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 2bs6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWGGNG WTKSAYTA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 S N 0.423 116.121 115.700 -0.004 0.000 2.618 2 S HA 0.842 5.313 4.470 0.001 0.000 0.277 2 S C 0.073 174.670 174.600 -0.006 0.000 1.138 2 S CA -0.340 57.855 58.200 -0.008 0.000 0.844 2 S CB 0.801 63.995 63.200 -0.011 0.000 1.127 2 S HN 2.187 nan 8.310 nan 0.000 0.474 3 V N -0.314 119.594 119.914 -0.011 0.000 3.432 3 V HA 0.508 4.629 4.120 0.001 0.000 0.304 3 V C -0.003 176.089 176.094 -0.003 0.000 1.107 3 V CA -0.207 62.088 62.300 -0.008 0.000 1.153 3 V CB 0.509 32.322 31.823 -0.017 0.000 1.072 3 V HN 1.050 nan 8.190 nan 0.000 0.485 4 Q N 1.594 121.398 119.800 0.007 0.000 2.304 4 Q HA 0.492 4.833 4.340 0.001 0.000 0.270 4 Q C -0.689 175.326 176.000 0.023 0.000 1.035 4 Q CA -0.209 55.603 55.803 0.015 0.000 0.781 4 Q CB 2.098 30.850 28.738 0.025 0.000 1.261 4 Q HN 1.199 nan 8.270 nan 0.000 0.444 5 T N 0.161 114.728 114.554 0.021 0.000 2.942 5 T HA 0.970 5.321 4.350 0.001 0.000 0.289 5 T C -0.641 174.095 174.700 0.060 0.000 1.044 5 T CA -0.558 61.562 62.100 0.033 0.000 1.023 5 T CB 1.887 70.754 68.868 -0.003 0.000 1.123 5 T HN 0.618 nan 8.240 nan 0.000 0.512 6 A N 0.280 123.162 122.820 0.103 0.000 2.515 6 A HA 0.941 5.261 4.320 0.001 0.000 0.298 6 A C -0.698 176.997 177.584 0.186 0.000 1.059 6 A CA -0.720 51.395 52.037 0.130 0.000 0.698 6 A CB 1.411 20.486 19.000 0.126 0.000 1.289 6 A HN 1.683 nan 8.150 nan 0.000 0.404 7 A N 0.363 123.282 122.820 0.164 0.000 2.475 7 A HA 0.946 5.266 4.320 0.001 0.000 0.301 7 A C -0.429 177.276 177.584 0.201 0.000 1.059 7 A CA -0.215 51.927 52.037 0.174 0.000 0.710 7 A CB 1.818 20.878 19.000 0.099 0.000 1.288 7 A HN 1.559 nan 8.150 nan 0.000 0.408 8 T N -0.018 114.682 114.554 0.243 0.000 2.883 8 T HA 0.789 5.140 4.350 0.001 0.000 0.301 8 T C -0.864 173.987 174.700 0.251 0.000 1.158 8 T CA 0.299 62.560 62.100 0.268 0.000 1.007 8 T CB 1.343 70.414 68.868 0.338 0.000 1.186 8 T HN 1.979 nan 8.240 nan 0.000 0.499 9 S N 1.432 117.291 115.700 0.265 0.000 2.570 9 S HA 0.882 5.353 4.470 0.001 0.000 0.270 9 S C -1.763 173.032 174.600 0.325 0.000 1.149 9 S CA -1.026 57.247 58.200 0.121 0.000 0.837 9 S CB 1.357 64.559 63.200 0.003 0.000 1.124 9 S HN 1.063 nan 8.310 nan 0.000 0.465 10 W N -0.223 121.111 121.300 0.058 0.000 3.118 10 W HA 0.813 5.473 4.660 0.000 0.000 0.328 10 W C 0.260 176.808 176.519 0.048 0.000 1.239 10 W CA -0.270 57.108 57.345 0.056 0.000 1.176 10 W CB 0.234 29.723 29.460 0.048 0.000 1.433 10 W HN 1.743 nan 8.180 nan 0.000 0.562 11 G N 0.865 109.830 108.800 0.274 0.000 2.645 11 G HA2 -0.028 3.933 3.960 0.001 0.000 0.246 11 G HA3 -0.028 3.933 3.960 0.001 0.000 0.246 11 G C 0.538 175.474 174.900 0.061 0.000 1.322 11 G CA 1.438 46.629 45.100 0.151 0.000 0.898 11 G HN 1.771 nan 8.290 nan 0.000 0.573 12 T N -2.876 111.702 114.554 0.039 0.000 3.040 12 T HA 0.440 4.791 4.350 0.001 0.000 0.266 12 T C 2.135 176.839 174.700 0.006 0.000 1.005 12 T CA 1.342 63.456 62.100 0.023 0.000 0.906 12 T CB 0.579 69.466 68.868 0.031 0.000 1.082 12 T HN 0.922 nan 8.240 nan 0.000 0.531 13 V N 2.819 122.727 119.914 -0.010 0.000 2.255 13 V HA 0.036 4.157 4.120 0.001 0.000 0.247 13 V C -0.414 175.703 176.094 0.038 0.000 1.051 13 V CA 1.429 63.727 62.300 -0.003 0.000 1.018 13 V CB -1.425 30.372 31.823 -0.043 0.000 0.641 13 V HN 0.591 nan 8.190 nan 0.000 0.445 14 P HA 0.321 nan 4.420 nan 0.000 0.289 14 P C -0.899 176.284 177.300 -0.195 0.000 1.300 14 P CA -0.291 62.746 63.100 -0.105 0.000 0.828 14 P CB 1.450 33.080 31.700 -0.117 0.000 1.235 15 S N -0.461 114.894 115.700 -0.575 0.000 2.508 15 S HA 0.545 5.016 4.470 0.001 0.000 0.284 15 S C 0.229 174.301 174.600 -0.880 0.000 1.192 15 S CA -0.439 57.236 58.200 -0.876 0.000 1.070 15 S CB -0.117 62.186 63.200 -1.496 0.000 1.004 15 S HN 0.229 nan 8.310 nan 0.000 0.493 16 I N 2.945 123.200 120.570 -0.525 0.000 2.608 16 I HA 0.553 4.724 4.170 0.001 0.000 0.295 16 I C -0.379 175.648 176.117 -0.150 0.000 1.049 16 I CA -0.936 60.204 61.300 -0.267 0.000 1.063 16 I CB 1.631 39.596 38.000 -0.059 0.000 1.248 16 I HN 0.250 nan 8.210 nan 0.000 0.424 17 R N 4.554 125.064 120.500 0.016 0.000 2.513 17 R HA 0.643 4.983 4.340 0.001 0.000 0.301 17 R C -1.374 174.884 176.300 -0.070 0.000 0.968 17 R CA -0.864 55.222 56.100 -0.024 0.000 0.872 17 R CB 2.332 32.695 30.300 0.104 0.000 1.177 17 R HN 0.338 nan 8.270 nan 0.000 0.444 18 V N 4.614 124.393 119.914 -0.225 0.000 2.409 18 V HA 0.425 4.545 4.120 0.001 0.000 0.291 18 V C -0.902 174.918 176.094 -0.457 0.000 1.020 18 V CA -0.847 61.327 62.300 -0.209 0.000 0.848 18 V CB 1.242 32.976 31.823 -0.149 0.000 0.990 18 V HN 0.541 nan 8.190 nan 0.000 0.430 19 Y N 1.912 122.189 120.300 -0.037 0.000 2.360 19 Y HA 0.650 5.201 4.550 0.001 0.000 0.337 19 Y C 0.700 176.576 175.900 -0.040 0.000 1.039 19 Y CA -0.578 57.486 58.100 -0.059 0.000 1.109 19 Y CB 2.088 40.474 38.460 -0.123 0.000 1.201 19 Y HN 0.523 nan 8.280 nan 0.000 0.458 20 T N 2.518 117.118 114.554 0.076 0.000 2.840 20 T HA 0.628 4.979 4.350 0.001 0.000 0.287 20 T C -0.560 174.170 174.700 0.051 0.000 0.991 20 T CA -0.796 61.325 62.100 0.035 0.000 0.964 20 T CB 1.018 69.873 68.868 -0.022 0.000 0.954 20 T HN 0.733 nan 8.240 nan 0.000 0.438 21 A N 3.755 126.605 122.820 0.049 0.000 2.302 21 A HA 0.670 4.990 4.320 0.001 0.000 0.295 21 A C 0.143 177.739 177.584 0.019 0.000 1.235 21 A CA -0.466 51.596 52.037 0.041 0.000 0.876 21 A CB -0.021 19.009 19.000 0.049 0.000 1.133 21 A HN 0.636 nan 8.150 nan 0.000 0.533 22 N N 2.394 121.099 118.700 0.010 0.000 2.533 22 N HA 0.153 4.894 4.740 0.001 0.000 0.289 22 N C -0.405 175.104 175.510 -0.002 0.000 1.103 22 N CA -0.283 52.767 53.050 -0.001 0.000 0.877 22 N CB 0.761 39.241 38.487 -0.011 0.000 1.419 22 N HN 0.616 nan 8.380 nan 0.000 0.517 23 N N 3.220 121.921 118.700 0.001 0.000 2.725 23 N HA -0.190 4.551 4.740 0.001 0.000 0.251 23 N C 0.715 176.227 175.510 0.003 0.000 1.031 23 N CA 2.095 55.146 53.050 0.001 0.000 0.720 23 N CB -1.279 37.206 38.487 -0.004 0.000 0.930 23 N HN 1.086 nan 8.380 nan 0.000 0.543 24 G N -1.222 107.584 108.800 0.010 0.000 2.162 24 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 24 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 24 G C -0.158 174.746 174.900 0.006 0.000 0.976 24 G CA 0.829 45.938 45.100 0.014 0.000 0.655 24 G HN 0.664 nan 8.290 nan 0.000 0.533 25 K N -0.255 120.143 120.400 -0.004 0.000 2.378 25 K HA 0.699 5.019 4.320 0.001 0.000 0.252 25 K C -0.390 176.204 176.600 -0.010 0.000 0.931 25 K CA -0.908 55.363 56.287 -0.026 0.000 0.794 25 K CB 2.203 34.677 32.500 -0.043 0.000 1.181 25 K HN 0.164 nan 8.250 nan 0.000 0.425 26 I N 2.349 122.910 120.570 -0.015 0.000 2.354 26 I HA 0.255 4.426 4.170 0.001 0.000 0.292 26 I C 0.317 176.462 176.117 0.047 0.000 0.989 26 I CA -0.424 60.917 61.300 0.067 0.000 1.188 26 I CB 1.747 39.870 38.000 0.205 0.000 1.342 26 I HN 0.718 nan 8.210 nan 0.000 0.457 27 T N 1.435 116.034 114.554 0.075 0.000 2.888 27 T HA 0.597 4.947 4.350 0.001 0.000 0.288 27 T C -0.815 173.918 174.700 0.054 0.000 1.063 27 T CA -0.862 61.266 62.100 0.045 0.000 1.010 27 T CB 2.502 71.356 68.868 -0.022 0.000 1.214 27 T HN 0.628 nan 8.240 nan 0.000 0.533 28 E N 0.170 120.354 120.200 -0.027 0.000 2.275 28 E HA 0.426 4.777 4.350 0.001 0.000 0.270 28 E C -1.129 175.358 176.600 -0.187 0.000 0.882 28 E CA -0.922 55.349 56.400 -0.214 0.000 0.758 28 E CB 1.284 30.885 29.700 -0.165 0.000 1.195 28 E HN 0.441 nan 8.360 nan 0.000 0.419 29 R N 2.306 122.666 120.500 -0.232 0.000 2.637 29 R HA 0.571 4.911 4.340 0.001 0.000 0.291 29 R C -1.017 175.277 176.300 -0.011 0.000 0.963 29 R CA -0.578 55.463 56.100 -0.098 0.000 0.901 29 R CB 1.524 31.769 30.300 -0.091 0.000 1.160 29 R HN 0.565 nan 8.270 nan 0.000 0.457 30 C N 2.042 121.270 119.300 -0.121 0.000 2.547 30 C HA 0.543 5.004 4.460 0.001 0.000 0.313 30 C C -0.754 173.909 174.990 -0.546 0.000 1.191 30 C CA -1.119 57.621 59.018 -0.462 0.000 1.474 30 C CB 1.741 28.759 27.740 -1.203 0.000 2.081 30 C HN 0.795 nan 8.230 nan 0.000 0.476 31 W N 3.296 124.076 121.300 -0.867 0.000 2.619 31 W HA 0.374 5.035 4.660 0.001 0.000 0.327 31 W C -1.103 175.076 176.519 -0.566 0.000 1.027 31 W CA -0.164 56.576 57.345 -1.009 0.000 1.233 31 W CB 1.558 30.007 29.460 -1.685 0.000 1.370 31 W HN 0.762 nan 8.180 nan 0.000 0.453 32 D N 3.242 123.178 120.400 -0.773 0.000 2.538 32 D HA 0.235 4.875 4.640 0.001 0.000 0.231 32 D C 1.430 177.307 176.300 -0.705 0.000 1.229 32 D CA 0.399 54.068 54.000 -0.551 0.000 0.828 32 D CB 0.938 41.595 40.800 -0.239 0.000 1.035 32 D HN 0.798 nan 8.370 nan 0.000 0.495 33 G N 1.794 109.770 108.800 -1.373 0.000 2.184 33 G HA2 -0.247 3.714 3.960 0.001 0.000 0.206 33 G HA3 -0.247 3.714 3.960 0.001 0.000 0.206 33 G C 0.651 175.027 174.900 -0.874 0.000 0.995 33 G CA -0.201 44.417 45.100 -0.804 0.000 0.651 33 G HN 0.255 nan 8.290 nan 0.000 0.511 34 K N 0.106 119.798 120.400 -1.180 0.000 3.365 34 K HA 0.517 4.837 4.320 0.001 0.000 0.187 34 K C 0.328 176.541 176.600 -0.644 0.000 1.062 34 K CA 0.402 56.271 56.287 -0.695 0.000 0.882 34 K CB 0.130 32.398 32.500 -0.386 0.000 0.750 34 K HN 1.730 nan 8.250 nan 0.000 0.479 35 G N 1.081 109.274 108.800 -1.012 0.000 2.617 35 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 35 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 35 G C -1.488 173.314 174.900 -0.164 0.000 1.214 35 G CA -1.082 43.843 45.100 -0.292 0.000 0.796 35 G HN 0.188 nan 8.290 nan 0.000 0.654 36 W N 1.089 122.570 121.300 0.302 0.000 2.322 36 W HA 0.638 5.298 4.660 0.000 0.000 0.307 36 W C 0.657 177.271 176.519 0.158 0.000 1.220 36 W CA -0.029 57.447 57.345 0.219 0.000 1.210 36 W CB 0.781 30.347 29.460 0.176 0.000 1.223 36 W HN 0.706 nan 8.180 nan 0.000 0.511 37 Y N -0.455 119.988 120.300 0.237 0.000 2.605 37 Y HA 0.696 5.246 4.550 0.001 0.000 0.343 37 Y C -0.210 175.761 175.900 0.118 0.000 1.036 37 Y CA -1.897 56.278 58.100 0.125 0.000 1.065 37 Y CB 0.576 39.055 38.460 0.031 0.000 1.288 37 Y HN 0.038 nan 8.280 nan 0.000 0.481 38 T N 2.534 117.224 114.554 0.225 0.000 2.737 38 T HA 0.443 4.793 4.350 0.001 0.000 0.296 38 T C 0.526 175.332 174.700 0.177 0.000 0.922 38 T CA 0.119 62.286 62.100 0.112 0.000 1.079 38 T CB 0.224 69.147 68.868 0.092 0.000 0.892 38 T HN 0.990 nan 8.240 nan 0.000 0.514 39 G N 1.357 110.187 108.800 0.049 0.000 2.580 39 G HA2 0.480 4.441 3.960 0.001 0.000 0.278 39 G HA3 0.480 4.441 3.960 0.001 0.000 0.278 39 G C 1.102 176.099 174.900 0.161 0.000 1.212 39 G CA -0.324 44.848 45.100 0.121 0.000 0.939 39 G HN 0.786 nan 8.290 nan 0.000 0.513 40 A N -0.117 122.852 122.820 0.248 0.000 2.067 40 A HA 0.147 4.468 4.320 0.001 0.000 0.219 40 A C 0.956 178.648 177.584 0.180 0.000 1.158 40 A CA 0.305 52.509 52.037 0.278 0.000 0.661 40 A CB -0.380 18.888 19.000 0.447 0.000 0.801 40 A HN 0.526 nan 8.150 nan 0.000 0.452 41 F N 1.587 121.502 119.950 -0.059 0.000 2.472 41 F HA 0.407 4.935 4.527 0.002 0.000 0.364 41 F C 0.114 175.694 175.800 -0.367 0.000 1.090 41 F CA -0.394 57.281 58.000 -0.541 0.000 1.188 41 F CB 0.373 38.875 39.000 -0.829 0.000 1.105 41 F HN 0.187 nan 8.300 nan 0.000 0.536 42 N N 5.540 123.587 118.700 -1.088 0.000 2.629 42 N HA 0.175 4.916 4.740 0.001 0.000 0.277 42 N C -1.868 173.068 175.510 -0.956 0.000 1.188 42 N CA -0.239 52.367 53.050 -0.740 0.000 0.835 42 N CB 0.804 39.072 38.487 -0.366 0.000 1.420 42 N HN 0.605 nan 8.380 nan 0.000 0.542 43 E N 1.556 121.155 120.200 -1.002 0.000 2.413 43 E HA 0.514 4.864 4.350 0.001 0.000 0.277 43 E C -2.715 173.682 176.600 -0.338 0.000 0.958 43 E CA -1.605 54.310 56.400 -0.809 0.000 0.779 43 E CB 2.108 30.956 29.700 -1.420 0.000 1.278 43 E HN 0.325 nan 8.360 nan 0.000 0.456 44 P HA 0.400 nan 4.420 nan 0.000 0.271 44 P C -0.373 176.963 177.300 0.060 0.000 1.216 44 P CA -0.039 63.051 63.100 -0.017 0.000 0.776 44 P CB 0.636 32.355 31.700 0.032 0.000 0.881 45 G N 1.185 110.020 108.800 0.057 0.000 2.443 45 G HA2 0.112 4.073 3.960 0.001 0.000 0.303 45 G HA3 0.112 4.073 3.960 0.001 0.000 0.303 45 G C -0.484 174.453 174.900 0.063 0.000 1.613 45 G CA -0.473 44.678 45.100 0.086 0.000 0.879 45 G HN 0.319 nan 8.290 nan 0.000 0.632 46 D N -0.085 120.353 120.400 0.063 0.000 2.354 46 D HA 0.043 4.684 4.640 0.001 0.000 0.209 46 D C 0.566 176.899 176.300 0.054 0.000 1.015 46 D CA 0.611 54.641 54.000 0.050 0.000 0.867 46 D CB 0.701 41.528 40.800 0.044 0.000 0.933 46 D HN 0.388 nan 8.370 nan 0.000 0.520 47 N N 0.217 118.958 118.700 0.069 0.000 2.308 47 N HA 0.264 5.005 4.740 0.001 0.000 0.283 47 N C -2.013 173.547 175.510 0.083 0.000 1.105 47 N CA -0.376 52.715 53.050 0.069 0.000 0.840 47 N CB 3.039 41.566 38.487 0.066 0.000 1.633 47 N HN -0.216 nan 8.380 nan 0.000 0.476 48 V N 1.722 121.679 119.914 0.073 0.000 2.841 48 V HA 0.746 4.866 4.120 0.001 0.000 0.310 48 V C -0.850 175.279 176.094 0.058 0.000 1.090 48 V CA -0.215 62.122 62.300 0.062 0.000 0.930 48 V CB 1.939 33.790 31.823 0.048 0.000 1.014 48 V HN 0.905 nan 8.190 nan 0.000 0.425 49 S N 4.660 120.398 115.700 0.063 0.000 2.661 49 S HA 0.925 5.396 4.470 0.001 0.000 0.285 49 S C -1.217 173.414 174.600 0.052 0.000 1.138 49 S CA -0.572 57.676 58.200 0.080 0.000 0.855 49 S CB 1.853 65.118 63.200 0.108 0.000 1.136 49 S HN 1.619 nan 8.310 nan 0.000 0.484 50 V N 0.203 120.163 119.914 0.077 0.000 3.048 50 V HA 0.843 4.964 4.120 0.001 0.000 0.303 50 V C -1.029 175.162 176.094 0.162 0.000 1.214 50 V CA 0.225 62.541 62.300 0.027 0.000 0.984 50 V CB 2.049 33.786 31.823 -0.143 0.000 1.054 50 V HN 1.332 nan 8.190 nan 0.000 0.430 51 T N 2.907 117.589 114.554 0.214 0.000 2.883 51 T HA 0.848 5.199 4.350 0.001 0.000 0.301 51 T C -1.044 173.824 174.700 0.280 0.000 1.158 51 T CA 0.288 62.549 62.100 0.268 0.000 1.007 51 T CB 1.714 70.767 68.868 0.310 0.000 1.186 51 T HN 1.691 nan 8.240 nan 0.000 0.499 52 S N 1.307 117.189 115.700 0.303 0.000 2.570 52 S HA 0.865 5.336 4.470 0.001 0.000 0.270 52 S C -1.841 172.958 174.600 0.331 0.000 1.149 52 S CA -1.024 57.266 58.200 0.149 0.000 0.837 52 S CB 1.306 64.504 63.200 -0.003 0.000 1.124 52 S HN 1.071 nan 8.310 nan 0.000 0.465 53 W N 0.488 121.811 121.300 0.039 0.000 3.167 53 W HA 0.784 5.445 4.660 0.002 0.000 0.324 53 W C -2.347 174.184 176.519 0.020 0.000 1.230 53 W CA -1.289 56.080 57.345 0.040 0.000 1.184 53 W CB 0.665 30.145 29.460 0.034 0.000 1.414 53 W HN 0.653 nan 8.180 nan 0.000 0.551 54 L N 2.887 124.199 121.223 0.150 0.000 2.307 54 L HA 0.633 4.974 4.340 0.001 0.000 0.282 54 L C -0.347 176.643 176.870 0.200 0.000 1.051 54 L CA -1.350 53.531 54.840 0.069 0.000 0.804 54 L CB 1.504 43.611 42.059 0.079 0.000 1.197 54 L HN 0.392 nan 8.230 nan 0.000 0.431 55 V N 3.275 123.299 119.914 0.182 0.000 2.304 55 V HA 0.556 4.677 4.120 0.001 0.000 0.278 55 V C 0.805 176.965 176.094 0.111 0.000 1.018 55 V CA 0.200 62.598 62.300 0.164 0.000 0.814 55 V CB 0.294 32.213 31.823 0.160 0.000 1.021 55 V HN 1.092 nan 8.190 nan 0.000 0.440 56 G N 5.324 114.177 108.800 0.088 0.000 2.596 56 G HA2 -0.341 3.620 3.960 0.001 0.000 0.304 56 G HA3 -0.341 3.620 3.960 0.001 0.000 0.304 56 G C 1.058 175.998 174.900 0.066 0.000 1.189 56 G CA 0.904 46.045 45.100 0.068 0.000 0.986 56 G HN 1.468 nan 8.290 nan 0.000 0.548 57 S N 0.400 116.131 115.700 0.052 0.000 2.540 57 S HA 0.676 5.147 4.470 0.001 0.000 0.218 57 S C 0.859 175.467 174.600 0.013 0.000 0.977 57 S CA 1.160 59.392 58.200 0.053 0.000 0.918 57 S CB 0.540 63.772 63.200 0.054 0.000 0.806 57 S HN 2.057 nan 8.310 nan 0.000 0.496 58 A N 1.825 124.634 122.820 -0.017 0.000 2.276 58 A HA 0.694 5.015 4.320 0.001 0.000 0.300 58 A C -0.312 177.121 177.584 -0.252 0.000 1.235 58 A CA -0.608 51.361 52.037 -0.113 0.000 0.867 58 A CB 0.072 19.024 19.000 -0.080 0.000 1.137 58 A HN 0.449 nan 8.150 nan 0.000 0.527 59 I N 2.167 122.460 120.570 -0.461 0.000 2.474 59 I HA 0.385 4.556 4.170 0.001 0.000 0.287 59 I C -0.370 175.255 176.117 -0.821 0.000 1.048 59 I CA -0.024 60.818 61.300 -0.764 0.000 1.383 59 I CB 0.499 37.658 38.000 -1.403 0.000 1.412 59 I HN 0.672 nan 8.210 nan 0.000 0.531 60 H N 6.701 125.272 119.070 -0.831 0.000 2.529 60 H HA 0.679 5.236 4.556 0.001 0.000 0.348 60 H C -0.836 173.859 175.328 -1.056 0.000 1.079 60 H CA -0.410 55.042 56.048 -0.995 0.000 1.198 60 H CB 1.345 30.174 29.762 -1.555 0.000 1.521 60 H HN 0.418 nan 8.280 nan 0.000 0.514 61 I N 2.676 122.946 120.570 -0.500 0.000 2.608 61 I HA 0.493 4.663 4.170 0.001 0.000 0.295 61 I C -0.571 175.531 176.117 -0.025 0.000 1.049 61 I CA -1.078 60.081 61.300 -0.234 0.000 1.063 61 I CB 1.819 39.785 38.000 -0.056 0.000 1.248 61 I HN 0.304 nan 8.210 nan 0.000 0.424 62 R N 4.583 125.119 120.500 0.059 0.000 2.476 62 R HA 0.626 4.967 4.340 0.001 0.000 0.305 62 R C -1.310 174.833 176.300 -0.263 0.000 0.965 62 R CA -0.864 55.224 56.100 -0.019 0.000 0.867 62 R CB 2.260 32.612 30.300 0.086 0.000 1.176 62 R HN 0.349 nan 8.270 nan 0.000 0.447 63 V N 4.636 124.304 119.914 -0.409 0.000 2.448 63 V HA 0.386 4.507 4.120 0.001 0.000 0.295 63 V C -0.939 174.817 176.094 -0.563 0.000 1.025 63 V CA -0.802 61.163 62.300 -0.559 0.000 0.859 63 V CB 1.390 32.648 31.823 -0.942 0.000 0.988 63 V HN 0.532 nan 8.190 nan 0.000 0.431 64 Y N 3.196 123.444 120.300 -0.087 0.000 2.417 64 Y HA 0.683 5.235 4.550 0.002 0.000 0.336 64 Y C 0.534 176.456 175.900 0.036 0.000 0.961 64 Y CA -0.500 57.571 58.100 -0.048 0.000 1.215 64 Y CB 1.490 39.883 38.460 -0.111 0.000 1.120 64 Y HN 0.681 nan 8.280 nan 0.000 0.499 65 A N 2.619 125.574 122.820 0.225 0.000 2.271 65 A HA 0.778 5.099 4.320 0.001 0.000 0.317 65 A C -0.459 177.254 177.584 0.215 0.000 1.245 65 A CA -0.549 51.634 52.037 0.243 0.000 0.857 65 A CB 0.537 19.767 19.000 0.383 0.000 1.175 65 A HN 0.577 nan 8.150 nan 0.000 0.512 66 S N 1.078 116.876 115.700 0.163 0.000 2.500 66 S HA 0.760 5.231 4.470 0.001 0.000 0.301 66 S C -0.420 174.245 174.600 0.109 0.000 1.092 66 S CA -0.453 57.830 58.200 0.138 0.000 1.030 66 S CB 1.823 65.096 63.200 0.121 0.000 1.031 66 S HN 0.703 nan 8.310 nan 0.000 0.483 67 T N 2.113 116.728 114.554 0.101 0.000 2.881 67 T HA 0.686 5.037 4.350 0.001 0.000 0.290 67 T C 0.796 175.536 174.700 0.066 0.000 1.000 67 T CA 0.227 62.373 62.100 0.077 0.000 0.978 67 T CB 1.317 70.231 68.868 0.077 0.000 0.997 67 T HN 1.026 nan 8.240 nan 0.000 0.443 68 G N 3.116 111.948 108.800 0.053 0.000 2.622 68 G HA2 -0.351 3.610 3.960 0.001 0.000 0.307 68 G HA3 -0.351 3.610 3.960 0.001 0.000 0.307 68 G C 1.006 175.936 174.900 0.049 0.000 1.226 68 G CA 0.994 46.122 45.100 0.045 0.000 0.997 68 G HN 1.334 nan 8.290 nan 0.000 0.551 69 T N -2.050 112.532 114.554 0.047 0.000 3.145 69 T HA 0.503 4.853 4.350 0.001 0.000 0.255 69 T C 0.638 175.375 174.700 0.062 0.000 1.039 69 T CA 1.180 63.309 62.100 0.049 0.000 0.928 69 T CB 0.239 69.128 68.868 0.035 0.000 1.029 69 T HN 0.729 nan 8.240 nan 0.000 0.554 70 T N 2.795 117.393 114.554 0.073 0.000 2.767 70 T HA 0.496 4.847 4.350 0.001 0.000 0.284 70 T C -0.398 174.378 174.700 0.127 0.000 0.973 70 T CA -0.337 61.816 62.100 0.089 0.000 0.996 70 T CB 1.441 70.356 68.868 0.078 0.000 0.927 70 T HN 0.151 nan 8.240 nan 0.000 0.456 71 T N 3.407 118.064 114.554 0.171 0.000 2.779 71 T HA 0.465 4.816 4.350 0.001 0.000 0.280 71 T C 0.018 174.878 174.700 0.267 0.000 0.987 71 T CA -0.562 61.680 62.100 0.236 0.000 0.966 71 T CB 1.114 70.170 68.868 0.314 0.000 0.933 71 T HN 0.482 nan 8.240 nan 0.000 0.442 72 T N 3.229 117.898 114.554 0.192 0.000 2.771 72 T HA 0.326 4.677 4.350 0.001 0.000 0.281 72 T C -0.130 174.531 174.700 -0.065 0.000 0.982 72 T CA -0.665 61.469 62.100 0.057 0.000 0.978 72 T CB 1.286 70.154 68.868 0.001 0.000 0.930 72 T HN 0.592 nan 8.240 nan 0.000 0.447 73 E N 2.807 122.895 120.200 -0.187 0.000 2.167 73 E HA 0.216 4.566 4.350 0.001 0.000 0.284 73 E C -1.195 175.175 176.600 -0.384 0.000 1.016 73 E CA -0.694 55.486 56.400 -0.367 0.000 0.817 73 E CB 0.696 30.201 29.700 -0.325 0.000 1.080 73 E HN 0.559 nan 8.360 nan 0.000 0.397 74 W N 4.058 125.305 121.300 -0.089 0.000 2.478 74 W HA 0.381 5.041 4.660 0.001 0.000 0.318 74 W C -0.692 176.005 176.519 0.295 0.000 1.062 74 W CA -0.606 56.851 57.345 0.187 0.000 1.210 74 W CB 1.278 30.933 29.460 0.326 0.000 1.325 74 W HN 0.404 nan 8.180 nan 0.000 0.496 75 C N 3.727 123.396 119.300 0.614 0.000 2.345 75 C HA 0.437 4.898 4.460 0.001 0.000 0.323 75 C C -0.646 174.472 174.990 0.213 0.000 1.276 75 C CA -0.795 58.434 59.018 0.352 0.000 1.543 75 C CB 0.510 28.357 27.740 0.179 0.000 2.211 75 C HN 0.730 nan 8.230 nan 0.000 0.493 76 W N 2.876 123.952 121.300 -0.373 0.000 2.471 76 W HA 0.551 5.211 4.660 0.001 0.000 0.318 76 W C 0.076 176.278 176.519 -0.528 0.000 1.034 76 W CA -0.587 56.277 57.345 -0.801 0.000 1.224 76 W CB 1.811 30.346 29.460 -1.541 0.000 1.335 76 W HN 0.871 nan 8.180 nan 0.000 0.452 77 G N 2.108 110.376 108.800 -0.888 0.000 3.969 77 G HA2 0.369 4.330 3.960 0.001 0.000 0.291 77 G HA3 0.369 4.330 3.960 0.001 0.000 0.291 77 G C 0.664 175.001 174.900 -0.939 0.000 1.016 77 G CA 0.187 44.836 45.100 -0.752 0.000 0.819 77 G HN 1.260 nan 8.290 nan 0.000 0.493 78 G N 0.499 108.362 108.800 -1.563 0.000 2.231 78 G HA2 -0.233 3.727 3.960 0.001 0.000 0.206 78 G HA3 -0.233 3.727 3.960 0.001 0.000 0.206 78 G C 0.654 174.982 174.900 -0.954 0.000 0.996 78 G CA 0.202 44.727 45.100 -0.958 0.000 0.645 78 G HN 0.356 nan 8.290 nan 0.000 0.498 79 N N 0.865 118.876 118.700 -1.148 0.000 2.194 79 N HA 0.474 5.215 4.740 0.001 0.000 0.231 79 N C 0.788 175.942 175.510 -0.593 0.000 1.247 79 N CA 1.145 53.805 53.050 -0.650 0.000 0.884 79 N CB 1.823 40.078 38.487 -0.386 0.000 1.146 79 N HN 1.547 nan 8.380 nan 0.000 0.516 80 G N 0.423 108.613 108.800 -1.017 0.000 2.355 80 G HA2 -0.044 3.916 3.960 0.001 0.000 0.619 80 G HA3 -0.044 3.916 3.960 0.001 0.000 0.619 80 G C -2.084 172.690 174.900 -0.210 0.000 1.337 80 G CA -1.162 43.743 45.100 -0.325 0.000 0.993 80 G HN 0.108 nan 8.290 nan 0.000 0.599 81 W N 1.151 122.632 121.300 0.301 0.000 2.391 81 W HA 0.615 5.275 4.660 0.000 0.000 0.311 81 W C 0.715 177.469 176.519 0.391 0.000 1.087 81 W CA 0.242 57.840 57.345 0.422 0.000 1.209 81 W CB 2.199 31.951 29.460 0.487 0.000 1.273 81 W HN 0.781 nan 8.180 nan 0.000 0.482 82 T N 0.035 114.956 114.554 0.610 0.000 2.893 82 T HA 0.543 4.894 4.350 0.001 0.000 0.291 82 T C -0.629 174.230 174.700 0.265 0.000 1.028 82 T CA -1.380 60.971 62.100 0.418 0.000 0.995 82 T CB 1.692 70.668 68.868 0.180 0.000 1.051 82 T HN 0.423 nan 8.240 nan 0.000 0.470 83 K N 1.161 121.464 120.400 -0.162 0.000 2.205 83 K HA 0.601 4.922 4.320 0.001 0.000 0.279 83 K C 0.286 176.736 176.600 -0.250 0.000 1.027 83 K CA -0.607 55.302 56.287 -0.630 0.000 0.932 83 K CB 1.060 32.764 32.500 -1.326 0.000 1.032 83 K HN 0.720 nan 8.250 nan 0.000 0.466 84 S N 1.555 117.146 115.700 -0.181 0.000 2.694 84 S HA 0.387 4.858 4.470 0.001 0.000 0.278 84 S C 0.910 175.494 174.600 -0.026 0.000 1.152 84 S CA -0.464 57.711 58.200 -0.042 0.000 1.010 84 S CB 1.229 64.455 63.200 0.044 0.000 1.104 84 S HN 0.740 nan 8.310 nan 0.000 0.547 85 A N -0.677 122.158 122.820 0.025 0.000 2.238 85 A HA 0.206 4.526 4.320 0.001 0.000 0.208 85 A C 0.385 178.002 177.584 0.055 0.000 1.177 85 A CA -0.309 51.740 52.037 0.021 0.000 0.804 85 A CB -1.204 17.802 19.000 0.010 0.000 0.823 85 A HN 0.789 nan 8.150 nan 0.000 0.482 86 Y N 2.301 122.596 120.300 -0.009 0.000 2.881 86 Y HA 0.138 4.688 4.550 0.000 0.000 0.335 86 Y C 0.483 176.394 175.900 0.019 0.000 1.263 86 Y CA 1.387 59.505 58.100 0.028 0.000 1.572 86 Y CB 0.365 38.875 38.460 0.084 0.000 1.237 86 Y HN 0.237 nan 8.280 nan 0.000 0.568 87 T N 4.564 118.852 114.554 -0.443 0.000 3.066 87 T HA 0.742 5.093 4.350 0.001 0.000 0.318 87 T C -0.132 174.340 174.700 -0.379 0.000 0.979 87 T CA -0.511 61.439 62.100 -0.250 0.000 1.025 87 T CB 0.525 69.321 68.868 -0.120 0.000 1.002 87 T HN 0.959 nan 8.240 nan 0.000 0.453 88 A N 0.000 122.682 122.820 -0.229 0.000 2.254 88 A HA 0.000 4.321 4.320 0.001 0.000 0.244 88 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 88 A CB 0.000 19.031 19.000 0.052 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486