 5.390 4.550 0.003 0.000 0.341 104 Y C -0.727 175.214 175.900 0.069 0.000 1.089 104 Y CA -1.742 56.422 58.100 0.107 0.000 1.049 104 Y CB 1.365 39.881 38.460 0.094 0.000 1.296 104 Y HN 0.560 nan 8.280 nan 0.000 0.470 105 I N 2.447 123.187 120.570 0.283 0.000 2.354 105 I HA 0.371 4.546 4.170 0.009 0.000 0.292 105 I C -0.158 176.055 176.117 0.160 0.000 0.989 105 I CA -0.778 60.571 61.300 0.081 0.000 1.188 105 I CB 1.872 39.821 38.000 -0.087 0.000 1.342 105 I HN 0.706 nan 8.210 nan 0.000 0.457 106 S N 5.004 120.743 115.700 0.064 0.000 2.480 106 S HA 0.469 4.944 4.470 0.009 0.000 0.286 106 S C -0.030 174.470 174.600 -0.168 0.000 1.180 106 S CA -0.344 57.906 58.200 0.084 0.000 1.075 106 S CB 0.334 63.630 63.200 0.158 0.000 0.996 106 S HN 0.445 nan 8.310 nan 0.000 0.487 107 F N 3.586 123.587 119.950 0.085 0.000 2.668 107 F HA 0.431 4.961 4.527 0.005 0.000 0.301 107 F C 1.447 177.277 175.800 0.050 0.000 1.106 107 F CA 0.370 58.410 58.000 0.066 0.000 1.289 107 F CB 0.173 39.213 39.000 0.066 0.000 1.006 107 F HN 0.962 nan 8.300 nan 0.000 0.535 108 G N 1.057 109.953 108.800 0.159 0.000 2.782 108 G HA2 -0.264 3.701 3.960 0.009 0.000 0.228 108 G HA3 -0.264 3.701 3.960 0.009 0.000 0.228 108 G C -0.444 174.518 174.900 0.102 0.000 1.372 108 G CA -0.854 44.310 45.100 0.106 0.000 0.862 108 G HN 0.361 nan 8.290 nan 0.000 0.547 109 N N -0.913 117.828 118.700 0.068 0.000 2.482 109 N HA 0.364 5.109 4.740 0.009 0.000 0.260 109 N C 1.186 176.729 175.510 0.054 0.000 1.236 109 N CA -0.355 52.727 53.050 0.053 0.000 0.938 109 N CB 0.910 39.419 38.487 0.036 0.000 1.128 109 N HN 0.573 nan 8.380 nan 0.000 0.448 110 V N 0.000 119.940 119.914 0.043 0.000 2.409 110 V HA 0.000 4.125 4.120 0.009 0.000 0.244 110 V CA 0.000 62.322 62.300 0.036 0.000 1.235 110 V CB 0.000 31.838 31.823 0.026 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556