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 1zx8_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXRVELLF ESGKCVIDLN EEYEVVKLLK EKIPFESVVN TWGEEIYFST DATA SEQUENCE PVNVQKXENP REVVEIGDVG YWPPGKALCL FFGKTPXSDD KIQPASAVNV DATA SEQUENCE IGKIVEGLED LKKIKDGEKV AVRFASS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.146 175.328 -0.303 0.000 0.993 -2 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 -2 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 -1 H N 3.671 122.962 119.070 0.368 0.000 2.355 -1 H HA 0.282 4.838 4.556 -0.000 0.000 0.232 -1 H C 0.242 175.721 175.328 0.252 0.000 1.422 -1 H CA -0.100 56.081 56.048 0.223 0.000 1.261 -1 H CB 0.473 30.304 29.762 0.115 0.000 1.595 -1 H HN 0.521 nan 8.280 nan 0.000 0.529 3 V N 2.140 122.118 119.914 0.108 0.000 2.487 3 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 3 V C -0.238 175.859 176.094 0.004 0.000 1.028 3 V CA -0.653 61.679 62.300 0.054 0.000 0.860 3 V CB 1.851 33.695 31.823 0.035 0.000 0.991 3 V HN 0.674 nan 8.190 nan 0.000 0.427 4 E N 4.603 124.774 120.200 -0.050 0.000 2.216 4 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 4 E C -1.404 175.080 176.600 -0.193 0.000 0.997 4 E CA -0.599 55.749 56.400 -0.087 0.000 0.817 4 E CB 1.207 30.861 29.700 -0.077 0.000 1.096 4 E HN 0.600 nan 8.360 nan 0.000 0.393 5 L N 5.556 126.638 121.223 -0.235 0.000 2.298 5 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 5 L C -0.989 175.484 176.870 -0.661 0.000 1.013 5 L CA -0.897 53.639 54.840 -0.507 0.000 0.824 5 L CB 0.843 42.584 42.059 -0.530 0.000 1.221 5 L HN 0.444 nan 8.230 nan 0.000 0.418 6 L N 4.276 125.115 121.223 -0.640 0.000 2.276 6 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 6 L C -0.182 176.367 176.870 -0.535 0.000 1.024 6 L CA 0.195 54.765 54.840 -0.449 0.000 0.826 6 L CB 0.469 42.377 42.059 -0.252 0.000 1.211 6 L HN 0.294 nan 8.230 nan 0.000 0.422 7 F N 0.200 120.074 119.950 -0.127 0.000 2.362 7 F HA 0.365 4.892 4.527 -0.000 0.000 0.340 7 F C 1.623 177.366 175.800 -0.094 0.000 1.088 7 F CA -0.561 57.364 58.000 -0.125 0.000 1.096 7 F CB 0.508 39.441 39.000 -0.111 0.000 1.486 7 F HN 0.436 nan 8.300 nan 0.000 0.500 8 E N -0.418 119.871 120.200 0.149 0.000 2.122 8 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 8 E C 1.477 178.105 176.600 0.047 0.000 0.977 8 E CA 1.175 57.608 56.400 0.056 0.000 0.820 8 E CB -0.055 29.660 29.700 0.027 0.000 0.770 8 E HN 0.367 nan 8.360 nan 0.000 0.462 9 S N -0.356 115.375 115.700 0.052 0.000 2.556 9 S HA 0.293 4.763 4.470 -0.000 0.000 0.216 9 S C 0.339 174.946 174.600 0.012 0.000 0.970 9 S CA 0.231 58.434 58.200 0.005 0.000 0.912 9 S CB 1.151 64.326 63.200 -0.043 0.000 0.790 9 S HN 0.362 nan 8.310 nan 0.000 0.504 10 G N 1.287 110.137 108.800 0.082 0.000 2.323 10 G HA2 0.470 4.429 3.960 -0.000 0.000 0.291 10 G HA3 0.470 4.429 3.960 -0.000 0.000 0.291 10 G C -2.233 172.803 174.900 0.227 0.000 1.278 10 G CA -0.956 44.199 45.100 0.092 0.000 0.860 10 G HN 0.248 nan 8.290 nan 0.000 0.504 11 K N -2.097 118.415 120.400 0.186 0.000 2.575 11 K HA 0.796 5.116 4.320 -0.000 0.000 0.279 11 K C -0.585 176.102 176.600 0.145 0.000 0.969 11 K CA -0.691 55.691 56.287 0.159 0.000 0.868 11 K CB 1.653 34.163 32.500 0.017 0.000 1.457 11 K HN 1.707 nan 8.250 nan 0.000 0.426 12 C N -1.624 117.742 119.300 0.110 0.000 3.291 12 C HA 0.858 5.318 4.460 -0.000 0.000 0.316 12 C C -1.055 173.963 174.990 0.048 0.000 1.391 12 C CA -0.759 58.318 59.018 0.097 0.000 1.394 12 C CB 1.049 28.885 27.740 0.160 0.000 1.744 12 C HN 0.603 nan 8.230 nan 0.000 0.461 13 V N 2.223 122.172 119.914 0.059 0.000 2.540 13 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 13 V C 0.054 176.197 176.094 0.083 0.000 1.035 13 V CA -0.277 62.055 62.300 0.053 0.000 0.873 13 V CB 1.497 33.347 31.823 0.044 0.000 0.992 13 V HN 0.990 nan 8.190 nan 0.000 0.428 14 I N 0.060 120.684 120.570 0.090 0.000 2.648 14 I HA 0.712 4.882 4.170 -0.000 0.000 0.304 14 I C -0.967 175.219 176.117 0.114 0.000 1.009 14 I CA -0.450 60.919 61.300 0.115 0.000 1.114 14 I CB 2.268 40.349 38.000 0.135 0.000 1.293 14 I HN 0.516 nan 8.210 nan 0.000 0.449 15 D N 6.362 126.842 120.400 0.133 0.000 2.425 15 D HA 0.497 5.137 4.640 -0.000 0.000 0.240 15 D C -1.255 175.134 176.300 0.148 0.000 1.080 15 D CA -0.288 53.802 54.000 0.151 0.000 0.836 15 D CB 1.715 42.624 40.800 0.181 0.000 1.125 15 D HN 0.575 nan 8.370 nan 0.000 0.525 16 L N 3.064 124.346 121.223 0.097 0.000 2.329 16 L HA 0.347 4.687 4.340 -0.000 0.000 0.279 16 L C 0.449 177.246 176.870 -0.122 0.000 1.014 16 L CA -1.061 53.805 54.840 0.043 0.000 0.814 16 L CB 1.779 43.892 42.059 0.090 0.000 1.257 16 L HN 0.272 nan 8.230 nan 0.000 0.424 17 N N 1.891 120.487 118.700 -0.172 0.000 2.401 17 N HA 0.046 4.786 4.740 -0.000 0.000 0.255 17 N C 0.610 176.084 175.510 -0.060 0.000 1.110 17 N CA 0.066 52.907 53.050 -0.348 0.000 0.949 17 N CB 0.915 39.294 38.487 -0.180 0.000 1.110 17 N HN 0.592 nan 8.380 nan 0.000 0.490 18 E N 2.138 122.305 120.200 -0.054 0.000 2.472 18 E HA -0.134 4.215 4.350 -0.000 0.000 0.200 18 E C 0.511 177.080 176.600 -0.053 0.000 1.046 18 E CA 0.619 57.020 56.400 0.001 0.000 0.871 18 E CB 0.259 29.979 29.700 0.034 0.000 0.806 18 E HN 0.714 nan 8.360 nan 0.000 0.533 19 E N 0.084 120.198 120.200 -0.143 0.000 2.268 19 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 19 E C -0.240 176.181 176.600 -0.298 0.000 0.995 19 E CA 0.534 56.784 56.400 -0.250 0.000 0.836 19 E CB 0.029 29.530 29.700 -0.332 0.000 0.763 19 E HN 0.248 nan 8.360 nan 0.000 0.491 20 Y N 0.816 121.103 120.300 -0.021 0.000 2.319 20 Y HA 0.014 4.564 4.550 -0.000 0.000 0.328 20 Y C 1.402 177.274 175.900 -0.046 0.000 1.133 20 Y CA -0.408 57.675 58.100 -0.028 0.000 1.265 20 Y CB 0.818 39.263 38.460 -0.025 0.000 1.218 20 Y HN -0.137 nan 8.280 nan 0.000 0.508 21 E N 1.725 121.988 120.200 0.104 0.000 2.085 21 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 21 E C 1.966 178.549 176.600 -0.028 0.000 0.994 21 E CA 1.417 57.827 56.400 0.016 0.000 0.801 21 E CB -0.262 29.438 29.700 0.001 0.000 0.743 21 E HN 0.582 nan 8.360 nan 0.000 0.453 22 V N -0.626 119.241 119.914 -0.078 0.000 2.490 22 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 22 V C 2.084 178.106 176.094 -0.121 0.000 1.061 22 V CA 1.679 63.840 62.300 -0.232 0.000 1.064 22 V CB -0.080 31.403 31.823 -0.566 0.000 0.670 22 V HN 0.250 nan 8.190 nan 0.000 0.461 23 V N 0.020 119.927 119.914 -0.011 0.000 2.358 23 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 23 V C 2.473 178.599 176.094 0.054 0.000 1.047 23 V CA 2.229 64.557 62.300 0.048 0.000 1.035 23 V CB -0.795 31.087 31.823 0.098 0.000 0.658 23 V HN 0.541 nan 8.190 nan 0.000 0.452 24 K N 0.140 120.560 120.400 0.034 0.000 2.063 24 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 24 K C 2.094 178.713 176.600 0.033 0.000 1.048 24 K CA 1.485 57.790 56.287 0.030 0.000 0.928 24 K CB -0.351 32.152 32.500 0.005 0.000 0.713 24 K HN 0.373 nan 8.250 nan 0.000 0.442 25 L N 0.718 121.943 121.223 0.004 0.000 2.109 25 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 25 L C 2.366 179.246 176.870 0.017 0.000 1.086 25 L CA 0.649 55.487 54.840 -0.004 0.000 0.760 25 L CB -0.363 41.669 42.059 -0.045 0.000 0.910 25 L HN 0.150 nan 8.230 nan 0.000 0.437 26 L N 0.177 121.416 121.223 0.027 0.000 2.042 26 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 26 L C 2.703 179.669 176.870 0.159 0.000 1.076 26 L CA 1.394 56.291 54.840 0.094 0.000 0.749 26 L CB -0.443 41.693 42.059 0.128 0.000 0.893 26 L HN 0.257 nan 8.230 nan 0.000 0.432 27 K N -0.103 120.404 120.400 0.178 0.000 2.113 27 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 27 K C 1.907 178.678 176.600 0.285 0.000 1.047 27 K CA 1.520 57.984 56.287 0.295 0.000 0.928 27 K CB 0.118 32.761 32.500 0.238 0.000 0.716 27 K HN 0.166 nan 8.250 nan 0.000 0.446 28 E N 0.270 120.568 120.200 0.163 0.000 2.285 28 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 28 E C 1.508 178.176 176.600 0.114 0.000 0.997 28 E CA 0.739 57.215 56.400 0.126 0.000 0.845 28 E CB 0.239 29.980 29.700 0.068 0.000 0.782 28 E HN 0.240 nan 8.360 nan 0.000 0.491 29 K N 0.127 120.592 120.400 0.109 0.000 2.323 29 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 29 K C 1.039 177.777 176.600 0.229 0.000 1.043 29 K CA -0.095 56.252 56.287 0.100 0.000 0.997 29 K CB 0.427 32.903 32.500 -0.040 0.000 0.807 29 K HN 0.153 nan 8.250 nan 0.000 0.497 30 I N 4.874 125.560 120.570 0.194 0.000 2.683 30 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 30 I C -1.898 174.207 176.117 -0.020 0.000 1.175 30 I CA -1.443 59.840 61.300 -0.028 0.000 1.429 30 I CB 0.323 37.979 38.000 -0.573 0.000 1.371 30 I HN -0.069 nan 8.210 nan 0.000 0.569 31 P HA 0.304 nan 4.420 nan 0.000 0.285 31 P C -1.113 176.216 177.300 0.049 0.000 1.259 31 P CA -0.101 62.937 63.100 -0.104 0.000 0.794 31 P CB 0.779 32.422 31.700 -0.094 0.000 0.940 32 F N -0.519 119.370 119.950 -0.101 0.000 2.664 32 F HA 0.810 5.337 4.527 -0.000 0.000 0.317 32 F C -0.856 174.890 175.800 -0.090 0.000 1.108 32 F CA -1.402 56.559 58.000 -0.065 0.000 0.957 32 F CB 1.355 40.340 39.000 -0.026 0.000 1.365 32 F HN 0.083 nan 8.300 nan 0.000 0.475 33 E N 0.517 120.772 120.200 0.093 0.000 2.299 33 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 33 E C -1.067 175.601 176.600 0.112 0.000 0.911 33 E CA -0.815 55.552 56.400 -0.055 0.000 0.789 33 E CB 2.137 31.805 29.700 -0.054 0.000 1.246 33 E HN 0.780 nan 8.360 nan 0.000 0.427 34 S N 0.124 115.803 115.700 -0.035 0.000 2.880 34 S HA 0.747 5.217 4.470 -0.000 0.000 0.308 34 S C -1.662 172.917 174.600 -0.036 0.000 1.195 34 S CA -0.601 57.633 58.200 0.056 0.000 0.866 34 S CB 1.032 64.379 63.200 0.245 0.000 1.254 34 S HN 0.180 nan 8.310 nan 0.000 0.571 35 V N 1.704 121.635 119.914 0.029 0.000 2.638 35 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 35 V C -0.490 175.629 176.094 0.042 0.000 1.052 35 V CA -0.726 61.582 62.300 0.013 0.000 0.885 35 V CB 1.630 33.464 31.823 0.018 0.000 0.999 35 V HN 0.686 nan 8.190 nan 0.000 0.424 36 V N 5.119 125.049 119.914 0.028 0.000 2.686 36 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 36 V C 0.125 176.163 176.094 -0.094 0.000 1.055 36 V CA -0.223 62.096 62.300 0.033 0.000 1.050 36 V CB 1.193 33.046 31.823 0.050 0.000 0.984 36 V HN 0.932 nan 8.190 nan 0.000 0.482 37 N N 1.925 120.462 118.700 -0.271 0.000 2.265 37 N HA 0.594 5.334 4.740 -0.000 0.000 0.300 37 N C -0.582 174.770 175.510 -0.263 0.000 1.148 37 N CA -0.515 52.288 53.050 -0.412 0.000 0.772 37 N CB 2.508 40.419 38.487 -0.960 0.000 1.434 37 N HN 0.750 nan 8.380 nan 0.000 0.481 38 T N -2.722 111.832 114.554 -0.000 0.000 2.912 38 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 38 T C -1.283 173.653 174.700 0.394 0.000 1.030 38 T CA -0.684 61.527 62.100 0.186 0.000 1.020 38 T CB 1.787 70.729 68.868 0.124 0.000 1.056 38 T HN 0.593 nan 8.240 nan 0.000 0.480 39 W N 2.290 123.656 121.300 0.110 0.000 2.534 39 W HA 0.527 5.187 4.660 -0.000 0.000 0.292 39 W C 0.587 177.069 176.519 -0.062 0.000 1.027 39 W CA 0.157 57.518 57.345 0.027 0.000 1.304 39 W CB 0.510 29.946 29.460 -0.040 0.000 1.187 39 W HN 1.447 nan 8.180 nan 0.000 0.356 40 G N 3.183 111.839 108.800 -0.240 0.000 2.596 40 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 40 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 40 G C 0.273 175.033 174.900 -0.234 0.000 1.240 40 G CA 0.592 45.526 45.100 -0.276 0.000 0.985 40 G HN 0.528 nan 8.290 nan 0.000 0.555 41 E N 1.821 121.789 120.200 -0.386 0.000 2.368 41 E HA 0.336 4.686 4.350 -0.000 0.000 0.283 41 E C 0.272 176.154 176.600 -1.195 0.000 1.476 41 E CA 0.152 56.023 56.400 -0.881 0.000 1.786 41 E CB 0.250 29.484 29.700 -0.777 0.000 1.518 41 E HN 0.447 nan 8.360 nan 0.000 0.456 42 E N 1.541 121.410 120.200 -0.552 0.000 2.256 42 E HA 0.325 4.675 4.350 -0.000 0.000 0.268 42 E C -1.085 175.547 176.600 0.053 0.000 0.877 42 E CA -0.656 55.554 56.400 -0.316 0.000 0.757 42 E CB 1.356 30.901 29.700 -0.257 0.000 1.183 42 E HN 0.145 nan 8.360 nan 0.000 0.418 43 I N 4.941 125.624 120.570 0.188 0.000 2.359 43 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 43 I C -0.909 175.336 176.117 0.213 0.000 0.987 43 I CA -0.762 60.675 61.300 0.228 0.000 1.225 43 I CB 0.848 38.983 38.000 0.225 0.000 1.366 43 I HN 0.458 nan 8.210 nan 0.000 0.466 44 Y N 5.689 126.021 120.300 0.054 0.000 2.562 44 Y HA 0.812 5.362 4.550 -0.000 0.000 0.345 44 Y C -1.467 174.533 175.900 0.168 0.000 1.045 44 Y CA -1.890 56.193 58.100 -0.030 0.000 1.028 44 Y CB 1.282 39.647 38.460 -0.158 0.000 1.297 44 Y HN 0.411 nan 8.280 nan 0.000 0.463 45 F N 0.020 120.056 119.950 0.143 0.000 2.641 45 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 45 F C -0.670 175.238 175.800 0.180 0.000 1.105 45 F CA -1.248 56.805 58.000 0.089 0.000 0.964 45 F CB 1.248 40.310 39.000 0.105 0.000 1.294 45 F HN 0.683 nan 8.300 nan 0.000 0.442 46 S N 0.880 116.778 115.700 0.330 0.000 2.592 46 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 46 S C -0.234 174.547 174.600 0.302 0.000 1.326 46 S CA 0.273 58.613 58.200 0.233 0.000 1.024 46 S CB 1.196 64.493 63.200 0.162 0.000 0.921 46 S HN 1.246 nan 8.310 nan 0.000 0.527 47 T N -1.694 112.955 114.554 0.159 0.000 2.916 47 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 47 T C -2.678 171.927 174.700 -0.158 0.000 1.055 47 T CA -1.826 60.267 62.100 -0.012 0.000 1.009 47 T CB 1.643 70.559 68.868 0.080 0.000 1.118 47 T HN 0.490 nan 8.240 nan 0.000 0.497 48 P HA 0.298 nan 4.420 nan 0.000 0.253 48 P C -0.640 176.567 177.300 -0.156 0.000 1.508 48 P CA -0.203 62.749 63.100 -0.247 0.000 0.883 48 P CB -0.188 31.320 31.700 -0.321 0.000 1.519 49 V N 1.365 121.224 119.914 -0.091 0.000 2.487 49 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 49 V C -0.206 175.922 176.094 0.057 0.000 1.028 49 V CA -0.622 61.649 62.300 -0.047 0.000 0.860 49 V CB 1.960 33.728 31.823 -0.092 0.000 0.991 49 V HN 0.027 nan 8.190 nan 0.000 0.427 50 N N 4.249 122.969 118.700 0.033 0.000 2.564 50 N HA 0.498 5.238 4.740 -0.000 0.000 0.248 50 N C -1.401 174.137 175.510 0.047 0.000 0.986 50 N CA -0.214 52.887 53.050 0.085 0.000 0.921 50 N CB 1.619 40.122 38.487 0.027 0.000 1.136 50 N HN 0.354 nan 8.380 nan 0.000 0.509 51 V N 4.383 124.350 119.914 0.087 0.000 2.398 51 V HA 0.228 4.348 4.120 -0.000 0.000 0.282 51 V C 0.771 176.933 176.094 0.114 0.000 1.014 51 V CA -0.608 61.699 62.300 0.012 0.000 0.838 51 V CB 1.429 33.170 31.823 -0.138 0.000 1.018 51 V HN 0.577 nan 8.190 nan 0.000 0.432 52 Q N 1.897 121.733 119.800 0.059 0.000 2.172 52 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 52 Q C 1.173 177.196 176.000 0.038 0.000 0.964 52 Q CA 0.976 56.803 55.803 0.041 0.000 0.855 52 Q CB 0.304 29.039 28.738 -0.004 0.000 0.918 52 Q HN 0.688 nan 8.270 nan 0.000 0.444 56 N N 1.228 119.947 118.700 0.033 0.000 2.687 56 N HA 0.204 4.943 4.740 -0.000 0.000 0.275 56 N C -2.964 172.527 175.510 -0.032 0.000 1.789 56 N CA -1.865 51.186 53.050 0.000 0.000 0.806 56 N CB 1.070 39.526 38.487 -0.052 0.000 1.256 56 N HN -0.131 nan 8.380 nan 0.000 0.500 57 P HA 0.289 nan 4.420 nan 0.000 0.276 57 P C -0.774 176.527 177.300 0.001 0.000 1.230 57 P CA -0.145 62.960 63.100 0.009 0.000 0.776 57 P CB 0.938 32.652 31.700 0.022 0.000 0.888 58 R N 2.519 123.014 120.500 -0.008 0.000 2.621 58 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 58 R C 0.502 176.779 176.300 -0.040 0.000 0.998 58 R CA -0.565 55.517 56.100 -0.030 0.000 0.895 58 R CB 1.723 31.988 30.300 -0.059 0.000 1.195 58 R HN 0.510 nan 8.270 nan 0.000 0.450 59 E N 0.435 120.612 120.200 -0.039 0.000 2.498 59 E HA 0.178 4.528 4.350 -0.000 0.000 0.203 59 E C -0.259 176.298 176.600 -0.072 0.000 1.013 59 E CA 0.161 56.539 56.400 -0.037 0.000 0.927 59 E CB 1.139 30.832 29.700 -0.012 0.000 1.012 59 E HN 0.101 nan 8.360 nan 0.000 0.482 60 V N 1.436 121.292 119.914 -0.097 0.000 2.808 60 V HA 0.309 4.429 4.120 -0.000 0.000 0.308 60 V C -0.295 175.698 176.094 -0.169 0.000 1.099 60 V CA -0.955 61.268 62.300 -0.128 0.000 0.920 60 V CB 2.002 33.776 31.823 -0.082 0.000 1.014 60 V HN -0.010 nan 8.190 nan 0.000 0.425 61 V N 0.714 120.476 119.914 -0.253 0.000 3.155 61 V HA 0.817 4.937 4.120 -0.000 0.000 0.313 61 V C -0.725 175.261 176.094 -0.179 0.000 1.162 61 V CA -0.745 61.393 62.300 -0.269 0.000 1.048 61 V CB 2.409 33.907 31.823 -0.541 0.000 1.092 61 V HN 0.750 nan 8.190 nan 0.000 0.447 62 E N 0.685 120.822 120.200 -0.104 0.000 2.232 62 E HA 0.549 4.899 4.350 -0.000 0.000 0.265 62 E C -0.467 176.148 176.600 0.025 0.000 1.001 62 E CA -0.931 55.452 56.400 -0.030 0.000 0.870 62 E CB 2.388 32.090 29.700 0.003 0.000 1.175 62 E HN 0.714 nan 8.360 nan 0.000 0.407 63 I N 1.032 121.633 120.570 0.052 0.000 2.752 63 I HA -0.043 4.126 4.170 -0.000 0.000 0.289 63 I C 1.453 177.651 176.117 0.134 0.000 1.197 63 I CA 1.561 62.925 61.300 0.106 0.000 1.432 63 I CB -0.031 38.023 38.000 0.090 0.000 1.359 63 I HN 0.870 nan 8.210 nan 0.000 0.571 64 G N 3.859 112.774 108.800 0.192 0.000 2.195 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 64 G C 0.049 175.072 174.900 0.205 0.000 0.984 64 G CA -0.313 44.900 45.100 0.189 0.000 0.633 64 G HN 0.591 nan 8.290 nan 0.000 0.525 65 D N 0.327 120.860 120.400 0.223 0.000 2.414 65 D HA 0.455 5.095 4.640 -0.000 0.000 0.242 65 D C 0.517 177.021 176.300 0.340 0.000 1.129 65 D CA 0.174 54.311 54.000 0.228 0.000 0.885 65 D CB 1.676 42.555 40.800 0.133 0.000 1.198 65 D HN 0.181 nan 8.370 nan 0.000 0.437 66 V N 1.740 121.808 119.914 0.257 0.000 2.398 66 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 66 V C 0.824 177.063 176.094 0.241 0.000 1.026 66 V CA -0.648 61.801 62.300 0.248 0.000 0.868 66 V CB 1.608 33.539 31.823 0.179 0.000 0.982 66 V HN 0.574 nan 8.190 nan 0.000 0.443 67 G N 2.745 111.731 108.800 0.310 0.000 2.453 67 G HA2 0.567 4.527 3.960 -0.000 0.000 0.323 67 G HA3 0.567 4.527 3.960 -0.000 0.000 0.323 67 G C -1.865 173.182 174.900 0.244 0.000 1.198 67 G CA -0.571 44.702 45.100 0.288 0.000 0.959 67 G HN 0.581 nan 8.290 nan 0.000 0.482 68 Y N 0.896 121.252 120.300 0.093 0.000 2.331 68 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 68 Y C -1.250 174.753 175.900 0.172 0.000 0.992 68 Y CA -1.605 56.549 58.100 0.090 0.000 1.121 68 Y CB 1.611 40.089 38.460 0.031 0.000 1.184 68 Y HN 0.518 nan 8.280 nan 0.000 0.469 69 W N 11.086 132.046 121.300 -0.567 0.000 2.299 69 W HA 0.457 5.117 4.660 -0.000 0.000 0.319 69 W C -2.290 173.836 176.519 -0.654 0.000 1.008 69 W CA -3.129 53.950 57.345 -0.443 0.000 1.384 69 W CB 1.364 30.646 29.460 -0.298 0.000 1.220 69 W HN 0.484 nan 8.180 nan 0.000 0.402 70 P HA -0.126 nan 4.420 nan 0.000 0.216 70 P C -1.411 175.489 177.300 -0.667 0.000 1.150 70 P CA 1.917 64.688 63.100 -0.548 0.000 0.837 70 P CB -0.429 31.163 31.700 -0.180 0.000 0.786 71 P HA -0.108 nan 4.420 nan 0.000 0.216 71 P C 1.349 178.163 177.300 -0.809 0.000 1.150 71 P CA 2.120 64.626 63.100 -0.991 0.000 0.837 71 P CB -0.675 30.184 31.700 -1.402 0.000 0.786 72 G N -1.744 106.506 108.800 -0.917 0.000 3.277 72 G HA2 0.052 4.012 3.960 -0.000 0.000 0.243 72 G HA3 0.052 4.012 3.960 -0.000 0.000 0.243 72 G C 0.017 174.842 174.900 -0.125 0.000 1.107 72 G CA -0.312 44.644 45.100 -0.239 0.000 0.771 72 G HN 0.030 nan 8.290 nan 0.000 0.544 73 K N -0.604 119.622 120.400 -0.290 0.000 3.071 73 K HA -0.178 4.141 4.320 -0.000 0.000 0.262 73 K C 0.339 176.865 176.600 -0.124 0.000 0.977 73 K CA 0.578 56.738 56.287 -0.211 0.000 0.721 73 K CB -1.693 30.805 32.500 -0.003 0.000 1.293 73 K HN 0.543 nan 8.250 nan 0.000 0.475 74 A N 0.504 123.177 122.820 -0.244 0.000 2.330 74 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 74 A C -0.208 177.318 177.584 -0.098 0.000 1.155 74 A CA -0.787 51.231 52.037 -0.032 0.000 0.803 74 A CB 0.892 20.012 19.000 0.201 0.000 1.208 74 A HN 0.241 nan 8.150 nan 0.000 0.477 75 L N 1.327 122.417 121.223 -0.221 0.000 2.349 75 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 75 L C -0.696 175.981 176.870 -0.323 0.000 1.115 75 L CA -0.284 54.393 54.840 -0.272 0.000 0.820 75 L CB 0.986 42.761 42.059 -0.472 0.000 1.135 75 L HN 0.731 nan 8.230 nan 0.000 0.445 76 C N 4.655 123.870 119.300 -0.141 0.000 2.408 76 C HA 0.560 5.020 4.460 -0.000 0.000 0.321 76 C C -0.106 174.730 174.990 -0.255 0.000 1.245 76 C CA -0.967 57.905 59.018 -0.243 0.000 1.523 76 C CB 0.982 28.524 27.740 -0.331 0.000 2.178 76 C HN 0.557 nan 8.230 nan 0.000 0.488 77 L N 2.922 123.986 121.223 -0.265 0.000 2.319 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 77 L C -1.032 175.742 176.870 -0.160 0.000 1.005 77 L CA -0.174 54.643 54.840 -0.037 0.000 0.828 77 L CB 0.631 42.809 42.059 0.199 0.000 1.227 77 L HN 0.533 nan 8.230 nan 0.000 0.415 78 F N 3.806 123.863 119.950 0.178 0.000 2.361 78 F HA 0.293 4.820 4.527 -0.000 0.000 0.364 78 F C 0.544 176.423 175.800 0.133 0.000 1.120 78 F CA -0.618 57.418 58.000 0.059 0.000 1.102 78 F CB 0.826 39.830 39.000 0.007 0.000 1.183 78 F HN 0.382 nan 8.300 nan 0.000 0.476 79 F N -0.244 119.795 119.950 0.147 0.000 2.729 79 F HA 0.795 5.322 4.527 -0.000 0.000 0.315 79 F C 0.505 176.347 175.800 0.070 0.000 1.102 79 F CA -0.629 57.426 58.000 0.092 0.000 1.204 79 F CB -0.063 38.964 39.000 0.045 0.000 1.052 79 F HN 0.426 nan 8.300 nan 0.000 0.551 80 G N 0.441 109.135 108.800 -0.177 0.000 2.428 80 G HA2 0.307 4.267 3.960 -0.000 0.000 0.305 80 G HA3 0.307 4.267 3.960 -0.000 0.000 0.305 80 G C -1.683 173.127 174.900 -0.149 0.000 1.260 80 G CA -1.252 43.770 45.100 -0.131 0.000 0.853 80 G HN 0.032 nan 8.290 nan 0.000 0.480 81 K N 0.572 120.886 120.400 -0.144 0.000 2.237 81 K HA 0.508 4.828 4.320 -0.000 0.000 0.270 81 K C 0.718 177.185 176.600 -0.221 0.000 1.015 81 K CA -0.005 56.194 56.287 -0.147 0.000 0.949 81 K CB 1.086 33.507 32.500 -0.131 0.000 0.976 81 K HN 0.708 nan 8.250 nan 0.000 0.472 82 T N -0.181 114.231 114.554 -0.237 0.000 2.862 82 T HA 0.393 4.743 4.350 -0.000 0.000 0.276 82 T C -2.197 172.165 174.700 -0.563 0.000 0.974 82 T CA -1.810 60.018 62.100 -0.452 0.000 0.966 82 T CB 0.904 69.514 68.868 -0.431 0.000 1.072 82 T HN 0.217 nan 8.240 nan 0.000 0.538 86 D N 0.691 121.049 120.400 -0.069 0.000 2.389 86 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 86 D C 0.537 176.807 176.300 -0.051 0.000 1.055 86 D CA 0.790 54.754 54.000 -0.061 0.000 0.856 86 D CB -0.044 40.726 40.800 -0.049 0.000 0.957 86 D HN 0.585 nan 8.370 nan 0.000 0.509 87 D N -0.349 120.022 120.400 -0.048 0.000 2.527 87 D HA 0.092 4.731 4.640 -0.000 0.000 0.224 87 D C 0.438 176.713 176.300 -0.042 0.000 1.217 87 D CA -0.207 53.769 54.000 -0.039 0.000 0.819 87 D CB 0.405 41.187 40.800 -0.031 0.000 1.061 87 D HN 0.254 nan 8.370 nan 0.000 0.515 88 K N 0.076 120.444 120.400 -0.054 0.000 2.615 88 K HA 0.337 4.657 4.320 -0.000 0.000 0.291 88 K C -1.586 174.966 176.600 -0.079 0.000 1.017 88 K CA -0.808 55.443 56.287 -0.060 0.000 0.882 88 K CB 0.624 33.091 32.500 -0.056 0.000 1.522 88 K HN -0.055 nan 8.250 nan 0.000 0.412 89 I N 1.985 122.498 120.570 -0.094 0.000 2.291 89 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 89 I C -0.082 175.939 176.117 -0.160 0.000 1.064 89 I CA -0.308 60.918 61.300 -0.123 0.000 1.269 89 I CB 1.021 38.942 38.000 -0.132 0.000 1.418 89 I HN 0.481 nan 8.210 nan 0.000 0.485 90 Q N 9.524 129.253 119.800 -0.118 0.000 2.368 90 Q HA 0.409 4.749 4.340 -0.000 0.000 0.263 90 Q C -2.390 173.592 176.000 -0.030 0.000 1.009 90 Q CA -1.915 53.834 55.803 -0.090 0.000 0.818 90 Q CB 1.819 30.526 28.738 -0.052 0.000 1.239 90 Q HN 0.317 nan 8.270 nan 0.000 0.464 91 P HA -0.001 nan 4.420 nan 0.000 0.271 91 P C -0.156 177.203 177.300 0.098 0.000 1.233 91 P CA 0.188 63.323 63.100 0.059 0.000 0.789 91 P CB 0.898 32.570 31.700 -0.047 0.000 0.951 92 A N 1.719 124.567 122.820 0.047 0.000 1.902 92 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 92 A C 1.199 178.811 177.584 0.046 0.000 1.181 92 A CA 2.097 54.128 52.037 -0.010 0.000 0.623 92 A CB -0.984 17.740 19.000 -0.460 0.000 0.818 92 A HN 0.770 nan 8.150 nan 0.000 0.443 93 S N -3.165 112.594 115.700 0.098 0.000 2.720 93 S HA 0.705 5.174 4.470 -0.000 0.000 0.287 93 S C -0.170 174.537 174.600 0.178 0.000 1.168 93 S CA -0.358 57.945 58.200 0.172 0.000 0.832 93 S CB 0.969 64.311 63.200 0.236 0.000 1.166 93 S HN 1.397 nan 8.310 nan 0.000 0.493 94 A N 0.710 123.609 122.820 0.132 0.000 2.565 94 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 94 A C 0.466 178.154 177.584 0.174 0.000 1.053 94 A CA 0.158 52.255 52.037 0.100 0.000 0.755 94 A CB -1.004 18.031 19.000 0.058 0.000 0.980 94 A HN 1.815 nan 8.150 nan 0.000 0.506 95 V N 0.777 120.770 119.914 0.131 0.000 2.815 95 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 95 V C -0.039 176.111 176.094 0.092 0.000 1.064 95 V CA -1.329 61.075 62.300 0.172 0.000 0.952 95 V CB 1.928 33.878 31.823 0.212 0.000 1.020 95 V HN 0.781 nan 8.190 nan 0.000 0.439 96 N N 2.390 121.155 118.700 0.108 0.000 2.402 96 N HA 0.270 5.010 4.740 -0.000 0.000 0.252 96 N C -0.571 174.910 175.510 -0.049 0.000 1.118 96 N CA -0.099 52.952 53.050 0.002 0.000 0.945 96 N CB 0.874 39.375 38.487 0.023 0.000 1.147 96 N HN 0.677 nan 8.380 nan 0.000 0.495 97 V N 6.429 126.282 119.914 -0.100 0.000 2.415 97 V HA 0.092 4.212 4.120 -0.000 0.000 0.267 97 V C 1.534 177.509 176.094 -0.200 0.000 1.042 97 V CA -0.008 62.252 62.300 -0.068 0.000 1.000 97 V CB -0.110 31.698 31.823 -0.024 0.000 1.015 97 V HN 0.631 nan 8.190 nan 0.000 0.478 98 I N 1.935 122.434 120.570 -0.117 0.000 4.154 98 I HA 0.753 4.923 4.170 -0.000 0.000 0.334 98 I C 0.754 176.918 176.117 0.078 0.000 1.371 98 I CA 0.162 61.380 61.300 -0.137 0.000 1.110 98 I CB 0.570 38.510 38.000 -0.099 0.000 1.085 98 I HN 0.612 nan 8.210 nan 0.000 0.398 99 G N 1.021 109.883 108.800 0.103 0.000 2.348 99 G HA2 0.431 4.391 3.960 -0.000 0.000 0.296 99 G HA3 0.431 4.391 3.960 -0.000 0.000 0.296 99 G C -1.942 173.052 174.900 0.157 0.000 1.258 99 G CA -0.840 44.345 45.100 0.142 0.000 0.868 99 G HN 0.048 nan 8.290 nan 0.000 0.488 100 K N -0.383 120.117 120.400 0.166 0.000 2.498 100 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 100 K C -0.912 175.781 176.600 0.155 0.000 0.933 100 K CA -0.806 55.578 56.287 0.162 0.000 0.806 100 K CB 2.861 35.456 32.500 0.158 0.000 1.301 100 K HN 0.385 nan 8.250 nan 0.000 0.432 101 I N 3.058 123.722 120.570 0.156 0.000 2.505 101 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 101 I C 1.355 177.542 176.117 0.117 0.000 1.104 101 I CA -0.052 61.333 61.300 0.141 0.000 1.387 101 I CB 0.493 38.584 38.000 0.152 0.000 1.404 101 I HN 0.482 nan 8.210 nan 0.000 0.528 102 V N 1.432 121.408 119.914 0.103 0.000 3.621 102 V HA 0.354 4.474 4.120 -0.000 0.000 0.263 102 V C 0.500 176.634 176.094 0.068 0.000 1.272 102 V CA 0.327 62.679 62.300 0.086 0.000 1.080 102 V CB -0.419 31.457 31.823 0.087 0.000 0.816 102 V HN 0.719 nan 8.190 nan 0.000 0.451 103 E N -0.047 120.192 120.200 0.065 0.000 2.331 103 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 103 E C 0.374 177.003 176.600 0.050 0.000 0.895 103 E CA -0.430 55.999 56.400 0.050 0.000 0.753 103 E CB 1.825 31.549 29.700 0.041 0.000 1.216 103 E HN 0.360 nan 8.360 nan 0.000 0.434 104 G N 1.393 110.214 108.800 0.035 0.000 2.136 104 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 104 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 104 G C 0.642 175.544 174.900 0.004 0.000 0.989 104 G CA 0.465 45.579 45.100 0.024 0.000 0.682 104 G HN 0.496 nan 8.290 nan 0.000 0.522 105 L N 0.388 121.620 121.223 0.016 0.000 2.081 105 L HA 0.148 4.488 4.340 -0.000 0.000 0.212 105 L C 2.773 179.603 176.870 -0.066 0.000 1.080 105 L CA 3.702 58.543 54.840 0.001 0.000 0.754 105 L CB -0.602 41.491 42.059 0.056 0.000 0.893 105 L HN 0.698 nan 8.230 nan 0.000 0.433 106 E N -1.179 118.996 120.200 -0.041 0.000 2.208 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 106 E C 1.792 178.328 176.600 -0.107 0.000 0.988 106 E CA 1.254 57.619 56.400 -0.057 0.000 0.828 106 E CB -0.946 28.742 29.700 -0.021 0.000 0.763 106 E HN 0.644 nan 8.360 nan 0.000 0.478 107 D N 0.132 120.468 120.400 -0.106 0.000 2.263 107 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 107 D C 1.881 178.020 176.300 -0.267 0.000 0.971 107 D CA 0.462 54.385 54.000 -0.128 0.000 0.867 107 D CB -0.068 40.696 40.800 -0.060 0.000 0.929 107 D HN 0.451 nan 8.370 nan 0.000 0.492 108 L N 0.258 121.226 121.223 -0.424 0.000 2.083 108 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 108 L C 2.318 178.675 176.870 -0.856 0.000 1.083 108 L CA 0.889 55.255 54.840 -0.790 0.000 0.752 108 L CB -0.370 40.976 42.059 -1.189 0.000 0.899 108 L HN -0.064 nan 8.230 nan 0.000 0.433 109 K N 0.096 120.134 120.400 -0.603 0.000 2.360 109 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 109 K C 1.852 178.371 176.600 -0.135 0.000 1.046 109 K CA 0.880 57.043 56.287 -0.207 0.000 0.945 109 K CB -0.352 32.129 32.500 -0.031 0.000 0.750 109 K HN 0.486 nan 8.250 nan 0.000 0.464 110 K N -0.129 120.159 120.400 -0.186 0.000 2.418 110 K HA 0.127 4.447 4.320 -0.000 0.000 0.195 110 K C 0.431 176.937 176.600 -0.157 0.000 1.035 110 K CA 0.200 56.407 56.287 -0.133 0.000 1.003 110 K CB 0.110 32.541 32.500 -0.116 0.000 0.793 110 K HN 0.152 nan 8.250 nan 0.000 0.494 111 I N 2.788 123.207 120.570 -0.253 0.000 2.471 111 I HA 0.043 4.212 4.170 -0.000 0.000 0.286 111 I C 0.372 176.393 176.117 -0.161 0.000 1.079 111 I CA -0.178 60.945 61.300 -0.295 0.000 1.398 111 I CB 0.393 38.019 38.000 -0.624 0.000 1.403 111 I HN -0.081 nan 8.210 nan 0.000 0.530 112 K N 4.220 124.556 120.400 -0.107 0.000 2.098 112 K HA 0.293 4.613 4.320 -0.000 0.000 0.258 112 K C -0.580 175.992 176.600 -0.046 0.000 0.973 112 K CA -0.896 55.358 56.287 -0.055 0.000 0.898 112 K CB 0.851 33.330 32.500 -0.035 0.000 1.057 112 K HN 0.402 nan 8.250 nan 0.000 0.447 113 D N -0.198 120.188 120.400 -0.024 0.000 2.488 113 D HA 0.195 4.835 4.640 -0.000 0.000 0.238 113 D C 1.105 177.393 176.300 -0.019 0.000 1.138 113 D CA 2.043 56.029 54.000 -0.023 0.000 0.873 113 D CB 0.265 41.062 40.800 -0.006 0.000 1.183 113 D HN 0.712 nan 8.370 nan 0.000 0.458 114 G N 1.783 110.569 108.800 -0.022 0.000 2.176 114 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 114 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 114 G C 0.162 175.059 174.900 -0.005 0.000 0.979 114 G CA -0.225 44.867 45.100 -0.012 0.000 0.641 114 G HN 0.563 nan 8.290 nan 0.000 0.530 115 E N 1.222 121.421 120.200 -0.001 0.000 2.384 115 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 115 E C 0.467 177.082 176.600 0.026 0.000 1.012 115 E CA -0.023 56.387 56.400 0.018 0.000 0.901 115 E CB 0.585 30.306 29.700 0.035 0.000 0.967 115 E HN 0.378 nan 8.360 nan 0.000 0.435 116 K N 1.147 121.549 120.400 0.004 0.000 2.355 116 K HA 0.190 4.510 4.320 -0.000 0.000 0.270 116 K C -0.455 176.107 176.600 -0.064 0.000 1.003 116 K CA -0.200 56.066 56.287 -0.036 0.000 0.957 116 K CB 1.022 33.493 32.500 -0.048 0.000 0.939 116 K HN 0.154 nan 8.250 nan 0.000 0.482 117 V N 1.578 121.371 119.914 -0.202 0.000 2.540 117 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 117 V C -1.207 174.614 176.094 -0.455 0.000 1.035 117 V CA -0.579 61.455 62.300 -0.445 0.000 0.873 117 V CB 1.548 32.912 31.823 -0.765 0.000 0.992 117 V HN 0.866 nan 8.190 nan 0.000 0.428 118 A N 6.297 128.842 122.820 -0.457 0.000 2.260 118 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 118 A C -0.644 176.628 177.584 -0.519 0.000 1.257 118 A CA -0.433 51.360 52.037 -0.407 0.000 0.871 118 A CB 1.052 19.880 19.000 -0.286 0.000 1.166 118 A HN 0.957 nan 8.150 nan 0.000 0.522 119 V N 5.037 124.576 119.914 -0.626 0.000 2.364 119 V HA 0.527 4.647 4.120 -0.000 0.000 0.272 119 V C 0.007 175.769 176.094 -0.554 0.000 1.036 119 V CA -0.447 61.441 62.300 -0.686 0.000 0.880 119 V CB 0.560 31.675 31.823 -1.179 0.000 0.991 119 V HN 0.917 nan 8.190 nan 0.000 0.460 120 R N 2.871 123.119 120.500 -0.420 0.000 2.774 120 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 120 R C -1.125 174.978 176.300 -0.329 0.000 1.000 120 R CA -0.900 54.981 56.100 -0.365 0.000 0.906 120 R CB 1.704 31.876 30.300 -0.215 0.000 1.227 120 R HN 0.447 nan 8.270 nan 0.000 0.468 121 F N 0.972 120.894 119.950 -0.047 0.000 2.484 121 F HA 0.319 4.846 4.527 -0.000 0.000 0.360 121 F C 1.363 177.145 175.800 -0.030 0.000 1.101 121 F CA -0.273 57.712 58.000 -0.024 0.000 1.251 121 F CB 0.364 39.359 39.000 -0.008 0.000 1.132 121 F HN 0.512 nan 8.300 nan 0.000 0.570 122 A N 2.014 124.932 122.820 0.164 0.000 2.498 122 A HA 0.254 4.574 4.320 -0.000 0.000 0.239 122 A C 0.969 178.597 177.584 0.074 0.000 1.068 122 A CA -0.138 51.946 52.037 0.079 0.000 0.766 122 A CB 0.049 19.086 19.000 0.063 0.000 1.003 122 A HN 0.797 nan 8.150 nan 0.000 0.497 123 S N -0.038 115.686 115.700 0.041 0.000 2.575 123 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 123 S C 0.736 175.349 174.600 0.022 0.000 0.966 123 S CA 0.485 58.704 58.200 0.032 0.000 0.911 123 S CB -0.407 62.804 63.200 0.018 0.000 0.780 123 S HN 1.159 nan 8.310 nan 0.000 0.514 124 S N 0.000 115.713 115.700 0.022 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.210 58.200 0.016 0.000 1.107 124 S CB 0.000 63.208 63.200 0.013 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517