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 2x9s_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.282 176.300 -0.031 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 V N 2.953 122.855 119.914 -0.020 0.000 1.531 3 V HA -0.419 3.701 4.120 -0.000 0.000 0.035 3 V C 0.579 176.661 176.094 -0.020 0.000 1.135 3 V CA 2.692 64.983 62.300 -0.015 0.000 1.980 3 V CB -1.055 30.760 31.823 -0.012 0.000 1.692 3 V HN 0.751 nan 8.190 nan 0.000 0.821 4 K N -1.565 118.807 120.400 -0.046 0.000 3.165 4 K HA 0.632 4.952 4.320 -0.000 0.000 0.206 4 K C -0.505 175.973 176.600 -0.204 0.000 1.123 4 K CA -0.054 56.189 56.287 -0.074 0.000 0.978 4 K CB 0.518 32.976 32.500 -0.069 0.000 0.749 4 K HN 0.405 nan 8.250 nan 0.000 0.454 5 M N 1.682 121.197 119.600 -0.142 0.000 2.368 5 M HA 0.433 4.913 4.480 -0.000 0.000 0.311 5 M C -0.429 175.818 176.300 -0.089 0.000 1.168 5 M CA -0.509 54.676 55.300 -0.190 0.000 1.044 5 M CB 0.973 33.545 32.600 -0.046 0.000 1.506 5 M HN 0.556 nan 8.290 nan 0.000 0.475 6 H N -2.070 116.989 119.070 -0.019 0.000 2.902 6 H HA 0.302 4.858 4.556 0.000 0.000 0.297 6 H C 0.394 175.692 175.328 -0.051 0.000 1.406 6 H CA -1.016 55.018 56.048 -0.024 0.000 1.134 6 H CB -0.667 28.953 29.762 -0.235 0.000 1.833 6 H HN 0.378 nan 8.280 nan 0.000 0.527 7 V N -1.086 118.875 119.914 0.078 0.000 2.257 7 V HA -0.293 3.827 4.120 -0.000 0.000 0.257 7 V C 0.427 176.481 176.094 -0.068 0.000 1.077 7 V CA 2.372 64.665 62.300 -0.012 0.000 1.063 7 V CB -1.301 30.509 31.823 -0.023 0.000 0.664 7 V HN 0.636 nan 8.190 nan 0.000 0.450 8 K N -0.131 120.159 120.400 -0.184 0.000 2.331 8 K HA 0.707 5.027 4.320 -0.000 0.000 0.238 8 K C -0.038 176.485 176.600 -0.130 0.000 1.058 8 K CA -0.754 55.448 56.287 -0.141 0.000 0.871 8 K CB 1.586 33.995 32.500 -0.152 0.000 1.292 8 K HN 0.544 nan 8.250 nan 0.000 0.470 9 K N -1.709 118.642 120.400 -0.082 0.000 1.730 9 K HA 0.436 4.756 4.320 -0.000 0.000 0.299 9 K C 0.123 176.693 176.600 -0.050 0.000 0.885 9 K CA -0.869 55.387 56.287 -0.052 0.000 0.489 9 K CB -0.233 32.256 32.500 -0.018 0.000 3.192 9 K HN 0.467 nan 8.250 nan 0.000 1.133 10 G N 2.049 110.830 108.800 -0.031 0.000 3.458 10 G HA2 0.319 4.279 3.960 -0.000 0.000 0.256 10 G HA3 0.319 4.279 3.960 -0.000 0.000 0.256 10 G C -1.074 173.810 174.900 -0.026 0.000 0.938 10 G CA 0.116 45.199 45.100 -0.028 0.000 1.890 10 G HN 0.563 nan 8.290 nan 0.000 0.639 11 D N -1.465 118.916 120.400 -0.032 0.000 2.895 11 D HA 0.432 5.072 4.640 -0.000 0.000 0.320 11 D C -0.320 175.963 176.300 -0.028 0.000 1.249 11 D CA -0.651 53.334 54.000 -0.025 0.000 0.997 11 D CB 0.274 41.061 40.800 -0.022 0.000 1.430 11 D HN -0.129 nan 8.370 nan 0.000 0.558 12 T N -0.088 114.453 114.554 -0.021 0.000 2.884 12 T HA 0.542 4.892 4.350 -0.000 0.000 0.298 12 T C -0.548 174.140 174.700 -0.021 0.000 0.998 12 T CA -0.263 61.826 62.100 -0.018 0.000 1.124 12 T CB 0.734 69.595 68.868 -0.011 0.000 0.931 12 T HN 0.316 nan 8.240 nan 0.000 0.531 13 V N 3.186 123.087 119.914 -0.021 0.000 3.159 13 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 13 V C -1.207 174.880 176.094 -0.010 0.000 1.190 13 V CA -0.938 61.349 62.300 -0.021 0.000 1.037 13 V CB 2.536 34.337 31.823 -0.037 0.000 1.060 13 V HN 0.735 nan 8.190 nan 0.000 0.437 14 L N 3.257 124.477 121.223 -0.004 0.000 2.332 14 L HA 0.825 5.165 4.340 -0.000 0.000 0.269 14 L C -0.959 175.918 176.870 0.012 0.000 1.016 14 L CA -0.121 54.723 54.840 0.007 0.000 0.809 14 L CB 2.142 44.207 42.059 0.010 0.000 1.280 14 L HN 0.374 nan 8.230 nan 0.000 0.447 15 V N 4.085 124.015 119.914 0.025 0.000 2.325 15 V HA 0.508 4.628 4.120 -0.000 0.000 0.280 15 V C 0.688 176.810 176.094 0.046 0.000 1.016 15 V CA 0.114 62.436 62.300 0.037 0.000 0.818 15 V CB 0.811 32.665 31.823 0.052 0.000 1.019 15 V HN 0.960 nan 8.190 nan 0.000 0.434 16 A N 3.282 126.126 122.820 0.041 0.000 2.307 16 A HA 0.201 4.521 4.320 -0.000 0.000 0.218 16 A C 1.886 179.497 177.584 0.045 0.000 1.228 16 A CA 0.663 52.723 52.037 0.038 0.000 0.857 16 A CB -0.132 18.887 19.000 0.032 0.000 0.897 16 A HN 0.920 nan 8.150 nan 0.000 0.495 17 S N -0.015 115.721 115.700 0.059 0.000 2.792 17 S HA 0.161 4.631 4.470 -0.000 0.000 0.372 17 S C 1.407 176.043 174.600 0.060 0.000 1.449 17 S CA 1.219 59.460 58.200 0.067 0.000 2.377 17 S CB -0.867 62.387 63.200 0.090 0.000 0.838 17 S HN 0.819 nan 8.310 nan 0.000 0.331 18 G N -0.065 108.784 108.800 0.081 0.000 2.474 18 G HA2 0.274 4.234 3.960 -0.000 0.000 0.205 18 G HA3 0.274 4.234 3.960 -0.000 0.000 0.205 18 G C 1.066 176.001 174.900 0.058 0.000 1.934 18 G CA 0.307 45.443 45.100 0.060 0.000 0.713 18 G HN 0.603 nan 8.290 nan 0.000 0.773 19 K N -0.699 119.753 120.400 0.086 0.000 2.074 19 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 19 K C 0.823 177.328 176.600 -0.157 0.000 1.048 19 K CA 1.367 57.638 56.287 -0.027 0.000 0.926 19 K CB -0.234 32.285 32.500 0.030 0.000 0.713 19 K HN 0.372 nan 8.250 nan 0.000 0.444 20 Y N 1.139 121.440 120.300 0.001 0.000 2.833 20 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 20 Y C 0.122 176.023 175.900 0.002 0.000 1.032 20 Y CA -0.573 57.527 58.100 0.000 0.000 1.450 20 Y CB -0.125 38.335 38.460 0.000 0.000 1.296 20 Y HN -0.104 nan 8.280 nan 0.000 0.535 21 K N 0.019 120.473 120.400 0.090 0.000 2.336 21 K HA 0.223 4.543 4.320 -0.000 0.000 0.262 21 K C 1.419 178.047 176.600 0.047 0.000 0.992 21 K CA 1.146 57.469 56.287 0.061 0.000 0.927 21 K CB 0.239 32.757 32.500 0.030 0.000 0.956 21 K HN 0.630 nan 8.250 nan 0.000 0.495 22 G N 1.922 110.745 108.800 0.038 0.000 2.322 22 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 22 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 22 G C 0.119 175.041 174.900 0.036 0.000 0.992 22 G CA 0.383 45.500 45.100 0.029 0.000 0.624 22 G HN 0.588 nan 8.290 nan 0.000 0.543 23 R N -0.024 120.511 120.500 0.058 0.000 2.643 23 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 23 R C -0.014 176.312 176.300 0.043 0.000 1.061 23 R CA -0.069 56.069 56.100 0.064 0.000 1.107 23 R CB 1.079 31.449 30.300 0.117 0.000 0.999 23 R HN 0.260 nan 8.270 nan 0.000 0.460 24 V N 0.955 120.888 119.914 0.031 0.000 2.531 24 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 24 V C 0.440 176.541 176.094 0.011 0.000 1.034 24 V CA -0.703 61.607 62.300 0.017 0.000 0.865 24 V CB 2.012 33.843 31.823 0.012 0.000 0.995 24 V HN 0.956 nan 8.190 nan 0.000 0.424 25 G N 2.627 111.427 108.800 0.000 0.000 2.695 25 G HA2 0.626 4.587 3.960 -0.000 0.000 0.290 25 G HA3 0.626 4.587 3.960 -0.000 0.000 0.290 25 G C -1.271 173.620 174.900 -0.015 0.000 1.410 25 G CA -0.750 44.346 45.100 -0.007 0.000 0.844 25 G HN 0.572 nan 8.290 nan 0.000 0.478 26 K N -0.642 119.749 120.400 -0.016 0.000 2.386 26 K HA 0.475 4.795 4.320 -0.000 0.000 0.249 26 K C 0.804 177.386 176.600 -0.029 0.000 1.055 26 K CA -0.403 55.872 56.287 -0.020 0.000 0.930 26 K CB 0.338 32.828 32.500 -0.015 0.000 1.230 26 K HN 0.387 nan 8.250 nan 0.000 0.507 27 V N 2.505 122.402 119.914 -0.029 0.000 2.971 27 V HA -0.211 3.909 4.120 -0.000 0.000 0.289 27 V C 0.380 176.447 176.094 -0.045 0.000 1.298 27 V CA 1.156 63.434 62.300 -0.037 0.000 1.374 27 V CB -0.556 31.250 31.823 -0.029 0.000 0.823 27 V HN 0.625 nan 8.190 nan 0.000 0.473 28 K N 2.997 123.360 120.400 -0.061 0.000 2.684 28 K HA 0.288 4.608 4.320 -0.000 0.000 0.215 28 K C 0.141 176.697 176.600 -0.072 0.000 1.073 28 K CA -0.430 55.813 56.287 -0.072 0.000 1.197 28 K CB 0.053 32.496 32.500 -0.094 0.000 0.955 28 K HN 0.722 nan 8.250 nan 0.000 0.473 29 E N 1.036 121.204 120.200 -0.054 0.000 1.484 29 E HA -0.201 4.149 4.350 -0.000 0.000 0.248 29 E C -0.345 176.225 176.600 -0.050 0.000 1.281 29 E CA 0.363 56.738 56.400 -0.043 0.000 0.833 29 E CB -1.108 28.573 29.700 -0.031 0.000 0.898 29 E HN 0.082 nan 8.360 nan 0.000 0.297 30 V N 4.037 123.919 119.914 -0.054 0.000 2.788 30 V HA -0.139 3.981 4.120 -0.000 0.000 0.307 30 V C 1.798 177.885 176.094 -0.011 0.000 1.069 30 V CA -0.138 62.132 62.300 -0.049 0.000 1.173 30 V CB 0.518 32.334 31.823 -0.012 0.000 0.925 30 V HN 0.530 nan 8.190 nan 0.000 0.492 31 L N 5.441 126.665 121.223 0.002 0.000 1.995 31 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 31 L C 0.032 176.908 176.870 0.010 0.000 1.098 31 L CA 1.936 56.781 54.840 0.008 0.000 0.762 31 L CB -1.980 40.084 42.059 0.009 0.000 0.900 31 L HN 0.649 nan 8.230 nan 0.000 0.441 32 P HA 0.081 nan 4.420 nan 0.000 0.290 32 P C 0.753 178.059 177.300 0.011 0.000 1.447 32 P CA 0.076 63.186 63.100 0.018 0.000 1.127 32 P CB 0.262 31.882 31.700 -0.133 0.000 1.555 33 K N 1.454 121.860 120.400 0.010 0.000 2.687 33 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 33 K C 0.803 177.429 176.600 0.042 0.000 1.018 33 K CA 0.719 57.017 56.287 0.020 0.000 1.035 33 K CB -0.054 32.453 32.500 0.011 0.000 0.834 33 K HN 0.091 nan 8.250 nan 0.000 0.496 34 K N -2.099 118.339 120.400 0.063 0.000 2.613 34 K HA -0.024 4.296 4.320 -0.000 0.000 0.209 34 K C -0.802 175.880 176.600 0.135 0.000 1.556 34 K CA -0.231 56.105 56.287 0.082 0.000 1.017 34 K CB 0.517 33.049 32.500 0.053 0.000 1.291 34 K HN 0.083 nan 8.250 nan 0.000 0.629 35 Y N 0.789 121.078 120.300 -0.017 0.000 3.477 35 Y HA -0.357 4.193 4.550 -0.000 0.000 0.216 35 Y C -0.587 175.202 175.900 -0.185 0.000 1.296 35 Y CA 0.453 58.530 58.100 -0.039 0.000 1.535 35 Y CB -1.186 37.193 38.460 -0.135 0.000 1.482 35 Y HN 0.259 nan 8.280 nan 0.000 0.597 36 A N -0.576 122.184 122.820 -0.100 0.000 2.435 36 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 36 A C 0.059 177.560 177.584 -0.138 0.000 1.147 36 A CA -0.085 51.888 52.037 -0.107 0.000 0.775 36 A CB 1.522 20.507 19.000 -0.025 0.000 1.340 36 A HN 0.883 nan 8.150 nan 0.000 0.427 37 V N -2.656 117.188 119.914 -0.118 0.000 6.997 37 V HA 0.766 4.886 4.120 -0.000 0.000 0.248 37 V C 0.452 176.497 176.094 -0.083 0.000 1.621 37 V CA 0.448 62.674 62.300 -0.122 0.000 0.743 37 V CB 0.216 31.944 31.823 -0.159 0.000 1.826 37 V HN 1.083 nan 8.190 nan 0.000 0.339 38 I N -2.605 117.916 120.570 -0.083 0.000 3.931 38 I HA 0.370 4.540 4.170 -0.000 0.000 0.271 38 I C 0.558 176.625 176.117 -0.082 0.000 1.067 38 I CA 1.497 62.752 61.300 -0.075 0.000 1.376 38 I CB 0.730 38.694 38.000 -0.059 0.000 2.027 38 I HN 0.715 nan 8.210 nan 0.000 0.399 39 V N 1.292 121.164 119.914 -0.069 0.000 0.747 39 V HA -0.341 3.779 4.120 -0.000 0.000 0.099 39 V C 0.632 176.687 176.094 -0.064 0.000 0.790 39 V CA 1.632 63.895 62.300 -0.061 0.000 3.086 39 V CB -1.067 30.718 31.823 -0.062 0.000 0.264 39 V HN 0.537 nan 8.190 nan 0.000 0.072 40 E N 0.826 120.992 120.200 -0.057 0.000 2.538 40 E HA 0.393 4.743 4.350 -0.000 0.000 0.207 40 E C 0.541 177.093 176.600 -0.081 0.000 1.002 40 E CA 0.779 57.149 56.400 -0.051 0.000 0.952 40 E CB 0.678 30.368 29.700 -0.016 0.000 1.031 40 E HN 0.981 nan 8.360 nan 0.000 0.476 41 G N -0.074 108.631 108.800 -0.157 0.000 2.557 41 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 41 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 41 G C -0.213 174.255 174.900 -0.720 0.000 1.237 41 G CA -0.387 44.485 45.100 -0.380 0.000 0.978 41 G HN 0.029 nan 8.290 nan 0.000 0.498 42 V N -0.136 118.676 119.914 -1.837 0.000 3.910 42 V HA -0.223 3.897 4.120 -0.000 0.000 0.510 42 V C -0.499 175.370 176.094 -0.376 0.000 0.682 42 V CA 0.802 62.396 62.300 -1.177 0.000 2.016 42 V CB -1.660 29.801 31.823 -0.604 0.000 2.410 42 V HN 0.968 nan 8.190 nan 0.000 0.511 43 N N 4.160 122.795 118.700 -0.109 0.000 2.357 43 N HA 0.928 5.668 4.740 -0.000 0.000 0.284 43 N C -0.442 175.077 175.510 0.015 0.000 1.236 43 N CA -0.811 52.223 53.050 -0.027 0.000 0.774 43 N CB 2.195 40.690 38.487 0.012 0.000 1.534 43 N HN 0.644 nan 8.380 nan 0.000 0.478 44 I N -0.982 119.581 120.570 -0.011 0.000 3.550 44 I HA 0.508 4.678 4.170 -0.000 0.000 0.307 44 I C -1.060 175.024 176.117 -0.055 0.000 1.178 44 I CA -1.151 60.135 61.300 -0.022 0.000 1.001 44 I CB 1.721 39.714 38.000 -0.012 0.000 1.360 44 I HN 0.041 nan 8.210 nan 0.000 0.477 45 V N 1.884 121.748 119.914 -0.085 0.000 2.340 45 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 45 V C -0.250 175.832 176.094 -0.020 0.000 1.017 45 V CA -0.694 61.524 62.300 -0.137 0.000 0.820 45 V CB 0.934 32.517 31.823 -0.401 0.000 1.028 45 V HN 0.502 nan 8.190 nan 0.000 0.436 46 K N 2.790 123.206 120.400 0.027 0.000 2.312 46 K HA 0.287 4.607 4.320 -0.000 0.000 0.287 46 K C 0.941 177.624 176.600 0.139 0.000 1.062 46 K CA -0.540 55.781 56.287 0.057 0.000 0.934 46 K CB 0.960 33.461 32.500 0.001 0.000 1.027 46 K HN 0.394 nan 8.250 nan 0.000 0.478 47 K N 3.042 123.547 120.400 0.175 0.000 2.052 47 K HA -0.166 4.154 4.320 -0.000 0.000 0.215 47 K C -0.066 176.471 176.600 -0.105 0.000 1.053 47 K CA 1.583 57.930 56.287 0.100 0.000 0.934 47 K CB -0.499 32.005 32.500 0.008 0.000 0.717 47 K HN 0.885 nan 8.250 nan 0.000 0.450 48 A N -0.302 122.427 122.820 -0.152 0.000 1.726 48 A HA -0.129 4.191 4.320 -0.000 0.000 0.224 48 A C 0.106 177.576 177.584 -0.189 0.000 1.317 48 A CA 0.240 52.111 52.037 -0.277 0.000 0.685 48 A CB -1.726 16.889 19.000 -0.641 0.000 1.175 48 A HN 0.014 nan 8.150 nan 0.000 0.230 49 V N 3.590 123.443 119.914 -0.102 0.000 2.901 49 V HA 0.128 4.248 4.120 -0.000 0.000 0.307 49 V C 1.597 177.674 176.094 -0.029 0.000 1.084 49 V CA 0.999 63.257 62.300 -0.070 0.000 1.184 49 V CB 0.517 32.322 31.823 -0.031 0.000 0.941 49 V HN 1.228 nan 8.190 nan 0.000 0.493 50 R N 3.641 124.120 120.500 -0.034 0.000 4.874 50 R HA 0.196 4.536 4.340 -0.000 0.000 0.173 50 R C -0.370 175.951 176.300 0.035 0.000 2.034 50 R CA -0.118 55.986 56.100 0.006 0.000 1.630 50 R CB -1.593 28.696 30.300 -0.018 0.000 1.372 50 R HN 0.488 nan 8.270 nan 0.000 0.843 51 V N -2.361 117.593 119.914 0.067 0.000 2.743 51 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 51 V C 1.060 177.193 176.094 0.065 0.000 1.057 51 V CA -0.687 61.648 62.300 0.059 0.000 1.006 51 V CB 1.827 33.686 31.823 0.059 0.000 1.024 51 V HN 0.354 nan 8.190 nan 0.000 0.473 52 S N 2.494 118.214 115.700 0.032 0.000 2.359 52 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 52 S C -0.346 174.246 174.600 -0.012 0.000 1.035 52 S CA 2.058 60.265 58.200 0.012 0.000 1.018 52 S CB -1.557 61.644 63.200 0.003 0.000 0.876 52 S HN 0.890 nan 8.310 nan 0.000 0.448 53 P HA -0.242 nan 4.420 nan 0.000 0.233 53 P C 1.130 178.360 177.300 -0.116 0.000 1.100 53 P CA 2.129 65.203 63.100 -0.042 0.000 1.009 53 P CB 0.068 31.763 31.700 -0.009 0.000 0.759 54 K N -5.953 114.319 120.400 -0.213 0.000 2.596 54 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 54 K C -0.258 176.032 176.600 -0.517 0.000 1.638 54 K CA 0.025 56.077 56.287 -0.391 0.000 1.022 54 K CB 0.752 32.930 32.500 -0.537 0.000 1.382 54 K HN -0.016 nan 8.250 nan 0.000 0.622 55 Y N 2.124 122.426 120.300 0.003 0.000 2.722 55 Y HA 0.268 4.818 4.550 -0.000 0.000 0.314 55 Y C -2.408 173.491 175.900 -0.001 0.000 1.008 55 Y CA -2.634 55.469 58.100 0.004 0.000 1.294 55 Y CB 0.301 38.764 38.460 0.005 0.000 1.231 55 Y HN -0.056 nan 8.280 nan 0.000 0.558 56 P HA -0.156 nan 4.420 nan 0.000 0.242 56 P C -0.609 176.724 177.300 0.055 0.000 1.116 56 P CA 0.902 64.029 63.100 0.046 0.000 0.954 56 P CB 0.015 31.724 31.700 0.015 0.000 0.908 57 Q N 1.079 120.911 119.800 0.053 0.000 2.630 57 Q HA -0.139 4.201 4.340 -0.000 0.000 0.210 57 Q C 0.681 176.705 176.000 0.040 0.000 1.400 57 Q CA 1.052 56.875 55.803 0.033 0.000 0.668 57 Q CB -1.530 27.220 28.738 0.018 0.000 0.781 57 Q HN 0.870 nan 8.270 nan 0.000 0.311 58 G N 0.477 109.293 108.800 0.027 0.000 2.401 58 G HA2 0.526 4.486 3.960 -0.000 0.000 0.068 58 G HA3 0.526 4.486 3.960 -0.000 0.000 0.068 58 G C -0.050 174.832 174.900 -0.030 0.000 0.911 58 G CA 0.310 45.425 45.100 0.024 0.000 1.242 58 G HN 1.536 nan 8.290 nan 0.000 0.504 59 G N -0.781 108.006 108.800 -0.022 0.000 3.292 59 G HA2 0.314 4.274 3.960 -0.000 0.000 0.636 59 G HA3 0.314 4.274 3.960 -0.000 0.000 0.636 59 G C -0.185 174.676 174.900 -0.065 0.000 1.069 59 G CA 0.380 45.404 45.100 -0.126 0.000 0.890 59 G HN 1.727 nan 8.290 nan 0.000 0.427 60 F N 0.944 120.819 119.950 -0.124 0.000 2.942 60 F HA -0.007 4.520 4.527 0.000 0.000 0.281 60 F C 0.245 176.004 175.800 -0.068 0.000 1.039 60 F CA -0.818 57.132 58.000 -0.083 0.000 1.178 60 F CB -0.444 38.529 39.000 -0.045 0.000 2.182 60 F HN 0.620 nan 8.300 nan 0.000 0.420 61 I N 1.845 122.464 120.570 0.083 0.000 2.412 61 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 61 I C -0.192 175.928 176.117 0.005 0.000 0.987 61 I CA 0.120 61.441 61.300 0.035 0.000 1.180 61 I CB 1.193 39.228 38.000 0.059 0.000 1.340 61 I HN 0.153 nan 8.210 nan 0.000 0.455 62 E N 7.065 127.266 120.200 0.002 0.000 2.355 62 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 62 E C -1.291 175.313 176.600 0.007 0.000 0.943 62 E CA -0.586 55.814 56.400 -0.001 0.000 0.806 62 E CB 2.171 31.862 29.700 -0.015 0.000 1.286 62 E HN 0.716 nan 8.360 nan 0.000 0.424 63 K N 0.239 120.641 120.400 0.003 0.000 2.385 63 K HA 0.259 4.579 4.320 -0.000 0.000 0.274 63 K C -0.593 175.993 176.600 -0.024 0.000 0.981 63 K CA -0.357 55.929 56.287 -0.001 0.000 1.400 63 K CB 0.419 32.922 32.500 0.005 0.000 2.019 63 K HN 0.339 nan 8.250 nan 0.000 0.855 64 E N 0.307 120.486 120.200 -0.036 0.000 2.171 64 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 64 E C -1.320 175.236 176.600 -0.074 0.000 0.916 64 E CA -0.548 55.809 56.400 -0.071 0.000 0.774 64 E CB 1.873 31.527 29.700 -0.077 0.000 1.128 64 E HN 0.566 nan 8.360 nan 0.000 0.403 65 A N 4.587 127.346 122.820 -0.102 0.000 2.498 65 A HA 0.186 4.506 4.320 -0.000 0.000 0.239 65 A C -1.504 176.035 177.584 -0.074 0.000 1.068 65 A CA -0.891 51.099 52.037 -0.078 0.000 0.766 65 A CB -0.030 18.917 19.000 -0.088 0.000 1.003 65 A HN 0.520 nan 8.150 nan 0.000 0.497 66 P HA -0.123 nan 4.420 nan 0.000 0.217 66 P C 0.004 177.284 177.300 -0.034 0.000 1.162 66 P CA 1.213 64.295 63.100 -0.030 0.000 0.901 66 P CB -0.138 31.559 31.700 -0.004 0.000 0.793 67 L N -2.182 119.034 121.223 -0.012 0.000 2.626 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.571 67 L C -0.047 176.855 176.870 0.054 0.000 1.001 67 L CA 0.329 55.175 54.840 0.010 0.000 1.280 67 L CB -1.446 40.589 42.059 -0.040 0.000 1.779 67 L HN 0.356 nan 8.230 nan 0.000 0.887 68 H N 5.415 124.504 119.070 0.032 0.000 3.184 68 H HA 0.184 4.740 4.556 -0.000 0.000 0.274 68 H C 1.446 176.827 175.328 0.088 0.000 0.962 68 H CA 0.779 56.880 56.048 0.088 0.000 1.441 68 H CB 0.942 30.761 29.762 0.095 0.000 1.518 68 H HN 0.815 nan 8.280 nan 0.000 0.539 69 A N 3.980 126.707 122.820 -0.155 0.000 2.104 69 A HA -0.256 4.064 4.320 -0.000 0.000 0.223 69 A C 2.567 180.190 177.584 0.065 0.000 1.164 69 A CA 1.956 53.883 52.037 -0.184 0.000 0.659 69 A CB -0.563 18.052 19.000 -0.642 0.000 0.808 69 A HN 0.725 nan 8.150 nan 0.000 0.465 70 S N -0.715 115.211 115.700 0.376 0.000 2.447 70 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 70 S C 1.677 176.413 174.600 0.228 0.000 1.006 70 S CA 1.374 59.815 58.200 0.401 0.000 0.957 70 S CB -0.295 63.222 63.200 0.528 0.000 0.773 70 S HN 0.653 nan 8.310 nan 0.000 0.507 71 K N 1.033 121.556 120.400 0.205 0.000 2.444 71 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 71 K C 0.452 177.091 176.600 0.064 0.000 1.024 71 K CA 0.214 56.569 56.287 0.113 0.000 1.077 71 K CB 0.468 33.032 32.500 0.107 0.000 0.833 71 K HN 0.462 nan 8.250 nan 0.000 0.517 72 V N -1.047 118.892 119.914 0.040 0.000 2.975 72 V HA 0.548 4.668 4.120 -0.000 0.000 0.318 72 V C -0.453 175.642 176.094 0.002 0.000 1.077 72 V CA -1.195 61.108 62.300 0.005 0.000 1.000 72 V CB 1.671 33.474 31.823 -0.034 0.000 1.066 72 V HN 0.043 nan 8.190 nan 0.000 0.452 73 R N 1.821 122.320 120.500 -0.003 0.000 2.626 73 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 73 R C -3.029 173.266 176.300 -0.009 0.000 1.031 73 R CA -1.601 54.498 56.100 -0.001 0.000 0.898 73 R CB 2.816 33.123 30.300 0.011 0.000 1.222 73 R HN 0.594 nan 8.270 nan 0.000 0.455 74 P HA 0.295 nan 4.420 nan 0.000 0.274 74 P C -0.745 176.553 177.300 -0.004 0.000 1.256 74 P CA -0.282 62.811 63.100 -0.012 0.000 0.795 74 P CB 1.391 33.083 31.700 -0.014 0.000 1.038 75 I N -0.581 119.986 120.570 -0.005 0.000 2.722 75 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 75 I C -1.909 174.207 176.117 -0.001 0.000 1.267 75 I CA -0.569 60.730 61.300 -0.001 0.000 1.036 75 I CB 1.675 39.675 38.000 0.000 0.000 1.281 75 I HN 0.425 nan 8.210 nan 0.000 0.423 76 C N 6.757 126.057 119.300 0.001 0.000 3.171 76 C HA 0.505 4.965 4.460 -0.000 0.000 0.336 76 C C -2.466 172.525 174.990 0.002 0.000 1.198 76 C CA -0.451 58.568 59.018 0.001 0.000 1.319 76 C CB 2.190 29.931 27.740 0.001 0.000 1.682 76 C HN 0.778 nan 8.230 nan 0.000 0.497 77 P HA -0.148 nan 4.420 nan 0.000 0.015 77 P C -0.030 177.271 177.300 0.002 0.000 0.566 77 P CA 2.160 65.261 63.100 0.001 0.000 1.034 77 P CB -0.575 31.126 31.700 0.001 0.000 1.905 78 A N -2.753 120.069 122.820 0.002 0.000 4.731 78 A HA 0.365 4.685 4.320 -0.000 0.000 0.142 78 A C 0.296 177.882 177.584 0.003 0.000 1.163 78 A CA -0.023 52.016 52.037 0.003 0.000 1.193 78 A CB -0.621 18.381 19.000 0.003 0.000 1.702 78 A HN 0.390 nan 8.150 nan 0.000 0.820 79 C N -1.219 118.083 119.300 0.004 0.000 2.942 79 C HA 0.895 5.355 4.460 -0.000 0.000 0.353 79 C C 2.079 177.072 174.990 0.005 0.000 2.933 79 C CA 0.449 59.469 59.018 0.005 0.000 1.840 79 C CB 0.086 27.829 27.740 0.005 0.000 2.833 79 C HN 2.272 nan 8.230 nan 0.000 0.440 80 G N 0.201 109.005 108.800 0.007 0.000 2.470 80 G HA2 0.230 4.190 3.960 -0.000 0.000 0.173 80 G HA3 0.230 4.190 3.960 -0.000 0.000 0.173 80 G C -0.258 174.647 174.900 0.008 0.000 1.515 80 G CA 0.966 46.071 45.100 0.008 0.000 0.889 80 G HN 1.163 nan 8.290 nan 0.000 0.467 81 K N -1.066 119.340 120.400 0.010 0.000 5.986 81 K HA -0.115 4.205 4.320 -0.000 0.000 0.697 81 K C -2.575 174.032 176.600 0.012 0.000 2.469 81 K CA -0.100 56.194 56.287 0.011 0.000 1.880 81 K CB -0.804 31.702 32.500 0.009 0.000 2.721 81 K HN 0.249 nan 8.250 nan 0.000 0.159 82 P HA 0.009 nan 4.420 nan 0.000 0.300 82 P C -0.288 177.022 177.300 0.016 0.000 1.294 82 P CA -0.165 62.946 63.100 0.019 0.000 0.757 82 P CB 0.397 32.111 31.700 0.022 0.000 1.377 83 T N -3.317 111.249 114.554 0.019 0.000 2.912 83 T HA 0.671 5.021 4.350 -0.000 0.000 0.299 83 T C -0.797 173.915 174.700 0.020 0.000 1.052 83 T CA -0.882 61.229 62.100 0.018 0.000 0.996 83 T CB 1.851 70.730 68.868 0.017 0.000 1.070 83 T HN 0.270 nan 8.240 nan 0.000 0.465 84 R N 1.189 121.699 120.500 0.017 0.000 2.923 84 R HA 0.859 5.199 4.340 -0.000 0.000 0.252 84 R C -1.466 174.845 176.300 0.018 0.000 1.130 84 R CA -0.890 55.221 56.100 0.018 0.000 1.043 84 R CB 2.012 32.322 30.300 0.016 0.000 1.205 84 R HN 0.618 nan 8.270 nan 0.000 0.495 85 V N 1.909 121.835 119.914 0.019 0.000 2.588 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 85 V C -0.487 175.620 176.094 0.020 0.000 1.042 85 V CA -0.859 61.453 62.300 0.019 0.000 0.877 85 V CB 1.605 33.440 31.823 0.019 0.000 0.996 85 V HN 0.687 nan 8.190 nan 0.000 0.425 86 R N 2.910 123.424 120.500 0.023 0.000 2.778 86 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 86 R C 1.124 177.444 176.300 0.032 0.000 0.977 86 R CA -0.617 55.500 56.100 0.028 0.000 0.950 86 R CB 2.021 32.339 30.300 0.029 0.000 1.165 86 R HN 0.866 nan 8.270 nan 0.000 0.474 87 K N 1.519 121.942 120.400 0.040 0.000 2.025 87 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 87 K C 0.156 176.789 176.600 0.055 0.000 1.049 87 K CA 1.233 57.545 56.287 0.041 0.000 0.933 87 K CB -0.003 32.526 32.500 0.047 0.000 0.714 87 K HN 0.587 nan 8.250 nan 0.000 0.438 88 K N -1.798 118.653 120.400 0.084 0.000 3.470 88 K HA -0.200 4.120 4.320 -0.000 0.000 0.305 88 K C -0.189 176.536 176.600 0.208 0.000 1.363 88 K CA 0.750 57.103 56.287 0.109 0.000 0.927 88 K CB -2.146 30.396 32.500 0.071 0.000 1.355 88 K HN 0.457 nan 8.250 nan 0.000 0.466 89 F N -1.603 118.348 119.950 0.002 0.000 2.935 89 F HA -0.376 4.151 4.527 0.000 0.000 0.317 89 F C 0.384 176.185 175.800 0.002 0.000 0.699 89 F CA 2.219 60.220 58.000 0.002 0.000 1.127 89 F CB -1.048 37.953 39.000 0.002 0.000 1.491 89 F HN 0.273 nan 8.300 nan 0.000 0.337 90 L N -6.066 115.131 121.223 -0.043 0.000 1.998 90 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 90 L C 0.960 177.810 176.870 -0.034 0.000 1.211 90 L CA -0.059 54.723 54.840 -0.098 0.000 1.390 90 L CB -0.691 41.323 42.059 -0.075 0.000 2.641 90 L HN -0.116 nan 8.230 nan 0.000 0.506 91 E N 1.521 121.725 120.200 0.007 0.000 3.491 91 E HA 0.509 4.859 4.350 -0.000 0.000 0.337 91 E C -0.734 175.873 176.600 0.012 0.000 0.545 91 E CA -0.326 56.080 56.400 0.009 0.000 2.130 91 E CB 0.104 29.815 29.700 0.019 0.000 2.087 91 E HN 0.262 nan 8.360 nan 0.000 0.434 92 N N -1.039 117.671 118.700 0.017 0.000 2.666 92 N HA 0.440 5.180 4.740 -0.000 0.000 0.260 92 N C -1.583 173.938 175.510 0.018 0.000 1.077 92 N CA -0.002 53.059 53.050 0.017 0.000 1.026 92 N CB 1.717 40.211 38.487 0.011 0.000 1.653 92 N HN 0.472 nan 8.380 nan 0.000 0.533 93 G N 1.251 110.063 108.800 0.021 0.000 2.704 93 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 93 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 93 G C -1.589 173.322 174.900 0.018 0.000 1.421 93 G CA -0.928 44.183 45.100 0.019 0.000 0.870 93 G HN 0.622 nan 8.290 nan 0.000 0.492 94 K N 0.465 120.874 120.400 0.015 0.000 2.211 94 K HA 0.663 4.983 4.320 -0.000 0.000 0.275 94 K C -0.421 176.187 176.600 0.013 0.000 1.024 94 K CA -0.851 55.445 56.287 0.015 0.000 0.887 94 K CB 2.505 35.014 32.500 0.014 0.000 1.084 94 K HN 0.462 nan 8.250 nan 0.000 0.463 95 K N 4.073 124.480 120.400 0.013 0.000 2.340 95 K HA 0.362 4.682 4.320 -0.000 0.000 0.244 95 K C -0.183 176.423 176.600 0.011 0.000 0.973 95 K CA -0.894 55.400 56.287 0.011 0.000 0.828 95 K CB 1.260 33.768 32.500 0.012 0.000 1.226 95 K HN 0.680 nan 8.250 nan 0.000 0.437 96 I N 1.049 121.624 120.570 0.009 0.000 2.590 96 I HA 0.031 4.201 4.170 -0.000 0.000 0.167 96 I C 0.368 176.490 176.117 0.010 0.000 1.434 96 I CA -0.280 61.025 61.300 0.009 0.000 0.559 96 I CB -0.005 37.999 38.000 0.007 0.000 1.902 96 I HN 0.609 nan 8.210 nan 0.000 1.069 97 R N -0.028 120.477 120.500 0.009 0.000 2.415 97 R HA 0.565 4.905 4.340 -0.000 0.000 0.292 97 R C -1.341 174.963 176.300 0.007 0.000 1.295 97 R CA -0.611 55.494 56.100 0.009 0.000 1.137 97 R CB 0.952 31.258 30.300 0.009 0.000 1.135 97 R HN 0.262 nan 8.270 nan 0.000 0.560 98 V N 2.325 122.243 119.914 0.006 0.000 6.341 98 V HA -0.295 3.825 4.120 -0.000 0.000 0.328 98 V C -0.136 175.960 176.094 0.004 0.000 0.496 98 V CA 0.800 63.103 62.300 0.005 0.000 0.895 98 V CB -2.430 29.395 31.823 0.004 0.000 0.869 98 V HN 1.071 nan 8.190 nan 0.000 0.630 99 C N -0.407 118.896 119.300 0.004 0.000 3.302 99 C HA 0.886 5.346 4.460 -0.000 0.000 0.318 99 C C 0.085 175.078 174.990 0.004 0.000 2.009 99 C CA 0.130 59.151 59.018 0.004 0.000 1.085 99 C CB 0.968 28.711 27.740 0.004 0.000 2.243 99 C HN 2.298 nan 8.230 nan 0.000 0.387 100 A N 0.304 123.127 122.820 0.005 0.000 2.583 100 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 100 A C -0.693 176.894 177.584 0.005 0.000 1.045 100 A CA 0.607 52.647 52.037 0.006 0.000 0.672 100 A CB 0.729 19.732 19.000 0.005 0.000 1.283 100 A HN 1.439 nan 8.150 nan 0.000 0.419 101 K N -1.593 118.811 120.400 0.007 0.000 1.786 101 K HA 0.006 4.326 4.320 -0.000 0.000 0.615 101 K C -0.013 176.589 176.600 0.003 0.000 1.705 101 K CA 1.742 58.033 56.287 0.006 0.000 1.113 101 K CB -0.985 31.518 32.500 0.005 0.000 1.859 101 K HN 2.807 nan 8.250 nan 0.000 0.668 102 C N 0.000 119.301 119.300 0.001 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568