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 3pyo_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 2 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 3 V N 1.385 121.289 119.914 -0.016 0.000 1.622 3 V HA -0.437 3.683 4.120 0.000 0.000 0.058 3 V C 1.950 178.041 176.094 -0.006 0.000 1.153 3 V CA 2.412 64.708 62.300 -0.006 0.000 1.954 3 V CB -1.569 30.255 31.823 0.000 0.000 1.657 3 V HN 0.924 nan 8.190 nan 0.000 0.864 4 K N 2.261 122.647 120.400 -0.024 0.000 2.360 4 K HA -0.099 4.221 4.320 0.000 0.000 0.201 4 K C 1.039 177.564 176.600 -0.126 0.000 1.046 4 K CA 1.700 57.969 56.287 -0.030 0.000 0.940 4 K CB -0.549 31.923 32.500 -0.046 0.000 0.748 4 K HN 0.841 nan 8.250 nan 0.000 0.465 5 M N 1.148 120.661 119.600 -0.145 0.000 2.245 5 M HA 0.108 4.588 4.480 0.000 0.000 0.312 5 M C -0.105 176.130 176.300 -0.108 0.000 1.070 5 M CA 0.417 55.577 55.300 -0.232 0.000 1.162 5 M CB -0.270 32.271 32.600 -0.098 0.000 1.448 5 M HN 0.334 nan 8.290 nan 0.000 0.446 6 H N -0.942 118.137 119.070 0.015 0.000 2.917 6 H HA 0.517 5.073 4.556 0.000 0.000 0.269 6 H C 0.201 175.515 175.328 -0.023 0.000 1.488 6 H CA -0.584 55.483 56.048 0.031 0.000 1.173 6 H CB -0.580 29.179 29.762 -0.005 0.000 1.868 6 H HN 0.370 nan 8.280 nan 0.000 0.600 7 V N 0.295 120.290 119.914 0.134 0.000 2.331 7 V HA -0.317 3.803 4.120 0.000 0.000 0.216 7 V C 0.991 177.100 176.094 0.024 0.000 0.919 7 V CA 2.580 64.891 62.300 0.019 0.000 1.020 7 V CB -1.286 30.490 31.823 -0.078 0.000 0.685 7 V HN 1.010 nan 8.190 nan 0.000 0.524 8 K N 1.492 121.862 120.400 -0.050 0.000 2.526 8 K HA 0.523 4.843 4.320 0.000 0.000 0.256 8 K C -0.032 176.564 176.600 -0.006 0.000 1.035 8 K CA -0.651 55.622 56.287 -0.024 0.000 1.011 8 K CB 0.529 33.004 32.500 -0.043 0.000 1.343 8 K HN 0.654 nan 8.250 nan 0.000 0.510 9 K N -1.390 119.007 120.400 -0.006 0.000 3.224 9 K HA 0.450 4.770 4.320 0.000 0.000 0.302 9 K C 0.004 176.594 176.600 -0.017 0.000 0.977 9 K CA -0.789 55.500 56.287 0.004 0.000 1.343 9 K CB -0.352 32.154 32.500 0.009 0.000 3.431 9 K HN 0.511 nan 8.250 nan 0.000 1.096 10 G N 1.648 110.440 108.800 -0.013 0.000 2.655 10 G HA2 0.496 4.456 3.960 0.000 0.000 0.334 10 G HA3 0.496 4.456 3.960 0.000 0.000 0.334 10 G C -1.262 173.628 174.900 -0.017 0.000 1.099 10 G CA -0.019 45.069 45.100 -0.019 0.000 1.075 10 G HN 0.662 nan 8.290 nan 0.000 0.463 11 D N -0.297 120.091 120.400 -0.020 0.000 3.805 11 D HA 0.223 4.863 4.640 0.000 0.000 0.358 11 D C -0.440 175.849 176.300 -0.018 0.000 1.539 11 D CA -0.460 53.530 54.000 -0.016 0.000 0.948 11 D CB 0.009 40.801 40.800 -0.012 0.000 1.486 11 D HN 0.118 nan 8.370 nan 0.000 0.594 12 T N -0.102 114.444 114.554 -0.014 0.000 2.856 12 T HA 0.656 5.006 4.350 0.000 0.000 0.292 12 T C -0.531 174.159 174.700 -0.015 0.000 0.980 12 T CA -0.354 61.738 62.100 -0.013 0.000 1.091 12 T CB 1.002 69.865 68.868 -0.008 0.000 0.936 12 T HN 0.402 nan 8.240 nan 0.000 0.503 13 V N 3.286 123.191 119.914 -0.016 0.000 3.048 13 V HA 0.453 4.573 4.120 0.000 0.000 0.303 13 V C -0.632 175.455 176.094 -0.011 0.000 1.214 13 V CA -1.046 61.244 62.300 -0.018 0.000 0.984 13 V CB 2.409 34.212 31.823 -0.032 0.000 1.054 13 V HN 0.822 nan 8.190 nan 0.000 0.430 14 L N 3.236 124.455 121.223 -0.005 0.000 2.360 14 L HA 0.772 5.112 4.340 0.000 0.000 0.271 14 L C -0.862 176.013 176.870 0.008 0.000 1.057 14 L CA -0.396 54.447 54.840 0.005 0.000 0.803 14 L CB 1.781 43.845 42.059 0.008 0.000 1.207 14 L HN 0.496 nan 8.230 nan 0.000 0.445 15 V N 4.666 124.593 119.914 0.021 0.000 2.313 15 V HA 0.399 4.519 4.120 0.000 0.000 0.278 15 V C 0.633 176.753 176.094 0.045 0.000 1.017 15 V CA -0.156 62.164 62.300 0.033 0.000 0.823 15 V CB 1.057 32.910 31.823 0.049 0.000 1.010 15 V HN 0.888 nan 8.190 nan 0.000 0.443 16 A N 3.598 126.441 122.820 0.039 0.000 2.640 16 A HA 0.390 4.710 4.320 0.000 0.000 0.282 16 A C 1.487 179.098 177.584 0.045 0.000 1.357 16 A CA 0.389 52.449 52.037 0.038 0.000 0.946 16 A CB -0.189 18.828 19.000 0.029 0.000 1.065 16 A HN 0.839 nan 8.150 nan 0.000 0.541 17 S N -0.504 115.233 115.700 0.062 0.000 2.163 17 S HA 0.472 4.942 4.470 0.000 0.000 0.151 17 S C 1.347 175.982 174.600 0.060 0.000 1.382 17 S CA 0.824 59.066 58.200 0.070 0.000 2.383 17 S CB -0.553 62.707 63.200 0.100 0.000 0.325 17 S HN 0.719 nan 8.310 nan 0.000 0.349 18 G N 0.116 108.963 108.800 0.079 0.000 2.467 18 G HA2 0.256 4.216 3.960 0.000 0.000 0.178 18 G HA3 0.256 4.216 3.960 0.000 0.000 0.178 18 G C 0.989 175.901 174.900 0.020 0.000 1.461 18 G CA -0.222 44.904 45.100 0.045 0.000 0.675 18 G HN 0.471 nan 8.290 nan 0.000 0.659 19 K N -0.403 120.014 120.400 0.028 0.000 2.360 19 K HA 0.020 4.340 4.320 0.000 0.000 0.201 19 K C 0.162 176.505 176.600 -0.428 0.000 1.046 19 K CA 0.949 57.133 56.287 -0.172 0.000 0.945 19 K CB -0.080 32.325 32.500 -0.160 0.000 0.750 19 K HN 0.442 nan 8.250 nan 0.000 0.464 20 Y N 1.145 121.448 120.300 0.006 0.000 2.672 20 Y HA 0.122 4.672 4.550 0.000 0.000 0.272 20 Y C -0.372 175.530 175.900 0.004 0.000 1.055 20 Y CA -1.127 56.976 58.100 0.005 0.000 1.151 20 Y CB 0.048 38.511 38.460 0.005 0.000 1.190 20 Y HN -0.107 nan 8.280 nan 0.000 0.574 21 K N -0.701 119.747 120.400 0.079 0.000 2.440 21 K HA 0.384 4.704 4.320 0.000 0.000 0.270 21 K C 1.356 177.986 176.600 0.049 0.000 0.980 21 K CA 0.762 57.083 56.287 0.055 0.000 0.953 21 K CB 0.428 32.942 32.500 0.024 0.000 0.925 21 K HN 0.403 nan 8.250 nan 0.000 0.497 22 G N 1.221 110.046 108.800 0.041 0.000 2.562 22 G HA2 -0.368 3.592 3.960 0.000 0.000 0.241 22 G HA3 -0.368 3.592 3.960 0.000 0.000 0.241 22 G C 0.271 175.194 174.900 0.039 0.000 1.120 22 G CA 0.501 45.620 45.100 0.032 0.000 0.673 22 G HN 0.714 nan 8.290 nan 0.000 0.519 23 R N 0.042 120.577 120.500 0.060 0.000 2.817 23 R HA 0.363 4.703 4.340 0.000 0.000 0.264 23 R C -0.121 176.204 176.300 0.042 0.000 1.009 23 R CA 0.864 57.002 56.100 0.064 0.000 1.133 23 R CB 0.504 30.872 30.300 0.113 0.000 1.013 23 R HN 0.280 nan 8.270 nan 0.000 0.453 24 V N -0.225 119.707 119.914 0.031 0.000 2.925 24 V HA 0.774 4.894 4.120 0.000 0.000 0.311 24 V C 0.191 176.290 176.094 0.008 0.000 1.104 24 V CA -0.538 61.771 62.300 0.015 0.000 0.954 24 V CB 2.269 34.100 31.823 0.012 0.000 1.022 24 V HN 1.047 nan 8.190 nan 0.000 0.427 25 G N 1.989 110.788 108.800 -0.002 0.000 2.387 25 G HA2 0.412 4.372 3.960 0.000 0.000 0.294 25 G HA3 0.412 4.372 3.960 0.000 0.000 0.294 25 G C -1.796 173.093 174.900 -0.017 0.000 1.509 25 G CA -0.891 44.203 45.100 -0.009 0.000 0.806 25 G HN 0.669 nan 8.290 nan 0.000 0.546 26 K N 0.474 120.863 120.400 -0.018 0.000 2.339 26 K HA 0.441 4.761 4.320 0.000 0.000 0.286 26 K C 0.738 177.320 176.600 -0.030 0.000 1.050 26 K CA -0.499 55.775 56.287 -0.021 0.000 0.956 26 K CB 0.892 33.382 32.500 -0.017 0.000 0.990 26 K HN 0.713 nan 8.250 nan 0.000 0.475 27 V N 3.182 123.074 119.914 -0.035 0.000 2.381 27 V HA 0.090 4.210 4.120 0.000 0.000 0.257 27 V C 0.930 177.001 176.094 -0.040 0.000 1.057 27 V CA -0.194 62.079 62.300 -0.046 0.000 1.013 27 V CB 0.255 32.044 31.823 -0.056 0.000 1.069 27 V HN 0.899 nan 8.190 nan 0.000 0.484 28 K N 2.169 122.545 120.400 -0.040 0.000 2.432 28 K HA 0.191 4.511 4.320 0.000 0.000 0.196 28 K C 0.465 177.044 176.600 -0.034 0.000 1.038 28 K CA 0.630 56.896 56.287 -0.034 0.000 0.986 28 K CB 0.358 32.839 32.500 -0.033 0.000 0.782 28 K HN 0.675 nan 8.250 nan 0.000 0.485 29 E N 0.043 120.219 120.200 -0.041 0.000 2.375 29 E HA 0.310 4.660 4.350 0.000 0.000 0.280 29 E C -2.097 174.475 176.600 -0.046 0.000 0.972 29 E CA -0.865 55.512 56.400 -0.038 0.000 0.782 29 E CB 2.400 32.078 29.700 -0.037 0.000 1.229 29 E HN -0.035 nan 8.360 nan 0.000 0.439 30 V N 4.516 124.409 119.914 -0.034 0.000 2.462 30 V HA 0.336 4.456 4.120 0.000 0.000 0.288 30 V C -0.646 175.443 176.094 -0.009 0.000 1.020 30 V CA -0.716 61.566 62.300 -0.029 0.000 0.857 30 V CB 0.974 32.798 31.823 0.002 0.000 1.013 30 V HN 0.628 nan 8.190 nan 0.000 0.431 31 L N 4.559 125.772 121.223 -0.016 0.000 2.259 31 L HA 0.601 4.941 4.340 0.000 0.000 0.288 31 L C -1.498 175.382 176.870 0.017 0.000 1.051 31 L CA -1.478 53.359 54.840 -0.005 0.000 0.824 31 L CB 1.128 43.181 42.059 -0.009 0.000 1.206 31 L HN 0.286 nan 8.230 nan 0.000 0.429 32 P HA -0.075 nan 4.420 nan 0.000 0.222 32 P C 1.028 178.359 177.300 0.051 0.000 1.153 32 P CA 1.057 64.156 63.100 -0.002 0.000 0.798 32 P CB 0.391 32.018 31.700 -0.121 0.000 0.796 33 K N 0.720 121.139 120.400 0.032 0.000 2.032 33 K HA -0.118 4.202 4.320 0.000 0.000 0.209 33 K C 1.967 178.612 176.600 0.075 0.000 1.048 33 K CA 1.487 57.799 56.287 0.043 0.000 0.927 33 K CB -0.189 32.324 32.500 0.022 0.000 0.712 33 K HN 0.197 nan 8.250 nan 0.000 0.441 34 K N -0.495 119.949 120.400 0.073 0.000 2.404 34 K HA -0.006 4.314 4.320 0.000 0.000 0.194 34 K C -0.511 176.181 176.600 0.153 0.000 1.023 34 K CA -0.119 56.223 56.287 0.091 0.000 1.094 34 K CB 0.160 32.694 32.500 0.057 0.000 0.841 34 K HN 0.124 nan 8.250 nan 0.000 0.523 35 Y N 0.352 120.650 120.300 -0.004 0.000 3.125 35 Y HA -0.378 4.172 4.550 0.000 0.000 0.200 35 Y C -0.663 175.119 175.900 -0.196 0.000 1.373 35 Y CA 0.247 58.320 58.100 -0.044 0.000 1.180 35 Y CB -1.241 37.166 38.460 -0.089 0.000 1.381 35 Y HN 0.196 nan 8.280 nan 0.000 0.501 36 A N 0.339 123.069 122.820 -0.149 0.000 2.515 36 A HA 0.926 5.246 4.320 0.000 0.000 0.296 36 A C -0.718 176.767 177.584 -0.164 0.000 1.094 36 A CA -0.231 51.709 52.037 -0.161 0.000 0.718 36 A CB 1.683 20.658 19.000 -0.041 0.000 1.307 36 A HN 1.212 nan 8.150 nan 0.000 0.408 37 V N -1.160 118.660 119.914 -0.156 0.000 2.876 37 V HA 0.769 4.889 4.120 0.000 0.000 0.312 37 V C -0.731 175.306 176.094 -0.095 0.000 1.085 37 V CA -0.753 61.466 62.300 -0.136 0.000 0.945 37 V CB 1.595 33.309 31.823 -0.182 0.000 1.017 37 V HN 0.733 nan 8.190 nan 0.000 0.428 38 I N 3.514 124.037 120.570 -0.079 0.000 2.321 38 I HA 0.538 4.708 4.170 0.000 0.000 0.291 38 I C 0.357 176.430 176.117 -0.074 0.000 0.998 38 I CA -0.378 60.878 61.300 -0.073 0.000 1.227 38 I CB 1.518 39.482 38.000 -0.060 0.000 1.368 38 I HN 0.598 nan 8.210 nan 0.000 0.466 39 V N 5.135 124.998 119.914 -0.085 0.000 5.543 39 V HA 0.367 4.487 4.120 0.000 0.000 0.165 39 V C 0.675 176.721 176.094 -0.080 0.000 1.117 39 V CA -0.146 62.108 62.300 -0.077 0.000 1.362 39 V CB 0.299 32.075 31.823 -0.078 0.000 2.295 39 V HN 0.687 nan 8.190 nan 0.000 0.331 40 E N -0.286 119.856 120.200 -0.098 0.000 2.703 40 E HA 0.234 4.584 4.350 0.000 0.000 0.214 40 E C 1.015 177.518 176.600 -0.162 0.000 0.944 40 E CA 0.701 57.045 56.400 -0.094 0.000 1.299 40 E CB 0.705 30.378 29.700 -0.046 0.000 1.189 40 E HN 0.569 nan 8.360 nan 0.000 0.597 41 G N 1.389 110.031 108.800 -0.263 0.000 2.622 41 G HA2 -0.051 3.909 3.960 0.000 0.000 0.206 41 G HA3 -0.051 3.909 3.960 0.000 0.000 0.206 41 G C 0.539 174.687 174.900 -1.252 0.000 1.458 41 G CA 0.078 44.815 45.100 -0.605 0.000 0.919 41 G HN 0.052 nan 8.290 nan 0.000 0.508 42 V N 2.653 121.865 119.914 -1.169 0.000 2.519 42 V HA 0.042 4.162 4.120 0.000 0.000 0.258 42 V C -0.657 175.218 176.094 -0.365 0.000 0.989 42 V CA 0.307 62.121 62.300 -0.810 0.000 1.170 42 V CB -1.015 30.642 31.823 -0.278 0.000 1.066 42 V HN 0.368 nan 8.190 nan 0.000 0.469 43 N N 5.603 124.158 118.700 -0.242 0.000 2.573 43 N HA 0.495 5.235 4.740 0.000 0.000 0.262 43 N C -0.786 174.740 175.510 0.026 0.000 1.029 43 N CA -0.523 52.483 53.050 -0.074 0.000 0.882 43 N CB 1.824 40.279 38.487 -0.053 0.000 1.204 43 N HN 0.308 nan 8.380 nan 0.000 0.519 44 I N 0.829 121.410 120.570 0.017 0.000 2.607 44 I HA 0.392 4.562 4.170 0.000 0.000 0.305 44 I C 0.500 176.629 176.117 0.020 0.000 0.995 44 I CA -1.101 60.222 61.300 0.039 0.000 1.148 44 I CB 1.568 39.588 38.000 0.033 0.000 1.323 44 I HN 0.020 nan 8.210 nan 0.000 0.461 45 V N 4.405 124.338 119.914 0.032 0.000 2.389 45 V HA 0.163 4.283 4.120 0.000 0.000 0.264 45 V C 0.567 176.605 176.094 -0.093 0.000 1.049 45 V CA -0.658 61.654 62.300 0.020 0.000 0.932 45 V CB 0.302 32.198 31.823 0.121 0.000 1.011 45 V HN 0.636 nan 8.190 nan 0.000 0.475 46 K N 4.659 124.961 120.400 -0.163 0.000 2.258 46 K HA 0.299 4.619 4.320 0.000 0.000 0.284 46 K C 0.820 177.051 176.600 -0.614 0.000 1.051 46 K CA -0.502 55.626 56.287 -0.266 0.000 0.923 46 K CB 0.814 33.210 32.500 -0.173 0.000 1.046 46 K HN 0.601 nan 8.250 nan 0.000 0.474 47 K N 2.344 122.302 120.400 -0.737 0.000 2.243 47 K HA 0.039 4.359 4.320 0.000 0.000 0.201 47 K C 0.633 176.836 176.600 -0.662 0.000 1.051 47 K CA 0.279 55.768 56.287 -1.331 0.000 0.970 47 K CB 0.028 32.162 32.500 -0.610 0.000 0.755 47 K HN 0.619 nan 8.250 nan 0.000 0.465 48 A N 1.614 124.232 122.820 -0.336 0.000 2.603 48 A HA -0.018 4.302 4.320 0.000 0.000 0.235 48 A C 1.542 179.069 177.584 -0.094 0.000 1.035 48 A CA -0.096 51.849 52.037 -0.154 0.000 0.755 48 A CB 0.100 19.036 19.000 -0.108 0.000 0.954 48 A HN 0.014 nan 8.150 nan 0.000 0.511 49 V N 2.369 122.272 119.914 -0.018 0.000 2.223 49 V HA -0.020 4.100 4.120 0.000 0.000 0.244 49 V C 1.219 177.321 176.094 0.012 0.000 1.045 49 V CA 2.422 64.738 62.300 0.025 0.000 1.000 49 V CB -0.907 30.940 31.823 0.039 0.000 0.635 49 V HN 1.117 nan 8.190 nan 0.000 0.445 50 R N -3.050 117.452 120.500 0.004 0.000 3.112 50 R HA 0.237 4.577 4.340 0.000 0.000 0.271 50 R C -0.281 176.021 176.300 0.003 0.000 1.008 50 R CA 0.317 56.419 56.100 0.002 0.000 0.903 50 R CB 0.744 31.057 30.300 0.021 0.000 1.267 50 R HN -0.195 nan 8.270 nan 0.000 0.514 51 V N 1.018 120.930 119.914 -0.003 0.000 2.488 51 V HA 0.194 4.314 4.120 0.000 0.000 0.246 51 V C 0.224 176.323 176.094 0.009 0.000 1.046 51 V CA 1.852 64.151 62.300 -0.001 0.000 1.053 51 V CB 0.040 31.858 31.823 -0.007 0.000 0.679 51 V HN 0.726 nan 8.190 nan 0.000 0.458 52 S N -0.086 115.624 115.700 0.017 0.000 2.442 52 S HA 0.493 4.963 4.470 0.000 0.000 0.297 52 S C -1.583 173.045 174.600 0.046 0.000 1.131 52 S CA -1.163 57.055 58.200 0.030 0.000 1.092 52 S CB 1.068 64.288 63.200 0.033 0.000 0.998 52 S HN 0.252 nan 8.310 nan 0.000 0.478 53 P HA -0.069 nan 4.420 nan 0.000 0.218 53 P C 0.357 177.694 177.300 0.061 0.000 1.148 53 P CA 0.877 64.002 63.100 0.042 0.000 0.822 53 P CB 0.117 31.834 31.700 0.028 0.000 0.784 54 K N -0.403 120.048 120.400 0.084 0.000 2.414 54 K HA -0.035 4.285 4.320 0.000 0.000 0.272 54 K C -0.583 176.162 176.600 0.241 0.000 0.993 54 K CA -0.140 56.222 56.287 0.124 0.000 0.964 54 K CB -0.346 32.259 32.500 0.175 0.000 0.925 54 K HN -0.034 nan 8.250 nan 0.000 0.487 55 Y N 0.640 120.943 120.300 0.005 0.000 2.852 55 Y HA -0.192 4.358 4.550 0.000 0.000 0.103 55 Y C -1.906 173.999 175.900 0.009 0.000 1.903 55 Y CA -0.259 57.844 58.100 0.006 0.000 1.090 55 Y CB -1.180 37.283 38.460 0.006 0.000 1.730 55 Y HN 0.780 nan 8.280 nan 0.000 0.315 56 P HA -0.206 nan 4.420 nan 0.000 0.214 56 P C 0.289 177.638 177.300 0.080 0.000 1.169 56 P CA 1.633 64.771 63.100 0.063 0.000 0.908 56 P CB 0.223 31.941 31.700 0.030 0.000 0.791 57 Q N -0.553 119.301 119.800 0.090 0.000 2.295 57 Q HA 0.299 4.639 4.340 0.000 0.000 0.259 57 Q C 1.203 177.259 176.000 0.093 0.000 0.976 57 Q CA 0.481 56.335 55.803 0.085 0.000 0.923 57 Q CB 1.034 29.817 28.738 0.075 0.000 1.185 57 Q HN 0.206 nan 8.270 nan 0.000 0.410 58 G N 1.204 110.046 108.800 0.071 0.000 2.828 58 G HA2 0.417 4.377 3.960 0.000 0.000 0.201 58 G HA3 0.417 4.377 3.960 0.000 0.000 0.201 58 G C 0.300 175.222 174.900 0.036 0.000 1.102 58 G CA 0.337 45.465 45.100 0.046 0.000 0.815 58 G HN 0.815 nan 8.290 nan 0.000 0.590 59 G N -1.019 107.815 108.800 0.056 0.000 2.621 59 G HA2 0.067 4.027 3.960 0.000 0.000 0.355 59 G HA3 0.067 4.027 3.960 0.000 0.000 0.355 59 G C -0.566 174.386 174.900 0.087 0.000 1.509 59 G CA -0.622 44.523 45.100 0.075 0.000 1.000 59 G HN 0.309 nan 8.290 nan 0.000 0.646 60 F N 3.698 123.653 119.950 0.009 0.000 2.697 60 F HA 0.301 4.828 4.527 0.000 0.000 0.297 60 F C 1.881 177.686 175.800 0.007 0.000 1.203 60 F CA -0.357 57.648 58.000 0.009 0.000 1.421 60 F CB -0.174 38.832 39.000 0.010 0.000 1.033 60 F HN 0.584 nan 8.300 nan 0.000 0.512 61 I N -0.101 120.531 120.570 0.102 0.000 2.775 61 I HA -0.005 4.165 4.170 0.000 0.000 0.290 61 I C 0.567 176.709 176.117 0.042 0.000 1.203 61 I CA -0.071 61.274 61.300 0.074 0.000 1.433 61 I CB 0.638 38.658 38.000 0.033 0.000 1.354 61 I HN 0.349 nan 8.210 nan 0.000 0.579 62 E N 5.400 125.637 120.200 0.062 0.000 2.354 62 E HA 0.141 4.491 4.350 0.000 0.000 0.260 62 E C -0.157 176.453 176.600 0.017 0.000 1.405 62 E CA -0.810 55.616 56.400 0.045 0.000 1.728 62 E CB -0.137 29.607 29.700 0.073 0.000 1.471 62 E HN 0.764 nan 8.360 nan 0.000 0.441 63 K N 0.540 120.939 120.400 -0.002 0.000 2.188 63 K HA 0.049 4.369 4.320 0.000 0.000 0.246 63 K C -0.389 176.192 176.600 -0.031 0.000 1.026 63 K CA -0.421 55.857 56.287 -0.016 0.000 0.871 63 K CB 0.442 32.929 32.500 -0.022 0.000 1.042 63 K HN -0.113 nan 8.250 nan 0.000 0.509 64 E N 0.121 120.295 120.200 -0.044 0.000 2.366 64 E HA 0.162 4.512 4.350 0.000 0.000 0.266 64 E C -0.749 175.812 176.600 -0.065 0.000 1.015 64 E CA 0.162 56.521 56.400 -0.068 0.000 0.906 64 E CB 1.009 30.666 29.700 -0.071 0.000 0.979 64 E HN 0.594 nan 8.360 nan 0.000 0.443 65 A N 5.163 127.935 122.820 -0.080 0.000 2.301 65 A HA 0.532 4.852 4.320 0.000 0.000 0.312 65 A C -2.230 175.314 177.584 -0.066 0.000 1.182 65 A CA -1.703 50.298 52.037 -0.060 0.000 0.826 65 A CB 0.368 19.340 19.000 -0.047 0.000 1.134 65 A HN 0.410 nan 8.150 nan 0.000 0.501 66 P HA 0.268 nan 4.420 nan 0.000 0.270 66 P C -0.891 176.391 177.300 -0.030 0.000 1.221 66 P CA 0.060 63.137 63.100 -0.039 0.000 0.788 66 P CB 0.328 32.016 31.700 -0.020 0.000 0.904 67 L N 0.761 121.967 121.223 -0.028 0.000 2.493 67 L HA 0.300 4.640 4.340 0.000 0.000 0.265 67 L C -0.652 176.232 176.870 0.023 0.000 0.954 67 L CA -0.690 54.150 54.840 0.000 0.000 0.844 67 L CB 1.316 43.354 42.059 -0.035 0.000 1.302 67 L HN 0.428 nan 8.230 nan 0.000 0.405 68 H N 3.834 122.907 119.070 0.005 0.000 3.157 68 H HA 0.071 4.627 4.556 0.000 0.000 0.299 68 H C 0.828 176.157 175.328 0.002 0.000 0.961 68 H CA 0.878 56.952 56.048 0.043 0.000 1.428 68 H CB 1.325 31.132 29.762 0.074 0.000 1.459 68 H HN 0.860 nan 8.280 nan 0.000 0.566 69 A N 3.928 126.529 122.820 -0.366 0.000 2.259 69 A HA -0.119 4.201 4.320 0.000 0.000 0.212 69 A C 2.257 179.752 177.584 -0.148 0.000 1.178 69 A CA 1.281 53.063 52.037 -0.425 0.000 0.734 69 A CB -0.228 18.144 19.000 -1.047 0.000 0.774 69 A HN 0.664 nan 8.150 nan 0.000 0.481 70 S N -0.855 114.958 115.700 0.187 0.000 2.483 70 S HA 0.039 4.509 4.470 0.000 0.000 0.221 70 S C 1.687 176.384 174.600 0.162 0.000 1.030 70 S CA 0.693 59.061 58.200 0.280 0.000 0.925 70 S CB -0.139 63.355 63.200 0.490 0.000 0.795 70 S HN 0.607 nan 8.310 nan 0.000 0.511 71 K N 1.318 121.812 120.400 0.156 0.000 2.418 71 K HA 0.105 4.425 4.320 0.000 0.000 0.195 71 K C 0.419 177.046 176.600 0.044 0.000 1.035 71 K CA 0.413 56.752 56.287 0.087 0.000 1.003 71 K CB 0.354 32.906 32.500 0.087 0.000 0.793 71 K HN 0.453 nan 8.250 nan 0.000 0.494 72 V N -0.428 119.495 119.914 0.016 0.000 2.472 72 V HA 0.450 4.570 4.120 0.000 0.000 0.290 72 V C -0.540 175.543 176.094 -0.019 0.000 1.037 72 V CA -1.016 61.276 62.300 -0.013 0.000 0.908 72 V CB 1.383 33.176 31.823 -0.050 0.000 0.985 72 V HN 0.039 nan 8.190 nan 0.000 0.454 73 R N 4.985 125.479 120.500 -0.010 0.000 2.599 73 R HA 0.597 4.937 4.340 0.000 0.000 0.295 73 R C -2.729 173.564 176.300 -0.012 0.000 0.963 73 R CA -1.943 54.152 56.100 -0.008 0.000 0.883 73 R CB 2.676 32.979 30.300 0.006 0.000 1.171 73 R HN 0.592 nan 8.270 nan 0.000 0.450 74 P HA 0.219 nan 4.420 nan 0.000 0.274 74 P C -0.607 176.691 177.300 -0.004 0.000 1.260 74 P CA -0.110 62.984 63.100 -0.011 0.000 0.793 74 P CB 1.228 32.923 31.700 -0.008 0.000 1.048 75 I N -2.057 118.511 120.570 -0.003 0.000 2.947 75 I HA 0.441 4.611 4.170 0.000 0.000 0.301 75 I C -1.454 174.663 176.117 0.001 0.000 1.453 75 I CA -0.534 60.766 61.300 0.000 0.000 0.984 75 I CB 1.769 39.769 38.000 0.000 0.000 1.333 75 I HN 0.449 nan 8.210 nan 0.000 0.475 76 C N 3.676 122.977 119.300 0.002 0.000 3.258 76 C HA 0.494 4.954 4.460 0.000 0.000 0.376 76 C C -1.621 173.370 174.990 0.002 0.000 1.869 76 C CA -0.523 58.496 59.018 0.002 0.000 1.189 76 C CB 1.535 29.276 27.740 0.003 0.000 2.230 76 C HN 0.724 nan 8.230 nan 0.000 0.432 77 P HA -0.131 nan 4.420 nan 0.000 0.222 77 P C -0.158 177.144 177.300 0.003 0.000 1.157 77 P CA 2.029 65.130 63.100 0.002 0.000 0.905 77 P CB -0.134 31.567 31.700 0.002 0.000 0.792 78 A N -0.951 121.871 122.820 0.003 0.000 2.327 78 A HA 0.356 4.676 4.320 0.000 0.000 0.283 78 A C 0.474 178.060 177.584 0.004 0.000 1.127 78 A CA -0.479 51.560 52.037 0.004 0.000 0.810 78 A CB -0.159 18.844 19.000 0.004 0.000 1.066 78 A HN 0.416 nan 8.150 nan 0.000 0.492 79 C N 1.213 120.516 119.300 0.005 0.000 2.632 79 C HA 0.652 5.112 4.460 0.000 0.000 0.415 79 C C 1.031 176.025 174.990 0.006 0.000 1.332 79 C CA -0.346 58.675 59.018 0.005 0.000 1.874 79 C CB -0.999 26.745 27.740 0.006 0.000 2.596 79 C HN 2.468 nan 8.230 nan 0.000 0.590 80 G N 3.591 112.394 108.800 0.006 0.000 2.666 80 G HA2 -0.088 3.872 3.960 0.000 0.000 0.185 80 G HA3 -0.088 3.872 3.960 0.000 0.000 0.185 80 G C -0.753 174.151 174.900 0.007 0.000 0.483 80 G CA -0.177 44.927 45.100 0.007 0.000 0.902 80 G HN 1.065 nan 8.290 nan 0.000 0.380 81 K N 3.365 123.770 120.400 0.007 0.000 2.502 81 K HA 0.480 4.800 4.320 0.000 0.000 0.257 81 K C -2.428 174.178 176.600 0.010 0.000 0.938 81 K CA -1.921 54.371 56.287 0.008 0.000 0.819 81 K CB 2.821 35.325 32.500 0.007 0.000 1.333 81 K HN 0.277 nan 8.250 nan 0.000 0.434 82 P HA 0.094 nan 4.420 nan 0.000 0.272 82 P C -0.794 176.514 177.300 0.015 0.000 1.254 82 P CA -0.285 62.824 63.100 0.015 0.000 0.795 82 P CB 0.455 32.165 31.700 0.016 0.000 1.022 83 T N 1.066 115.631 114.554 0.018 0.000 2.934 83 T HA 0.351 4.701 4.350 0.000 0.000 0.328 83 T C 0.004 174.716 174.700 0.019 0.000 1.068 83 T CA -0.563 61.548 62.100 0.018 0.000 1.018 83 T CB 0.318 69.198 68.868 0.020 0.000 1.009 83 T HN 0.208 nan 8.240 nan 0.000 0.471 84 R N 1.259 121.769 120.500 0.017 0.000 2.546 84 R HA 0.762 5.102 4.340 0.000 0.000 0.266 84 R C -0.117 176.194 176.300 0.017 0.000 1.086 84 R CA -0.894 55.216 56.100 0.017 0.000 1.160 84 R CB 0.833 31.142 30.300 0.015 0.000 1.138 84 R HN 0.464 nan 8.270 nan 0.000 0.567 85 V N -1.548 118.376 119.914 0.017 0.000 2.709 85 V HA 0.630 4.750 4.120 0.000 0.000 0.308 85 V C -0.741 175.363 176.094 0.018 0.000 1.062 85 V CA -1.044 61.267 62.300 0.018 0.000 0.901 85 V CB 1.833 33.666 31.823 0.018 0.000 1.003 85 V HN 0.794 nan 8.190 nan 0.000 0.425 86 R N 3.483 123.995 120.500 0.020 0.000 2.561 86 R HA 0.544 4.884 4.340 0.000 0.000 0.297 86 R C -0.613 175.703 176.300 0.027 0.000 0.969 86 R CA -0.713 55.401 56.100 0.023 0.000 0.879 86 R CB 2.055 32.370 30.300 0.025 0.000 1.178 86 R HN 0.990 nan 8.270 nan 0.000 0.445 87 K N 4.446 124.862 120.400 0.027 0.000 2.349 87 K HA 0.194 4.514 4.320 0.000 0.000 0.288 87 K C -0.189 176.440 176.600 0.048 0.000 1.058 87 K CA -0.792 55.512 56.287 0.028 0.000 0.953 87 K CB 0.842 33.352 32.500 0.016 0.000 0.997 87 K HN 0.289 nan 8.250 nan 0.000 0.477 88 K N 1.603 122.036 120.400 0.055 0.000 2.343 88 K HA -0.050 4.270 4.320 0.000 0.000 0.250 88 K C 0.711 177.400 176.600 0.148 0.000 1.087 88 K CA -0.150 56.194 56.287 0.095 0.000 0.853 88 K CB -0.135 32.415 32.500 0.084 0.000 1.133 88 K HN 0.626 nan 8.250 nan 0.000 0.509 89 F N 0.771 120.722 119.950 0.001 0.000 2.771 89 F HA -0.005 4.522 4.527 0.000 0.000 0.299 89 F C 1.301 177.101 175.800 0.000 0.000 1.177 89 F CA 0.580 58.580 58.000 0.001 0.000 1.450 89 F CB -0.156 38.844 39.000 0.001 0.000 1.114 89 F HN 0.426 nan 8.300 nan 0.000 0.587 90 L N -5.508 115.722 121.223 0.011 0.000 1.492 90 L HA 0.271 4.611 4.340 0.000 0.000 0.135 90 L C 1.053 177.914 176.870 -0.016 0.000 1.363 90 L CA -0.360 54.452 54.840 -0.046 0.000 1.164 90 L CB -0.169 41.885 42.059 -0.008 0.000 2.427 90 L HN -0.385 nan 8.230 nan 0.000 0.476 91 E N 1.751 121.960 120.200 0.015 0.000 3.523 91 E HA 0.271 4.621 4.350 0.000 0.000 0.526 91 E C -0.512 176.096 176.600 0.012 0.000 0.298 91 E CA -0.128 56.279 56.400 0.011 0.000 3.069 91 E CB 0.081 29.791 29.700 0.018 0.000 2.322 91 E HN 0.327 nan 8.360 nan 0.000 0.415 92 N N -0.096 118.613 118.700 0.015 0.000 2.969 92 N HA 0.207 4.947 4.740 0.000 0.000 0.230 92 N C -1.205 174.315 175.510 0.016 0.000 1.397 92 N CA -0.017 53.042 53.050 0.015 0.000 0.762 92 N CB 0.733 39.225 38.487 0.008 0.000 1.495 92 N HN 0.372 nan 8.380 nan 0.000 0.583 93 G N 1.156 109.969 108.800 0.021 0.000 2.461 93 G HA2 0.554 4.514 3.960 0.000 0.000 0.329 93 G HA3 0.554 4.514 3.960 0.000 0.000 0.329 93 G C -0.850 174.061 174.900 0.018 0.000 1.170 93 G CA -0.752 44.359 45.100 0.019 0.000 0.935 93 G HN 0.494 nan 8.290 nan 0.000 0.492 94 K N 1.038 121.448 120.400 0.016 0.000 2.425 94 K HA 0.470 4.790 4.320 0.000 0.000 0.259 94 K C -0.502 176.106 176.600 0.014 0.000 0.978 94 K CA -0.792 55.504 56.287 0.015 0.000 0.883 94 K CB 2.148 34.657 32.500 0.015 0.000 1.110 94 K HN 0.224 nan 8.250 nan 0.000 0.436 95 K N 3.403 123.812 120.400 0.014 0.000 2.118 95 K HA 0.313 4.633 4.320 0.000 0.000 0.264 95 K C 0.827 177.434 176.600 0.012 0.000 1.000 95 K CA -0.727 55.568 56.287 0.012 0.000 0.929 95 K CB 0.966 33.474 32.500 0.013 0.000 1.021 95 K HN 0.663 nan 8.250 nan 0.000 0.463 96 I N -1.344 119.232 120.570 0.010 0.000 3.128 96 I HA 0.108 4.278 4.170 0.000 0.000 0.196 96 I C 1.899 178.022 176.117 0.010 0.000 1.391 96 I CA -0.440 60.866 61.300 0.010 0.000 0.639 96 I CB 0.069 38.074 38.000 0.008 0.000 1.842 96 I HN 0.605 nan 8.210 nan 0.000 0.971 97 R N 0.388 120.893 120.500 0.009 0.000 2.105 97 R HA -0.099 4.241 4.340 0.000 0.000 0.239 97 R C 0.904 177.209 176.300 0.009 0.000 1.135 97 R CA 2.375 58.480 56.100 0.009 0.000 0.967 97 R CB -0.027 30.278 30.300 0.009 0.000 0.861 97 R HN 0.650 nan 8.270 nan 0.000 0.442 98 V N -0.230 119.688 119.914 0.008 0.000 4.235 98 V HA 0.172 4.292 4.120 0.000 0.000 0.562 98 V C -0.976 175.122 176.094 0.006 0.000 1.869 98 V CA -0.384 61.920 62.300 0.007 0.000 2.334 98 V CB 0.113 31.939 31.823 0.006 0.000 1.069 98 V HN 0.418 nan 8.190 nan 0.000 0.558 99 C N 0.120 119.424 119.300 0.006 0.000 3.387 99 C HA 0.961 5.421 4.460 0.000 0.000 0.361 99 C C 0.349 175.342 174.990 0.006 0.000 3.137 99 C CA -0.257 58.764 59.018 0.005 0.000 1.405 99 C CB 1.150 28.892 27.740 0.004 0.000 3.576 99 C HN 0.587 nan 8.230 nan 0.000 0.496 100 A N 0.438 123.261 122.820 0.005 0.000 2.340 100 A HA 0.749 5.069 4.320 0.000 0.000 0.331 100 A C -0.334 177.254 177.584 0.006 0.000 1.140 100 A CA -0.081 51.960 52.037 0.006 0.000 0.801 100 A CB 0.700 19.703 19.000 0.005 0.000 1.234 100 A HN 1.077 nan 8.150 nan 0.000 0.469 101 K N 0.000 120.405 120.400 0.008 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.291 56.287 0.007 0.000 0.838 101 K CB 0.000 32.503 32.500 0.006 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543