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 2j03_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 0.000 176.284 176.300 -0.027 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 V N 0.484 120.384 119.914 -0.023 0.000 2.471 3 V HA -0.412 3.708 4.120 -0.000 0.000 0.132 3 V C 1.496 177.570 176.094 -0.032 0.000 0.451 3 V CA 2.420 64.708 62.300 -0.021 0.000 1.274 3 V CB -1.835 29.976 31.823 -0.019 0.000 1.494 3 V HN 0.912 nan 8.190 nan 0.000 1.012 4 K N 0.887 121.256 120.400 -0.051 0.000 2.314 4 K HA 0.197 4.517 4.320 -0.000 0.000 0.198 4 K C 1.032 177.535 176.600 -0.162 0.000 1.045 4 K CA 0.743 56.983 56.287 -0.078 0.000 0.988 4 K CB 0.091 32.543 32.500 -0.080 0.000 0.783 4 K HN 0.707 nan 8.250 nan 0.000 0.484 5 M N 2.044 121.557 119.600 -0.145 0.000 2.250 5 M HA 0.122 4.602 4.480 -0.000 0.000 0.337 5 M C -0.630 175.641 176.300 -0.049 0.000 1.161 5 M CA 0.160 55.352 55.300 -0.179 0.000 1.088 5 M CB -0.241 32.328 32.600 -0.051 0.000 1.639 5 M HN 0.221 nan 8.290 nan 0.000 0.447 6 H N 1.624 120.739 119.070 0.075 0.000 3.476 6 H HA 0.684 5.240 4.556 -0.000 0.000 0.317 6 H C 0.567 175.896 175.328 0.002 0.000 1.674 6 H CA -0.577 55.508 56.048 0.062 0.000 1.247 6 H CB -0.798 28.957 29.762 -0.013 0.000 1.740 6 H HN 0.456 nan 8.280 nan 0.000 0.667 7 V N -0.437 119.546 119.914 0.116 0.000 2.188 7 V HA -0.005 4.115 4.120 -0.000 0.000 0.155 7 V C 0.267 176.336 176.094 -0.042 0.000 0.838 7 V CA 0.243 62.545 62.300 0.003 0.000 1.237 7 V CB -1.193 30.602 31.823 -0.048 0.000 0.748 7 V HN 0.645 nan 8.190 nan 0.000 0.446 8 K N 1.837 122.170 120.400 -0.112 0.000 2.552 8 K HA 0.111 4.431 4.320 -0.000 0.000 0.276 8 K C 0.081 176.629 176.600 -0.088 0.000 0.960 8 K CA 0.656 56.885 56.287 -0.097 0.000 0.961 8 K CB -0.188 32.241 32.500 -0.117 0.000 0.902 8 K HN 0.839 nan 8.250 nan 0.000 0.515 9 K N -0.760 119.612 120.400 -0.047 0.000 1.728 9 K HA 0.452 4.772 4.320 -0.000 0.000 0.279 9 K C 0.473 177.056 176.600 -0.028 0.000 0.920 9 K CA -0.842 55.431 56.287 -0.022 0.000 0.809 9 K CB -0.092 32.412 32.500 0.006 0.000 2.860 9 K HN 0.452 nan 8.250 nan 0.000 1.027 10 G N 1.933 110.724 108.800 -0.015 0.000 3.090 10 G HA2 0.216 4.176 3.960 -0.000 0.000 0.259 10 G HA3 0.216 4.176 3.960 -0.000 0.000 0.259 10 G C -1.014 173.876 174.900 -0.017 0.000 0.797 10 G CA 0.228 45.318 45.100 -0.017 0.000 2.032 10 G HN 0.576 nan 8.290 nan 0.000 0.614 11 D N -1.671 118.714 120.400 -0.024 0.000 2.812 11 D HA 0.380 5.020 4.640 -0.000 0.000 0.318 11 D C -0.415 175.870 176.300 -0.025 0.000 1.234 11 D CA -0.711 53.277 54.000 -0.021 0.000 0.989 11 D CB 0.204 40.994 40.800 -0.016 0.000 1.442 11 D HN -0.133 nan 8.370 nan 0.000 0.537 12 T N 0.319 114.862 114.554 -0.019 0.000 2.799 12 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 12 T C -0.017 174.670 174.700 -0.022 0.000 0.947 12 T CA -0.307 61.782 62.100 -0.019 0.000 1.141 12 T CB 0.288 69.148 68.868 -0.012 0.000 0.891 12 T HN 0.322 nan 8.240 nan 0.000 0.533 13 V N 3.446 123.345 119.914 -0.026 0.000 3.158 13 V HA 0.758 4.878 4.120 -0.000 0.000 0.315 13 V C -0.615 175.468 176.094 -0.018 0.000 1.148 13 V CA -1.253 61.030 62.300 -0.028 0.000 1.042 13 V CB 1.916 33.712 31.823 -0.045 0.000 1.101 13 V HN 0.693 nan 8.190 nan 0.000 0.448 14 L N 0.571 121.784 121.223 -0.015 0.000 2.410 14 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 14 L C -0.179 176.691 176.870 -0.001 0.000 0.983 14 L CA 0.043 54.881 54.840 -0.003 0.000 0.822 14 L CB 1.713 43.772 42.059 -0.000 0.000 1.285 14 L HN 0.416 nan 8.230 nan 0.000 0.409 15 V N 3.700 123.623 119.914 0.015 0.000 4.037 15 V HA 0.646 4.766 4.120 -0.000 0.000 0.263 15 V C 1.183 177.292 176.094 0.025 0.000 0.880 15 V CA 0.725 63.040 62.300 0.024 0.000 0.823 15 V CB 0.693 32.554 31.823 0.064 0.000 1.171 15 V HN 1.299 nan 8.190 nan 0.000 0.378 16 A N -1.481 121.361 122.820 0.037 0.000 2.402 16 A HA 0.075 4.395 4.320 -0.000 0.000 0.221 16 A C 1.233 178.833 177.584 0.027 0.000 2.887 16 A CA 0.671 52.723 52.037 0.025 0.000 1.591 16 A CB -1.626 17.380 19.000 0.011 0.000 0.160 16 A HN 0.982 nan 8.150 nan 0.000 0.567 17 S N -0.056 115.673 115.700 0.048 0.000 2.404 17 S HA 0.469 4.939 4.470 -0.000 0.000 0.191 17 S C 1.573 176.203 174.600 0.049 0.000 1.254 17 S CA 1.833 60.063 58.200 0.051 0.000 1.821 17 S CB -0.568 62.685 63.200 0.087 0.000 0.822 17 S HN 1.905 nan 8.310 nan 0.000 0.370 18 G N 0.201 109.048 108.800 0.079 0.000 2.683 18 G HA2 0.253 4.213 3.960 -0.000 0.000 0.149 18 G HA3 0.253 4.213 3.960 -0.000 0.000 0.149 18 G C 0.833 175.756 174.900 0.039 0.000 1.467 18 G CA -0.098 45.031 45.100 0.049 0.000 0.806 18 G HN 0.420 nan 8.290 nan 0.000 0.709 19 K N -0.378 120.060 120.400 0.064 0.000 2.362 19 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 19 K C 0.727 177.096 176.600 -0.384 0.000 1.045 19 K CA 1.245 57.480 56.287 -0.087 0.000 0.936 19 K CB -0.149 32.361 32.500 0.016 0.000 0.747 19 K HN 0.448 nan 8.250 nan 0.000 0.467 20 Y N -0.133 120.167 120.300 0.000 0.000 2.675 20 Y HA 0.150 4.700 4.550 -0.000 0.000 0.248 20 Y C -0.196 175.702 175.900 -0.003 0.000 1.161 20 Y CA -1.243 56.857 58.100 -0.001 0.000 1.203 20 Y CB 0.388 38.847 38.460 -0.001 0.000 1.262 20 Y HN -0.247 nan 8.280 nan 0.000 0.544 21 K N 2.143 122.588 120.400 0.073 0.000 2.397 21 K HA 0.125 4.445 4.320 -0.000 0.000 0.263 21 K C 0.565 177.186 176.600 0.035 0.000 1.143 21 K CA 1.304 57.617 56.287 0.044 0.000 1.207 21 K CB -0.886 31.622 32.500 0.013 0.000 0.804 21 K HN 0.564 nan 8.250 nan 0.000 0.494 22 G N 4.632 113.456 108.800 0.041 0.000 3.038 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.241 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.241 22 G C -0.458 174.467 174.900 0.043 0.000 0.968 22 G CA 0.078 45.196 45.100 0.031 0.000 0.949 22 G HN 0.691 nan 8.290 nan 0.000 0.394 23 R N 1.867 122.397 120.500 0.050 0.000 2.891 23 R HA 0.196 4.536 4.340 -0.000 0.000 0.202 23 R C 0.521 176.845 176.300 0.040 0.000 1.510 23 R CA -0.679 55.456 56.100 0.059 0.000 1.294 23 R CB 0.729 31.099 30.300 0.117 0.000 1.556 23 R HN 0.545 nan 8.270 nan 0.000 0.694 24 V N 1.059 120.987 119.914 0.023 0.000 2.839 24 V HA 0.006 4.126 4.120 -0.000 0.000 0.296 24 V C 1.073 177.173 176.094 0.010 0.000 1.239 24 V CA 1.109 63.416 62.300 0.012 0.000 1.349 24 V CB 0.429 32.256 31.823 0.008 0.000 0.852 24 V HN 0.741 nan 8.190 nan 0.000 0.504 25 G N 3.812 112.611 108.800 -0.001 0.000 2.704 25 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 25 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 25 G C -1.010 173.881 174.900 -0.015 0.000 1.421 25 G CA -0.878 44.218 45.100 -0.006 0.000 0.870 25 G HN 0.714 nan 8.290 nan 0.000 0.492 26 K N 0.069 120.459 120.400 -0.016 0.000 2.132 26 K HA 0.455 4.775 4.320 -0.000 0.000 0.240 26 K C 0.985 177.568 176.600 -0.028 0.000 1.036 26 K CA -0.536 55.739 56.287 -0.019 0.000 0.888 26 K CB 0.556 33.047 32.500 -0.015 0.000 1.071 26 K HN 0.317 nan 8.250 nan 0.000 0.502 27 V N 2.041 121.938 119.914 -0.028 0.000 3.136 27 V HA -0.265 3.855 4.120 -0.000 0.000 0.256 27 V C 1.432 177.500 176.094 -0.044 0.000 1.631 27 V CA 1.437 63.715 62.300 -0.035 0.000 1.553 27 V CB -0.165 31.641 31.823 -0.028 0.000 0.980 27 V HN 1.012 nan 8.190 nan 0.000 0.536 28 K N 0.423 120.790 120.400 -0.055 0.000 2.391 28 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 28 K C 0.161 176.728 176.600 -0.056 0.000 1.087 28 K CA 0.447 56.695 56.287 -0.065 0.000 1.012 28 K CB 0.502 32.948 32.500 -0.090 0.000 0.925 28 K HN 0.613 nan 8.250 nan 0.000 0.547 29 E N 0.830 121.003 120.200 -0.045 0.000 2.305 29 E HA -0.108 4.242 4.350 -0.000 0.000 0.242 29 E C -0.723 175.859 176.600 -0.030 0.000 1.143 29 E CA 0.616 56.997 56.400 -0.031 0.000 0.716 29 E CB -2.328 27.356 29.700 -0.027 0.000 1.255 29 E HN 0.253 nan 8.360 nan 0.000 0.391 30 V N 0.966 120.857 119.914 -0.039 0.000 3.041 30 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 30 V C 1.972 178.073 176.094 0.012 0.000 1.790 30 V CA 1.195 63.477 62.300 -0.030 0.000 1.647 30 V CB 0.098 31.937 31.823 0.027 0.000 0.890 30 V HN 0.450 nan 8.190 nan 0.000 0.512 31 L N 6.520 127.761 121.223 0.030 0.000 1.909 31 L HA 0.043 4.383 4.340 -0.000 0.000 0.216 31 L C 0.209 177.116 176.870 0.063 0.000 1.097 31 L CA 2.694 57.561 54.840 0.045 0.000 0.777 31 L CB -1.696 40.391 42.059 0.048 0.000 0.887 31 L HN 0.766 nan 8.230 nan 0.000 0.432 32 P HA 0.044 nan 4.420 nan 0.000 0.291 32 P C 0.623 177.991 177.300 0.114 0.000 1.341 32 P CA 0.109 63.312 63.100 0.172 0.000 0.999 32 P CB 0.257 31.980 31.700 0.038 0.000 1.501 33 K N 1.417 121.849 120.400 0.054 0.000 2.878 33 K HA 0.022 4.342 4.320 -0.000 0.000 0.242 33 K C 0.740 177.362 176.600 0.038 0.000 0.985 33 K CA 0.510 56.817 56.287 0.033 0.000 1.168 33 K CB -0.199 32.308 32.500 0.012 0.000 0.993 33 K HN -0.011 nan 8.250 nan 0.000 0.476 34 K N -2.017 118.426 120.400 0.072 0.000 2.473 34 K HA -0.025 4.295 4.320 -0.000 0.000 0.183 34 K C -0.973 175.688 176.600 0.102 0.000 1.854 34 K CA -0.233 56.084 56.287 0.050 0.000 1.084 34 K CB 0.506 33.016 32.500 0.018 0.000 1.684 34 K HN 0.090 nan 8.250 nan 0.000 0.565 35 Y N 0.290 120.564 120.300 -0.044 0.000 3.568 35 Y HA -0.283 4.267 4.550 -0.000 0.000 0.220 35 Y C -0.860 174.939 175.900 -0.169 0.000 1.319 35 Y CA 0.440 58.506 58.100 -0.056 0.000 1.629 35 Y CB -1.469 36.888 38.460 -0.170 0.000 1.515 35 Y HN 0.194 nan 8.280 nan 0.000 0.613 36 A N -0.365 122.406 122.820 -0.081 0.000 2.355 36 A HA 0.824 5.144 4.320 -0.000 0.000 0.324 36 A C 0.617 178.124 177.584 -0.129 0.000 1.117 36 A CA -0.190 51.782 52.037 -0.110 0.000 0.785 36 A CB 1.323 20.288 19.000 -0.059 0.000 1.254 36 A HN 0.785 nan 8.150 nan 0.000 0.453 37 V N 0.131 119.968 119.914 -0.127 0.000 2.785 37 V HA 0.383 4.503 4.120 -0.000 0.000 0.226 37 V C 1.339 177.377 176.094 -0.093 0.000 1.127 37 V CA 0.795 63.016 62.300 -0.131 0.000 1.193 37 V CB -0.786 30.954 31.823 -0.137 0.000 0.926 37 V HN 1.002 nan 8.190 nan 0.000 0.507 38 I N -2.294 118.223 120.570 -0.089 0.000 3.812 38 I HA -0.270 3.900 4.170 -0.000 0.000 0.195 38 I C 1.554 177.615 176.117 -0.093 0.000 0.949 38 I CA 1.191 62.440 61.300 -0.085 0.000 1.605 38 I CB -1.432 36.528 38.000 -0.067 0.000 2.608 38 I HN 0.424 nan 8.210 nan 0.000 0.587 39 V N 0.922 120.789 119.914 -0.078 0.000 0.686 39 V HA -0.402 3.718 4.120 -0.000 0.000 0.092 39 V C 0.928 176.984 176.094 -0.063 0.000 0.856 39 V CA 2.782 65.041 62.300 -0.069 0.000 3.113 39 V CB -1.077 30.701 31.823 -0.074 0.000 0.236 39 V HN 0.740 nan 8.190 nan 0.000 0.173 40 E N -0.278 119.877 120.200 -0.075 0.000 2.513 40 E HA 0.238 4.588 4.350 -0.000 0.000 0.159 40 E C 0.764 177.310 176.600 -0.089 0.000 0.884 40 E CA 0.822 57.185 56.400 -0.061 0.000 1.351 40 E CB 0.227 29.913 29.700 -0.023 0.000 1.203 40 E HN 0.810 nan 8.360 nan 0.000 0.584 41 G N 1.407 110.096 108.800 -0.185 0.000 2.713 41 G HA2 0.004 3.964 3.960 -0.000 0.000 0.170 41 G HA3 0.004 3.964 3.960 -0.000 0.000 0.170 41 G C 0.476 174.890 174.900 -0.810 0.000 1.724 41 G CA 0.307 45.149 45.100 -0.430 0.000 0.892 41 G HN 0.014 nan 8.290 nan 0.000 0.376 42 V N 1.805 120.934 119.914 -1.308 0.000 2.442 42 V HA 0.072 4.192 4.120 -0.000 0.000 0.272 42 V C -0.211 175.706 176.094 -0.295 0.000 0.989 42 V CA 0.292 62.102 62.300 -0.816 0.000 1.123 42 V CB -0.095 31.446 31.823 -0.469 0.000 1.008 42 V HN 0.416 nan 8.190 nan 0.000 0.469 43 N N 4.251 122.876 118.700 -0.126 0.000 2.699 43 N HA 0.408 5.148 4.740 -0.000 0.000 0.317 43 N C 0.082 175.577 175.510 -0.025 0.000 1.661 43 N CA -0.325 52.686 53.050 -0.065 0.000 0.979 43 N CB 0.203 38.669 38.487 -0.035 0.000 1.329 43 N HN 0.654 nan 8.380 nan 0.000 0.497 44 I N 0.156 120.712 120.570 -0.025 0.000 3.110 44 I HA -0.140 4.030 4.170 -0.000 0.000 0.305 44 I C 0.310 176.399 176.117 -0.046 0.000 1.232 44 I CA 0.422 61.712 61.300 -0.016 0.000 1.431 44 I CB 0.253 38.242 38.000 -0.018 0.000 1.320 44 I HN -0.124 nan 8.210 nan 0.000 0.583 45 V N 6.151 126.026 119.914 -0.065 0.000 2.513 45 V HA 0.329 4.449 4.120 -0.000 0.000 0.299 45 V C 0.321 176.269 176.094 -0.243 0.000 1.035 45 V CA -0.737 61.474 62.300 -0.149 0.000 0.889 45 V CB 1.633 33.376 31.823 -0.134 0.000 0.988 45 V HN 0.710 nan 8.190 nan 0.000 0.440 46 K N 2.430 122.637 120.400 -0.320 0.000 2.443 46 K HA 0.582 4.902 4.320 -0.000 0.000 0.284 46 K C -0.229 176.027 176.600 -0.574 0.000 0.992 46 K CA -0.829 55.267 56.287 -0.318 0.000 1.292 46 K CB 0.645 33.034 32.500 -0.185 0.000 1.705 46 K HN 0.420 nan 8.250 nan 0.000 0.778 47 K N 0.935 121.137 120.400 -0.329 0.000 3.045 47 K HA 0.284 4.604 4.320 -0.000 0.000 0.211 47 K C -0.963 175.593 176.600 -0.072 0.000 1.141 47 K CA -0.299 55.856 56.287 -0.219 0.000 1.036 47 K CB 1.335 33.819 32.500 -0.026 0.000 0.851 47 K HN 0.577 nan 8.250 nan 0.000 0.462 48 A N 1.015 123.763 122.820 -0.121 0.000 2.494 48 A HA -0.081 4.239 4.320 -0.000 0.000 0.291 48 A C 0.863 178.474 177.584 0.045 0.000 0.951 48 A CA 0.737 52.762 52.037 -0.020 0.000 1.099 48 A CB -0.333 18.664 19.000 -0.005 0.000 0.783 48 A HN 0.283 nan 8.150 nan 0.000 0.433 49 V N 2.481 122.414 119.914 0.032 0.000 3.184 49 V HA 0.138 4.258 4.120 -0.000 0.000 0.214 49 V C 0.876 176.974 176.094 0.007 0.000 1.570 49 V CA 0.623 62.943 62.300 0.033 0.000 1.160 49 V CB -1.046 30.795 31.823 0.030 0.000 1.098 49 V HN 1.173 nan 8.190 nan 0.000 0.483 50 R N -0.588 119.913 120.500 0.001 0.000 4.101 50 R HA -0.189 4.151 4.340 -0.000 0.000 0.334 50 R C 0.765 177.054 176.300 -0.018 0.000 0.241 50 R CA 0.709 56.805 56.100 -0.008 0.000 1.103 50 R CB -1.482 28.816 30.300 -0.003 0.000 1.122 50 R HN 0.108 nan 8.270 nan 0.000 0.500 51 V N 0.182 120.082 119.914 -0.023 0.000 2.719 51 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 51 V C 0.789 176.858 176.094 -0.041 0.000 1.065 51 V CA 1.852 64.136 62.300 -0.026 0.000 1.086 51 V CB -0.195 31.614 31.823 -0.022 0.000 0.700 51 V HN 0.642 nan 8.190 nan 0.000 0.467 52 S N -0.778 114.883 115.700 -0.064 0.000 2.779 52 S HA 0.487 4.957 4.470 -0.000 0.000 0.293 52 S C -2.717 171.793 174.600 -0.151 0.000 1.150 52 S CA -1.229 56.914 58.200 -0.096 0.000 1.057 52 S CB 1.664 64.801 63.200 -0.105 0.000 1.021 52 S HN 0.080 nan 8.310 nan 0.000 0.485 53 P HA 0.089 nan 4.420 nan 0.000 0.286 53 P C 0.118 177.275 177.300 -0.238 0.000 1.577 53 P CA -0.052 62.968 63.100 -0.134 0.000 0.805 53 P CB -0.263 31.401 31.700 -0.058 0.000 1.706 54 K N 1.695 121.842 120.400 -0.422 0.000 2.455 54 K HA -0.066 4.254 4.320 -0.000 0.000 0.269 54 K C -0.275 175.870 176.600 -0.757 0.000 0.972 54 K CA -0.190 55.763 56.287 -0.556 0.000 0.938 54 K CB -0.090 31.989 32.500 -0.701 0.000 0.931 54 K HN 0.180 nan 8.250 nan 0.000 0.507 55 Y N -0.700 119.604 120.300 0.008 0.000 2.595 55 Y HA -0.277 4.273 4.550 -0.000 0.000 0.071 55 Y C -2.242 173.666 175.900 0.012 0.000 1.761 55 Y CA -0.517 57.588 58.100 0.009 0.000 1.349 55 Y CB -2.491 35.974 38.460 0.008 0.000 1.993 55 Y HN 0.854 nan 8.280 nan 0.000 0.269 56 P HA -0.309 nan 4.420 nan 0.000 0.299 56 P C 0.739 178.100 177.300 0.103 0.000 1.963 56 P CA 2.152 65.317 63.100 0.109 0.000 1.761 56 P CB 0.197 31.963 31.700 0.110 0.000 0.247 57 Q N -0.922 118.938 119.800 0.100 0.000 2.972 57 Q HA 0.461 4.801 4.340 -0.000 0.000 0.228 57 Q C 1.117 177.196 176.000 0.132 0.000 1.152 57 Q CA 0.593 56.453 55.803 0.096 0.000 0.505 57 Q CB -0.479 28.311 28.738 0.086 0.000 5.275 57 Q HN 0.647 nan 8.270 nan 0.000 0.346 58 G N -1.571 107.307 108.800 0.130 0.000 3.253 58 G HA2 0.625 4.585 3.960 -0.000 0.000 0.175 58 G HA3 0.625 4.585 3.960 -0.000 0.000 0.175 58 G C -1.118 173.869 174.900 0.145 0.000 1.098 58 G CA -0.068 45.113 45.100 0.136 0.000 0.790 58 G HN 0.623 nan 8.290 nan 0.000 0.648 59 G N -1.949 106.945 108.800 0.157 0.000 2.649 59 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 59 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 59 G C -1.887 173.174 174.900 0.269 0.000 1.426 59 G CA -0.414 44.810 45.100 0.207 0.000 0.794 59 G HN 0.339 nan 8.290 nan 0.000 0.483 60 F N 0.361 120.321 119.950 0.016 0.000 2.818 60 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 60 F C 0.663 176.471 175.800 0.014 0.000 1.327 60 F CA -0.338 57.671 58.000 0.015 0.000 1.211 60 F CB 0.936 39.945 39.000 0.014 0.000 1.036 60 F HN 0.165 nan 8.300 nan 0.000 0.510 61 I N -1.401 119.222 120.570 0.088 0.000 4.310 61 I HA 0.148 4.318 4.170 -0.000 0.000 0.328 61 I C 1.020 177.141 176.117 0.007 0.000 1.406 61 I CA -0.037 61.295 61.300 0.055 0.000 1.174 61 I CB -0.370 37.664 38.000 0.056 0.000 1.279 61 I HN -0.116 nan 8.210 nan 0.000 0.471 62 E N 1.969 122.150 120.200 -0.032 0.000 3.829 62 E HA -0.233 4.117 4.350 -0.000 0.000 0.398 62 E C 0.385 176.964 176.600 -0.034 0.000 1.645 62 E CA 1.476 57.844 56.400 -0.054 0.000 2.090 62 E CB -0.069 29.570 29.700 -0.102 0.000 1.695 62 E HN 0.346 nan 8.360 nan 0.000 0.377 63 K N -0.665 119.709 120.400 -0.043 0.000 2.466 63 K HA 0.364 4.684 4.320 -0.000 0.000 0.277 63 K C -1.087 175.485 176.600 -0.047 0.000 1.039 63 K CA -0.915 55.350 56.287 -0.037 0.000 0.904 63 K CB 1.041 33.521 32.500 -0.034 0.000 1.506 63 K HN 0.112 nan 8.250 nan 0.000 0.441 64 E N 0.838 121.007 120.200 -0.052 0.000 2.413 64 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 64 E C -0.727 175.828 176.600 -0.075 0.000 1.015 64 E CA 0.060 56.417 56.400 -0.073 0.000 0.916 64 E CB 0.534 30.190 29.700 -0.074 0.000 0.947 64 E HN 0.518 nan 8.360 nan 0.000 0.440 65 A N 5.105 127.866 122.820 -0.099 0.000 2.478 65 A HA 0.365 4.685 4.320 -0.000 0.000 0.327 65 A C -1.633 175.900 177.584 -0.085 0.000 1.431 65 A CA -1.430 50.556 52.037 -0.084 0.000 1.014 65 A CB 0.006 18.954 19.000 -0.087 0.000 1.143 65 A HN 0.438 nan 8.150 nan 0.000 0.532 66 P HA -0.287 nan 4.420 nan 0.000 0.231 66 P C 0.342 177.604 177.300 -0.063 0.000 0.982 66 P CA 2.153 65.219 63.100 -0.058 0.000 1.072 66 P CB -0.289 31.387 31.700 -0.040 0.000 0.706 67 L N -4.170 117.025 121.223 -0.045 0.000 1.216 67 L HA -0.174 4.166 4.340 -0.000 0.000 0.393 67 L C -0.002 176.884 176.870 0.027 0.000 1.003 67 L CA 0.365 55.194 54.840 -0.019 0.000 1.226 67 L CB -0.987 41.031 42.059 -0.067 0.000 0.676 67 L HN 0.336 nan 8.230 nan 0.000 0.362 68 H N 4.836 123.901 119.070 -0.009 0.000 3.094 68 H HA 0.199 4.755 4.556 -0.000 0.000 0.320 68 H C 1.231 176.539 175.328 -0.034 0.000 1.000 68 H CA 1.013 57.075 56.048 0.023 0.000 1.413 68 H CB 1.154 30.953 29.762 0.062 0.000 1.405 68 H HN 0.791 nan 8.280 nan 0.000 0.586 69 A N 3.788 126.666 122.820 0.096 0.000 1.972 69 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 69 A C 2.544 180.168 177.584 0.067 0.000 1.169 69 A CA 1.615 53.572 52.037 -0.132 0.000 0.635 69 A CB -0.508 18.012 19.000 -0.799 0.000 0.810 69 A HN 0.700 nan 8.150 nan 0.000 0.446 70 S N -0.775 115.224 115.700 0.499 0.000 2.507 70 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 70 S C 1.634 176.237 174.600 0.005 0.000 0.988 70 S CA 1.264 59.557 58.200 0.156 0.000 0.944 70 S CB -0.320 62.896 63.200 0.027 0.000 0.762 70 S HN 0.607 nan 8.310 nan 0.000 0.526 71 K N 0.869 121.276 120.400 0.012 0.000 2.393 71 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 71 K C 0.602 177.199 176.600 -0.005 0.000 1.026 71 K CA 0.230 56.511 56.287 -0.010 0.000 1.064 71 K CB 0.610 33.111 32.500 0.001 0.000 0.833 71 K HN 0.460 nan 8.250 nan 0.000 0.521 72 V N -1.456 118.447 119.914 -0.019 0.000 3.096 72 V HA 0.550 4.670 4.120 -0.000 0.000 0.319 72 V C -0.504 175.569 176.094 -0.035 0.000 1.082 72 V CA -1.076 61.204 62.300 -0.032 0.000 1.022 72 V CB 1.621 33.409 31.823 -0.059 0.000 1.103 72 V HN 0.018 nan 8.190 nan 0.000 0.455 73 R N 1.314 121.796 120.500 -0.030 0.000 2.604 73 R HA 0.521 4.860 4.340 -0.000 0.000 0.270 73 R C -3.009 173.276 176.300 -0.025 0.000 1.052 73 R CA -1.614 54.471 56.100 -0.025 0.000 0.902 73 R CB 2.724 33.018 30.300 -0.011 0.000 1.233 73 R HN 0.639 nan 8.270 nan 0.000 0.455 74 P HA 0.305 nan 4.420 nan 0.000 0.274 74 P C -0.716 176.578 177.300 -0.011 0.000 1.256 74 P CA -0.196 62.892 63.100 -0.020 0.000 0.795 74 P CB 1.166 32.855 31.700 -0.017 0.000 1.038 75 I N -1.057 119.508 120.570 -0.009 0.000 2.842 75 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 75 I C -0.949 175.166 176.117 -0.004 0.000 1.538 75 I CA -0.423 60.874 61.300 -0.005 0.000 0.994 75 I CB 1.270 39.267 38.000 -0.005 0.000 1.372 75 I HN 0.567 nan 8.210 nan 0.000 0.478 76 C N 4.071 123.370 119.300 -0.002 0.000 3.175 76 C HA 0.510 4.970 4.460 -0.000 0.000 0.375 76 C C -2.328 172.662 174.990 -0.000 0.000 2.777 76 C CA -0.802 58.215 59.018 -0.001 0.000 1.221 76 C CB 2.046 29.786 27.740 -0.000 0.000 3.182 76 C HN 0.618 nan 8.230 nan 0.000 0.440 77 P HA 0.250 nan 4.420 nan 0.000 0.197 77 P C -0.120 177.180 177.300 0.001 0.000 1.121 77 P CA 2.205 65.305 63.100 0.000 0.000 1.318 77 P CB -0.499 31.201 31.700 0.001 0.000 1.634 78 A N 0.454 123.274 122.820 0.001 0.000 4.054 78 A HA 0.265 4.585 4.320 -0.000 0.000 0.150 78 A C -0.726 176.859 177.584 0.001 0.000 1.242 78 A CA 0.080 52.118 52.037 0.001 0.000 1.168 78 A CB -0.645 18.355 19.000 0.001 0.000 1.271 78 A HN 0.518 nan 8.150 nan 0.000 0.615 79 C N -1.385 117.915 119.300 0.001 0.000 3.044 79 C HA 0.897 5.357 4.460 -0.000 0.000 0.315 79 C C 1.910 176.901 174.990 0.001 0.000 1.320 79 C CA 0.416 59.435 59.018 0.001 0.000 1.582 79 C CB 0.650 28.391 27.740 0.002 0.000 2.039 79 C HN 3.024 nan 8.230 nan 0.000 0.466 80 G N 1.030 109.830 108.800 0.000 0.000 2.714 80 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.368 80 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.368 80 G C 0.388 175.288 174.900 0.000 0.000 1.034 80 G CA 1.956 47.056 45.100 -0.000 0.000 0.867 80 G HN 2.110 nan 8.290 nan 0.000 0.751 81 K N -0.720 119.681 120.400 0.002 0.000 7.036 81 K HA -0.108 4.212 4.320 -0.000 0.000 0.759 81 K C -2.680 173.923 176.600 0.004 0.000 2.417 81 K CA 0.510 56.799 56.287 0.003 0.000 1.750 81 K CB -0.449 32.052 32.500 0.003 0.000 1.984 81 K HN 0.470 nan 8.250 nan 0.000 0.300 82 P HA 0.035 nan 4.420 nan 0.000 0.269 82 P C -0.382 176.924 177.300 0.011 0.000 1.209 82 P CA -0.201 62.905 63.100 0.010 0.000 0.776 82 P CB 0.799 32.506 31.700 0.013 0.000 0.876 83 T N 2.977 117.539 114.554 0.013 0.000 2.748 83 T HA 0.290 4.640 4.350 -0.000 0.000 0.304 83 T C 0.319 175.028 174.700 0.016 0.000 1.041 83 T CA 0.051 62.160 62.100 0.014 0.000 1.033 83 T CB 0.273 69.152 68.868 0.018 0.000 0.995 83 T HN 0.397 nan 8.240 nan 0.000 0.536 84 R N -0.704 119.806 120.500 0.016 0.000 2.712 84 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 84 R C -2.150 174.161 176.300 0.017 0.000 1.032 84 R CA -0.611 55.499 56.100 0.016 0.000 0.874 84 R CB 1.577 31.886 30.300 0.014 0.000 1.256 84 R HN 0.433 nan 8.270 nan 0.000 0.468 85 V N 2.077 122.002 119.914 0.019 0.000 2.656 85 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 85 V C -0.464 175.644 176.094 0.022 0.000 1.051 85 V CA -0.778 61.534 62.300 0.020 0.000 0.893 85 V CB 1.847 33.682 31.823 0.021 0.000 0.999 85 V HN 0.619 nan 8.190 nan 0.000 0.426 86 R N 2.540 123.054 120.500 0.025 0.000 2.711 86 R HA 0.452 4.792 4.340 -0.000 0.000 0.284 86 R C 1.049 177.372 176.300 0.039 0.000 0.968 86 R CA -0.652 55.466 56.100 0.031 0.000 0.924 86 R CB 1.974 32.291 30.300 0.028 0.000 1.162 86 R HN 0.869 nan 8.270 nan 0.000 0.465 87 K N 1.727 122.158 120.400 0.053 0.000 2.007 87 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 87 K C 0.142 176.789 176.600 0.079 0.000 1.047 87 K CA 0.994 57.320 56.287 0.065 0.000 0.937 87 K CB 0.064 32.619 32.500 0.092 0.000 0.718 87 K HN 0.566 nan 8.250 nan 0.000 0.438 88 K N -2.158 118.304 120.400 0.104 0.000 3.578 88 K HA -0.197 4.123 4.320 -0.000 0.000 0.268 88 K C -0.173 176.564 176.600 0.229 0.000 0.986 88 K CA 1.144 57.501 56.287 0.116 0.000 1.133 88 K CB -1.764 30.781 32.500 0.076 0.000 1.317 88 K HN 0.369 nan 8.250 nan 0.000 0.517 89 F N -0.986 118.965 119.950 0.002 0.000 2.900 89 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 89 F C 0.400 176.201 175.800 0.002 0.000 0.822 89 F CA 1.461 59.462 58.000 0.002 0.000 1.393 89 F CB -1.183 37.818 39.000 0.002 0.000 1.485 89 F HN 0.236 nan 8.300 nan 0.000 0.495 90 L N -5.272 115.942 121.223 -0.016 0.000 1.309 90 L HA 0.307 4.647 4.340 -0.000 0.000 0.043 90 L C 0.909 177.765 176.870 -0.025 0.000 1.618 90 L CA -0.470 54.340 54.840 -0.049 0.000 1.058 90 L CB -0.464 41.597 42.059 0.003 0.000 2.052 90 L HN -0.145 nan 8.230 nan 0.000 0.418 91 E N 1.196 121.400 120.200 0.006 0.000 3.565 91 E HA 0.464 4.814 4.350 -0.000 0.000 0.475 91 E C -0.869 175.739 176.600 0.014 0.000 0.425 91 E CA -0.083 56.321 56.400 0.006 0.000 2.837 91 E CB 0.382 30.089 29.700 0.012 0.000 2.245 91 E HN 0.434 nan 8.360 nan 0.000 0.509 92 N N -1.331 117.379 118.700 0.017 0.000 2.815 92 N HA 0.434 5.174 4.740 -0.000 0.000 0.253 92 N C -1.457 174.064 175.510 0.019 0.000 1.202 92 N CA 0.004 53.065 53.050 0.019 0.000 0.925 92 N CB 1.611 40.107 38.487 0.015 0.000 1.622 92 N HN 0.439 nan 8.380 nan 0.000 0.497 93 G N 0.750 109.562 108.800 0.020 0.000 2.660 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.290 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.290 93 G C -1.733 173.178 174.900 0.018 0.000 1.432 93 G CA -0.909 44.202 45.100 0.018 0.000 0.807 93 G HN 0.699 nan 8.290 nan 0.000 0.485 94 K N 0.217 120.627 120.400 0.016 0.000 2.164 94 K HA 0.783 5.103 4.320 -0.000 0.000 0.258 94 K C -0.959 175.649 176.600 0.013 0.000 0.951 94 K CA -0.918 55.379 56.287 0.016 0.000 0.844 94 K CB 2.509 35.019 32.500 0.016 0.000 1.099 94 K HN 0.326 nan 8.250 nan 0.000 0.435 95 K N 3.189 123.597 120.400 0.013 0.000 2.482 95 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 95 K C 0.121 176.727 176.600 0.010 0.000 0.936 95 K CA -0.819 55.474 56.287 0.011 0.000 0.791 95 K CB 1.766 34.273 32.500 0.011 0.000 1.213 95 K HN 0.714 nan 8.250 nan 0.000 0.428 96 I N -0.386 120.189 120.570 0.007 0.000 3.366 96 I HA -0.046 4.124 4.170 -0.000 0.000 0.283 96 I C 0.560 176.681 176.117 0.007 0.000 1.290 96 I CA -0.353 60.951 61.300 0.007 0.000 1.353 96 I CB 0.022 38.025 38.000 0.005 0.000 1.343 96 I HN 0.593 nan 8.210 nan 0.000 0.607 97 R N 3.121 123.625 120.500 0.007 0.000 2.446 97 R HA 0.272 4.612 4.340 -0.000 0.000 0.325 97 R C -0.261 176.043 176.300 0.005 0.000 0.997 97 R CA -0.314 55.790 56.100 0.007 0.000 1.010 97 R CB -0.047 30.257 30.300 0.007 0.000 0.946 97 R HN 0.561 nan 8.270 nan 0.000 0.422 98 V N 3.420 123.337 119.914 0.006 0.000 5.825 98 V HA -0.351 3.769 4.120 -0.000 0.000 0.234 98 V C 0.424 176.520 176.094 0.003 0.000 0.670 98 V CA 1.325 63.627 62.300 0.004 0.000 0.559 98 V CB -2.221 29.604 31.823 0.003 0.000 0.240 98 V HN 1.099 nan 8.190 nan 0.000 0.545 99 C N -1.086 118.216 119.300 0.004 0.000 4.905 99 C HA 0.584 5.044 4.460 -0.000 0.000 0.494 99 C C 0.994 175.986 174.990 0.003 0.000 1.056 99 C CA 0.256 59.276 59.018 0.003 0.000 2.487 99 C CB -0.063 27.678 27.740 0.003 0.000 3.224 99 C HN 2.499 nan 8.230 nan 0.000 0.410 100 A N 0.988 123.811 122.820 0.005 0.000 2.449 100 A HA 0.282 4.602 4.320 -0.000 0.000 0.686 100 A C 0.005 177.592 177.584 0.005 0.000 0.150 100 A CA 1.000 53.041 52.037 0.006 0.000 0.035 100 A CB -1.385 17.619 19.000 0.005 0.000 3.971 100 A HN 0.971 nan 8.150 nan 0.000 0.548 101 K N -2.586 117.818 120.400 0.006 0.000 3.538 101 K HA 0.185 4.505 4.320 -0.000 0.000 0.805 101 K C 0.042 176.645 176.600 0.005 0.000 2.554 101 K CA 1.695 57.985 56.287 0.005 0.000 1.613 101 K CB -1.214 31.288 32.500 0.004 0.000 2.711 101 K HN 2.912 nan 8.250 nan 0.000 0.184 102 C N 0.000 119.302 119.300 0.004 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