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 2x2c_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 V N 2.284 122.219 119.914 0.035 0.000 2.405 2 V HA 0.301 4.419 4.120 -0.003 0.000 0.264 2 V C -0.116 176.005 176.094 0.046 0.000 1.048 2 V CA -0.594 61.729 62.300 0.039 0.000 0.966 2 V CB -0.515 31.327 31.823 0.031 0.000 1.015 2 V HN 0.721 nan 8.190 nan 0.000 0.477 3 N N 7.011 125.745 118.700 0.058 0.000 2.492 3 N HA 0.230 4.968 4.740 -0.003 0.000 0.260 3 N C -2.033 173.503 175.510 0.042 0.000 1.215 3 N CA -1.113 51.974 53.050 0.060 0.000 0.923 3 N CB 0.656 39.194 38.487 0.085 0.000 1.092 3 N HN 0.439 nan 8.380 nan 0.000 0.448 4 P HA 0.161 nan 4.420 nan 0.000 0.272 4 P C -0.742 176.584 177.300 0.042 0.000 1.240 4 P CA -0.105 63.021 63.100 0.045 0.000 0.791 4 P CB 0.613 32.344 31.700 0.052 0.000 0.978 5 T N 0.020 114.614 114.554 0.067 0.000 2.937 5 T HA 0.441 4.790 4.350 -0.003 0.000 0.297 5 T C -0.128 174.658 174.700 0.143 0.000 0.991 5 T CA -0.519 61.633 62.100 0.087 0.000 0.990 5 T CB 1.096 70.008 68.868 0.073 0.000 0.991 5 T HN 0.377 nan 8.240 nan 0.000 0.440 6 V N 0.851 120.885 119.914 0.200 0.000 3.019 6 V HA 0.993 5.111 4.120 -0.003 0.000 0.317 6 V C -0.869 175.406 176.094 0.301 0.000 1.094 6 V CA -1.431 61.000 62.300 0.218 0.000 1.000 6 V CB 1.499 33.447 31.823 0.209 0.000 1.060 6 V HN 0.814 nan 8.190 nan 0.000 0.443 7 F N 0.382 120.475 119.950 0.239 0.000 2.551 7 F HA 0.888 5.413 4.527 -0.003 0.000 0.316 7 F C -1.513 174.587 175.800 0.501 0.000 1.089 7 F CA -1.312 56.820 58.000 0.220 0.000 0.915 7 F CB 1.677 40.752 39.000 0.125 0.000 1.186 7 F HN 0.389 nan 8.300 nan 0.000 0.456 8 F N 2.157 122.304 119.950 0.330 0.000 2.427 8 F HA 0.348 4.873 4.527 -0.003 0.000 0.346 8 F C -0.151 175.866 175.800 0.363 0.000 1.120 8 F CA -1.493 56.693 58.000 0.309 0.000 1.033 8 F CB 1.347 40.586 39.000 0.400 0.000 1.126 8 F HN 0.503 nan 8.300 nan 0.000 0.462 9 D N 4.675 125.389 120.400 0.524 0.000 2.347 9 D HA 0.229 4.867 4.640 -0.003 0.000 0.235 9 D C 0.366 176.810 176.300 0.240 0.000 1.149 9 D CA -0.038 54.159 54.000 0.328 0.000 0.850 9 D CB 1.401 42.366 40.800 0.275 0.000 1.061 9 D HN 0.080 nan 8.370 nan 0.000 0.487 10 I N 1.303 122.001 120.570 0.213 0.000 2.713 10 I HA 0.503 4.671 4.170 -0.003 0.000 0.300 10 I C 0.657 176.840 176.117 0.110 0.000 1.009 10 I CA -0.884 60.521 61.300 0.174 0.000 1.305 10 I CB 0.925 39.021 38.000 0.159 0.000 1.430 10 I HN 0.271 nan 8.210 nan 0.000 0.546 11 A N 4.681 127.550 122.820 0.082 0.000 2.486 11 A HA 0.710 5.028 4.320 -0.003 0.000 0.300 11 A C -1.282 176.294 177.584 -0.014 0.000 1.048 11 A CA -0.478 51.581 52.037 0.036 0.000 0.696 11 A CB 1.659 20.680 19.000 0.035 0.000 1.278 11 A HN 0.341 nan 8.150 nan 0.000 0.405 12 V N 2.545 122.417 119.914 -0.069 0.000 2.326 12 V HA 0.362 4.480 4.120 -0.003 0.000 0.281 12 V C -0.259 175.731 176.094 -0.174 0.000 1.015 12 V CA -0.378 61.801 62.300 -0.203 0.000 0.823 12 V CB 0.916 32.521 31.823 -0.363 0.000 1.009 12 V HN 0.980 nan 8.190 nan 0.000 0.436 13 D N 4.508 124.816 120.400 -0.153 0.000 2.737 13 D HA -0.218 4.420 4.640 -0.003 0.000 0.233 13 D C 1.360 177.625 176.300 -0.059 0.000 1.155 13 D CA 1.921 55.863 54.000 -0.098 0.000 0.667 13 D CB -0.896 39.841 40.800 -0.105 0.000 1.060 13 D HN 1.344 nan 8.370 nan 0.000 0.427 14 G N -0.892 107.882 108.800 -0.043 0.000 2.254 14 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.225 14 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.225 14 G C 0.029 174.921 174.900 -0.013 0.000 1.003 14 G CA 0.109 45.196 45.100 -0.021 0.000 0.622 14 G HN 0.351 nan 8.290 nan 0.000 0.507 15 E N 2.442 122.629 120.200 -0.021 0.000 2.130 15 E HA 0.366 4.714 4.350 -0.003 0.000 0.284 15 E C -2.348 174.257 176.600 0.008 0.000 1.018 15 E CA -1.837 54.560 56.400 -0.006 0.000 0.817 15 E CB 1.310 31.006 29.700 -0.007 0.000 1.078 15 E HN 0.176 nan 8.360 nan 0.000 0.396 16 P HA -0.136 nan 4.420 nan 0.000 0.255 16 P C 0.507 177.830 177.300 0.039 0.000 1.161 16 P CA 0.333 63.453 63.100 0.034 0.000 0.768 16 P CB 0.385 32.103 31.700 0.030 0.000 0.746 17 L N 3.744 124.998 121.223 0.053 0.000 2.200 17 L HA 0.430 4.768 4.340 -0.003 0.000 0.200 17 L C 0.974 177.880 176.870 0.061 0.000 1.072 17 L CA 2.085 56.965 54.840 0.067 0.000 0.787 17 L CB -0.397 41.716 42.059 0.090 0.000 0.957 17 L HN 0.609 nan 8.230 nan 0.000 0.459 18 G N -0.824 108.016 108.800 0.067 0.000 2.327 18 G HA2 0.214 4.173 3.960 -0.003 0.000 0.291 18 G HA3 0.214 4.173 3.960 -0.003 0.000 0.291 18 G C -1.608 173.341 174.900 0.081 0.000 1.290 18 G CA -0.646 44.487 45.100 0.056 0.000 0.857 18 G HN 0.214 nan 8.290 nan 0.000 0.520 19 R N -0.242 120.293 120.500 0.059 0.000 2.387 19 R HA 0.673 5.012 4.340 -0.003 0.000 0.314 19 R C -0.869 175.446 176.300 0.025 0.000 0.958 19 R CA -0.504 55.647 56.100 0.085 0.000 0.846 19 R CB 1.649 31.975 30.300 0.044 0.000 1.147 19 R HN 0.455 nan 8.270 nan 0.000 0.447 20 V N 3.516 123.442 119.914 0.021 0.000 2.435 20 V HA 0.431 4.549 4.120 -0.003 0.000 0.290 20 V C 0.023 175.906 176.094 -0.351 0.000 1.030 20 V CA -0.744 61.428 62.300 -0.213 0.000 0.881 20 V CB 1.354 32.997 31.823 -0.300 0.000 0.983 20 V HN 0.952 nan 8.190 nan 0.000 0.445 21 S N 3.544 118.985 115.700 -0.431 0.000 2.621 21 S HA 0.902 5.370 4.470 -0.003 0.000 0.302 21 S C -1.137 173.069 174.600 -0.658 0.000 1.093 21 S CA -0.617 57.349 58.200 -0.390 0.000 1.017 21 S CB 1.732 64.876 63.200 -0.094 0.000 1.077 21 S HN 0.378 nan 8.310 nan 0.000 0.517 22 F N -0.060 119.822 119.950 -0.113 0.000 2.569 22 F HA 0.488 5.013 4.527 -0.003 0.000 0.312 22 F C 0.113 175.784 175.800 -0.215 0.000 1.109 22 F CA -0.759 57.109 58.000 -0.219 0.000 0.919 22 F CB 1.906 40.712 39.000 -0.324 0.000 1.211 22 F HN 0.749 nan 8.300 nan 0.000 0.446 23 E N 3.438 123.564 120.200 -0.122 0.000 2.283 23 E HA 0.512 4.860 4.350 -0.003 0.000 0.278 23 E C -1.390 174.897 176.600 -0.522 0.000 1.027 23 E CA -0.435 55.811 56.400 -0.256 0.000 0.843 23 E CB 0.933 30.474 29.700 -0.264 0.000 1.062 23 E HN 0.602 nan 8.360 nan 0.000 0.401 24 L N 4.675 125.686 121.223 -0.353 0.000 2.313 24 L HA 0.322 4.660 4.340 -0.003 0.000 0.283 24 L C -0.551 176.196 176.870 -0.204 0.000 1.013 24 L CA -0.872 53.785 54.840 -0.306 0.000 0.816 24 L CB 0.878 42.923 42.059 -0.023 0.000 1.236 24 L HN 0.628 nan 8.230 nan 0.000 0.419 25 F N 2.168 122.142 119.950 0.040 0.000 2.669 25 F HA 0.195 4.720 4.527 -0.003 0.000 0.353 25 F C 1.523 177.351 175.800 0.046 0.000 1.192 25 F CA -0.498 57.518 58.000 0.028 0.000 1.317 25 F CB -0.299 38.701 39.000 -0.001 0.000 1.652 25 F HN 0.594 nan 8.300 nan 0.000 0.608 26 A N 0.164 123.090 122.820 0.176 0.000 2.178 26 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 26 A C 1.956 179.601 177.584 0.102 0.000 1.157 26 A CA 1.586 53.694 52.037 0.119 0.000 0.689 26 A CB -0.562 18.488 19.000 0.083 0.000 0.787 26 A HN 0.524 nan 8.150 nan 0.000 0.465 27 D N -1.091 119.382 120.400 0.121 0.000 2.347 27 D HA -0.042 4.596 4.640 -0.003 0.000 0.213 27 D C 1.305 177.638 176.300 0.055 0.000 0.985 27 D CA 0.718 54.764 54.000 0.077 0.000 0.879 27 D CB 0.025 40.868 40.800 0.072 0.000 0.919 27 D HN 0.318 nan 8.370 nan 0.000 0.526 28 K N 0.060 120.506 120.400 0.076 0.000 2.424 28 K HA 0.157 4.475 4.320 -0.003 0.000 0.200 28 K C 0.754 177.384 176.600 0.051 0.000 1.279 28 K CA 0.579 56.892 56.287 0.042 0.000 0.918 28 K CB 1.584 34.094 32.500 0.017 0.000 1.287 28 K HN 0.184 nan 8.250 nan 0.000 0.502 29 V N 0.516 120.487 119.914 0.094 0.000 2.405 29 V HA 0.295 4.413 4.120 -0.003 0.000 0.253 29 V C -2.262 173.886 176.094 0.090 0.000 0.963 29 V CA -1.417 60.935 62.300 0.086 0.000 1.003 29 V CB 1.240 33.135 31.823 0.120 0.000 1.251 29 V HN -0.141 nan 8.190 nan 0.000 0.520 30 P HA -0.135 nan 4.420 nan 0.000 0.222 30 P C 1.213 178.542 177.300 0.048 0.000 1.147 30 P CA 1.342 64.475 63.100 0.055 0.000 0.790 30 P CB 0.570 32.289 31.700 0.032 0.000 0.780 31 K N -0.646 119.775 120.400 0.034 0.000 2.242 31 K HA 0.030 4.348 4.320 -0.003 0.000 0.200 31 K C 1.765 178.414 176.600 0.082 0.000 1.050 31 K CA 0.884 57.178 56.287 0.012 0.000 0.981 31 K CB -0.090 32.331 32.500 -0.132 0.000 0.795 31 K HN -0.088 nan 8.250 nan 0.000 0.477 32 T N 0.798 115.425 114.554 0.121 0.000 2.812 32 T HA -0.029 4.319 4.350 -0.003 0.000 0.264 32 T C 1.869 176.514 174.700 -0.091 0.000 1.042 32 T CA 1.159 63.329 62.100 0.116 0.000 1.140 32 T CB -0.153 68.775 68.868 0.100 0.000 0.870 32 T HN 0.342 nan 8.240 nan 0.000 0.445 33 A N 1.620 124.446 122.820 0.010 0.000 1.902 33 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 33 A C 2.213 179.838 177.584 0.067 0.000 1.181 33 A CA 1.923 53.998 52.037 0.063 0.000 0.623 33 A CB -0.548 18.523 19.000 0.119 0.000 0.818 33 A HN 0.465 nan 8.150 nan 0.000 0.443 34 E N 0.719 120.948 120.200 0.049 0.000 2.106 34 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 34 E C 1.777 178.340 176.600 -0.062 0.000 0.984 34 E CA 1.626 58.038 56.400 0.021 0.000 0.806 34 E CB -0.443 29.291 29.700 0.057 0.000 0.750 34 E HN 0.595 nan 8.360 nan 0.000 0.458 35 N N -0.587 118.058 118.700 -0.093 0.000 2.043 35 N HA -0.195 4.543 4.740 -0.003 0.000 0.193 35 N C 1.633 177.082 175.510 -0.102 0.000 1.037 35 N CA 1.701 54.608 53.050 -0.237 0.000 0.851 35 N CB -0.576 37.788 38.487 -0.205 0.000 1.027 35 N HN 0.302 nan 8.380 nan 0.000 0.422 36 F N 1.131 120.989 119.950 -0.153 0.000 2.146 36 F HA 0.042 4.568 4.527 -0.003 0.000 0.298 36 F C 2.573 178.356 175.800 -0.029 0.000 1.096 36 F CA 1.063 59.040 58.000 -0.038 0.000 1.275 36 F CB -0.269 38.688 39.000 -0.072 0.000 1.008 36 F HN 0.001 nan 8.300 nan 0.000 0.480 37 R N 0.473 121.041 120.500 0.113 0.000 2.083 37 R HA -0.196 4.143 4.340 -0.003 0.000 0.237 37 R C 2.310 178.518 176.300 -0.154 0.000 1.137 37 R CA 1.515 57.619 56.100 0.006 0.000 0.951 37 R CB -0.719 29.602 30.300 0.035 0.000 0.851 37 R HN 0.397 nan 8.270 nan 0.000 0.434 38 A N 0.892 123.590 122.820 -0.202 0.000 1.898 38 A HA -0.089 4.230 4.320 -0.003 0.000 0.216 38 A C 2.204 179.538 177.584 -0.417 0.000 1.181 38 A CA 0.996 52.858 52.037 -0.292 0.000 0.620 38 A CB -0.427 18.383 19.000 -0.317 0.000 0.819 38 A HN 0.341 nan 8.150 nan 0.000 0.442 39 L N -0.385 120.536 121.223 -0.504 0.000 2.275 39 L HA -0.106 4.232 4.340 -0.003 0.000 0.215 39 L C 2.566 178.990 176.870 -0.743 0.000 1.119 39 L CA 1.116 55.481 54.840 -0.791 0.000 0.790 39 L CB -0.198 41.153 42.059 -1.180 0.000 0.919 39 L HN 0.307 nan 8.230 nan 0.000 0.443 40 S N -1.023 114.387 115.700 -0.483 0.000 2.425 40 S HA -0.104 4.365 4.470 -0.003 0.000 0.225 40 S C 2.017 176.450 174.600 -0.279 0.000 1.024 40 S CA 1.487 59.519 58.200 -0.280 0.000 0.951 40 S CB -0.090 62.995 63.200 -0.191 0.000 0.796 40 S HN 0.597 nan 8.310 nan 0.000 0.498 41 T N -1.296 113.096 114.554 -0.270 0.000 3.067 41 T HA 0.294 4.642 4.350 -0.003 0.000 0.261 41 T C 1.700 176.253 174.700 -0.245 0.000 1.110 41 T CA 0.923 62.892 62.100 -0.219 0.000 1.113 41 T CB -0.310 68.454 68.868 -0.173 0.000 0.917 41 T HN 0.503 nan 8.240 nan 0.000 0.499 42 G N 2.390 110.986 108.800 -0.340 0.000 2.189 42 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.267 42 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.267 42 G C 0.754 175.428 174.900 -0.377 0.000 0.975 42 G CA 0.729 45.604 45.100 -0.375 0.000 0.644 42 G HN 0.801 nan 8.290 nan 0.000 0.537 43 E N 0.107 120.105 120.200 -0.336 0.000 2.333 43 E HA -0.084 4.265 4.350 -0.003 0.000 0.198 43 E C 1.761 178.168 176.600 -0.321 0.000 1.007 43 E CA 1.048 57.285 56.400 -0.271 0.000 0.845 43 E CB -0.151 29.422 29.700 -0.211 0.000 0.766 43 E HN 0.409 nan 8.360 nan 0.000 0.507 44 K N -0.096 120.000 120.400 -0.507 0.000 2.404 44 K HA 0.105 4.423 4.320 -0.003 0.000 0.194 44 K C 1.082 177.313 176.600 -0.616 0.000 1.023 44 K CA 0.695 56.632 56.287 -0.583 0.000 1.094 44 K CB 1.136 33.176 32.500 -0.767 0.000 0.841 44 K HN 0.409 nan 8.250 nan 0.000 0.523 45 G N 1.485 109.973 108.800 -0.519 0.000 2.231 45 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.206 45 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.206 45 G C 0.007 174.832 174.900 -0.124 0.000 0.996 45 G CA -0.053 44.909 45.100 -0.230 0.000 0.645 45 G HN 0.301 nan 8.290 nan 0.000 0.498 46 F N -1.426 118.392 119.950 -0.222 0.000 2.685 46 F HA 0.894 5.419 4.527 -0.003 0.000 0.315 46 F C 0.438 175.868 175.800 -0.616 0.000 1.126 46 F CA -0.653 57.147 58.000 -0.333 0.000 0.950 46 F CB 1.217 40.109 39.000 -0.181 0.000 1.360 46 F HN 1.123 nan 8.300 nan 0.000 0.469 47 G N -0.223 108.073 108.800 -0.840 0.000 2.333 47 G HA2 0.179 4.137 3.960 -0.003 0.000 0.288 47 G HA3 0.179 4.137 3.960 -0.003 0.000 0.288 47 G C -1.416 172.915 174.900 -0.949 0.000 1.286 47 G CA -0.675 43.784 45.100 -1.069 0.000 0.865 47 G HN 0.614 nan 8.290 nan 0.000 0.506 48 Y N 0.628 120.632 120.300 -0.494 0.000 2.516 48 Y HA 0.244 4.793 4.550 -0.003 0.000 0.291 48 Y C 1.985 177.744 175.900 -0.236 0.000 1.131 48 Y CA 0.501 58.425 58.100 -0.293 0.000 1.281 48 Y CB 0.061 38.327 38.460 -0.324 0.000 1.013 48 Y HN 0.285 nan 8.280 nan 0.000 0.554 49 K N 0.814 121.144 120.400 -0.118 0.000 2.466 49 K HA 0.060 4.378 4.320 -0.003 0.000 0.278 49 K C 1.150 177.738 176.600 -0.021 0.000 1.048 49 K CA 1.109 57.344 56.287 -0.086 0.000 1.088 49 K CB -0.259 32.183 32.500 -0.097 0.000 0.884 49 K HN 0.600 nan 8.250 nan 0.000 0.478 50 G N 2.624 111.422 108.800 -0.003 0.000 2.184 50 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.264 50 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.264 50 G C 0.013 174.950 174.900 0.061 0.000 0.975 50 G CA 0.604 45.719 45.100 0.026 0.000 0.642 50 G HN 0.775 nan 8.290 nan 0.000 0.536 51 S N -0.596 115.162 115.700 0.096 0.000 2.632 51 S HA 0.706 5.174 4.470 -0.003 0.000 0.271 51 S C 0.859 175.512 174.600 0.089 0.000 1.260 51 S CA -0.188 58.121 58.200 0.183 0.000 1.010 51 S CB 1.957 65.324 63.200 0.279 0.000 0.965 51 S HN 1.663 nan 8.310 nan 0.000 0.534 52 C N 0.221 119.587 119.300 0.110 0.000 2.354 52 C HA 0.816 5.274 4.460 -0.003 0.000 0.381 52 C C -0.474 174.558 174.990 0.070 0.000 1.240 52 C CA -1.252 57.836 59.018 0.115 0.000 2.089 52 C CB -0.505 27.284 27.740 0.082 0.000 2.234 52 C HN 0.728 nan 8.230 nan 0.000 0.544 53 F N 2.066 122.073 119.950 0.095 0.000 2.303 53 F HA 0.330 4.855 4.527 -0.003 0.000 0.368 53 F C 1.903 177.739 175.800 0.059 0.000 1.105 53 F CA -0.242 57.794 58.000 0.059 0.000 1.153 53 F CB 0.260 39.289 39.000 0.050 0.000 1.362 53 F HN 0.799 nan 8.300 nan 0.000 0.511 54 H N 2.051 121.185 119.070 0.107 0.000 2.556 54 H HA 0.154 4.708 4.556 -0.003 0.000 0.268 54 H C 0.221 175.602 175.328 0.089 0.000 0.996 54 H CA 0.175 56.276 56.048 0.088 0.000 1.157 54 H CB 0.276 30.067 29.762 0.050 0.000 1.355 54 H HN 0.520 nan 8.280 nan 0.000 0.597 55 R N 0.757 121.109 120.500 -0.247 0.000 2.772 55 R HA 0.396 4.734 4.340 -0.003 0.000 0.288 55 R C -2.010 174.231 176.300 -0.097 0.000 1.365 55 R CA -0.292 55.681 56.100 -0.211 0.000 1.023 55 R CB 0.673 30.712 30.300 -0.435 0.000 1.261 55 R HN 0.149 nan 8.270 nan 0.000 0.422 56 I N 6.487 127.058 120.570 0.001 0.000 2.439 56 I HA 0.388 4.556 4.170 -0.003 0.000 0.283 56 I C -0.360 175.785 176.117 0.048 0.000 1.023 56 I CA -0.738 60.577 61.300 0.025 0.000 1.100 56 I CB 1.908 39.940 38.000 0.053 0.000 1.238 56 I HN 0.488 nan 8.210 nan 0.000 0.445 57 I N 8.027 128.635 120.570 0.064 0.000 2.328 57 I HA 0.336 4.504 4.170 -0.003 0.000 0.287 57 I C -2.305 173.905 176.117 0.155 0.000 1.012 57 I CA -2.068 59.318 61.300 0.143 0.000 1.195 57 I CB 1.498 39.675 38.000 0.295 0.000 1.350 57 I HN 0.154 nan 8.210 nan 0.000 0.464 58 P HA 0.034 nan 4.420 nan 0.000 0.266 58 P C 0.841 178.218 177.300 0.128 0.000 1.195 58 P CA 0.596 63.747 63.100 0.085 0.000 0.768 58 P CB 0.601 32.327 31.700 0.044 0.000 0.838 59 G N 1.122 109.998 108.800 0.125 0.000 2.168 59 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.257 59 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.257 59 G C 0.086 175.153 174.900 0.279 0.000 0.997 59 G CA 0.358 45.549 45.100 0.152 0.000 0.708 59 G HN 0.531 nan 8.290 nan 0.000 0.520 60 F N -0.350 119.661 119.950 0.100 0.000 1.879 60 F HA 0.700 5.225 4.527 -0.002 0.000 0.225 60 F C 0.164 176.044 175.800 0.133 0.000 1.249 60 F CA 1.254 59.339 58.000 0.142 0.000 1.298 60 F CB 0.145 39.226 39.000 0.134 0.000 1.910 60 F HN 0.557 nan 8.300 nan 0.000 0.214 61 M N 0.257 119.773 119.600 -0.140 0.000 2.790 61 M HA 0.507 4.985 4.480 -0.003 0.000 0.272 61 M C -1.973 174.263 176.300 -0.106 0.000 1.168 61 M CA -0.963 54.223 55.300 -0.190 0.000 0.829 61 M CB 1.675 34.050 32.600 -0.375 0.000 1.675 61 M HN 0.034 nan 8.290 nan 0.000 0.505 62 C N 1.717 121.027 119.300 0.017 0.000 2.255 62 C HA 0.686 5.144 4.460 -0.003 0.000 0.326 62 C C -0.201 174.935 174.990 0.243 0.000 1.258 62 C CA -0.358 58.713 59.018 0.089 0.000 1.676 62 C CB 0.334 28.058 27.740 -0.028 0.000 2.314 62 C HN 0.859 nan 8.230 nan 0.000 0.509 63 Q N 2.140 122.007 119.800 0.112 0.000 2.278 63 Q HA 0.605 4.943 4.340 -0.003 0.000 0.257 63 Q C 0.109 175.955 176.000 -0.256 0.000 0.928 63 Q CA 0.015 55.768 55.803 -0.084 0.000 0.932 63 Q CB 1.251 29.831 28.738 -0.264 0.000 1.221 63 Q HN 0.974 nan 8.270 nan 0.000 0.434 64 G N 0.580 108.870 108.800 -0.850 0.000 3.086 64 G HA2 0.608 4.566 3.960 -0.003 0.000 0.282 64 G HA3 0.608 4.566 3.960 -0.003 0.000 0.282 64 G C 0.209 174.582 174.900 -0.879 0.000 1.343 64 G CA -0.288 44.090 45.100 -1.202 0.000 0.895 64 G HN 1.026 nan 8.290 nan 0.000 0.557 65 G N -0.782 107.745 108.800 -0.454 0.000 2.176 65 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.232 65 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.232 65 G C 0.266 175.329 174.900 0.273 0.000 0.986 65 G CA 0.646 45.837 45.100 0.151 0.000 0.643 65 G HN 0.888 nan 8.290 nan 0.000 0.522 66 D N 1.005 121.439 120.400 0.057 0.000 2.551 66 D HA 0.382 5.020 4.640 -0.003 0.000 0.223 66 D C 1.461 177.665 176.300 -0.160 0.000 1.144 66 D CA -0.803 53.128 54.000 -0.115 0.000 1.025 66 D CB -0.914 39.742 40.800 -0.240 0.000 1.085 66 D HN 0.409 nan 8.370 nan 0.000 0.506 67 F N 0.520 120.440 119.950 -0.049 0.000 2.773 67 F HA 0.169 4.694 4.527 -0.003 0.000 0.304 67 F C 1.588 177.208 175.800 -0.300 0.000 1.129 67 F CA 0.250 58.196 58.000 -0.090 0.000 1.378 67 F CB -0.415 38.633 39.000 0.080 0.000 1.095 67 F HN 0.105 nan 8.300 nan 0.000 0.565 68 T N -3.466 110.669 114.554 -0.698 0.000 3.018 68 T HA 0.274 4.622 4.350 -0.003 0.000 0.246 68 T C 1.706 176.108 174.700 -0.497 0.000 1.026 68 T CA -0.063 61.721 62.100 -0.526 0.000 1.081 68 T CB 0.084 68.654 68.868 -0.496 0.000 0.970 68 T HN 0.196 nan 8.240 nan 0.000 0.475 69 R N -0.198 119.995 120.500 -0.512 0.000 2.469 69 R HA 0.222 4.560 4.340 -0.003 0.000 0.250 69 R C 0.075 176.234 176.300 -0.234 0.000 0.909 69 R CA 0.171 56.076 56.100 -0.325 0.000 1.050 69 R CB -0.098 30.064 30.300 -0.229 0.000 1.256 69 R HN 0.507 nan 8.270 nan 0.000 0.550 70 H N 0.612 119.599 119.070 -0.139 0.000 3.010 70 H HA -0.164 4.390 4.556 -0.003 0.000 0.272 70 H C 0.106 175.307 175.328 -0.212 0.000 1.151 70 H CA 1.482 57.458 56.048 -0.120 0.000 1.159 70 H CB -1.659 28.082 29.762 -0.035 0.000 1.295 70 H HN 0.440 nan 8.280 nan 0.000 0.344 71 N N -1.798 116.720 118.700 -0.304 0.000 2.116 71 N HA 0.276 5.014 4.740 -0.003 0.000 0.230 71 N C 1.420 176.578 175.510 -0.586 0.000 1.326 71 N CA 0.817 53.650 53.050 -0.363 0.000 0.867 71 N CB 0.783 39.197 38.487 -0.121 0.000 1.174 71 N HN 0.354 nan 8.380 nan 0.000 0.506 72 G N 0.033 108.348 108.800 -0.808 0.000 2.213 72 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.226 72 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.226 72 G C 0.837 175.643 174.900 -0.157 0.000 0.992 72 G CA 0.601 45.483 45.100 -0.364 0.000 0.632 72 G HN 0.725 nan 8.290 nan 0.000 0.511 73 T N -1.299 113.153 114.554 -0.171 0.000 3.122 73 T HA 0.592 4.940 4.350 -0.003 0.000 0.250 73 T C 1.199 175.817 174.700 -0.136 0.000 1.067 73 T CA 1.095 63.126 62.100 -0.114 0.000 0.966 73 T CB 1.008 69.821 68.868 -0.092 0.000 1.002 73 T HN 1.494 nan 8.240 nan 0.000 0.542 74 G N -0.407 108.282 108.800 -0.185 0.000 3.183 74 G HA2 0.662 4.620 3.960 -0.003 0.000 0.247 74 G HA3 0.662 4.620 3.960 -0.003 0.000 0.247 74 G C 0.110 174.846 174.900 -0.272 0.000 1.211 74 G CA -0.365 44.592 45.100 -0.238 0.000 0.835 74 G HN 1.004 nan 8.290 nan 0.000 0.604 75 G N -0.842 107.676 108.800 -0.470 0.000 2.755 75 G HA2 0.371 4.329 3.960 -0.003 0.000 0.686 75 G HA3 0.371 4.329 3.960 -0.003 0.000 0.686 75 G C -0.349 174.316 174.900 -0.391 0.000 1.427 75 G CA 0.478 45.189 45.100 -0.648 0.000 0.873 75 G HN 1.447 nan 8.290 nan 0.000 0.580 76 K N -1.368 118.823 120.400 -0.347 0.000 2.522 76 K HA 0.840 5.158 4.320 -0.003 0.000 0.275 76 K C -0.026 176.633 176.600 0.100 0.000 1.006 76 K CA -0.312 55.911 56.287 -0.106 0.000 0.890 76 K CB 1.631 34.006 32.500 -0.210 0.000 1.475 76 K HN 1.615 nan 8.250 nan 0.000 0.441 77 S N -0.319 115.458 115.700 0.128 0.000 2.704 77 S HA 0.316 4.784 4.470 -0.003 0.000 0.305 77 S C 1.240 175.859 174.600 0.031 0.000 1.107 77 S CA -0.829 57.455 58.200 0.140 0.000 0.993 77 S CB 0.594 63.942 63.200 0.247 0.000 1.110 77 S HN 0.832 nan 8.310 nan 0.000 0.534 78 I N -1.394 119.049 120.570 -0.212 0.000 3.241 78 I HA 0.073 4.241 4.170 -0.003 0.000 0.280 78 I C 0.271 176.178 176.117 -0.350 0.000 1.320 78 I CA 0.888 62.022 61.300 -0.277 0.000 1.413 78 I CB -0.510 37.166 38.000 -0.540 0.000 1.060 78 I HN 0.609 nan 8.210 nan 0.000 0.500 79 Y N 1.820 122.094 120.300 -0.044 0.000 2.481 79 Y HA 0.632 5.180 4.550 -0.003 0.000 0.247 79 Y C 1.237 177.144 175.900 0.010 0.000 1.151 79 Y CA -0.263 57.798 58.100 -0.064 0.000 1.238 79 Y CB 0.199 38.545 38.460 -0.190 0.000 1.179 79 Y HN 0.352 nan 8.280 nan 0.000 0.524 80 G N 0.745 109.622 108.800 0.129 0.000 2.316 80 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.349 80 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.349 80 G C 0.401 175.355 174.900 0.091 0.000 1.274 80 G CA -0.246 44.911 45.100 0.094 0.000 1.018 80 G HN 0.218 nan 8.290 nan 0.000 0.486 81 E N -0.038 120.198 120.200 0.059 0.000 2.153 81 E HA 0.038 4.386 4.350 -0.003 0.000 0.194 81 E C 0.979 177.635 176.600 0.094 0.000 0.988 81 E CA 1.454 57.875 56.400 0.035 0.000 0.811 81 E CB -0.156 29.546 29.700 0.004 0.000 0.746 81 E HN 0.791 nan 8.360 nan 0.000 0.466 82 K N -0.098 120.395 120.400 0.156 0.000 2.575 82 K HA 0.436 4.755 4.320 -0.003 0.000 0.279 82 K C -1.253 175.549 176.600 0.338 0.000 0.969 82 K CA -1.022 55.387 56.287 0.202 0.000 0.868 82 K CB 1.452 34.001 32.500 0.083 0.000 1.457 82 K HN 0.050 nan 8.250 nan 0.000 0.426 83 F N -1.207 118.800 119.950 0.094 0.000 2.664 83 F HA 0.567 5.092 4.527 -0.003 0.000 0.329 83 F C -0.621 175.199 175.800 0.032 0.000 1.090 83 F CA -1.169 56.869 58.000 0.064 0.000 0.978 83 F CB 0.698 39.751 39.000 0.088 0.000 1.378 83 F HN 0.557 nan 8.300 nan 0.000 0.495 84 E N 0.084 120.307 120.200 0.039 0.000 2.349 84 E HA 0.148 4.496 4.350 -0.003 0.000 0.265 84 E C -1.141 175.357 176.600 -0.171 0.000 1.064 84 E CA -0.506 55.854 56.400 -0.068 0.000 0.886 84 E CB 0.504 30.205 29.700 0.002 0.000 1.036 84 E HN 0.525 nan 8.360 nan 0.000 0.413 85 D N 2.232 122.529 120.400 -0.172 0.000 2.389 85 D HA -0.044 4.594 4.640 -0.003 0.000 0.263 85 D C 0.817 176.959 176.300 -0.263 0.000 1.255 85 D CA 0.293 54.139 54.000 -0.257 0.000 0.914 85 D CB 0.884 41.541 40.800 -0.239 0.000 1.116 85 D HN 0.622 nan 8.370 nan 0.000 0.502 86 E N 2.472 122.547 120.200 -0.209 0.000 2.031 86 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 86 E C 0.101 176.563 176.600 -0.230 0.000 0.994 86 E CA 1.055 57.373 56.400 -0.135 0.000 0.800 86 E CB 0.304 29.986 29.700 -0.030 0.000 0.752 86 E HN 0.671 nan 8.360 nan 0.000 0.447 87 N N -2.992 115.473 118.700 -0.393 0.000 3.533 87 N HA 0.057 4.795 4.740 -0.003 0.000 0.229 87 N C -1.486 173.678 175.510 -0.577 0.000 1.418 87 N CA -0.629 52.172 53.050 -0.415 0.000 0.880 87 N CB -0.157 38.239 38.487 -0.152 0.000 1.415 87 N HN -0.069 nan 8.380 nan 0.000 0.491 88 F N 0.252 120.218 119.950 0.025 0.000 2.928 88 F HA 0.539 5.065 4.527 -0.003 0.000 0.337 88 F C 1.205 177.008 175.800 0.005 0.000 1.259 88 F CA -0.742 57.272 58.000 0.024 0.000 1.267 88 F CB -0.300 38.721 39.000 0.035 0.000 0.986 88 F HN 0.452 nan 8.300 nan 0.000 0.507 89 I N -0.221 120.396 120.570 0.078 0.000 2.226 89 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 89 I C 0.878 177.005 176.117 0.017 0.000 1.100 89 I CA 1.219 62.542 61.300 0.039 0.000 1.374 89 I CB -0.073 37.926 38.000 -0.003 0.000 1.057 89 I HN 0.028 nan 8.210 nan 0.000 0.413 90 L N 1.053 122.276 121.223 -0.001 0.000 2.343 90 L HA 0.333 4.671 4.340 -0.003 0.000 0.275 90 L C -0.103 176.730 176.870 -0.062 0.000 1.056 90 L CA -0.658 54.143 54.840 -0.064 0.000 0.804 90 L CB 0.770 42.761 42.059 -0.112 0.000 1.203 90 L HN -0.060 nan 8.230 nan 0.000 0.440 91 K N 0.031 120.378 120.400 -0.088 0.000 2.238 91 K HA 0.365 4.683 4.320 -0.003 0.000 0.239 91 K C -0.726 175.786 176.600 -0.147 0.000 0.987 91 K CA -0.904 55.339 56.287 -0.072 0.000 0.857 91 K CB 1.058 33.562 32.500 0.007 0.000 1.154 91 K HN 0.397 nan 8.250 nan 0.000 0.439 92 H N 0.800 119.866 119.070 -0.007 0.000 3.216 92 H HA 0.029 4.583 4.556 -0.003 0.000 0.263 92 H C 0.915 176.228 175.328 -0.026 0.000 1.601 92 H CA 0.178 56.204 56.048 -0.036 0.000 1.509 92 H CB -0.326 29.393 29.762 -0.072 0.000 1.759 92 H HN 0.578 nan 8.280 nan 0.000 0.533 93 T N -0.926 113.654 114.554 0.043 0.000 3.067 93 T HA 0.283 4.631 4.350 -0.003 0.000 0.261 93 T C 1.153 175.881 174.700 0.046 0.000 1.110 93 T CA 0.334 62.455 62.100 0.035 0.000 1.113 93 T CB 0.474 69.343 68.868 0.002 0.000 0.917 93 T HN 0.614 nan 8.240 nan 0.000 0.499 94 G N 0.949 109.780 108.800 0.052 0.000 2.317 94 G HA2 0.464 4.422 3.960 -0.003 0.000 0.293 94 G HA3 0.464 4.422 3.960 -0.003 0.000 0.293 94 G C -3.342 171.591 174.900 0.054 0.000 1.287 94 G CA -1.167 43.967 45.100 0.056 0.000 0.850 94 G HN -0.011 nan 8.290 nan 0.000 0.515 95 P HA 0.340 nan 4.420 nan 0.000 0.265 95 P C 1.058 178.373 177.300 0.025 0.000 1.187 95 P CA 2.089 65.216 63.100 0.046 0.000 0.766 95 P CB 0.882 32.607 31.700 0.041 0.000 0.820 96 G N 2.058 110.868 108.800 0.017 0.000 2.234 96 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.235 96 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.235 96 G C 0.212 175.095 174.900 -0.029 0.000 0.997 96 G CA -0.517 44.584 45.100 0.002 0.000 0.623 96 G HN 0.485 nan 8.290 nan 0.000 0.514 97 I N 1.492 122.033 120.570 -0.048 0.000 2.618 97 I HA 0.289 4.457 4.170 -0.003 0.000 0.284 97 I C 0.492 176.443 176.117 -0.277 0.000 1.146 97 I CA -0.261 60.964 61.300 -0.124 0.000 1.425 97 I CB 1.023 38.969 38.000 -0.090 0.000 1.383 97 I HN 0.211 nan 8.210 nan 0.000 0.562 98 L N 7.356 128.299 121.223 -0.468 0.000 2.282 98 L HA 0.444 4.782 4.340 -0.003 0.000 0.288 98 L C -0.079 176.179 176.870 -1.019 0.000 1.033 98 L CA 0.511 54.879 54.840 -0.787 0.000 0.807 98 L CB 1.401 42.798 42.059 -1.104 0.000 1.209 98 L HN 0.647 nan 8.230 nan 0.000 0.423 99 S N 4.873 120.024 115.700 -0.916 0.000 2.618 99 S HA 0.704 5.172 4.470 -0.003 0.000 0.277 99 S C -0.855 173.780 174.600 0.058 0.000 1.138 99 S CA -0.889 56.989 58.200 -0.536 0.000 0.844 99 S CB 1.145 63.913 63.200 -0.721 0.000 1.127 99 S HN 0.541 nan 8.310 nan 0.000 0.474 100 M N 3.003 122.931 119.600 0.547 0.000 2.185 100 M HA 0.447 4.925 4.480 -0.003 0.000 0.357 100 M C 0.525 177.311 176.300 0.811 0.000 1.260 100 M CA -0.313 55.375 55.300 0.646 0.000 1.124 100 M CB 0.434 33.283 32.600 0.416 0.000 1.600 100 M HN 0.806 nan 8.290 nan 0.000 0.467 101 A N 4.297 127.507 122.820 0.649 0.000 2.287 101 A HA 0.709 5.027 4.320 -0.003 0.000 0.273 101 A C 0.105 177.897 177.584 0.347 0.000 1.091 101 A CA -0.341 51.966 52.037 0.450 0.000 0.817 101 A CB 0.438 19.590 19.000 0.254 0.000 1.069 101 A HN 0.980 nan 8.150 nan 0.000 0.492 102 N N -2.463 116.400 118.700 0.271 0.000 3.308 102 N HA 0.562 5.301 4.740 -0.003 0.000 0.276 102 N C -0.916 174.654 175.510 0.100 0.000 1.533 102 N CA -0.033 53.098 53.050 0.136 0.000 0.878 102 N CB 1.088 39.611 38.487 0.059 0.000 1.566 102 N HN 0.858 nan 8.380 nan 0.000 0.546 103 A N -0.751 122.099 122.820 0.049 0.000 3.105 103 A HA 0.813 5.132 4.320 -0.003 0.000 0.297 103 A C 0.698 178.293 177.584 0.017 0.000 0.977 103 A CA 0.201 52.261 52.037 0.038 0.000 1.020 103 A CB -1.272 17.745 19.000 0.029 0.000 1.098 103 A HN 1.773 nan 8.150 nan 0.000 0.497 104 G N 0.274 109.075 108.800 0.001 0.000 2.483 104 G HA2 0.063 4.021 3.960 -0.003 0.000 0.521 104 G HA3 0.063 4.021 3.960 -0.003 0.000 0.521 104 G C -3.297 171.589 174.900 -0.023 0.000 1.278 104 G CA -0.705 44.384 45.100 -0.017 0.000 0.965 104 G HN 0.242 nan 8.290 nan 0.000 0.504 105 P HA 0.197 nan 4.420 nan 0.000 0.264 105 P C 0.165 177.465 177.300 0.001 0.000 1.183 105 P CA 0.703 63.814 63.100 0.017 0.000 0.763 105 P CB 0.103 31.820 31.700 0.029 0.000 0.807 106 N N 0.213 118.906 118.700 -0.012 0.000 2.740 106 N HA -0.138 4.600 4.740 -0.003 0.000 0.248 106 N C -0.004 175.471 175.510 -0.058 0.000 1.062 106 N CA 1.624 54.645 53.050 -0.048 0.000 0.704 106 N CB -2.134 36.344 38.487 -0.013 0.000 0.968 106 N HN 0.622 nan 8.380 nan 0.000 0.547 107 T N -4.208 110.300 114.554 -0.077 0.000 3.442 107 T HA 0.150 4.498 4.350 -0.003 0.000 0.295 107 T C 0.086 174.735 174.700 -0.084 0.000 1.007 107 T CA -0.621 61.449 62.100 -0.051 0.000 0.962 107 T CB 0.269 69.129 68.868 -0.013 0.000 1.187 107 T HN 0.051 nan 8.240 nan 0.000 0.490 108 N N 1.457 120.004 118.700 -0.255 0.000 2.468 108 N HA 0.351 5.089 4.740 -0.003 0.000 0.265 108 N C 0.791 176.235 175.510 -0.111 0.000 1.199 108 N CA 0.604 53.442 53.050 -0.354 0.000 0.928 108 N CB 1.625 39.480 38.487 -1.053 0.000 1.059 108 N HN 0.604 nan 8.380 nan 0.000 0.467 109 G N 0.593 109.468 108.800 0.125 0.000 2.667 109 G HA2 0.052 4.010 3.960 -0.003 0.000 0.209 109 G HA3 0.052 4.010 3.960 -0.003 0.000 0.209 109 G C 0.652 175.772 174.900 0.367 0.000 1.963 109 G CA 0.066 45.321 45.100 0.259 0.000 0.728 109 G HN 0.537 nan 8.290 nan 0.000 0.807 110 S N -0.858 115.036 115.700 0.324 0.000 2.628 110 S HA 0.272 4.740 4.470 -0.003 0.000 0.246 110 S C 0.655 175.624 174.600 0.615 0.000 1.062 110 S CA -0.192 58.313 58.200 0.507 0.000 1.028 110 S CB 0.201 63.744 63.200 0.571 0.000 0.985 110 S HN 0.380 nan 8.310 nan 0.000 0.551 111 Q N 1.442 121.474 119.800 0.387 0.000 2.337 111 Q HA 0.469 4.808 4.340 -0.003 0.000 0.270 111 Q C -0.686 175.578 176.000 0.441 0.000 1.002 111 Q CA 0.135 56.117 55.803 0.298 0.000 0.888 111 Q CB 0.420 29.261 28.738 0.171 0.000 1.222 111 Q HN 0.663 nan 8.270 nan 0.000 0.400 112 F N 0.172 120.319 119.950 0.329 0.000 2.726 112 F HA 0.808 5.333 4.527 -0.003 0.000 0.324 112 F C -1.298 174.748 175.800 0.410 0.000 1.140 112 F CA -1.701 56.536 58.000 0.396 0.000 0.964 112 F CB 1.148 40.388 39.000 0.401 0.000 1.399 112 F HN 0.395 nan 8.300 nan 0.000 0.491 113 F N -0.201 119.924 119.950 0.292 0.000 2.619 113 F HA 0.812 5.337 4.527 -0.003 0.000 0.308 113 F C -1.964 173.947 175.800 0.184 0.000 1.097 113 F CA -2.000 56.069 58.000 0.116 0.000 0.953 113 F CB 1.192 40.138 39.000 -0.091 0.000 1.287 113 F HN 0.481 nan 8.300 nan 0.000 0.446 114 I N 2.690 123.418 120.570 0.263 0.000 2.354 114 I HA 0.394 4.562 4.170 -0.003 0.000 0.292 114 I C -0.585 175.585 176.117 0.087 0.000 0.989 114 I CA -0.716 60.660 61.300 0.127 0.000 1.188 114 I CB 1.428 39.582 38.000 0.257 0.000 1.342 114 I HN 0.688 nan 8.210 nan 0.000 0.457 115 C N 3.620 122.929 119.300 0.015 0.000 2.514 115 C HA 0.238 4.696 4.460 -0.003 0.000 0.392 115 C C 1.761 176.795 174.990 0.074 0.000 1.294 115 C CA -0.324 58.736 59.018 0.071 0.000 1.957 115 C CB 0.250 28.030 27.740 0.067 0.000 2.541 115 C HN 0.890 nan 8.230 nan 0.000 0.569 116 T N -1.041 113.573 114.554 0.099 0.000 3.092 116 T HA 0.529 4.877 4.350 -0.003 0.000 0.258 116 T C 0.208 174.979 174.700 0.120 0.000 1.031 116 T CA 0.431 62.586 62.100 0.092 0.000 0.925 116 T CB 0.085 69.002 68.868 0.082 0.000 1.036 116 T HN 0.989 nan 8.240 nan 0.000 0.544 117 A N 0.576 123.489 122.820 0.155 0.000 2.524 117 A HA 0.670 4.988 4.320 -0.003 0.000 0.303 117 A C -1.219 176.452 177.584 0.145 0.000 1.195 117 A CA -1.066 51.064 52.037 0.156 0.000 0.651 117 A CB 0.827 19.948 19.000 0.202 0.000 1.323 117 A HN 0.158 nan 8.150 nan 0.000 0.479 118 K N 1.366 121.851 120.400 0.141 0.000 2.383 118 K HA 0.309 4.628 4.320 -0.003 0.000 0.286 118 K C -0.367 176.288 176.600 0.091 0.000 1.051 118 K CA 0.812 57.170 56.287 0.118 0.000 0.974 118 K CB 0.138 32.712 32.500 0.123 0.000 0.968 118 K HN 0.717 nan 8.250 nan 0.000 0.475 119 T N 1.000 115.490 114.554 -0.107 0.000 3.377 119 T HA 0.112 4.460 4.350 -0.003 0.000 0.270 119 T C 0.808 175.060 174.700 -0.748 0.000 1.586 119 T CA -0.671 60.966 62.100 -0.771 0.000 1.487 119 T CB 0.331 68.766 68.868 -0.721 0.000 0.994 119 T HN 0.723 nan 8.240 nan 0.000 0.689 120 E N 1.058 121.131 120.200 -0.211 0.000 2.274 120 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 120 E C 1.403 178.019 176.600 0.027 0.000 0.996 120 E CA 0.587 56.987 56.400 -0.000 0.000 0.840 120 E CB -0.455 29.317 29.700 0.120 0.000 0.772 120 E HN 0.928 nan 8.360 nan 0.000 0.491 121 W N 0.734 122.038 121.300 0.006 0.000 2.747 121 W HA 0.110 4.769 4.660 -0.002 0.000 0.244 121 W C 1.056 177.574 176.519 -0.002 0.000 1.270 121 W CA 0.040 57.379 57.345 -0.009 0.000 1.333 121 W CB -0.125 29.311 29.460 -0.040 0.000 1.139 121 W HN -0.033 nan 8.180 nan 0.000 0.662 122 L N 0.657 121.624 121.223 -0.427 0.000 2.664 122 L HA 0.141 4.479 4.340 -0.003 0.000 0.233 122 L C 0.379 177.276 176.870 0.045 0.000 1.113 122 L CA -0.300 54.358 54.840 -0.304 0.000 0.896 122 L CB -0.512 41.058 42.059 -0.814 0.000 1.163 122 L HN -0.259 nan 8.230 nan 0.000 0.497 123 D N 1.998 122.482 120.400 0.139 0.000 2.533 123 D HA 0.308 4.947 4.640 -0.003 0.000 0.236 123 D C 0.888 177.184 176.300 -0.007 0.000 1.137 123 D CA 1.427 55.553 54.000 0.210 0.000 0.867 123 D CB 0.634 41.519 40.800 0.142 0.000 1.170 123 D HN 0.308 nan 8.370 nan 0.000 0.474 127 V N 3.732 123.957 119.914 0.518 0.000 2.427 127 V HA 0.069 4.187 4.120 -0.003 0.000 0.268 127 V C 0.709 176.971 176.094 0.279 0.000 1.046 127 V CA -0.465 62.022 62.300 0.311 0.000 0.970 127 V CB 0.944 32.831 31.823 0.108 0.000 1.001 127 V HN 0.366 nan 8.190 nan 0.000 0.476 128 V N 7.178 127.158 119.914 0.110 0.000 2.488 128 V HA 0.199 4.317 4.120 -0.003 0.000 0.277 128 V C 0.581 176.753 176.094 0.129 0.000 1.046 128 V CA 0.262 62.531 62.300 -0.052 0.000 0.986 128 V CB 0.566 32.241 31.823 -0.247 0.000 0.989 128 V HN 0.942 nan 8.190 nan 0.000 0.475 129 F N 2.024 121.954 119.950 -0.033 0.000 2.856 129 F HA 0.802 5.327 4.527 -0.003 0.000 0.338 129 F C 0.539 176.277 175.800 -0.103 0.000 1.100 129 F CA 0.023 58.025 58.000 0.004 0.000 1.150 129 F CB 0.266 39.233 39.000 -0.055 0.000 1.101 129 F HN 0.545 nan 8.300 nan 0.000 0.548 130 G N 0.645 109.065 108.800 -0.634 0.000 2.608 130 G HA2 0.505 4.463 3.960 -0.003 0.000 0.291 130 G HA3 0.505 4.463 3.960 -0.003 0.000 0.291 130 G C -2.309 172.212 174.900 -0.631 0.000 1.425 130 G CA -1.080 43.434 45.100 -0.976 0.000 0.787 130 G HN 0.188 nan 8.290 nan 0.000 0.484 131 K N -0.008 120.021 120.400 -0.619 0.000 2.464 131 K HA 0.582 4.900 4.320 -0.003 0.000 0.253 131 K C -0.433 176.112 176.600 -0.091 0.000 0.933 131 K CA -0.679 55.500 56.287 -0.180 0.000 0.801 131 K CB 2.681 35.231 32.500 0.084 0.000 1.271 131 K HN 0.348 nan 8.250 nan 0.000 0.430 132 V N 4.989 124.896 119.914 -0.011 0.000 2.557 132 V HA -0.084 4.034 4.120 -0.003 0.000 0.301 132 V C 1.269 177.292 176.094 -0.118 0.000 1.026 132 V CA 0.916 63.146 62.300 -0.117 0.000 1.137 132 V CB 0.900 32.647 31.823 -0.127 0.000 0.917 132 V HN 0.835 nan 8.190 nan 0.000 0.484 133 K N 3.452 123.754 120.400 -0.163 0.000 2.225 133 K HA 0.221 4.540 4.320 -0.003 0.000 0.204 133 K C 0.444 176.986 176.600 -0.096 0.000 1.047 133 K CA 0.464 56.692 56.287 -0.098 0.000 0.970 133 K CB 0.493 32.941 32.500 -0.087 0.000 0.939 133 K HN 0.806 nan 8.250 nan 0.000 0.472 134 E N -1.870 118.249 120.200 -0.136 0.000 2.393 134 E HA 0.376 4.724 4.350 -0.003 0.000 0.273 134 E C -0.778 175.733 176.600 -0.147 0.000 0.918 134 E CA -0.159 56.176 56.400 -0.109 0.000 0.773 134 E CB 2.083 31.736 29.700 -0.079 0.000 1.275 134 E HN 0.354 nan 8.360 nan 0.000 0.451 135 G N 1.246 109.985 108.800 -0.102 0.000 2.132 135 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.228 135 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.228 135 G C 0.631 175.478 174.900 -0.090 0.000 1.000 135 G CA 0.435 45.478 45.100 -0.095 0.000 0.693 135 G HN 0.437 nan 8.290 nan 0.000 0.515 136 M N 1.992 121.546 119.600 -0.077 0.000 2.213 136 M HA -0.020 4.458 4.480 -0.003 0.000 0.263 136 M C 2.452 178.731 176.300 -0.034 0.000 1.062 136 M CA 2.307 57.574 55.300 -0.055 0.000 1.105 136 M CB -0.584 31.992 32.600 -0.041 0.000 1.385 136 M HN 0.572 nan 8.290 nan 0.000 0.417 137 N N 0.514 119.197 118.700 -0.029 0.000 2.166 137 N HA -0.189 4.549 4.740 -0.003 0.000 0.186 137 N C 1.500 177.002 175.510 -0.013 0.000 1.019 137 N CA 1.793 54.831 53.050 -0.019 0.000 0.856 137 N CB -0.915 37.562 38.487 -0.015 0.000 0.993 137 N HN 0.360 nan 8.380 nan 0.000 0.426 138 I N 1.162 121.725 120.570 -0.011 0.000 2.286 138 I HA -0.136 4.032 4.170 -0.003 0.000 0.248 138 I C 2.328 178.446 176.117 0.002 0.000 1.115 138 I CA 0.603 61.907 61.300 0.008 0.000 1.392 138 I CB -1.047 36.963 38.000 0.016 0.000 1.065 138 I HN -0.006 nan 8.210 nan 0.000 0.418 139 V N 0.634 120.538 119.914 -0.017 0.000 2.379 139 V HA -0.191 3.928 4.120 -0.003 0.000 0.245 139 V C 2.379 178.459 176.094 -0.023 0.000 1.044 139 V CA 1.294 63.580 62.300 -0.024 0.000 1.036 139 V CB -0.823 30.992 31.823 -0.014 0.000 0.664 139 V HN 0.339 nan 8.190 nan 0.000 0.453 140 E N 0.747 120.935 120.200 -0.020 0.000 2.097 140 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 140 E C 2.320 178.890 176.600 -0.051 0.000 1.000 140 E CA 1.647 58.031 56.400 -0.027 0.000 0.804 140 E CB -0.379 29.307 29.700 -0.023 0.000 0.740 140 E HN 0.612 nan 8.360 nan 0.000 0.454 141 A N 0.551 123.349 122.820 -0.037 0.000 1.930 141 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 141 A C 2.114 179.662 177.584 -0.059 0.000 1.175 141 A CA 1.417 53.420 52.037 -0.057 0.000 0.627 141 A CB -0.428 18.587 19.000 0.025 0.000 0.815 141 A HN 0.154 nan 8.150 nan 0.000 0.443 142 M N -0.707 118.915 119.600 0.037 0.000 2.159 142 M HA -0.172 4.306 4.480 -0.003 0.000 0.263 142 M C 1.967 178.292 176.300 0.041 0.000 1.063 142 M CA 1.598 56.971 55.300 0.122 0.000 1.110 142 M CB -0.549 32.035 32.600 -0.026 0.000 1.374 142 M HN 0.448 nan 8.290 nan 0.000 0.411 143 E N 0.515 120.691 120.200 -0.039 0.000 2.065 143 E HA -0.251 4.097 4.350 -0.003 0.000 0.201 143 E C 2.094 178.639 176.600 -0.091 0.000 1.016 143 E CA 1.483 57.858 56.400 -0.041 0.000 0.818 143 E CB -0.273 29.405 29.700 -0.036 0.000 0.749 143 E HN 0.495 nan 8.360 nan 0.000 0.453 144 R N -0.155 120.205 120.500 -0.234 0.000 2.170 144 R HA -0.149 4.189 4.340 -0.003 0.000 0.242 144 R C 1.911 177.990 176.300 -0.368 0.000 1.145 144 R CA 1.025 56.922 56.100 -0.338 0.000 0.984 144 R CB -0.299 29.732 30.300 -0.449 0.000 0.869 144 R HN 0.193 nan 8.270 nan 0.000 0.455 145 F N 0.074 120.027 119.950 0.005 0.000 2.811 145 F HA 0.149 4.675 4.527 -0.002 0.000 0.301 145 F C 1.771 177.581 175.800 0.018 0.000 1.151 145 F CA 0.035 58.042 58.000 0.012 0.000 1.412 145 F CB -0.533 38.473 39.000 0.011 0.000 1.113 145 F HN -0.034 nan 8.300 nan 0.000 0.579 146 G N -0.384 108.484 108.800 0.113 0.000 2.510 146 G HA2 0.527 4.485 3.960 -0.003 0.000 0.280 146 G HA3 0.527 4.485 3.960 -0.003 0.000 0.280 146 G C -0.381 174.560 174.900 0.068 0.000 1.386 146 G CA 0.166 45.319 45.100 0.088 0.000 1.047 146 G HN 0.267 nan 8.290 nan 0.000 0.527 147 S N -2.768 112.970 115.700 0.063 0.000 2.672 147 S HA 0.428 4.896 4.470 -0.003 0.000 0.271 147 S C 0.797 175.431 174.600 0.057 0.000 1.171 147 S CA -0.825 57.407 58.200 0.053 0.000 0.817 147 S CB 1.631 64.863 63.200 0.053 0.000 1.150 147 S HN 0.416 nan 8.310 nan 0.000 0.478 148 R N 1.681 122.209 120.500 0.046 0.000 2.075 148 R HA -0.039 4.299 4.340 -0.003 0.000 0.232 148 R C 1.770 178.102 176.300 0.054 0.000 1.126 148 R CA 1.867 57.994 56.100 0.045 0.000 0.963 148 R CB -0.880 29.434 30.300 0.023 0.000 0.858 148 R HN 0.919 nan 8.270 nan 0.000 0.435 149 N N -0.847 117.882 118.700 0.048 0.000 2.398 149 N HA -0.022 4.716 4.740 -0.003 0.000 0.188 149 N C 0.992 176.538 175.510 0.061 0.000 1.122 149 N CA 0.631 53.712 53.050 0.051 0.000 0.866 149 N CB 0.554 39.065 38.487 0.040 0.000 0.970 149 N HN 0.198 nan 8.380 nan 0.000 0.462 150 G N 1.203 110.041 108.800 0.064 0.000 2.258 150 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.233 150 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.233 150 G C -0.002 174.935 174.900 0.061 0.000 1.006 150 G CA -0.045 45.089 45.100 0.057 0.000 0.620 150 G HN 0.432 nan 8.290 nan 0.000 0.511 151 K N 2.352 122.792 120.400 0.067 0.000 2.524 151 K HA 0.328 4.646 4.320 -0.003 0.000 0.279 151 K C 0.898 177.547 176.600 0.082 0.000 0.993 151 K CA 1.037 57.368 56.287 0.074 0.000 1.030 151 K CB 0.089 32.628 32.500 0.064 0.000 0.891 151 K HN 0.473 nan 8.250 nan 0.000 0.488 152 T N 0.032 114.641 114.554 0.093 0.000 2.875 152 T HA 0.155 4.503 4.350 -0.003 0.000 0.284 152 T C 1.128 175.887 174.700 0.099 0.000 0.995 152 T CA -0.550 61.617 62.100 0.112 0.000 1.060 152 T CB 1.685 70.627 68.868 0.124 0.000 0.967 152 T HN 0.537 nan 8.240 nan 0.000 0.476 153 S N 1.588 117.366 115.700 0.130 0.000 2.446 153 S HA 0.173 4.641 4.470 -0.003 0.000 0.225 153 S C 0.491 175.125 174.600 0.057 0.000 1.016 153 S CA 0.014 58.279 58.200 0.109 0.000 0.943 153 S CB -0.356 62.938 63.200 0.156 0.000 0.786 153 S HN 0.778 nan 8.310 nan 0.000 0.508 154 K N 0.342 120.747 120.400 0.008 0.000 2.482 154 K HA 0.473 4.791 4.320 -0.003 0.000 0.257 154 K C -1.393 175.145 176.600 -0.104 0.000 0.969 154 K CA -0.796 55.417 56.287 -0.123 0.000 0.842 154 K CB 1.690 33.973 32.500 -0.362 0.000 1.359 154 K HN -0.124 nan 8.250 nan 0.000 0.441 155 K N 2.185 122.527 120.400 -0.096 0.000 2.284 155 K HA 0.232 4.550 4.320 -0.003 0.000 0.287 155 K C -0.633 175.944 176.600 -0.039 0.000 1.081 155 K CA -0.414 55.850 56.287 -0.037 0.000 0.910 155 K CB 0.322 32.802 32.500 -0.034 0.000 1.088 155 K HN 0.308 nan 8.250 nan 0.000 0.478 156 I N 3.247 123.839 120.570 0.037 0.000 2.315 156 I HA 0.217 4.385 4.170 -0.003 0.000 0.291 156 I C 0.411 176.652 176.117 0.206 0.000 1.006 156 I CA -0.254 61.098 61.300 0.086 0.000 1.265 156 I CB 1.080 39.147 38.000 0.113 0.000 1.387 156 I HN 0.460 nan 8.210 nan 0.000 0.475 157 T N 6.998 121.653 114.554 0.168 0.000 2.893 157 T HA 0.614 4.962 4.350 -0.003 0.000 0.293 157 T C 0.009 174.809 174.700 0.167 0.000 1.027 157 T CA -0.374 61.811 62.100 0.141 0.000 0.988 157 T CB 1.763 70.664 68.868 0.055 0.000 1.043 157 T HN 0.260 nan 8.240 nan 0.000 0.461 158 I N 3.205 123.839 120.570 0.107 0.000 2.287 158 I HA 0.305 4.473 4.170 -0.003 0.000 0.290 158 I C 1.378 177.505 176.117 0.016 0.000 1.069 158 I CA -0.419 60.892 61.300 0.019 0.000 1.237 158 I CB 1.108 38.955 38.000 -0.255 0.000 1.418 158 I HN 0.811 nan 8.210 nan 0.000 0.481 159 A N 4.182 127.039 122.820 0.062 0.000 1.968 159 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 159 A C 0.663 178.281 177.584 0.057 0.000 1.169 159 A CA 1.332 53.403 52.037 0.056 0.000 0.638 159 A CB -0.081 18.960 19.000 0.068 0.000 0.812 159 A HN 0.667 nan 8.150 nan 0.000 0.446 160 D N -3.173 117.281 120.400 0.090 0.000 2.623 160 D HA 0.524 5.162 4.640 -0.003 0.000 0.241 160 D C -1.285 175.078 176.300 0.104 0.000 1.241 160 D CA 0.227 54.305 54.000 0.129 0.000 0.788 160 D CB 1.890 42.832 40.800 0.238 0.000 1.413 160 D HN 0.585 nan 8.370 nan 0.000 0.429 161 C N 0.519 119.757 119.300 -0.103 0.000 3.289 161 C HA 1.069 5.527 4.460 -0.003 0.000 0.354 161 C C 0.018 174.489 174.990 -0.864 0.000 1.201 161 C CA -0.038 58.582 59.018 -0.664 0.000 1.199 161 C CB 1.070 28.617 27.740 -0.322 0.000 1.511 161 C HN 0.867 nan 8.230 nan 0.000 0.506 162 G N 0.476 108.434 108.800 -1.402 0.000 2.435 162 G HA2 0.563 4.521 3.960 -0.003 0.000 0.296 162 G HA3 0.563 4.521 3.960 -0.003 0.000 0.296 162 G C -2.259 172.444 174.900 -0.327 0.000 1.240 162 G CA -0.254 44.509 45.100 -0.562 0.000 0.872 162 G HN 1.105 nan 8.290 nan 0.000 0.480 163 Q N -0.913 118.901 119.800 0.023 0.000 2.248 163 Q HA 0.733 5.071 4.340 -0.003 0.000 0.263 163 Q C 0.082 176.232 176.000 0.250 0.000 1.007 163 Q CA -0.742 55.132 55.803 0.118 0.000 0.877 163 Q CB 1.837 30.608 28.738 0.055 0.000 1.315 163 Q HN 0.429 nan 8.270 nan 0.000 0.454 164 L N 0.276 121.626 121.223 0.211 0.000 2.541 164 L HA 0.334 4.673 4.340 -0.003 0.000 0.187 164 L C 0.699 177.624 176.870 0.093 0.000 1.098 164 L CA 0.107 55.045 54.840 0.164 0.000 0.846 164 L CB 0.264 42.412 42.059 0.148 0.000 1.151 164 L HN 0.723 nan 8.230 nan 0.000 0.492 165 E N 0.000 120.247 120.200 0.079 0.000 2.725 165 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.724 29.700 0.041 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440