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 1xo7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 0.000 176.117 176.300 -0.305 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.239 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 P HA 0.175 nan 4.420 nan 0.000 0.265 2 P C -1.297 175.706 177.300 -0.495 0.000 1.187 2 P CA -0.416 62.270 63.100 -0.690 0.000 0.766 2 P CB 0.401 31.127 31.700 -1.623 0.000 0.820 3 V N 3.880 123.657 119.914 -0.228 0.000 2.465 3 V HA 0.092 4.212 4.120 0.000 0.000 0.279 3 V C 0.404 176.594 176.094 0.160 0.000 1.045 3 V CA -0.656 61.625 62.300 -0.032 0.000 0.938 3 V CB 1.656 33.469 31.823 -0.017 0.000 0.986 3 V HN 0.266 nan 8.190 nan 0.000 0.467 4 V N 5.414 125.441 119.914 0.189 0.000 2.470 4 V HA 0.148 4.269 4.120 0.000 0.000 0.276 4 V C 1.312 177.481 176.094 0.124 0.000 1.040 4 V CA 0.838 63.268 62.300 0.216 0.000 1.008 4 V CB 1.060 32.974 31.823 0.151 0.000 0.990 4 V HN 1.145 nan 8.190 nan 0.000 0.477 5 T N -0.247 114.380 114.554 0.122 0.000 2.971 5 T HA 0.273 4.623 4.350 0.000 0.000 0.252 5 T C 0.278 175.014 174.700 0.062 0.000 1.022 5 T CA -0.080 62.069 62.100 0.081 0.000 0.980 5 T CB 0.546 69.465 68.868 0.085 0.000 1.044 5 T HN 0.560 nan 8.240 nan 0.000 0.501 6 D N 0.141 120.576 120.400 0.059 0.000 2.623 6 D HA 0.441 5.082 4.640 0.000 0.000 0.241 6 D C -1.468 174.852 176.300 0.034 0.000 1.241 6 D CA -0.523 53.505 54.000 0.046 0.000 0.788 6 D CB 2.703 43.535 40.800 0.052 0.000 1.413 6 D HN 0.096 nan 8.370 nan 0.000 0.429 7 K N 0.686 121.107 120.400 0.035 0.000 2.427 7 K HA 0.614 4.935 4.320 0.000 0.000 0.252 7 K C -1.135 175.486 176.600 0.035 0.000 0.931 7 K CA -0.782 55.519 56.287 0.024 0.000 0.793 7 K CB 2.937 35.455 32.500 0.029 0.000 1.211 7 K HN 0.034 nan 8.250 nan 0.000 0.426 8 V N 3.426 123.336 119.914 -0.007 0.000 2.581 8 V HA 0.419 4.539 4.120 0.000 0.000 0.303 8 V C -1.109 174.906 176.094 -0.132 0.000 1.041 8 V CA -0.744 61.500 62.300 -0.093 0.000 0.907 8 V CB 1.070 32.823 31.823 -0.117 0.000 0.994 8 V HN 0.696 nan 8.190 nan 0.000 0.442 9 Y N 2.843 123.065 120.300 -0.130 0.000 2.446 9 Y HA 0.867 5.417 4.550 0.001 0.000 0.338 9 Y C -1.370 174.551 175.900 0.037 0.000 1.055 9 Y CA -1.632 56.414 58.100 -0.089 0.000 1.101 9 Y CB 1.224 39.688 38.460 0.007 0.000 1.221 9 Y HN 0.361 nan 8.280 nan 0.000 0.460 10 F N 2.196 122.249 119.950 0.172 0.000 2.493 10 F HA 0.342 4.869 4.527 0.000 0.000 0.329 10 F C -0.647 175.288 175.800 0.224 0.000 1.126 10 F CA -1.796 56.297 58.000 0.154 0.000 0.937 10 F CB 1.631 40.737 39.000 0.177 0.000 1.146 10 F HN 0.555 nan 8.300 nan 0.000 0.442 11 D N 4.347 124.996 120.400 0.416 0.000 2.317 11 D HA 0.305 4.946 4.640 0.000 0.000 0.234 11 D C -0.087 176.341 176.300 0.213 0.000 1.112 11 D CA -0.019 54.145 54.000 0.274 0.000 0.840 11 D CB 1.663 42.603 40.800 0.234 0.000 1.078 11 D HN 0.093 nan 8.370 nan 0.000 0.486 12 I N 2.171 122.847 120.570 0.177 0.000 2.392 12 I HA 0.213 4.383 4.170 0.000 0.000 0.295 12 I C 0.990 177.165 176.117 0.096 0.000 0.985 12 I CA -0.568 60.816 61.300 0.141 0.000 1.221 12 I CB 1.311 39.378 38.000 0.110 0.000 1.366 12 I HN 0.224 nan 8.210 nan 0.000 0.467 13 T N 4.299 118.907 114.554 0.089 0.000 2.912 13 T HA 0.811 5.161 4.350 0.000 0.000 0.288 13 T C -0.329 174.406 174.700 0.058 0.000 1.030 13 T CA -0.701 61.438 62.100 0.065 0.000 1.020 13 T CB 2.115 71.019 68.868 0.061 0.000 1.056 13 T HN 0.303 nan 8.240 nan 0.000 0.480 14 I N 1.434 122.029 120.570 0.041 0.000 2.418 14 I HA 0.526 4.696 4.170 0.000 0.000 0.287 14 I C 1.079 177.215 176.117 0.032 0.000 1.008 14 I CA -0.665 60.657 61.300 0.036 0.000 1.104 14 I CB 1.542 39.556 38.000 0.023 0.000 1.264 14 I HN 1.127 nan 8.210 nan 0.000 0.438 15 G N 4.301 113.121 108.800 0.033 0.000 2.356 15 G HA2 -0.333 3.627 3.960 0.000 0.000 0.296 15 G HA3 -0.333 3.627 3.960 0.000 0.000 0.296 15 G C 0.497 175.411 174.900 0.023 0.000 1.022 15 G CA 0.925 46.040 45.100 0.025 0.000 0.961 15 G HN 0.961 nan 8.290 nan 0.000 0.510 16 D N -1.719 118.698 120.400 0.028 0.000 3.077 16 D HA -0.151 4.490 4.640 0.000 0.000 0.217 16 D C 0.448 176.764 176.300 0.027 0.000 1.162 16 D CA 1.931 55.948 54.000 0.028 0.000 0.943 16 D CB -0.191 40.621 40.800 0.020 0.000 1.122 16 D HN 0.666 nan 8.370 nan 0.000 0.413 17 E N 0.168 120.385 120.200 0.028 0.000 2.179 17 E HA 0.369 4.719 4.350 0.000 0.000 0.275 17 E C -2.257 174.361 176.600 0.030 0.000 0.945 17 E CA -1.738 54.678 56.400 0.025 0.000 0.792 17 E CB 1.404 31.116 29.700 0.021 0.000 1.125 17 E HN 0.152 nan 8.360 nan 0.000 0.397 18 P HA 0.055 nan 4.420 nan 0.000 0.271 18 P C 0.367 177.687 177.300 0.033 0.000 1.216 18 P CA -0.007 63.116 63.100 0.037 0.000 0.771 18 P CB 1.169 32.889 31.700 0.034 0.000 0.864 19 V N 1.737 121.674 119.914 0.038 0.000 2.911 19 V HA 0.443 4.564 4.120 0.000 0.000 0.237 19 V C 1.195 177.310 176.094 0.034 0.000 1.156 19 V CA 1.435 63.753 62.300 0.030 0.000 1.180 19 V CB -0.408 31.430 31.823 0.024 0.000 0.932 19 V HN 0.961 nan 8.190 nan 0.000 0.483 20 G N 0.178 109.008 108.800 0.051 0.000 2.350 20 G HA2 0.241 4.202 3.960 0.000 0.000 0.276 20 G HA3 0.241 4.202 3.960 0.000 0.000 0.276 20 G C -1.319 173.633 174.900 0.086 0.000 1.313 20 G CA -0.517 44.616 45.100 0.056 0.000 0.903 20 G HN 0.274 nan 8.290 nan 0.000 0.490 21 R N -0.220 120.330 120.500 0.084 0.000 2.387 21 R HA 0.659 4.999 4.340 0.000 0.000 0.314 21 R C -0.874 175.492 176.300 0.109 0.000 0.958 21 R CA -0.519 55.656 56.100 0.124 0.000 0.846 21 R CB 1.637 31.992 30.300 0.092 0.000 1.147 21 R HN 0.419 nan 8.270 nan 0.000 0.447 22 V N 5.516 125.522 119.914 0.153 0.000 2.407 22 V HA 0.289 4.409 4.120 0.000 0.000 0.278 22 V C -0.281 175.847 176.094 0.057 0.000 1.037 22 V CA -0.589 61.772 62.300 0.102 0.000 0.900 22 V CB 1.624 33.536 31.823 0.149 0.000 0.983 22 V HN 0.520 nan 8.190 nan 0.000 0.459 23 V N 6.805 126.727 119.914 0.014 0.000 2.384 23 V HA 0.488 4.609 4.120 0.000 0.000 0.287 23 V C -0.128 175.921 176.094 -0.075 0.000 1.020 23 V CA -0.423 61.868 62.300 -0.015 0.000 0.850 23 V CB 1.649 33.482 31.823 0.016 0.000 0.987 23 V HN 0.658 nan 8.190 nan 0.000 0.436 24 I N 4.009 124.495 120.570 -0.140 0.000 2.339 24 I HA 0.506 4.676 4.170 0.000 0.000 0.290 24 I C 0.964 176.987 176.117 -0.158 0.000 0.994 24 I CA -0.176 61.006 61.300 -0.196 0.000 1.191 24 I CB 1.574 39.401 38.000 -0.287 0.000 1.343 24 I HN 0.717 nan 8.210 nan 0.000 0.458 25 G N 7.329 116.027 108.800 -0.169 0.000 2.353 25 G HA2 0.591 4.551 3.960 0.000 0.000 0.284 25 G HA3 0.591 4.551 3.960 0.000 0.000 0.284 25 G C -0.618 174.091 174.900 -0.320 0.000 1.172 25 G CA -0.415 44.602 45.100 -0.139 0.000 0.854 25 G HN 0.449 nan 8.290 nan 0.000 0.485 26 L N 1.712 122.817 121.223 -0.197 0.000 2.329 26 L HA 0.409 4.750 4.340 0.000 0.000 0.279 26 L C -0.340 176.521 176.870 -0.015 0.000 1.014 26 L CA -0.704 53.995 54.840 -0.235 0.000 0.814 26 L CB 2.008 44.054 42.059 -0.022 0.000 1.257 26 L HN 0.514 nan 8.230 nan 0.000 0.424 27 F N 1.720 121.699 119.950 0.047 0.000 2.573 27 F HA 0.183 4.711 4.527 0.001 0.000 0.349 27 F C 1.500 177.337 175.800 0.061 0.000 1.213 27 F CA -0.646 57.380 58.000 0.042 0.000 1.300 27 F CB 0.579 39.601 39.000 0.037 0.000 1.661 27 F HN 0.747 nan 8.300 nan 0.000 0.616 28 G N 0.622 109.553 108.800 0.219 0.000 2.572 28 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 28 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 28 G C 1.362 176.331 174.900 0.116 0.000 1.133 28 G CA 0.199 45.387 45.100 0.147 0.000 0.791 28 G HN 0.326 nan 8.290 nan 0.000 0.538 29 N N 0.826 119.592 118.700 0.110 0.000 2.463 29 N HA 0.027 4.768 4.740 0.000 0.000 0.181 29 N C 1.167 176.717 175.510 0.068 0.000 1.078 29 N CA 0.487 53.580 53.050 0.071 0.000 0.902 29 N CB 0.258 38.772 38.487 0.045 0.000 0.970 29 N HN 0.333 nan 8.380 nan 0.000 0.451 30 D N -0.458 120.004 120.400 0.102 0.000 2.431 30 D HA 0.047 4.688 4.640 0.000 0.000 0.235 30 D C 0.526 176.893 176.300 0.112 0.000 0.980 30 D CA 0.708 54.760 54.000 0.087 0.000 0.912 30 D CB 1.078 41.927 40.800 0.082 0.000 1.056 30 D HN 0.075 nan 8.370 nan 0.000 0.494 31 V N -0.216 119.793 119.914 0.158 0.000 2.405 31 V HA 0.256 4.376 4.120 0.000 0.000 0.253 31 V C -2.212 173.965 176.094 0.137 0.000 0.963 31 V CA -1.193 61.201 62.300 0.156 0.000 1.003 31 V CB 1.306 33.251 31.823 0.204 0.000 1.251 31 V HN -0.166 nan 8.190 nan 0.000 0.520 32 P HA -0.146 nan 4.420 nan 0.000 0.218 32 P C 1.443 178.790 177.300 0.078 0.000 1.149 32 P CA 1.345 64.496 63.100 0.085 0.000 0.817 32 P CB 0.589 32.325 31.700 0.060 0.000 0.785 33 K N -0.377 120.063 120.400 0.066 0.000 2.148 33 K HA -0.053 4.267 4.320 0.000 0.000 0.204 33 K C 1.825 178.479 176.600 0.090 0.000 1.050 33 K CA 1.459 57.769 56.287 0.037 0.000 0.942 33 K CB -0.243 32.205 32.500 -0.086 0.000 0.724 33 K HN 0.015 nan 8.250 nan 0.000 0.446 34 T N 0.244 114.895 114.554 0.163 0.000 2.896 34 T HA -0.047 4.303 4.350 0.000 0.000 0.263 34 T C 1.763 176.456 174.700 -0.011 0.000 1.050 34 T CA 0.849 63.053 62.100 0.173 0.000 1.140 34 T CB 0.094 69.056 68.868 0.156 0.000 0.877 34 T HN -0.033 nan 8.240 nan 0.000 0.457 35 V N 1.541 121.486 119.914 0.051 0.000 2.358 35 V HA -0.142 3.979 4.120 0.000 0.000 0.246 35 V C 2.543 178.689 176.094 0.086 0.000 1.047 35 V CA 1.751 64.101 62.300 0.083 0.000 1.035 35 V CB -0.475 31.422 31.823 0.122 0.000 0.658 35 V HN 0.544 nan 8.190 nan 0.000 0.452 36 E N 0.609 120.846 120.200 0.061 0.000 2.058 36 E HA -0.315 4.036 4.350 0.000 0.000 0.194 36 E C 2.065 178.631 176.600 -0.057 0.000 0.997 36 E CA 1.874 58.287 56.400 0.020 0.000 0.801 36 E CB -0.202 29.530 29.700 0.053 0.000 0.746 36 E HN 0.649 nan 8.360 nan 0.000 0.450 37 N N -0.315 118.338 118.700 -0.079 0.000 2.043 37 N HA -0.226 4.514 4.740 0.000 0.000 0.193 37 N C 1.661 177.130 175.510 -0.067 0.000 1.037 37 N CA 1.701 54.636 53.050 -0.193 0.000 0.851 37 N CB -0.471 37.904 38.487 -0.186 0.000 1.027 37 N HN 0.223 nan 8.380 nan 0.000 0.422 38 F N 1.189 121.066 119.950 -0.122 0.000 2.134 38 F HA -0.035 4.492 4.527 0.001 0.000 0.299 38 F C 2.037 177.826 175.800 -0.018 0.000 1.097 38 F CA 1.404 59.391 58.000 -0.021 0.000 1.264 38 F CB -0.158 38.783 39.000 -0.099 0.000 1.001 38 F HN 0.024 nan 8.300 nan 0.000 0.479 39 K N -0.269 120.168 120.400 0.062 0.000 2.063 39 K HA -0.231 4.089 4.320 0.000 0.000 0.208 39 K C 2.095 178.585 176.600 -0.183 0.000 1.048 39 K CA 1.937 58.191 56.287 -0.056 0.000 0.928 39 K CB -0.349 32.148 32.500 -0.005 0.000 0.713 39 K HN 0.428 nan 8.250 nan 0.000 0.442 40 Q N 0.418 120.086 119.800 -0.219 0.000 2.172 40 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 40 Q C 2.127 177.873 176.000 -0.424 0.000 0.964 40 Q CA 0.869 56.490 55.803 -0.304 0.000 0.855 40 Q CB 0.045 28.591 28.738 -0.321 0.000 0.918 40 Q HN 0.320 nan 8.270 nan 0.000 0.444 41 L N -0.178 120.753 121.223 -0.488 0.000 2.156 41 L HA -0.090 4.250 4.340 0.000 0.000 0.208 41 L C 2.444 178.931 176.870 -0.639 0.000 1.095 41 L CA 0.697 55.088 54.840 -0.749 0.000 0.770 41 L CB -0.490 40.888 42.059 -1.135 0.000 0.914 41 L HN 0.173 nan 8.230 nan 0.000 0.439 42 A N 0.226 122.802 122.820 -0.407 0.000 1.933 42 A HA -0.201 4.119 4.320 0.000 0.000 0.218 42 A C 2.506 179.956 177.584 -0.223 0.000 1.175 42 A CA 2.018 53.938 52.037 -0.195 0.000 0.628 42 A CB -0.535 18.323 19.000 -0.237 0.000 0.814 42 A HN 0.505 nan 8.150 nan 0.000 0.444 43 S N -2.091 113.460 115.700 -0.249 0.000 2.478 43 S HA 0.348 4.818 4.470 0.000 0.000 0.222 43 S C 1.510 175.973 174.600 -0.229 0.000 1.008 43 S CA 1.164 59.243 58.200 -0.202 0.000 0.928 43 S CB -0.362 62.735 63.200 -0.172 0.000 0.781 43 S HN 1.955 nan 8.310 nan 0.000 0.518 44 G N 1.480 110.080 108.800 -0.332 0.000 2.147 44 G HA2 -0.300 3.661 3.960 0.000 0.000 0.244 44 G HA3 -0.300 3.661 3.960 0.000 0.000 0.244 44 G C 0.423 175.095 174.900 -0.380 0.000 1.005 44 G CA 0.476 45.345 45.100 -0.385 0.000 0.713 44 G HN 0.588 nan 8.290 nan 0.000 0.515 45 E N -0.156 119.830 120.200 -0.357 0.000 2.130 45 E HA -0.191 4.160 4.350 0.000 0.000 0.196 45 E C 1.871 178.257 176.600 -0.358 0.000 0.998 45 E CA 1.568 57.787 56.400 -0.302 0.000 0.806 45 E CB -0.196 29.349 29.700 -0.259 0.000 0.738 45 E HN 0.764 nan 8.360 nan 0.000 0.459 46 N N -0.813 117.537 118.700 -0.583 0.000 2.383 46 N HA 0.109 4.850 4.740 0.000 0.000 0.192 46 N C 0.666 175.864 175.510 -0.521 0.000 1.141 46 N CA 0.425 53.105 53.050 -0.618 0.000 0.851 46 N CB 1.138 39.081 38.487 -0.907 0.000 0.976 46 N HN 0.237 nan 8.380 nan 0.000 0.465 47 G N 0.153 108.709 108.800 -0.407 0.000 2.176 47 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 47 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 47 G C -0.070 174.787 174.900 -0.072 0.000 0.979 47 G CA 0.499 45.494 45.100 -0.176 0.000 0.641 47 G HN 0.429 nan 8.290 nan 0.000 0.530 48 F N -2.630 117.166 119.950 -0.256 0.000 2.711 48 F HA 0.869 5.396 4.527 0.000 0.000 0.313 48 F C 0.484 175.845 175.800 -0.732 0.000 1.141 48 F CA -0.617 57.138 58.000 -0.410 0.000 0.941 48 F CB 0.979 39.789 39.000 -0.317 0.000 1.349 48 F HN 1.276 nan 8.300 nan 0.000 0.464 49 G N -0.196 108.034 108.800 -0.950 0.000 2.356 49 G HA2 0.030 3.990 3.960 0.000 0.000 0.266 49 G HA3 0.030 3.990 3.960 0.000 0.000 0.266 49 G C -1.064 173.392 174.900 -0.740 0.000 1.312 49 G CA -0.463 43.930 45.100 -1.178 0.000 0.922 49 G HN 0.808 nan 8.290 nan 0.000 0.480 50 Y N 0.763 120.872 120.300 -0.317 0.000 2.475 50 Y HA 0.206 4.756 4.550 0.000 0.000 0.289 50 Y C 1.959 177.795 175.900 -0.106 0.000 1.121 50 Y CA 0.850 58.865 58.100 -0.142 0.000 1.257 50 Y CB 0.328 38.678 38.460 -0.185 0.000 1.026 50 Y HN 0.313 nan 8.280 nan 0.000 0.555 51 K N 0.716 121.134 120.400 0.030 0.000 2.472 51 K HA 0.095 4.416 4.320 0.000 0.000 0.280 51 K C 1.038 177.696 176.600 0.097 0.000 1.028 51 K CA 1.050 57.362 56.287 0.042 0.000 1.045 51 K CB 0.107 32.611 32.500 0.008 0.000 0.902 51 K HN 0.453 nan 8.250 nan 0.000 0.478 52 G N 2.313 111.179 108.800 0.109 0.000 2.176 52 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 52 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 52 G C 0.013 175.064 174.900 0.251 0.000 0.979 52 G CA 0.451 45.639 45.100 0.147 0.000 0.641 52 G HN 0.854 nan 8.290 nan 0.000 0.530 53 S N -0.176 115.677 115.700 0.255 0.000 2.707 53 S HA 0.844 5.314 4.470 0.000 0.000 0.276 53 S C 0.340 175.036 174.600 0.161 0.000 1.179 53 S CA -0.198 58.200 58.200 0.330 0.000 0.992 53 S CB 2.084 65.436 63.200 0.253 0.000 1.030 53 S HN 1.548 nan 8.310 nan 0.000 0.554 54 I N -3.156 117.508 120.570 0.156 0.000 3.067 54 I HA 0.685 4.855 4.170 0.000 0.000 0.312 54 I C -1.395 174.674 176.117 -0.080 0.000 1.073 54 I CA -1.521 59.843 61.300 0.108 0.000 1.016 54 I CB 1.329 39.441 38.000 0.187 0.000 1.227 54 I HN 0.515 nan 8.210 nan 0.000 0.456 55 F N 3.169 123.128 119.950 0.014 0.000 2.368 55 F HA 0.302 4.829 4.527 0.000 0.000 0.362 55 F C 1.574 177.336 175.800 -0.064 0.000 1.137 55 F CA -0.209 57.744 58.000 -0.079 0.000 1.161 55 F CB 0.347 39.293 39.000 -0.090 0.000 1.265 55 F HN 0.538 nan 8.300 nan 0.000 0.530 56 H N 2.093 121.177 119.070 0.023 0.000 2.551 56 H HA 0.191 4.747 4.556 0.000 0.000 0.266 56 H C 0.406 175.758 175.328 0.039 0.000 0.964 56 H CA -0.019 56.050 56.048 0.035 0.000 1.180 56 H CB 0.364 30.129 29.762 0.006 0.000 1.408 56 H HN 0.492 nan 8.280 nan 0.000 0.563 57 R N 0.765 120.998 120.500 -0.444 0.000 2.575 57 R HA 0.531 4.871 4.340 0.000 0.000 0.293 57 R C -2.104 174.119 176.300 -0.129 0.000 0.983 57 R CA -0.636 55.317 56.100 -0.245 0.000 0.887 57 R CB 2.319 32.406 30.300 -0.356 0.000 1.184 57 R HN 0.012 nan 8.270 nan 0.000 0.445 58 V N 6.540 126.424 119.914 -0.050 0.000 2.569 58 V HA 0.450 4.571 4.120 0.000 0.000 0.301 58 V C -0.707 175.385 176.094 -0.004 0.000 1.044 58 V CA -0.566 61.715 62.300 -0.031 0.000 0.874 58 V CB 1.948 33.763 31.823 -0.013 0.000 1.002 58 V HN 0.715 nan 8.190 nan 0.000 0.424 59 I N 4.806 125.381 120.570 0.008 0.000 2.420 59 I HA 0.477 4.648 4.170 0.000 0.000 0.282 59 I C 0.392 176.572 176.117 0.105 0.000 1.019 59 I CA -0.489 60.866 61.300 0.091 0.000 1.130 59 I CB 1.419 39.542 38.000 0.205 0.000 1.262 59 I HN 0.569 nan 8.210 nan 0.000 0.454 60 R N 6.559 127.105 120.500 0.076 0.000 2.570 60 R HA 0.039 4.379 4.340 0.000 0.000 0.277 60 R C 0.414 176.779 176.300 0.110 0.000 1.039 60 R CA 0.428 56.569 56.100 0.068 0.000 1.065 60 R CB 0.280 30.607 30.300 0.044 0.000 0.964 60 R HN 0.729 nan 8.270 nan 0.000 0.428 61 N N 2.070 120.835 118.700 0.108 0.000 2.741 61 N HA -0.266 4.474 4.740 0.000 0.000 0.250 61 N C -0.621 175.039 175.510 0.250 0.000 1.115 61 N CA 1.468 54.601 53.050 0.138 0.000 0.724 61 N CB -0.863 37.682 38.487 0.097 0.000 1.090 61 N HN 0.547 nan 8.380 nan 0.000 0.558 62 F N -0.009 119.966 119.950 0.041 0.000 1.881 62 F HA 0.450 4.978 4.527 0.001 0.000 0.233 62 F C 0.113 175.925 175.800 0.021 0.000 1.186 62 F CA 1.121 59.152 58.000 0.051 0.000 1.298 62 F CB 0.075 39.108 39.000 0.055 0.000 1.756 62 F HN 0.003 nan 8.300 nan 0.000 0.431 63 M N 1.178 120.659 119.600 -0.198 0.000 2.895 63 M HA 0.509 4.989 4.480 0.000 0.000 0.271 63 M C -1.844 174.351 176.300 -0.174 0.000 1.174 63 M CA -0.851 54.272 55.300 -0.295 0.000 0.816 63 M CB 2.284 34.483 32.600 -0.667 0.000 1.647 63 M HN 0.193 nan 8.290 nan 0.000 0.506 64 I N -1.174 119.351 120.570 -0.076 0.000 2.608 64 I HA 0.831 5.001 4.170 0.000 0.000 0.295 64 I C -1.392 174.788 176.117 0.105 0.000 1.049 64 I CA -0.589 60.700 61.300 -0.019 0.000 1.063 64 I CB 2.157 40.104 38.000 -0.089 0.000 1.248 64 I HN 0.967 nan 8.210 nan 0.000 0.424 65 Q N 3.754 123.576 119.800 0.037 0.000 2.375 65 Q HA 0.800 5.140 4.340 0.000 0.000 0.271 65 Q C -1.034 174.704 176.000 -0.436 0.000 1.074 65 Q CA -0.665 55.041 55.803 -0.160 0.000 0.808 65 Q CB 2.549 31.136 28.738 -0.252 0.000 1.327 65 Q HN 1.084 nan 8.270 nan 0.000 0.441 66 G N -0.227 108.056 108.800 -0.861 0.000 3.021 66 G HA2 0.597 4.558 3.960 0.000 0.000 0.290 66 G HA3 0.597 4.558 3.960 0.000 0.000 0.290 66 G C 0.156 174.622 174.900 -0.723 0.000 1.291 66 G CA -0.255 44.173 45.100 -1.120 0.000 0.834 66 G HN 1.218 nan 8.290 nan 0.000 0.564 67 G N -0.706 107.835 108.800 -0.432 0.000 2.175 67 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 67 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 67 G C 0.203 175.217 174.900 0.190 0.000 0.982 67 G CA 0.687 45.900 45.100 0.188 0.000 0.641 67 G HN 0.918 nan 8.290 nan 0.000 0.527 68 D N 0.867 121.225 120.400 -0.069 0.000 2.508 68 D HA 0.396 5.036 4.640 0.000 0.000 0.224 68 D C 1.426 177.416 176.300 -0.517 0.000 1.171 68 D CA -0.782 53.027 54.000 -0.319 0.000 1.006 68 D CB -0.856 39.702 40.800 -0.402 0.000 1.073 68 D HN 0.392 nan 8.370 nan 0.000 0.513 69 F N 0.509 120.241 119.950 -0.363 0.000 2.765 69 F HA 0.175 4.702 4.527 0.001 0.000 0.302 69 F C 1.765 177.090 175.800 -0.792 0.000 1.111 69 F CA 0.168 57.820 58.000 -0.579 0.000 1.359 69 F CB -0.556 38.343 39.000 -0.169 0.000 1.097 69 F HN 0.130 nan 8.300 nan 0.000 0.577 70 T N -3.052 110.953 114.554 -0.915 0.000 3.021 70 T HA 0.130 4.480 4.350 0.000 0.000 0.245 70 T C 1.338 175.764 174.700 -0.456 0.000 1.028 70 T CA 0.678 62.442 62.100 -0.560 0.000 1.139 70 T CB -0.256 68.314 68.868 -0.497 0.000 0.884 70 T HN 0.196 nan 8.240 nan 0.000 0.457 71 N N 0.016 118.412 118.700 -0.508 0.000 2.257 71 N HA 0.291 5.031 4.740 0.000 0.000 0.200 71 N C -0.301 175.194 175.510 -0.025 0.000 1.163 71 N CA -0.207 52.732 53.050 -0.184 0.000 0.891 71 N CB 0.231 38.620 38.487 -0.164 0.000 1.067 71 N HN 0.410 nan 8.380 nan 0.000 0.497 72 F N 0.816 120.691 119.950 -0.125 0.000 3.074 72 F HA -0.240 4.287 4.527 0.001 0.000 0.289 72 F C 0.142 175.853 175.800 -0.147 0.000 0.863 72 F CA 0.855 58.796 58.000 -0.099 0.000 1.121 72 F CB -1.933 37.048 39.000 -0.031 0.000 1.169 72 F HN 0.178 nan 8.300 nan 0.000 0.570 73 D N -2.207 118.077 120.400 -0.192 0.000 2.475 73 D HA 0.352 4.993 4.640 0.000 0.000 0.306 73 D C 1.338 177.392 176.300 -0.409 0.000 1.304 73 D CA 0.719 54.603 54.000 -0.193 0.000 0.862 73 D CB 0.114 40.881 40.800 -0.056 0.000 1.306 73 D HN 0.617 nan 8.370 nan 0.000 0.494 74 G N 0.269 108.635 108.800 -0.724 0.000 2.176 74 G HA2 -0.315 3.645 3.960 0.000 0.000 0.232 74 G HA3 -0.315 3.645 3.960 0.000 0.000 0.232 74 G C 1.109 175.857 174.900 -0.255 0.000 0.986 74 G CA 0.905 45.621 45.100 -0.639 0.000 0.643 74 G HN 0.797 nan 8.290 nan 0.000 0.522 75 T N -1.962 112.458 114.554 -0.223 0.000 3.022 75 T HA 0.564 4.914 4.350 0.000 0.000 0.250 75 T C 1.435 176.035 174.700 -0.168 0.000 1.060 75 T CA 1.247 63.259 62.100 -0.145 0.000 1.013 75 T CB 0.974 69.778 68.868 -0.108 0.000 0.982 75 T HN 1.327 nan 8.240 nan 0.000 0.508 76 G N -0.018 108.636 108.800 -0.243 0.000 3.135 76 G HA2 0.646 4.606 3.960 0.000 0.000 0.159 76 G HA3 0.646 4.606 3.960 0.000 0.000 0.159 76 G C 0.236 174.930 174.900 -0.344 0.000 1.244 76 G CA -0.442 44.483 45.100 -0.291 0.000 0.965 76 G HN 1.101 nan 8.290 nan 0.000 0.599 77 G N -1.155 107.312 108.800 -0.555 0.000 2.690 77 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 77 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 77 G C -0.585 174.054 174.900 -0.435 0.000 1.277 77 G CA 0.161 44.831 45.100 -0.716 0.000 0.799 77 G HN 1.440 nan 8.290 nan 0.000 0.613 78 K N -1.309 118.887 120.400 -0.341 0.000 2.568 78 K HA 0.791 5.111 4.320 0.000 0.000 0.273 78 K C 0.102 176.788 176.600 0.144 0.000 0.951 78 K CA -0.381 55.859 56.287 -0.078 0.000 0.854 78 K CB 1.419 33.813 32.500 -0.177 0.000 1.424 78 K HN 1.532 nan 8.250 nan 0.000 0.427 79 S N 0.579 116.391 115.700 0.187 0.000 2.681 79 S HA 0.292 4.762 4.470 0.000 0.000 0.270 79 S C 1.384 176.016 174.600 0.053 0.000 1.209 79 S CA -0.706 57.603 58.200 0.181 0.000 0.988 79 S CB 0.209 63.590 63.200 0.302 0.000 1.006 79 S HN 0.833 nan 8.310 nan 0.000 0.558 80 I N -2.269 118.156 120.570 -0.241 0.000 3.334 80 I HA 0.085 4.256 4.170 0.000 0.000 0.282 80 I C 0.589 176.479 176.117 -0.378 0.000 1.313 80 I CA 0.741 61.865 61.300 -0.292 0.000 1.396 80 I CB -0.521 37.147 38.000 -0.554 0.000 1.054 80 I HN 0.557 nan 8.210 nan 0.000 0.495 81 Y N 2.075 122.364 120.300 -0.018 0.000 2.458 81 Y HA 0.601 5.151 4.550 0.001 0.000 0.254 81 Y C 1.312 177.229 175.900 0.029 0.000 1.120 81 Y CA -0.149 57.932 58.100 -0.031 0.000 1.282 81 Y CB 0.293 38.692 38.460 -0.102 0.000 1.109 81 Y HN 0.338 nan 8.280 nan 0.000 0.526 82 G N -1.241 107.658 108.800 0.164 0.000 2.369 82 G HA2 -0.030 3.931 3.960 0.000 0.000 0.307 82 G HA3 -0.030 3.931 3.960 0.000 0.000 0.307 82 G C 0.415 175.387 174.900 0.120 0.000 1.327 82 G CA -0.287 44.890 45.100 0.129 0.000 0.963 82 G HN -0.117 nan 8.290 nan 0.000 0.590 83 T N 0.534 115.133 114.554 0.074 0.000 2.624 83 T HA -0.054 4.297 4.350 0.000 0.000 0.268 83 T C 1.129 175.904 174.700 0.125 0.000 1.041 83 T CA 1.889 64.022 62.100 0.053 0.000 1.159 83 T CB -0.218 68.666 68.868 0.026 0.000 0.863 83 T HN 0.598 nan 8.240 nan 0.000 0.434 84 R N 0.212 120.813 120.500 0.168 0.000 2.771 84 R HA 0.613 4.953 4.340 0.000 0.000 0.274 84 R C -1.384 175.112 176.300 0.327 0.000 0.987 84 R CA -0.826 55.392 56.100 0.197 0.000 0.908 84 R CB 1.955 32.302 30.300 0.079 0.000 1.213 84 R HN 0.342 nan 8.270 nan 0.000 0.468 85 F N -1.790 118.219 119.950 0.099 0.000 2.643 85 F HA 0.510 5.038 4.527 0.000 0.000 0.314 85 F C -0.848 174.974 175.800 0.036 0.000 1.096 85 F CA -1.464 56.574 58.000 0.063 0.000 0.953 85 F CB 0.857 39.904 39.000 0.079 0.000 1.345 85 F HN 0.215 nan 8.300 nan 0.000 0.468 86 D N 1.035 121.490 120.400 0.091 0.000 2.368 86 D HA 0.093 4.734 4.640 0.000 0.000 0.240 86 D C -0.639 175.608 176.300 -0.088 0.000 1.169 86 D CA 0.228 54.217 54.000 -0.018 0.000 0.906 86 D CB 0.509 41.330 40.800 0.035 0.000 1.187 86 D HN 0.434 nan 8.370 nan 0.000 0.435 87 D N 1.275 121.628 120.400 -0.078 0.000 2.363 87 D HA -0.051 4.589 4.640 0.000 0.000 0.263 87 D C 1.018 177.329 176.300 0.018 0.000 1.258 87 D CA 0.236 54.206 54.000 -0.049 0.000 0.907 87 D CB 0.961 41.745 40.800 -0.026 0.000 1.107 87 D HN 0.479 nan 8.370 nan 0.000 0.495 88 E N 2.113 122.347 120.200 0.057 0.000 2.170 88 E HA -0.129 4.221 4.350 0.000 0.000 0.191 88 E C -0.023 176.620 176.600 0.072 0.000 0.981 88 E CA 0.318 56.770 56.400 0.087 0.000 0.830 88 E CB 0.377 30.161 29.700 0.139 0.000 0.775 88 E HN 0.303 nan 8.360 nan 0.000 0.470 89 N N -0.722 118.023 118.700 0.075 0.000 2.777 89 N HA 0.086 4.826 4.740 0.000 0.000 0.260 89 N C -1.090 174.463 175.510 0.072 0.000 1.113 89 N CA -0.204 52.888 53.050 0.069 0.000 0.996 89 N CB 1.021 39.557 38.487 0.081 0.000 1.584 89 N HN -0.006 nan 8.380 nan 0.000 0.573 90 L N 2.879 124.139 121.223 0.062 0.000 2.818 90 L HA 0.327 4.668 4.340 0.000 0.000 0.243 90 L C 1.729 178.644 176.870 0.074 0.000 1.185 90 L CA -0.037 54.847 54.840 0.073 0.000 0.988 90 L CB 0.143 42.238 42.059 0.061 0.000 1.292 90 L HN 0.554 nan 8.230 nan 0.000 0.519 91 K N 0.869 121.305 120.400 0.061 0.000 2.308 91 K HA 0.141 4.462 4.320 0.000 0.000 0.197 91 K C 0.839 177.470 176.600 0.051 0.000 1.049 91 K CA -0.005 56.314 56.287 0.054 0.000 0.991 91 K CB 0.472 32.996 32.500 0.039 0.000 0.836 91 K HN 0.146 nan 8.250 nan 0.000 0.500 92 I N 3.558 124.155 120.570 0.045 0.000 2.587 92 I HA -0.054 4.116 4.170 0.000 0.000 0.284 92 I C 0.076 176.216 176.117 0.039 0.000 1.134 92 I CA 0.277 61.602 61.300 0.041 0.000 1.410 92 I CB 0.631 38.666 38.000 0.058 0.000 1.392 92 I HN 0.134 nan 8.210 nan 0.000 0.545 93 K N 5.414 125.867 120.400 0.089 0.000 2.098 93 K HA 0.331 4.651 4.320 0.000 0.000 0.257 93 K C -0.504 176.153 176.600 0.096 0.000 0.999 93 K CA -0.807 55.555 56.287 0.125 0.000 0.924 93 K CB 0.687 33.281 32.500 0.155 0.000 1.028 93 K HN 0.432 nan 8.250 nan 0.000 0.466 94 H N 0.693 119.773 119.070 0.016 0.000 2.615 94 H HA 0.273 4.829 4.556 0.000 0.000 0.363 94 H C -0.489 174.804 175.328 -0.059 0.000 1.148 94 H CA 0.203 56.126 56.048 -0.208 0.000 1.401 94 H CB 0.274 29.909 29.762 -0.211 0.000 1.461 94 H HN 0.383 nan 8.280 nan 0.000 0.588 95 F N -2.373 117.625 119.950 0.081 0.000 2.686 95 F HA 0.443 4.970 4.527 0.000 0.000 0.311 95 F C -1.122 174.701 175.800 0.038 0.000 1.128 95 F CA -1.660 56.368 58.000 0.046 0.000 0.946 95 F CB 0.094 39.109 39.000 0.025 0.000 1.336 95 F HN 0.200 nan 8.300 nan 0.000 0.457 96 V N 2.134 122.181 119.914 0.221 0.000 2.584 96 V HA 0.319 4.440 4.120 0.000 0.000 0.303 96 V C 1.127 177.326 176.094 0.176 0.000 1.035 96 V CA 1.784 64.162 62.300 0.131 0.000 1.172 96 V CB -0.009 31.892 31.823 0.129 0.000 0.896 96 V HN 1.543 nan 8.190 nan 0.000 0.486 97 G N 3.414 112.228 108.800 0.024 0.000 2.175 97 G HA2 -0.089 3.871 3.960 0.000 0.000 0.244 97 G HA3 -0.089 3.871 3.960 0.000 0.000 0.244 97 G C 0.395 175.228 174.900 -0.112 0.000 0.982 97 G CA 0.132 45.250 45.100 0.029 0.000 0.641 97 G HN 1.569 nan 8.290 nan 0.000 0.527 98 A N -0.184 122.324 122.820 -0.519 0.000 2.407 98 A HA 0.650 4.970 4.320 0.000 0.000 0.248 98 A C 0.436 177.663 177.584 -0.594 0.000 1.082 98 A CA 0.567 52.087 52.037 -0.861 0.000 0.785 98 A CB 0.902 19.105 19.000 -1.329 0.000 1.020 98 A HN 1.212 nan 8.150 nan 0.000 0.489 99 V N 1.981 121.460 119.914 -0.725 0.000 2.384 99 V HA 0.645 4.765 4.120 0.000 0.000 0.287 99 V C 0.277 175.651 176.094 -1.200 0.000 1.020 99 V CA -0.222 61.546 62.300 -0.886 0.000 0.850 99 V CB 1.137 32.355 31.823 -1.009 0.000 0.987 99 V HN 0.936 nan 8.190 nan 0.000 0.436 100 S N 4.953 120.070 115.700 -0.972 0.000 2.546 100 S HA 0.675 5.145 4.470 0.000 0.000 0.274 100 S C -0.682 173.754 174.600 -0.273 0.000 1.121 100 S CA -0.782 57.003 58.200 -0.692 0.000 0.887 100 S CB 1.509 64.119 63.200 -0.984 0.000 1.094 100 S HN 0.548 nan 8.310 nan 0.000 0.474 101 M N 3.458 123.216 119.600 0.262 0.000 2.217 101 M HA 0.327 4.807 4.480 0.000 0.000 0.352 101 M C 0.699 177.307 176.300 0.513 0.000 1.376 101 M CA -0.215 55.303 55.300 0.363 0.000 1.107 101 M CB 0.082 32.828 32.600 0.243 0.000 1.723 101 M HN 0.800 nan 8.290 nan 0.000 0.461 102 A N 4.850 127.982 122.820 0.520 0.000 2.406 102 A HA 0.495 4.816 4.320 0.000 0.000 0.243 102 A C 0.313 178.117 177.584 0.365 0.000 1.082 102 A CA -0.199 52.142 52.037 0.505 0.000 0.786 102 A CB 0.071 19.274 19.000 0.338 0.000 1.029 102 A HN 0.985 nan 8.150 nan 0.000 0.495 103 N N -1.758 117.133 118.700 0.319 0.000 3.364 103 N HA 0.600 5.340 4.740 0.000 0.000 0.294 103 N C -0.787 174.784 175.510 0.103 0.000 1.562 103 N CA -0.098 53.041 53.050 0.147 0.000 0.862 103 N CB 1.124 39.650 38.487 0.065 0.000 1.691 103 N HN 0.756 nan 8.380 nan 0.000 0.572 104 A N -0.917 121.931 122.820 0.045 0.000 2.985 104 A HA 0.803 5.123 4.320 0.000 0.000 0.303 104 A C 0.702 178.292 177.584 0.009 0.000 1.048 104 A CA 0.165 52.220 52.037 0.030 0.000 1.016 104 A CB -1.323 17.689 19.000 0.019 0.000 1.118 104 A HN 1.659 nan 8.150 nan 0.000 0.529 105 G N 0.146 108.943 108.800 -0.006 0.000 2.566 105 G HA2 0.043 4.003 3.960 0.000 0.000 0.599 105 G HA3 0.043 4.003 3.960 0.000 0.000 0.599 105 G C -3.268 171.607 174.900 -0.041 0.000 1.292 105 G CA -0.730 44.355 45.100 -0.025 0.000 0.922 105 G HN 0.236 nan 8.290 nan 0.000 0.514 106 P HA 0.178 nan 4.420 nan 0.000 0.266 106 P C 0.256 177.532 177.300 -0.039 0.000 1.193 106 P CA 0.554 63.631 63.100 -0.038 0.000 0.770 106 P CB 0.140 31.826 31.700 -0.023 0.000 0.836 107 N N -0.085 118.582 118.700 -0.054 0.000 2.716 107 N HA -0.170 4.570 4.740 0.000 0.000 0.250 107 N C -0.309 175.161 175.510 -0.066 0.000 1.033 107 N CA 1.438 54.450 53.050 -0.063 0.000 0.727 107 N CB -1.766 36.705 38.487 -0.027 0.000 0.950 107 N HN 0.550 nan 8.380 nan 0.000 0.541 108 S N -1.946 113.701 115.700 -0.088 0.000 2.835 108 S HA 0.174 4.645 4.470 0.000 0.000 0.248 108 S C -0.016 174.531 174.600 -0.089 0.000 1.070 108 S CA -0.871 57.293 58.200 -0.061 0.000 1.090 108 S CB 0.495 63.682 63.200 -0.022 0.000 0.978 108 S HN 0.159 nan 8.310 nan 0.000 0.510 109 N N 1.319 119.864 118.700 -0.258 0.000 2.513 109 N HA 0.392 5.133 4.740 0.000 0.000 0.268 109 N C 0.613 176.072 175.510 -0.086 0.000 1.180 109 N CA 0.514 53.359 53.050 -0.341 0.000 0.948 109 N CB 1.570 39.463 38.487 -0.990 0.000 1.083 109 N HN 0.553 nan 8.380 nan 0.000 0.455 110 G N 0.250 109.124 108.800 0.122 0.000 2.665 110 G HA2 0.042 4.002 3.960 0.000 0.000 0.204 110 G HA3 0.042 4.002 3.960 0.000 0.000 0.204 110 G C 0.547 175.653 174.900 0.343 0.000 1.883 110 G CA 0.049 45.293 45.100 0.239 0.000 0.734 110 G HN 0.541 nan 8.290 nan 0.000 0.811 111 S N -0.820 115.050 115.700 0.282 0.000 2.649 111 S HA 0.305 4.775 4.470 0.000 0.000 0.246 111 S C 0.571 175.522 174.600 0.584 0.000 1.057 111 S CA -0.162 58.319 58.200 0.467 0.000 1.051 111 S CB 0.303 63.785 63.200 0.471 0.000 1.018 111 S HN 0.379 nan 8.310 nan 0.000 0.569 112 Q N 1.123 121.132 119.800 0.349 0.000 2.340 112 Q HA 0.571 4.912 4.340 0.000 0.000 0.249 112 Q C -0.793 175.455 176.000 0.413 0.000 0.957 112 Q CA -0.237 55.741 55.803 0.292 0.000 0.882 112 Q CB 0.688 29.516 28.738 0.150 0.000 1.235 112 Q HN 0.634 nan 8.270 nan 0.000 0.439 113 F N -0.521 119.591 119.950 0.270 0.000 2.685 113 F HA 0.775 5.302 4.527 0.000 0.000 0.315 113 F C -1.421 174.536 175.800 0.262 0.000 1.126 113 F CA -1.620 56.542 58.000 0.270 0.000 0.950 113 F CB 1.022 40.244 39.000 0.371 0.000 1.360 113 F HN 0.452 nan 8.300 nan 0.000 0.469 114 F N -0.836 119.200 119.950 0.144 0.000 2.643 114 F HA 0.899 5.426 4.527 0.000 0.000 0.314 114 F C -2.030 173.821 175.800 0.084 0.000 1.096 114 F CA -1.725 56.264 58.000 -0.019 0.000 0.953 114 F CB 1.563 40.450 39.000 -0.189 0.000 1.345 114 F HN 0.427 nan 8.300 nan 0.000 0.468 115 V N 1.291 121.321 119.914 0.193 0.000 2.487 115 V HA 0.532 4.652 4.120 0.000 0.000 0.298 115 V C -0.166 175.961 176.094 0.055 0.000 1.028 115 V CA -0.479 61.843 62.300 0.037 0.000 0.860 115 V CB 1.753 33.630 31.823 0.089 0.000 0.991 115 V HN 1.071 nan 8.190 nan 0.000 0.427 116 T N 0.282 114.832 114.554 -0.008 0.000 2.910 116 T HA 0.366 4.716 4.350 0.000 0.000 0.293 116 T C 0.748 175.445 174.700 -0.005 0.000 1.015 116 T CA 0.271 62.371 62.100 -0.000 0.000 1.094 116 T CB 1.391 70.253 68.868 -0.009 0.000 0.968 116 T HN 0.870 nan 8.240 nan 0.000 0.521 117 T N -1.577 112.994 114.554 0.027 0.000 3.091 117 T HA 0.633 4.983 4.350 0.000 0.000 0.277 117 T C 0.304 175.050 174.700 0.077 0.000 0.996 117 T CA -0.077 62.050 62.100 0.044 0.000 0.897 117 T CB 0.058 68.948 68.868 0.037 0.000 1.109 117 T HN 1.132 nan 8.240 nan 0.000 0.534 118 A N 1.373 124.252 122.820 0.098 0.000 2.602 118 A HA 0.827 5.147 4.320 0.000 0.000 0.290 118 A C -3.207 174.431 177.584 0.090 0.000 1.114 118 A CA -1.878 50.230 52.037 0.119 0.000 0.683 118 A CB 0.522 19.631 19.000 0.181 0.000 1.281 118 A HN 0.095 nan 8.150 nan 0.000 0.416 119 P HA 0.262 nan 4.420 nan 0.000 0.268 119 P C -0.004 177.227 177.300 -0.114 0.000 1.204 119 P CA 0.560 63.685 63.100 0.042 0.000 0.768 119 P CB 0.539 32.301 31.700 0.103 0.000 0.842 120 T N -0.805 113.518 114.554 -0.385 0.000 4.003 120 T HA 0.239 4.589 4.350 0.000 0.000 0.239 120 T C -1.899 172.229 174.700 -0.953 0.000 0.992 120 T CA -1.296 60.079 62.100 -1.209 0.000 1.317 120 T CB 0.294 68.621 68.868 -0.900 0.000 0.940 120 T HN 0.166 nan 8.240 nan 0.000 0.593 121 P HA -0.107 nan 4.420 nan 0.000 0.219 121 P C 1.355 178.634 177.300 -0.034 0.000 1.146 121 P CA 1.010 64.057 63.100 -0.088 0.000 0.808 121 P CB -0.366 31.391 31.700 0.096 0.000 0.779 122 W N 0.074 121.392 121.300 0.030 0.000 2.611 122 W HA 0.055 4.716 4.660 0.000 0.000 0.251 122 W C 1.502 178.040 176.519 0.030 0.000 1.265 122 W CA 0.135 57.493 57.345 0.022 0.000 1.295 122 W CB -1.727 27.729 29.460 -0.006 0.000 1.129 122 W HN -0.200 nan 8.180 nan 0.000 0.630 123 L N 0.888 121.862 121.223 -0.415 0.000 2.492 123 L HA 0.048 4.388 4.340 0.000 0.000 0.223 123 L C 0.392 177.278 176.870 0.026 0.000 1.132 123 L CA 0.181 54.877 54.840 -0.241 0.000 0.850 123 L CB -0.811 40.781 42.059 -0.779 0.000 0.966 123 L HN -0.214 nan 8.230 nan 0.000 0.454 124 D N 1.043 121.495 120.400 0.086 0.000 2.493 124 D HA 0.229 4.869 4.640 0.000 0.000 0.240 124 D C 1.240 177.648 176.300 0.179 0.000 1.142 124 D CA 1.355 55.504 54.000 0.247 0.000 0.872 124 D CB 1.042 41.954 40.800 0.187 0.000 1.173 124 D HN 0.279 nan 8.370 nan 0.000 0.467 125 G N 2.685 111.592 108.800 0.179 0.000 2.175 125 G HA2 -0.356 3.605 3.960 0.000 0.000 0.244 125 G HA3 -0.356 3.605 3.960 0.000 0.000 0.244 125 G C 1.115 176.064 174.900 0.081 0.000 0.982 125 G CA 0.212 45.379 45.100 0.112 0.000 0.641 125 G HN 0.537 nan 8.290 nan 0.000 0.527 126 R N -0.548 120.009 120.500 0.096 0.000 2.419 126 R HA 0.285 4.625 4.340 0.000 0.000 0.235 126 R C 0.183 176.305 176.300 -0.296 0.000 0.899 126 R CA 0.039 56.097 56.100 -0.069 0.000 1.048 126 R CB 0.594 30.852 30.300 -0.069 0.000 1.182 126 R HN 0.525 nan 8.270 nan 0.000 0.544 127 H N -0.464 118.755 119.070 0.248 0.000 2.930 127 H HA 0.225 4.781 4.556 0.001 0.000 0.371 127 H C -0.978 174.479 175.328 0.215 0.000 1.169 127 H CA -0.826 55.392 56.048 0.283 0.000 1.157 127 H CB 2.474 32.544 29.762 0.513 0.000 1.789 127 H HN -0.236 nan 8.280 nan 0.000 0.547 128 V N 3.373 123.438 119.914 0.252 0.000 2.427 128 V HA 0.024 4.144 4.120 0.000 0.000 0.268 128 V C 0.470 176.657 176.094 0.155 0.000 1.046 128 V CA -0.396 62.008 62.300 0.173 0.000 0.970 128 V CB 0.706 32.614 31.823 0.142 0.000 1.001 128 V HN 0.380 nan 8.190 nan 0.000 0.476 129 V N 7.411 127.325 119.914 -0.000 0.000 2.455 129 V HA 0.210 4.330 4.120 0.000 0.000 0.273 129 V C 0.540 176.681 176.094 0.079 0.000 1.045 129 V CA 0.124 62.328 62.300 -0.160 0.000 0.976 129 V CB 0.484 32.128 31.823 -0.298 0.000 0.993 129 V HN 0.924 nan 8.190 nan 0.000 0.475 130 F N 2.061 121.908 119.950 -0.172 0.000 2.798 130 F HA 0.822 5.349 4.527 0.000 0.000 0.328 130 F C 0.568 175.974 175.800 -0.657 0.000 1.098 130 F CA -0.012 57.877 58.000 -0.185 0.000 1.172 130 F CB 0.261 39.160 39.000 -0.169 0.000 1.072 130 F HN 0.561 nan 8.300 nan 0.000 0.555 131 G N 1.032 109.031 108.800 -1.334 0.000 2.489 131 G HA2 0.525 4.485 3.960 0.000 0.000 0.305 131 G HA3 0.525 4.485 3.960 0.000 0.000 0.305 131 G C -2.101 172.201 174.900 -0.996 0.000 1.311 131 G CA -0.852 43.262 45.100 -1.644 0.000 0.813 131 G HN 0.366 nan 8.290 nan 0.000 0.480 132 K N -1.284 118.748 120.400 -0.614 0.000 2.536 132 K HA 0.720 5.041 4.320 0.000 0.000 0.269 132 K C -1.219 175.296 176.600 -0.141 0.000 0.965 132 K CA -0.920 55.293 56.287 -0.123 0.000 0.860 132 K CB 2.271 34.962 32.500 0.319 0.000 1.423 132 K HN 0.365 nan 8.250 nan 0.000 0.438 133 V N 2.707 122.589 119.914 -0.054 0.000 2.479 133 V HA -0.005 4.116 4.120 0.000 0.000 0.281 133 V C 1.156 177.247 176.094 -0.006 0.000 1.031 133 V CA -0.016 62.258 62.300 -0.043 0.000 1.038 133 V CB 0.896 32.710 31.823 -0.014 0.000 0.981 133 V HN 0.745 nan 8.190 nan 0.000 0.478 134 V N 1.395 121.297 119.914 -0.020 0.000 3.523 134 V HA 0.437 4.558 4.120 0.000 0.000 0.255 134 V C 0.552 176.648 176.094 0.003 0.000 1.226 134 V CA 0.488 62.787 62.300 -0.001 0.000 1.092 134 V CB -0.007 31.815 31.823 -0.002 0.000 0.817 134 V HN 0.814 nan 8.190 nan 0.000 0.458 135 E N -0.072 120.129 120.200 0.002 0.000 2.331 135 E HA 0.565 4.915 4.350 0.000 0.000 0.275 135 E C 0.241 176.849 176.600 0.014 0.000 0.895 135 E CA -0.429 55.977 56.400 0.009 0.000 0.753 135 E CB 1.886 31.592 29.700 0.010 0.000 1.216 135 E HN 0.463 nan 8.360 nan 0.000 0.434 136 G N 2.150 110.960 108.800 0.016 0.000 2.198 136 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 136 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 136 G C 0.613 175.523 174.900 0.017 0.000 1.042 136 G CA 0.639 45.751 45.100 0.021 0.000 0.791 136 G HN 0.503 nan 8.290 nan 0.000 0.502 137 M N 1.342 120.950 119.600 0.014 0.000 2.346 137 M HA -0.006 4.475 4.480 0.000 0.000 0.263 137 M C 2.307 178.611 176.300 0.006 0.000 1.064 137 M CA 2.445 57.751 55.300 0.011 0.000 1.083 137 M CB -0.297 32.314 32.600 0.018 0.000 1.399 137 M HN 0.530 nan 8.290 nan 0.000 0.435 138 D N -1.127 119.278 120.400 0.009 0.000 2.144 138 D HA -0.144 4.496 4.640 0.000 0.000 0.199 138 D C 1.679 177.979 176.300 -0.001 0.000 0.984 138 D CA 1.601 55.604 54.000 0.006 0.000 0.834 138 D CB -0.675 40.130 40.800 0.009 0.000 0.955 138 D HN 0.350 nan 8.370 nan 0.000 0.465 139 V N 0.968 120.883 119.914 0.002 0.000 2.379 139 V HA -0.182 3.938 4.120 0.000 0.000 0.245 139 V C 2.985 179.057 176.094 -0.037 0.000 1.044 139 V CA 0.966 63.262 62.300 -0.006 0.000 1.036 139 V CB -0.243 31.590 31.823 0.016 0.000 0.664 139 V HN 0.099 nan 8.190 nan 0.000 0.453 140 V N 0.049 119.939 119.914 -0.040 0.000 2.332 140 V HA -0.243 3.877 4.120 0.000 0.000 0.248 140 V C 2.614 178.669 176.094 -0.065 0.000 1.055 140 V CA 1.771 64.025 62.300 -0.077 0.000 1.038 140 V CB -0.695 31.099 31.823 -0.048 0.000 0.651 140 V HN 0.493 nan 8.190 nan 0.000 0.450 141 K N 0.257 120.638 120.400 -0.031 0.000 2.147 141 K HA -0.153 4.167 4.320 0.000 0.000 0.205 141 K C 2.098 178.685 176.600 -0.022 0.000 1.049 141 K CA 1.219 57.495 56.287 -0.018 0.000 0.936 141 K CB -0.329 32.170 32.500 -0.002 0.000 0.722 141 K HN 0.458 nan 8.250 nan 0.000 0.446 142 K N 0.636 121.021 120.400 -0.024 0.000 2.026 142 K HA -0.078 4.242 4.320 0.000 0.000 0.208 142 K C 2.197 178.776 176.600 -0.035 0.000 1.048 142 K CA 1.081 57.355 56.287 -0.021 0.000 0.929 142 K CB -0.237 32.255 32.500 -0.013 0.000 0.713 142 K HN -0.144 nan 8.250 nan 0.000 0.439 143 V N 1.762 121.636 119.914 -0.067 0.000 2.287 143 V HA -0.274 3.846 4.120 0.000 0.000 0.248 143 V C 2.300 178.349 176.094 -0.074 0.000 1.053 143 V CA 1.980 64.222 62.300 -0.096 0.000 1.027 143 V CB -0.448 31.246 31.823 -0.214 0.000 0.646 143 V HN 0.423 nan 8.190 nan 0.000 0.447 144 E N 0.065 120.224 120.200 -0.069 0.000 2.219 144 E HA -0.275 4.076 4.350 0.000 0.000 0.198 144 E C 1.896 178.488 176.600 -0.013 0.000 0.998 144 E CA 1.308 57.684 56.400 -0.039 0.000 0.818 144 E CB -0.164 29.521 29.700 -0.024 0.000 0.741 144 E HN 0.664 nan 8.360 nan 0.000 0.477 145 N N 0.195 118.888 118.700 -0.012 0.000 2.280 145 N HA -0.035 4.706 4.740 0.000 0.000 0.192 145 N C -0.207 175.303 175.510 0.000 0.000 1.109 145 N CA -0.030 53.020 53.050 -0.000 0.000 0.855 145 N CB 0.436 38.924 38.487 0.002 0.000 0.974 145 N HN -0.011 nan 8.380 nan 0.000 0.482 146 T N 0.977 115.528 114.554 -0.005 0.000 2.919 146 T HA 0.067 4.417 4.350 0.000 0.000 0.302 146 T C 0.052 174.757 174.700 0.008 0.000 1.031 146 T CA 0.074 62.174 62.100 0.001 0.000 1.127 146 T CB 0.646 69.514 68.868 -0.001 0.000 0.952 146 T HN -0.003 nan 8.240 nan 0.000 0.540 147 K N 2.553 122.960 120.400 0.011 0.000 2.326 147 K HA 0.325 4.645 4.320 0.000 0.000 0.275 147 K C 0.434 177.044 176.600 0.016 0.000 1.018 147 K CA -0.057 56.237 56.287 0.013 0.000 0.962 147 K CB 0.633 33.141 32.500 0.013 0.000 0.953 147 K HN 0.772 nan 8.250 nan 0.000 0.475 148 T N -0.989 113.575 114.554 0.018 0.000 2.924 148 T HA 0.707 5.057 4.350 0.000 0.000 0.291 148 T C 0.508 175.220 174.700 0.020 0.000 1.045 148 T CA -0.811 61.302 62.100 0.021 0.000 1.015 148 T CB 1.999 70.880 68.868 0.022 0.000 1.103 148 T HN 0.485 nan 8.240 nan 0.000 0.496 149 G N 0.855 109.669 108.800 0.023 0.000 3.434 149 G HA2 0.542 4.502 3.960 0.000 0.000 0.197 149 G HA3 0.542 4.502 3.960 0.000 0.000 0.197 149 G C -0.729 174.183 174.900 0.021 0.000 1.559 149 G CA -0.841 44.272 45.100 0.020 0.000 0.852 149 G HN 0.641 nan 8.290 nan 0.000 0.682 150 L N 0.735 121.971 121.223 0.022 0.000 2.395 150 L HA 0.373 4.713 4.340 0.000 0.000 0.269 150 L C 0.630 177.517 176.870 0.029 0.000 1.133 150 L CA 0.073 54.926 54.840 0.022 0.000 0.812 150 L CB 0.383 42.453 42.059 0.020 0.000 1.125 150 L HN 0.702 nan 8.230 nan 0.000 0.452 151 N N 1.000 119.717 118.700 0.028 0.000 2.747 151 N HA -0.214 4.526 4.740 0.000 0.000 0.249 151 N C -0.699 174.835 175.510 0.041 0.000 1.107 151 N CA 0.706 53.778 53.050 0.036 0.000 0.707 151 N CB -1.036 37.476 38.487 0.042 0.000 1.054 151 N HN 0.777 nan 8.380 nan 0.000 0.555 152 D N -1.783 118.637 120.400 0.033 0.000 2.882 152 D HA -0.196 4.444 4.640 0.000 0.000 0.229 152 D C -0.418 175.899 176.300 0.029 0.000 1.167 152 D CA 1.248 55.264 54.000 0.028 0.000 0.759 152 D CB -0.782 40.033 40.800 0.025 0.000 1.088 152 D HN 0.593 nan 8.370 nan 0.000 0.425 153 K N 0.802 121.227 120.400 0.041 0.000 2.312 153 K HA 0.314 4.634 4.320 0.000 0.000 0.287 153 K C -2.425 174.201 176.600 0.044 0.000 1.062 153 K CA -1.418 54.901 56.287 0.053 0.000 0.934 153 K CB 0.833 33.370 32.500 0.062 0.000 1.027 153 K HN -0.092 nan 8.250 nan 0.000 0.478 154 P HA -0.051 nan 4.420 nan 0.000 0.265 154 P C -0.188 177.136 177.300 0.040 0.000 1.193 154 P CA 0.168 63.292 63.100 0.041 0.000 0.765 154 P CB 0.620 32.350 31.700 0.050 0.000 0.823 155 K N 1.695 122.113 120.400 0.030 0.000 2.217 155 K HA -0.028 4.292 4.320 0.000 0.000 0.202 155 K C 0.428 177.044 176.600 0.026 0.000 1.051 155 K CA 1.139 57.441 56.287 0.026 0.000 0.952 155 K CB 0.045 32.557 32.500 0.020 0.000 0.736 155 K HN 0.428 nan 8.250 nan 0.000 0.453 156 K N 0.703 121.120 120.400 0.028 0.000 2.221 156 K HA 0.403 4.723 4.320 0.000 0.000 0.258 156 K C -0.890 175.735 176.600 0.041 0.000 0.944 156 K CA -0.624 55.680 56.287 0.029 0.000 0.823 156 K CB 2.050 34.565 32.500 0.024 0.000 1.113 156 K HN -0.036 nan 8.250 nan 0.000 0.431 157 A N 2.064 124.910 122.820 0.043 0.000 2.462 157 A HA 0.218 4.538 4.320 0.000 0.000 0.243 157 A C -0.082 177.548 177.584 0.076 0.000 1.076 157 A CA -0.262 51.813 52.037 0.062 0.000 0.773 157 A CB 0.239 19.268 19.000 0.048 0.000 1.010 157 A HN 0.428 nan 8.150 nan 0.000 0.493 158 V N 3.635 123.618 119.914 0.115 0.000 2.334 158 V HA 0.380 4.500 4.120 0.000 0.000 0.281 158 V C 0.220 176.442 176.094 0.212 0.000 1.016 158 V CA -0.355 62.028 62.300 0.140 0.000 0.832 158 V CB 0.881 32.796 31.823 0.153 0.000 0.999 158 V HN 0.935 nan 8.190 nan 0.000 0.439 159 K N 4.538 125.037 120.400 0.166 0.000 2.259 159 K HA 0.629 4.950 4.320 0.000 0.000 0.252 159 K C -0.634 176.058 176.600 0.154 0.000 0.936 159 K CA -0.804 55.574 56.287 0.153 0.000 0.810 159 K CB 1.681 34.240 32.500 0.098 0.000 1.143 159 K HN 0.596 nan 8.250 nan 0.000 0.427 160 I N 4.651 125.284 120.570 0.105 0.000 2.293 160 I HA -0.020 4.150 4.170 0.000 0.000 0.299 160 I C 1.042 177.202 176.117 0.071 0.000 1.153 160 I CA -0.222 61.102 61.300 0.040 0.000 1.302 160 I CB 0.098 37.984 38.000 -0.191 0.000 1.460 160 I HN 0.741 nan 8.210 nan 0.000 0.552 161 N N 4.405 123.166 118.700 0.102 0.000 2.104 161 N HA -0.169 4.571 4.740 0.000 0.000 0.190 161 N C -0.152 175.420 175.510 0.103 0.000 1.024 161 N CA 1.615 54.722 53.050 0.095 0.000 0.853 161 N CB 0.252 38.797 38.487 0.096 0.000 1.008 161 N HN 0.804 nan 8.380 nan 0.000 0.424 162 D N -2.786 117.699 120.400 0.141 0.000 2.615 162 D HA 0.519 5.160 4.640 0.000 0.000 0.267 162 D C -1.215 175.193 176.300 0.180 0.000 1.236 162 D CA -0.903 53.187 54.000 0.150 0.000 0.839 162 D CB 1.384 42.296 40.800 0.186 0.000 1.380 162 D HN 0.244 nan 8.370 nan 0.000 0.433 163 C N -1.675 117.662 119.300 0.061 0.000 3.306 163 C HA 1.064 5.525 4.460 0.000 0.000 0.335 163 C C -0.086 174.545 174.990 -0.598 0.000 1.382 163 C CA 0.006 58.874 59.018 -0.250 0.000 1.254 163 C CB 0.935 28.737 27.740 0.103 0.000 1.555 163 C HN 1.393 nan 8.230 nan 0.000 0.463 164 G N -0.476 107.676 108.800 -1.080 0.000 2.320 164 G HA2 0.577 4.537 3.960 0.000 0.000 0.296 164 G HA3 0.577 4.537 3.960 0.000 0.000 0.296 164 G C -2.049 172.577 174.900 -0.458 0.000 1.306 164 G CA -0.108 44.613 45.100 -0.632 0.000 0.836 164 G HN 1.480 nan 8.290 nan 0.000 0.517 165 V N 1.080 120.943 119.914 -0.085 0.000 2.472 165 V HA 0.505 4.626 4.120 0.000 0.000 0.290 165 V C 0.876 177.078 176.094 0.180 0.000 1.037 165 V CA -0.576 61.739 62.300 0.025 0.000 0.908 165 V CB 1.142 32.963 31.823 -0.003 0.000 0.985 165 V HN 0.650 nan 8.190 nan 0.000 0.454 166 L N 0.000 121.337 121.223 0.190 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.933 54.840 0.155 0.000 0.813 166 L CB 0.000 42.130 42.059 0.118 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502