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 2f16_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.036 0.000 0.612 2 S N 3.656 119.380 115.700 0.040 0.000 2.707 2 S HA 0.771 5.241 4.470 0.000 0.000 0.312 2 S C -0.376 174.234 174.600 0.017 0.000 1.116 2 S CA -0.824 57.397 58.200 0.035 0.000 1.078 2 S CB 0.548 63.773 63.200 0.042 0.000 0.997 2 S HN 0.673 nan 8.310 nan 0.000 0.477 3 I N 0.860 121.438 120.570 0.013 0.000 2.769 3 I HA 0.778 4.948 4.170 0.000 0.000 0.298 3 I C -0.867 175.250 176.117 0.000 0.000 1.128 3 I CA -1.375 59.931 61.300 0.010 0.000 1.031 3 I CB 1.710 39.722 38.000 0.020 0.000 1.235 3 I HN 0.813 nan 8.210 nan 0.000 0.423 4 M N 3.088 122.693 119.600 0.008 0.000 2.643 4 M HA 0.914 5.394 4.480 0.000 0.000 0.276 4 M C -2.018 174.313 176.300 0.051 0.000 1.200 4 M CA -0.623 54.688 55.300 0.019 0.000 0.863 4 M CB 2.532 35.135 32.600 0.004 0.000 1.711 4 M HN 0.866 nan 8.290 nan 0.000 0.492 5 A N 1.688 124.558 122.820 0.083 0.000 2.398 5 A HA 0.842 5.162 4.320 0.000 0.000 0.301 5 A C -1.420 176.273 177.584 0.182 0.000 1.041 5 A CA -0.727 51.378 52.037 0.113 0.000 0.711 5 A CB 1.953 21.007 19.000 0.089 0.000 1.240 5 A HN 0.793 nan 8.150 nan 0.000 0.420 6 V N 1.839 121.895 119.914 0.237 0.000 2.577 6 V HA 0.620 4.740 4.120 0.000 0.000 0.303 6 V C 0.349 176.665 176.094 0.369 0.000 1.042 6 V CA -0.336 62.167 62.300 0.338 0.000 0.872 6 V CB 1.810 33.900 31.823 0.446 0.000 0.998 6 V HN 1.086 nan 8.190 nan 0.000 0.423 7 T N 2.420 117.179 114.554 0.342 0.000 2.856 7 T HA 0.786 5.136 4.350 0.000 0.000 0.292 7 T C -0.592 174.342 174.700 0.391 0.000 0.980 7 T CA -0.306 61.969 62.100 0.292 0.000 1.091 7 T CB 0.903 69.871 68.868 0.166 0.000 0.936 7 T HN 0.711 nan 8.240 nan 0.000 0.503 8 F N -0.320 119.706 119.950 0.127 0.000 2.790 8 F HA 0.631 5.158 4.527 0.000 0.000 0.337 8 F C 0.091 175.924 175.800 0.055 0.000 1.163 8 F CA -1.965 56.078 58.000 0.071 0.000 0.997 8 F CB 1.321 40.350 39.000 0.048 0.000 1.437 8 F HN 0.621 nan 8.300 nan 0.000 0.512 9 K N 2.381 122.841 120.400 0.099 0.000 2.272 9 K HA -0.143 4.177 4.320 0.000 0.000 0.259 9 K C 0.817 177.271 176.600 -0.244 0.000 1.280 9 K CA 0.078 56.348 56.287 -0.028 0.000 1.275 9 K CB 0.208 32.774 32.500 0.110 0.000 0.800 9 K HN 0.687 nan 8.250 nan 0.000 0.484 10 K N 3.702 124.035 120.400 -0.111 0.000 3.032 10 K HA -0.152 4.168 4.320 0.000 0.000 0.233 10 K C 0.270 176.820 176.600 -0.082 0.000 0.779 10 K CA 1.068 57.315 56.287 -0.067 0.000 0.962 10 K CB -0.679 31.797 32.500 -0.039 0.000 0.823 10 K HN 0.790 nan 8.250 nan 0.000 0.444 11 G N -1.167 107.018 108.800 -1.026 0.000 2.844 11 G HA2 0.386 4.346 3.960 0.000 0.000 0.204 11 G HA3 0.386 4.346 3.960 0.000 0.000 0.204 11 G C -0.778 173.927 174.900 -0.324 0.000 1.815 11 G CA 0.167 45.032 45.100 -0.392 0.000 0.739 11 G HN 0.200 nan 8.290 nan 0.000 0.807 12 V N 0.001 119.910 119.914 -0.007 0.000 3.108 12 V HA 0.564 4.684 4.120 0.000 0.000 0.287 12 V C -1.821 174.479 176.094 0.345 0.000 1.436 12 V CA -0.755 61.711 62.300 0.277 0.000 1.001 12 V CB 1.954 33.887 31.823 0.183 0.000 1.141 12 V HN 0.503 nan 8.190 nan 0.000 0.443 13 I N 5.714 126.479 120.570 0.324 0.000 2.569 13 I HA 0.568 4.738 4.170 0.000 0.000 0.296 13 I C -1.249 174.930 176.117 0.104 0.000 1.028 13 I CA -0.869 60.527 61.300 0.159 0.000 1.082 13 I CB 1.972 40.025 38.000 0.089 0.000 1.264 13 I HN 0.365 nan 8.210 nan 0.000 0.429 14 L N 4.468 125.712 121.223 0.036 0.000 2.329 14 L HA 0.836 5.176 4.340 0.000 0.000 0.279 14 L C 0.310 177.189 176.870 0.015 0.000 1.014 14 L CA -0.034 54.830 54.840 0.040 0.000 0.814 14 L CB 1.777 43.864 42.059 0.047 0.000 1.257 14 L HN 0.698 nan 8.230 nan 0.000 0.424 15 G N 0.943 109.756 108.800 0.022 0.000 2.612 15 G HA2 0.907 4.867 3.960 0.000 0.000 0.298 15 G HA3 0.907 4.867 3.960 0.000 0.000 0.298 15 G C -1.814 173.092 174.900 0.010 0.000 1.336 15 G CA -0.242 44.860 45.100 0.003 0.000 0.953 15 G HN 0.850 nan 8.290 nan 0.000 0.482 16 A N 0.959 123.783 122.820 0.007 0.000 2.601 16 A HA 0.698 5.018 4.320 0.000 0.000 0.291 16 A C -1.255 176.331 177.584 0.003 0.000 1.075 16 A CA -0.683 51.362 52.037 0.013 0.000 0.671 16 A CB 1.444 20.464 19.000 0.034 0.000 1.277 16 A HN 0.918 nan 8.150 nan 0.000 0.417 17 D N 0.561 120.963 120.400 0.004 0.000 2.255 17 D HA 0.608 5.248 4.640 0.000 0.000 0.249 17 D C 0.868 177.170 176.300 0.003 0.000 1.078 17 D CA 0.252 54.250 54.000 -0.004 0.000 0.896 17 D CB 1.586 42.385 40.800 -0.003 0.000 1.194 17 D HN 0.884 nan 8.370 nan 0.000 0.429 18 L N -0.223 120.918 121.223 -0.136 0.000 2.047 18 L HA -0.162 4.178 4.340 0.000 0.000 0.499 18 L C 0.456 177.288 176.870 -0.064 0.000 0.951 18 L CA 0.523 55.269 54.840 -0.158 0.000 3.296 18 L CB -1.087 40.706 42.059 -0.444 0.000 0.773 18 L HN 0.867 nan 8.230 nan 0.000 0.799 19 R N 0.713 121.207 120.500 -0.011 0.000 8.489 19 R HA 0.131 4.471 4.340 0.000 0.000 0.247 19 R C -1.325 174.968 176.300 -0.012 0.000 0.818 19 R CA 0.613 56.699 56.100 -0.022 0.000 2.069 19 R CB -0.371 29.912 30.300 -0.029 0.000 1.126 19 R HN 0.417 nan 8.270 nan 0.000 1.010 20 T N 1.187 115.728 114.554 -0.022 0.000 2.807 20 T HA 0.721 5.071 4.350 0.000 0.000 0.279 20 T C -0.034 174.653 174.700 -0.022 0.000 0.993 20 T CA -0.131 61.965 62.100 -0.006 0.000 0.970 20 T CB 1.873 70.745 68.868 0.005 0.000 0.950 20 T HN 0.645 nan 8.240 nan 0.000 0.441 21 T N -0.581 113.973 114.554 -0.000 0.000 2.930 21 T HA 0.685 5.035 4.350 0.000 0.000 0.290 21 T C -0.428 174.300 174.700 0.047 0.000 1.052 21 T CA -0.893 61.210 62.100 0.006 0.000 1.017 21 T CB 1.819 70.692 68.868 0.009 0.000 1.137 21 T HN 0.535 nan 8.240 nan 0.000 0.511 22 T N 1.742 116.348 114.554 0.086 0.000 3.150 22 T HA 0.628 4.978 4.350 0.000 0.000 0.383 22 T C 0.897 175.662 174.700 0.109 0.000 1.313 22 T CA 0.270 62.434 62.100 0.106 0.000 1.235 22 T CB 0.044 69.005 68.868 0.155 0.000 1.088 22 T HN 1.370 nan 8.240 nan 0.000 0.556 23 G N 2.976 111.821 108.800 0.076 0.000 2.536 23 G HA2 -0.166 3.794 3.960 0.000 0.000 0.277 23 G HA3 -0.166 3.794 3.960 0.000 0.000 0.277 23 G C 0.914 175.860 174.900 0.076 0.000 1.155 23 G CA 0.145 45.288 45.100 0.071 0.000 0.960 23 G HN 1.057 nan 8.290 nan 0.000 0.544 24 A N -0.805 122.070 122.820 0.091 0.000 2.387 24 A HA 0.612 4.932 4.320 0.000 0.000 0.234 24 A C 0.434 178.088 177.584 0.118 0.000 1.253 24 A CA 0.979 53.066 52.037 0.083 0.000 0.894 24 A CB 0.014 19.056 19.000 0.070 0.000 0.963 24 A HN 1.467 nan 8.150 nan 0.000 0.508 25 Y N 0.968 121.275 120.300 0.013 0.000 2.320 25 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 25 Y C -0.175 175.732 175.900 0.011 0.000 1.055 25 Y CA -1.757 56.349 58.100 0.010 0.000 1.143 25 Y CB 0.622 39.088 38.460 0.009 0.000 1.193 25 Y HN 0.094 nan 8.280 nan 0.000 0.477 26 I N 7.651 127.799 120.570 -0.703 0.000 2.278 26 I HA 0.124 4.294 4.170 0.000 0.000 0.296 26 I C 1.252 176.921 176.117 -0.745 0.000 1.121 26 I CA 0.177 61.162 61.300 -0.526 0.000 1.267 26 I CB -0.188 37.605 38.000 -0.344 0.000 1.447 26 I HN 0.939 nan 8.210 nan 0.000 0.509 27 A N 6.061 128.670 122.820 -0.351 0.000 1.902 27 A HA -0.121 4.199 4.320 0.000 0.000 0.217 27 A C 1.090 178.623 177.584 -0.086 0.000 1.181 27 A CA 1.405 53.379 52.037 -0.105 0.000 0.623 27 A CB -0.118 18.913 19.000 0.051 0.000 0.818 27 A HN 0.674 nan 8.150 nan 0.000 0.443 28 N N -1.447 117.198 118.700 -0.091 0.000 2.371 28 N HA 0.258 4.998 4.740 0.000 0.000 0.291 28 N C 0.216 175.684 175.510 -0.069 0.000 1.053 28 N CA -0.432 52.584 53.050 -0.055 0.000 0.870 28 N CB 1.456 39.934 38.487 -0.015 0.000 1.503 28 N HN 0.366 nan 8.380 nan 0.000 0.485 29 R N 1.288 121.750 120.500 -0.065 0.000 2.334 29 R HA 0.195 4.535 4.340 0.000 0.000 0.212 29 R C 0.344 176.624 176.300 -0.034 0.000 0.897 29 R CA 0.309 56.373 56.100 -0.060 0.000 1.056 29 R CB -0.073 30.185 30.300 -0.070 0.000 1.046 29 R HN 0.191 nan 8.270 nan 0.000 0.513 30 V N -1.372 118.530 119.914 -0.020 0.000 2.854 30 V HA 0.326 4.446 4.120 0.000 0.000 0.366 30 V C -0.219 175.878 176.094 0.005 0.000 1.322 30 V CA -0.733 61.562 62.300 -0.007 0.000 1.243 30 V CB 0.255 32.076 31.823 -0.004 0.000 1.337 30 V HN 0.026 nan 8.190 nan 0.000 0.585 31 T N 2.072 116.630 114.554 0.005 0.000 2.932 31 T HA 0.188 4.538 4.350 0.000 0.000 0.312 31 T C -0.176 174.543 174.700 0.032 0.000 1.071 31 T CA 0.855 62.967 62.100 0.019 0.000 1.128 31 T CB 0.937 69.815 68.868 0.017 0.000 0.984 31 T HN 0.675 nan 8.240 nan 0.000 0.549 32 D N 1.287 121.715 120.400 0.047 0.000 2.472 32 D HA 0.233 4.873 4.640 0.000 0.000 0.234 32 D C 0.546 176.896 176.300 0.082 0.000 1.088 32 D CA -0.603 53.440 54.000 0.070 0.000 0.882 32 D CB 0.623 41.474 40.800 0.085 0.000 1.037 32 D HN 0.369 nan 8.370 nan 0.000 0.520 33 K N 2.340 122.788 120.400 0.080 0.000 2.444 33 K HA 0.186 4.506 4.320 0.000 0.000 0.193 33 K C 0.321 176.994 176.600 0.121 0.000 1.024 33 K CA 0.161 56.498 56.287 0.084 0.000 1.077 33 K CB 0.494 33.031 32.500 0.062 0.000 0.833 33 K HN 0.356 nan 8.250 nan 0.000 0.517 34 L N 2.046 123.368 121.223 0.166 0.000 2.270 34 L HA 0.194 4.534 4.340 0.000 0.000 0.286 34 L C -0.317 176.773 176.870 0.367 0.000 1.059 34 L CA -0.302 54.701 54.840 0.271 0.000 0.839 34 L CB 1.018 43.230 42.059 0.255 0.000 1.221 34 L HN -0.089 nan 8.230 nan 0.000 0.431 35 T N 2.928 117.643 114.554 0.268 0.000 2.824 35 T HA 0.320 4.670 4.350 0.000 0.000 0.280 35 T C 0.011 174.607 174.700 -0.173 0.000 0.995 35 T CA -0.561 61.582 62.100 0.071 0.000 1.009 35 T CB 1.796 70.704 68.868 0.066 0.000 0.955 35 T HN 0.406 nan 8.240 nan 0.000 0.452 36 R N 2.736 122.799 120.500 -0.729 0.000 2.234 36 R HA 0.339 4.679 4.340 0.000 0.000 0.324 36 R C 0.811 176.816 176.300 -0.492 0.000 1.054 36 R CA -0.146 55.198 56.100 -1.259 0.000 0.912 36 R CB 0.510 29.796 30.300 -1.689 0.000 1.030 36 R HN 0.587 nan 8.270 nan 0.000 0.455 37 V N 0.665 120.422 119.914 -0.261 0.000 3.578 37 V HA 0.326 4.446 4.120 0.000 0.000 0.290 37 V C -0.301 175.826 176.094 0.054 0.000 1.376 37 V CA 0.140 62.417 62.300 -0.038 0.000 1.083 37 V CB -0.391 31.496 31.823 0.107 0.000 0.911 37 V HN 0.844 nan 8.190 nan 0.000 0.433 38 H N -1.185 117.800 119.070 -0.143 0.000 3.005 38 H HA 0.273 4.829 4.556 0.000 0.000 0.311 38 H C 0.240 175.579 175.328 0.017 0.000 1.366 38 H CA -0.085 55.939 56.048 -0.040 0.000 1.210 38 H CB 1.134 30.911 29.762 0.026 0.000 1.894 38 H HN -0.054 nan 8.280 nan 0.000 0.520 39 D N 1.641 121.791 120.400 -0.415 0.000 2.192 39 D HA -0.194 4.446 4.640 0.000 0.000 0.189 39 D C 0.227 176.675 176.300 0.247 0.000 1.007 39 D CA 1.763 55.705 54.000 -0.096 0.000 0.859 39 D CB 0.219 40.896 40.800 -0.206 0.000 0.936 39 D HN 0.361 nan 8.370 nan 0.000 0.447 40 K N -0.399 120.175 120.400 0.289 0.000 2.758 40 K HA 0.230 4.550 4.320 0.000 0.000 0.208 40 K C -0.610 176.260 176.600 0.449 0.000 1.091 40 K CA -0.185 56.345 56.287 0.404 0.000 1.059 40 K CB 1.340 34.045 32.500 0.342 0.000 0.801 40 K HN -0.006 nan 8.250 nan 0.000 0.470 41 I N 0.987 121.853 120.570 0.493 0.000 2.503 41 I HA 0.292 4.462 4.170 0.000 0.000 0.282 41 I C -0.918 175.451 176.117 0.421 0.000 1.059 41 I CA -0.680 60.867 61.300 0.411 0.000 1.081 41 I CB 0.545 38.713 38.000 0.280 0.000 1.210 41 I HN 0.068 nan 8.210 nan 0.000 0.450 42 W N 5.750 127.140 121.300 0.150 0.000 2.804 42 W HA 0.733 5.393 4.660 0.000 0.000 0.352 42 W C 0.126 176.704 176.519 0.098 0.000 1.153 42 W CA -0.420 57.003 57.345 0.131 0.000 1.119 42 W CB 1.347 30.870 29.460 0.105 0.000 1.448 42 W HN 0.642 nan 8.180 nan 0.000 0.600 43 C N -0.855 118.629 119.300 0.307 0.000 3.171 43 C HA 0.868 5.328 4.460 0.000 0.000 0.308 43 C C -0.847 174.216 174.990 0.122 0.000 1.334 43 C CA -1.083 58.001 59.018 0.110 0.000 1.473 43 C CB 0.979 28.682 27.740 -0.061 0.000 1.866 43 C HN 0.629 nan 8.230 nan 0.000 0.465 44 C N 1.934 121.255 119.300 0.036 0.000 2.345 44 C HA 0.735 5.195 4.460 0.000 0.000 0.323 44 C C 0.223 175.225 174.990 0.020 0.000 1.276 44 C CA -0.315 58.733 59.018 0.050 0.000 1.543 44 C CB 0.237 27.999 27.740 0.038 0.000 2.211 44 C HN 0.942 nan 8.230 nan 0.000 0.493 45 R N 2.122 122.651 120.500 0.048 0.000 2.346 45 R HA 0.676 5.016 4.340 0.000 0.000 0.311 45 R C -0.280 176.045 176.300 0.042 0.000 0.983 45 R CA 0.058 56.187 56.100 0.048 0.000 0.880 45 R CB 1.672 32.015 30.300 0.072 0.000 1.100 45 R HN 0.887 nan 8.270 nan 0.000 0.453 46 S N 0.785 116.507 115.700 0.038 0.000 2.546 46 S HA 0.863 5.333 4.470 0.000 0.000 0.274 46 S C 0.146 174.769 174.600 0.039 0.000 1.121 46 S CA -0.060 58.161 58.200 0.036 0.000 0.887 46 S CB 2.380 65.598 63.200 0.029 0.000 1.094 46 S HN 0.938 nan 8.310 nan 0.000 0.474 47 G N 1.611 110.433 108.800 0.038 0.000 2.501 47 G HA2 0.001 3.961 3.960 0.000 0.000 0.213 47 G HA3 0.001 3.961 3.960 0.000 0.000 0.213 47 G C -0.018 174.906 174.900 0.039 0.000 1.158 47 G CA -0.161 44.962 45.100 0.038 0.000 1.079 47 G HN 2.035 nan 8.290 nan 0.000 0.586 48 S N 1.402 117.126 115.700 0.041 0.000 2.488 48 S HA 0.551 5.022 4.470 0.000 0.000 0.278 48 S C 1.702 176.329 174.600 0.044 0.000 1.259 48 S CA 0.669 58.893 58.200 0.040 0.000 1.061 48 S CB 0.898 64.121 63.200 0.038 0.000 0.910 48 S HN 2.087 nan 8.310 nan 0.000 0.491 49 A N 5.847 128.692 122.820 0.041 0.000 1.883 49 A HA 0.069 4.389 4.320 0.000 0.000 0.217 49 A C 2.416 180.026 177.584 0.043 0.000 1.186 49 A CA 1.879 53.942 52.037 0.043 0.000 0.624 49 A CB -1.452 17.571 19.000 0.038 0.000 0.822 49 A HN 1.255 nan 8.150 nan 0.000 0.444 50 A N -0.066 122.777 122.820 0.038 0.000 1.877 50 A HA -0.183 4.137 4.320 0.000 0.000 0.216 50 A C 1.821 179.428 177.584 0.038 0.000 1.186 50 A CA 1.981 54.038 52.037 0.034 0.000 0.620 50 A CB -0.704 18.312 19.000 0.027 0.000 0.822 50 A HN 0.452 nan 8.150 nan 0.000 0.443 51 D N -0.349 120.076 120.400 0.042 0.000 2.092 51 D HA -0.147 4.493 4.640 0.000 0.000 0.193 51 D C 2.411 178.751 176.300 0.068 0.000 0.994 51 D CA 2.472 56.501 54.000 0.049 0.000 0.828 51 D CB -0.775 40.054 40.800 0.048 0.000 0.963 51 D HN 0.614 nan 8.370 nan 0.000 0.450 52 T N -1.494 113.107 114.554 0.078 0.000 2.788 52 T HA -0.168 4.182 4.350 0.000 0.000 0.268 52 T C 1.941 176.706 174.700 0.109 0.000 1.044 52 T CA 1.183 63.348 62.100 0.109 0.000 1.139 52 T CB -0.338 68.590 68.868 0.099 0.000 0.867 52 T HN 0.145 nan 8.240 nan 0.000 0.454 53 Q N 0.877 120.722 119.800 0.076 0.000 2.050 53 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 53 Q C 2.865 178.895 176.000 0.050 0.000 0.980 53 Q CA 1.570 57.410 55.803 0.062 0.000 0.840 53 Q CB -0.503 28.262 28.738 0.044 0.000 0.898 53 Q HN 0.738 nan 8.270 nan 0.000 0.424 54 A N 0.778 123.623 122.820 0.041 0.000 1.902 54 A HA -0.196 4.124 4.320 0.000 0.000 0.217 54 A C 2.010 179.609 177.584 0.025 0.000 1.181 54 A CA 1.277 53.329 52.037 0.025 0.000 0.623 54 A CB -0.692 18.320 19.000 0.020 0.000 0.818 54 A HN 0.327 nan 8.150 nan 0.000 0.443 55 I N -0.277 120.323 120.570 0.049 0.000 2.179 55 I HA -0.291 3.879 4.170 0.000 0.000 0.242 55 I C 3.013 179.112 176.117 -0.030 0.000 1.088 55 I CA 1.100 62.421 61.300 0.035 0.000 1.357 55 I CB -0.426 37.654 38.000 0.132 0.000 1.051 55 I HN 0.360 nan 8.210 nan 0.000 0.409 56 A N 0.754 123.618 122.820 0.074 0.000 1.865 56 A HA -0.278 4.042 4.320 0.000 0.000 0.217 56 A C 1.948 179.525 177.584 -0.011 0.000 1.191 56 A CA 2.367 54.446 52.037 0.070 0.000 0.623 56 A CB -0.799 18.294 19.000 0.155 0.000 0.826 56 A HN 0.368 nan 8.150 nan 0.000 0.444 57 D N 0.024 120.430 120.400 0.011 0.000 2.133 57 D HA -0.155 4.485 4.640 0.000 0.000 0.195 57 D C 1.787 178.102 176.300 0.025 0.000 0.997 57 D CA 1.403 55.410 54.000 0.011 0.000 0.840 57 D CB -0.400 40.403 40.800 0.006 0.000 0.947 57 D HN 0.576 nan 8.370 nan 0.000 0.452 58 I N 0.170 120.746 120.570 0.010 0.000 2.202 58 I HA -0.213 3.957 4.170 0.000 0.000 0.242 58 I C 2.367 178.556 176.117 0.120 0.000 1.091 58 I CA 0.561 61.904 61.300 0.073 0.000 1.368 58 I CB -0.255 37.778 38.000 0.054 0.000 1.058 58 I HN -0.099 nan 8.210 nan 0.000 0.410 59 V N 0.613 120.469 119.914 -0.097 0.000 2.332 59 V HA -0.344 3.776 4.120 0.000 0.000 0.248 59 V C 2.518 178.576 176.094 -0.060 0.000 1.055 59 V CA 2.175 64.348 62.300 -0.211 0.000 1.038 59 V CB -0.842 30.532 31.823 -0.749 0.000 0.651 59 V HN 0.513 nan 8.190 nan 0.000 0.450 60 Q N -0.601 119.179 119.800 -0.033 0.000 2.030 60 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 60 Q C 2.281 178.301 176.000 0.034 0.000 0.986 60 Q CA 2.597 58.406 55.803 0.010 0.000 0.843 60 Q CB -0.440 28.305 28.738 0.012 0.000 0.904 60 Q HN 0.770 nan 8.270 nan 0.000 0.420 61 Y N 0.279 120.553 120.300 -0.042 0.000 2.114 61 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 61 Y C 2.167 178.023 175.900 -0.074 0.000 1.165 61 Y CA 2.310 60.367 58.100 -0.072 0.000 1.148 61 Y CB -0.607 37.781 38.460 -0.120 0.000 0.972 61 Y HN 0.302 nan 8.280 nan 0.000 0.504 62 H N 0.275 119.172 119.070 -0.288 0.000 2.319 62 H HA -0.149 4.407 4.556 0.000 0.000 0.299 62 H C 2.347 177.543 175.328 -0.219 0.000 1.092 62 H CA 2.178 58.030 56.048 -0.326 0.000 1.302 62 H CB -0.332 29.358 29.762 -0.121 0.000 1.373 62 H HN 0.407 nan 8.280 nan 0.000 0.497 63 L N 0.356 121.558 121.223 -0.036 0.000 2.141 63 L HA -0.137 4.203 4.340 0.000 0.000 0.209 63 L C 2.565 179.417 176.870 -0.030 0.000 1.094 63 L CA 1.208 56.002 54.840 -0.077 0.000 0.763 63 L CB -0.404 41.559 42.059 -0.160 0.000 0.908 63 L HN 0.299 nan 8.230 nan 0.000 0.437 64 E N 0.871 121.043 120.200 -0.047 0.000 2.077 64 E HA -0.264 4.086 4.350 0.000 0.000 0.193 64 E C 2.206 178.749 176.600 -0.095 0.000 0.989 64 E CA 1.069 57.454 56.400 -0.024 0.000 0.800 64 E CB -0.012 29.668 29.700 -0.033 0.000 0.746 64 E HN 0.295 nan 8.360 nan 0.000 0.452 65 L N 0.126 121.212 121.223 -0.228 0.000 2.156 65 L HA -0.067 4.273 4.340 0.000 0.000 0.208 65 L C 2.073 178.836 176.870 -0.178 0.000 1.095 65 L CA 1.485 56.174 54.840 -0.253 0.000 0.770 65 L CB -0.604 41.199 42.059 -0.426 0.000 0.914 65 L HN 0.278 nan 8.230 nan 0.000 0.439 66 Y N -0.169 120.020 120.300 -0.186 0.000 2.163 66 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 66 Y C 2.376 178.184 175.900 -0.154 0.000 1.136 66 Y CA 2.396 60.434 58.100 -0.103 0.000 1.147 66 Y CB -0.482 37.977 38.460 -0.002 0.000 0.987 66 Y HN 0.167 nan 8.280 nan 0.000 0.509 67 T N -0.431 114.194 114.554 0.118 0.000 2.652 67 T HA -0.229 4.121 4.350 0.000 0.000 0.267 67 T C 2.047 176.695 174.700 -0.087 0.000 1.039 67 T CA 1.838 63.981 62.100 0.071 0.000 1.153 67 T CB -0.657 68.302 68.868 0.152 0.000 0.863 67 T HN 0.349 nan 8.240 nan 0.000 0.428 68 S N 1.390 117.018 115.700 -0.119 0.000 2.400 68 S HA -0.219 4.251 4.470 0.000 0.000 0.234 68 S C 2.146 176.590 174.600 -0.260 0.000 1.049 68 S CA 1.476 59.583 58.200 -0.155 0.000 1.039 68 S CB -0.320 62.788 63.200 -0.154 0.000 0.856 68 S HN 0.618 nan 8.310 nan 0.000 0.465 69 Q N -1.728 117.775 119.800 -0.495 0.000 2.390 69 Q HA 0.209 4.549 4.340 0.000 0.000 0.216 69 Q C -0.097 175.467 176.000 -0.726 0.000 0.916 69 Q CA 0.466 55.813 55.803 -0.761 0.000 0.911 69 Q CB 0.368 28.291 28.738 -1.358 0.000 1.035 69 Q HN 0.586 nan 8.270 nan 0.000 0.541 73 T N 3.171 117.848 114.554 0.204 0.000 2.849 73 T HA 0.337 4.687 4.350 0.000 0.000 0.289 73 T C -1.762 173.053 174.700 0.192 0.000 1.010 73 T CA 0.328 62.555 62.100 0.211 0.000 1.161 73 T CB 0.658 69.656 68.868 0.216 0.000 0.989 73 T HN 0.493 nan 8.240 nan 0.000 0.523 74 P HA 0.274 nan 4.420 nan 0.000 0.281 74 P C -0.270 176.943 177.300 -0.145 0.000 1.249 74 P CA -0.703 62.258 63.100 -0.232 0.000 0.810 74 P CB 0.901 32.169 31.700 -0.721 0.000 1.008 75 S N 0.632 116.250 115.700 -0.137 0.000 2.614 75 S HA 0.111 4.581 4.470 0.000 0.000 0.265 75 S C 1.281 175.834 174.600 -0.079 0.000 1.303 75 S CA -0.089 58.071 58.200 -0.067 0.000 1.000 75 S CB -0.228 62.943 63.200 -0.047 0.000 0.935 75 S HN 0.462 nan 8.310 nan 0.000 0.551 76 T N 0.714 115.272 114.554 0.006 0.000 2.867 76 T HA -0.076 4.274 4.350 0.000 0.000 0.268 76 T C 1.603 176.248 174.700 -0.093 0.000 1.057 76 T CA 1.517 63.652 62.100 0.058 0.000 1.136 76 T CB -0.439 68.555 68.868 0.210 0.000 0.874 76 T HN 0.816 nan 8.240 nan 0.000 0.466 77 E N 0.391 120.513 120.200 -0.130 0.000 2.153 77 E HA -0.144 4.206 4.350 0.000 0.000 0.194 77 E C 2.036 178.421 176.600 -0.359 0.000 0.988 77 E CA 1.125 57.278 56.400 -0.412 0.000 0.811 77 E CB 0.012 29.626 29.700 -0.144 0.000 0.746 77 E HN 0.360 nan 8.360 nan 0.000 0.466 78 T N 0.257 114.662 114.554 -0.248 0.000 2.777 78 T HA -0.082 4.269 4.350 0.000 0.000 0.266 78 T C 1.786 176.339 174.700 -0.245 0.000 1.040 78 T CA 1.150 63.090 62.100 -0.267 0.000 1.141 78 T CB -0.186 68.455 68.868 -0.378 0.000 0.868 78 T HN 0.307 nan 8.240 nan 0.000 0.444 79 A N 1.374 124.077 122.820 -0.194 0.000 1.902 79 A HA 0.129 4.449 4.320 0.000 0.000 0.217 79 A C 2.595 180.217 177.584 0.063 0.000 1.181 79 A CA 1.844 53.846 52.037 -0.059 0.000 0.623 79 A CB -1.009 18.017 19.000 0.044 0.000 0.818 79 A HN 0.503 nan 8.150 nan 0.000 0.443 80 A N -1.089 121.668 122.820 -0.104 0.000 1.969 80 A HA -0.058 4.262 4.320 0.000 0.000 0.218 80 A C 2.436 179.968 177.584 -0.086 0.000 1.169 80 A CA 1.985 53.947 52.037 -0.124 0.000 0.635 80 A CB -0.820 17.838 19.000 -0.571 0.000 0.810 80 A HN 0.500 nan 8.150 nan 0.000 0.445 81 S N -0.701 114.897 115.700 -0.170 0.000 2.368 81 S HA -0.112 4.358 4.470 0.000 0.000 0.224 81 S C 1.895 176.438 174.600 -0.096 0.000 1.029 81 S CA 1.527 59.644 58.200 -0.139 0.000 0.988 81 S CB -0.378 62.723 63.200 -0.164 0.000 0.838 81 S HN 0.303 nan 8.310 nan 0.000 0.462 82 V N 0.967 120.809 119.914 -0.120 0.000 2.358 82 V HA -0.087 4.033 4.120 0.000 0.000 0.246 82 V C 2.005 178.024 176.094 -0.125 0.000 1.047 82 V CA 1.714 63.901 62.300 -0.187 0.000 1.035 82 V CB -0.815 30.835 31.823 -0.288 0.000 0.658 82 V HN 0.465 nan 8.190 nan 0.000 0.452 83 F N 0.680 120.584 119.950 -0.077 0.000 2.102 83 F HA -0.166 4.361 4.527 0.000 0.000 0.298 83 F C 2.508 178.300 175.800 -0.014 0.000 1.105 83 F CA 2.127 60.110 58.000 -0.028 0.000 1.239 83 F CB -0.390 38.600 39.000 -0.017 0.000 0.991 83 F HN 0.020 nan 8.300 nan 0.000 0.474 84 K N 0.536 121.039 120.400 0.171 0.000 2.026 84 K HA -0.248 4.072 4.320 0.000 0.000 0.208 84 K C 2.067 178.725 176.600 0.097 0.000 1.048 84 K CA 1.858 58.203 56.287 0.098 0.000 0.929 84 K CB -0.318 32.185 32.500 0.005 0.000 0.713 84 K HN 0.118 nan 8.250 nan 0.000 0.439 85 E N 1.035 121.259 120.200 0.040 0.000 2.085 85 E HA -0.146 4.204 4.350 0.000 0.000 0.194 85 E C 2.093 178.736 176.600 0.073 0.000 0.994 85 E CA 1.367 57.795 56.400 0.047 0.000 0.801 85 E CB -0.216 29.465 29.700 -0.032 0.000 0.743 85 E HN 0.353 nan 8.360 nan 0.000 0.453 86 L N -0.772 120.474 121.223 0.039 0.000 2.027 86 L HA -0.205 4.135 4.340 0.000 0.000 0.206 86 L C 2.607 179.524 176.870 0.077 0.000 1.074 86 L CA 1.162 56.028 54.840 0.042 0.000 0.745 86 L CB -0.534 41.532 42.059 0.011 0.000 0.898 86 L HN 0.284 nan 8.230 nan 0.000 0.433 87 C N -1.272 118.100 119.300 0.120 0.000 2.425 87 C HA -0.213 4.247 4.460 0.000 0.000 0.277 87 C C 2.736 177.803 174.990 0.128 0.000 1.280 87 C CA 0.550 59.645 59.018 0.127 0.000 1.744 87 C CB -0.755 27.079 27.740 0.157 0.000 1.989 87 C HN 0.511 nan 8.230 nan 0.000 0.491 88 Y N 1.793 122.110 120.300 0.028 0.000 2.130 88 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 88 Y C 2.446 178.354 175.900 0.012 0.000 1.124 88 Y CA 1.884 59.993 58.100 0.017 0.000 1.118 88 Y CB -0.286 38.177 38.460 0.005 0.000 0.994 88 Y HN 0.119 nan 8.280 nan 0.000 0.497 89 E N 0.556 120.743 120.200 -0.022 0.000 2.267 89 E HA -0.154 4.196 4.350 0.000 0.000 0.197 89 E C 0.475 177.007 176.600 -0.113 0.000 0.998 89 E CA 1.155 57.492 56.400 -0.105 0.000 0.830 89 E CB -0.208 29.509 29.700 0.028 0.000 0.751 89 E HN 0.467 nan 8.360 nan 0.000 0.491 90 N N -0.255 118.404 118.700 -0.068 0.000 2.351 90 N HA 0.014 4.754 4.740 0.000 0.000 0.254 90 N C 0.640 176.122 175.510 -0.046 0.000 1.241 90 N CA 0.062 53.084 53.050 -0.047 0.000 0.883 90 N CB 0.616 39.098 38.487 -0.008 0.000 1.202 90 N HN 0.240 nan 8.380 nan 0.000 0.512 91 K N -0.225 120.122 120.400 -0.089 0.000 2.113 91 K HA -0.114 4.206 4.320 0.000 0.000 0.208 91 K C 0.264 176.840 176.600 -0.040 0.000 1.047 91 K CA 0.976 57.228 56.287 -0.058 0.000 0.928 91 K CB -0.012 32.427 32.500 -0.102 0.000 0.716 91 K HN -0.081 nan 8.250 nan 0.000 0.446 95 L N 0.354 121.584 121.223 0.012 0.000 2.371 95 L HA 0.642 4.982 4.340 0.000 0.000 0.262 95 L C -0.295 176.593 176.870 0.029 0.000 1.006 95 L CA -0.500 54.356 54.840 0.026 0.000 0.818 95 L CB 2.469 44.551 42.059 0.037 0.000 1.354 95 L HN -0.189 nan 8.230 nan 0.000 0.415 96 T N 1.617 116.193 114.554 0.036 0.000 3.209 96 T HA 0.612 4.962 4.350 0.000 0.000 0.366 96 T C -0.666 174.061 174.700 0.045 0.000 1.293 96 T CA -0.402 61.719 62.100 0.036 0.000 1.417 96 T CB 0.941 69.828 68.868 0.030 0.000 1.013 96 T HN 0.613 nan 8.240 nan 0.000 0.572 97 A N 1.470 124.323 122.820 0.054 0.000 2.353 97 A HA 0.817 5.137 4.320 0.000 0.000 0.299 97 A C 0.239 177.858 177.584 0.058 0.000 1.089 97 A CA -0.853 51.223 52.037 0.064 0.000 0.736 97 A CB 1.179 20.233 19.000 0.090 0.000 1.195 97 A HN 0.690 nan 8.150 nan 0.000 0.447 98 G N 2.037 110.863 108.800 0.044 0.000 2.468 98 G HA2 0.566 4.526 3.960 0.000 0.000 0.320 98 G HA3 0.566 4.526 3.960 0.000 0.000 0.320 98 G C -0.657 174.250 174.900 0.011 0.000 1.137 98 G CA -0.231 44.888 45.100 0.032 0.000 0.984 98 G HN 0.635 nan 8.290 nan 0.000 0.462 99 I N 2.158 122.719 120.570 -0.015 0.000 2.474 99 I HA 0.393 4.563 4.170 0.000 0.000 0.294 99 I C -0.836 175.205 176.117 -0.127 0.000 1.005 99 I CA -0.941 60.300 61.300 -0.098 0.000 1.113 99 I CB 2.402 40.278 38.000 -0.206 0.000 1.289 99 I HN 0.192 nan 8.210 nan 0.000 0.436 100 I N 6.685 127.183 120.570 -0.120 0.000 2.362 100 I HA 0.294 4.464 4.170 0.000 0.000 0.289 100 I C -0.275 175.781 176.117 -0.101 0.000 0.994 100 I CA -0.474 60.781 61.300 -0.074 0.000 1.158 100 I CB 1.620 39.609 38.000 -0.019 0.000 1.315 100 I HN 0.114 nan 8.210 nan 0.000 0.451 101 V N 5.848 125.719 119.914 -0.072 0.000 2.370 101 V HA 0.840 4.960 4.120 0.000 0.000 0.279 101 V C 0.204 176.379 176.094 0.135 0.000 1.029 101 V CA -0.504 61.784 62.300 -0.019 0.000 0.870 101 V CB 1.167 32.968 31.823 -0.036 0.000 0.984 101 V HN 0.827 nan 8.190 nan 0.000 0.451 102 A N 3.781 126.699 122.820 0.164 0.000 2.393 102 A HA 0.982 5.302 4.320 0.000 0.000 0.306 102 A C -0.049 177.678 177.584 0.238 0.000 1.050 102 A CA -0.108 52.041 52.037 0.186 0.000 0.724 102 A CB 1.924 21.018 19.000 0.157 0.000 1.248 102 A HN 1.146 nan 8.150 nan 0.000 0.424 103 G N -0.367 108.568 108.800 0.224 0.000 2.704 103 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 103 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 103 G C -1.987 173.041 174.900 0.214 0.000 1.421 103 G CA -0.439 44.808 45.100 0.246 0.000 0.870 103 G HN 0.983 nan 8.290 nan 0.000 0.492 104 Y N 1.419 121.793 120.300 0.124 0.000 2.334 104 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 104 Y C 0.155 176.103 175.900 0.079 0.000 0.960 104 Y CA -0.455 57.688 58.100 0.072 0.000 1.164 104 Y CB 1.972 40.458 38.460 0.043 0.000 1.155 104 Y HN 0.721 nan 8.280 nan 0.000 0.478 105 D N 1.628 121.602 120.400 -0.709 0.000 3.180 105 D HA 0.124 4.764 4.640 0.000 0.000 0.226 105 D C 0.430 176.247 176.300 -0.804 0.000 1.252 105 D CA 0.655 54.354 54.000 -0.501 0.000 1.287 105 D CB 0.347 41.011 40.800 -0.226 0.000 0.919 105 D HN 0.641 nan 8.370 nan 0.000 0.186 106 N N 0.503 119.129 118.700 -0.124 0.000 2.656 106 N HA -0.354 4.386 4.740 0.000 0.000 0.244 106 N C 0.473 175.895 175.510 -0.148 0.000 1.151 106 N CA 1.660 54.647 53.050 -0.106 0.000 0.865 106 N CB -0.546 37.899 38.487 -0.070 0.000 1.177 106 N HN 0.560 nan 8.380 nan 0.000 0.586 107 K N -1.335 118.904 120.400 -0.268 0.000 1.941 107 K HA -0.234 4.086 4.320 0.000 0.000 0.187 107 K C 0.323 176.784 176.600 -0.232 0.000 1.490 107 K CA 1.836 57.971 56.287 -0.252 0.000 0.446 107 K CB -1.551 30.914 32.500 -0.058 0.000 0.688 107 K HN 0.282 nan 8.250 nan 0.000 0.803 108 G N 1.169 109.957 108.800 -0.020 0.000 2.348 108 G HA2 0.531 4.491 3.960 0.000 0.000 0.312 108 G HA3 0.531 4.491 3.960 0.000 0.000 0.312 108 G C -1.151 173.754 174.900 0.008 0.000 1.126 108 G CA -0.298 44.829 45.100 0.045 0.000 0.865 108 G HN 0.437 nan 8.290 nan 0.000 0.474 109 E N 0.125 120.341 120.200 0.027 0.000 2.317 109 E HA 0.529 4.879 4.350 0.000 0.000 0.270 109 E C -1.344 175.225 176.600 -0.051 0.000 0.885 109 E CA -0.793 55.580 56.400 -0.045 0.000 0.760 109 E CB 3.155 32.840 29.700 -0.026 0.000 1.227 109 E HN 0.242 nan 8.360 nan 0.000 0.434 110 V N 2.731 122.513 119.914 -0.220 0.000 2.577 110 V HA 0.362 4.482 4.120 0.000 0.000 0.303 110 V C -1.588 174.291 176.094 -0.357 0.000 1.042 110 V CA -0.759 61.448 62.300 -0.154 0.000 0.872 110 V CB 0.952 32.742 31.823 -0.055 0.000 0.998 110 V HN 0.571 nan 8.190 nan 0.000 0.423 111 Y N 1.824 122.122 120.300 -0.004 0.000 2.350 111 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 111 Y C 0.473 176.356 175.900 -0.028 0.000 0.961 111 Y CA -0.538 57.554 58.100 -0.014 0.000 1.100 111 Y CB 2.266 40.713 38.460 -0.020 0.000 1.179 111 Y HN 0.522 nan 8.280 nan 0.000 0.454 112 T N 4.982 119.613 114.554 0.128 0.000 2.829 112 T HA 0.681 5.031 4.350 0.000 0.000 0.282 112 T C -0.697 174.077 174.700 0.123 0.000 0.990 112 T CA -0.477 61.672 62.100 0.081 0.000 1.028 112 T CB 0.160 69.051 68.868 0.038 0.000 0.951 112 T HN 0.526 nan 8.240 nan 0.000 0.460 113 I N 8.365 128.974 120.570 0.065 0.000 2.495 113 I HA 0.344 4.514 4.170 0.000 0.000 0.277 113 I C -2.119 174.045 176.117 0.079 0.000 1.045 113 I CA -2.125 59.222 61.300 0.079 0.000 1.135 113 I CB 1.962 39.985 38.000 0.038 0.000 1.241 113 I HN 0.451 nan 8.210 nan 0.000 0.469 114 P HA 0.233 nan 4.420 nan 0.000 0.282 114 P C 0.954 178.305 177.300 0.086 0.000 1.287 114 P CA -0.562 62.589 63.100 0.085 0.000 0.792 114 P CB 1.553 33.303 31.700 0.084 0.000 1.163 115 L N 1.166 122.428 121.223 0.066 0.000 2.012 115 L HA -0.269 4.071 4.340 0.000 0.000 0.236 115 L C 2.890 179.807 176.870 0.079 0.000 1.099 115 L CA 3.151 58.029 54.840 0.062 0.000 0.821 115 L CB -2.296 39.789 42.059 0.044 0.000 0.918 115 L HN 0.672 nan 8.230 nan 0.000 0.445 116 G N -2.253 106.600 108.800 0.087 0.000 2.545 116 G HA2 -0.082 3.878 3.960 0.000 0.000 0.222 116 G HA3 -0.082 3.878 3.960 0.000 0.000 0.222 116 G C 1.216 176.218 174.900 0.169 0.000 1.126 116 G CA 1.545 46.713 45.100 0.113 0.000 0.754 116 G HN 1.079 nan 8.290 nan 0.000 0.583 117 G N -1.549 107.352 108.800 0.169 0.000 2.175 117 G HA2 -0.020 3.940 3.960 0.000 0.000 0.182 117 G HA3 -0.020 3.940 3.960 0.000 0.000 0.182 117 G C 0.428 175.409 174.900 0.135 0.000 1.003 117 G CA 0.719 45.943 45.100 0.206 0.000 0.666 117 G HN 1.550 nan 8.290 nan 0.000 0.506 118 S N -0.514 115.242 115.700 0.093 0.000 2.601 118 S HA 0.756 5.226 4.470 0.000 0.000 0.271 118 S C 0.234 174.752 174.600 -0.137 0.000 1.305 118 S CA -0.109 58.065 58.200 -0.044 0.000 1.022 118 S CB 2.475 65.695 63.200 0.032 0.000 0.940 118 S HN 1.172 nan 8.310 nan 0.000 0.525 119 V N 2.494 122.210 119.914 -0.331 0.000 2.581 119 V HA 0.524 4.644 4.120 0.000 0.000 0.303 119 V C -0.492 175.262 176.094 -0.566 0.000 1.041 119 V CA -0.690 61.450 62.300 -0.266 0.000 0.907 119 V CB 1.182 32.929 31.823 -0.127 0.000 0.994 119 V HN 0.956 nan 8.190 nan 0.000 0.442 120 H N 2.777 121.893 119.070 0.076 0.000 3.108 120 H HA 0.368 4.924 4.556 0.000 0.000 0.329 120 H C -0.715 174.629 175.328 0.026 0.000 0.978 120 H CA -0.675 55.397 56.048 0.039 0.000 1.413 120 H CB 2.181 31.940 29.762 -0.006 0.000 1.670 120 H HN 0.639 nan 8.280 nan 0.000 0.512 121 K N 4.611 125.052 120.400 0.069 0.000 2.258 121 K HA 0.533 4.853 4.320 0.000 0.000 0.284 121 K C -0.971 175.544 176.600 -0.142 0.000 1.051 121 K CA -0.297 55.882 56.287 -0.180 0.000 0.923 121 K CB 0.563 32.928 32.500 -0.225 0.000 1.046 121 K HN 0.471 nan 8.250 nan 0.000 0.474 122 L N 4.396 125.501 121.223 -0.198 0.000 2.491 122 L HA 0.381 4.721 4.340 0.000 0.000 0.254 122 L C -2.056 174.735 176.870 -0.132 0.000 1.048 122 L CA -2.198 52.549 54.840 -0.154 0.000 0.855 122 L CB 1.955 43.894 42.059 -0.200 0.000 1.466 122 L HN 0.443 nan 8.230 nan 0.000 0.409 123 P HA -0.094 nan 4.420 nan 0.000 0.216 123 P C -1.088 176.228 177.300 0.028 0.000 1.153 123 P CA 1.417 64.544 63.100 0.046 0.000 0.848 123 P CB 0.108 31.896 31.700 0.148 0.000 0.787 124 Y N -3.500 116.595 120.300 -0.343 0.000 2.638 124 Y HA 0.782 5.332 4.550 0.000 0.000 0.335 124 Y C -1.769 174.004 175.900 -0.211 0.000 1.155 124 Y CA -1.901 56.033 58.100 -0.277 0.000 1.046 124 Y CB 0.786 38.982 38.460 -0.439 0.000 1.303 124 Y HN -0.124 nan 8.280 nan 0.000 0.460 125 A N 2.844 125.532 122.820 -0.220 0.000 2.549 125 A HA 0.810 5.130 4.320 0.000 0.000 0.297 125 A C -1.729 175.771 177.584 -0.141 0.000 1.061 125 A CA -0.669 51.187 52.037 -0.301 0.000 0.690 125 A CB 1.628 20.527 19.000 -0.168 0.000 1.287 125 A HN 1.154 nan 8.150 nan 0.000 0.402 126 I N -1.572 118.878 120.570 -0.201 0.000 2.647 126 I HA 0.953 5.123 4.170 0.000 0.000 0.295 126 I C -0.235 175.823 176.117 -0.098 0.000 1.078 126 I CA -0.831 60.390 61.300 -0.131 0.000 1.048 126 I CB 0.924 38.807 38.000 -0.195 0.000 1.239 126 I HN 1.267 nan 8.210 nan 0.000 0.421 127 A N 2.878 125.676 122.820 -0.037 0.000 2.568 127 A HA 1.015 5.335 4.320 0.000 0.000 0.291 127 A C -0.140 177.455 177.584 0.018 0.000 1.159 127 A CA -0.310 51.729 52.037 0.003 0.000 0.679 127 A CB 1.072 20.073 19.000 0.002 0.000 1.285 127 A HN 2.484 nan 8.150 nan 0.000 0.428 128 G N -1.031 107.785 108.800 0.027 0.000 2.662 128 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 128 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 128 G C 0.741 175.657 174.900 0.027 0.000 1.271 128 G CA 0.388 45.506 45.100 0.029 0.000 0.816 128 G HN 2.220 nan 8.290 nan 0.000 0.608 129 S N -0.444 115.274 115.700 0.030 0.000 2.374 129 S HA -0.065 4.405 4.470 0.000 0.000 0.227 129 S C 2.554 177.158 174.600 0.008 0.000 1.037 129 S CA 2.298 60.508 58.200 0.017 0.000 1.024 129 S CB -0.588 62.644 63.200 0.054 0.000 0.861 129 S HN 2.239 nan 8.310 nan 0.000 0.456 130 G N 1.436 110.293 108.800 0.096 0.000 2.598 130 G HA2 -0.038 3.922 3.960 0.000 0.000 0.215 130 G HA3 -0.038 3.922 3.960 0.000 0.000 0.215 130 G C 1.599 176.582 174.900 0.137 0.000 1.131 130 G CA 0.852 46.077 45.100 0.208 0.000 0.785 130 G HN 0.763 nan 8.290 nan 0.000 0.539 131 S N 1.313 117.050 115.700 0.062 0.000 2.399 131 S HA -0.213 4.257 4.470 0.000 0.000 0.231 131 S C 2.463 177.175 174.600 0.186 0.000 1.022 131 S CA 2.145 60.392 58.200 0.079 0.000 0.983 131 S CB -1.104 62.132 63.200 0.060 0.000 0.803 131 S HN 0.500 nan 8.310 nan 0.000 0.480 132 T N -0.486 114.078 114.554 0.016 0.000 2.759 132 T HA -0.092 4.258 4.350 0.000 0.000 0.269 132 T C 1.336 175.999 174.700 -0.062 0.000 1.042 132 T CA 1.216 63.260 62.100 -0.093 0.000 1.140 132 T CB -0.977 67.585 68.868 -0.510 0.000 0.864 132 T HN 0.401 nan 8.240 nan 0.000 0.455 133 F N 1.823 121.870 119.950 0.162 0.000 2.604 133 F HA 0.285 4.812 4.527 0.000 0.000 0.298 133 F C 1.635 177.511 175.800 0.126 0.000 1.131 133 F CA -0.608 57.445 58.000 0.089 0.000 1.457 133 F CB -0.540 38.516 39.000 0.095 0.000 1.095 133 F HN 0.330 nan 8.300 nan 0.000 0.574 134 I N -5.345 115.408 120.570 0.305 0.000 3.936 134 I HA 0.200 4.370 4.170 0.000 0.000 0.330 134 I C 1.159 177.414 176.117 0.230 0.000 1.509 134 I CA -0.541 60.907 61.300 0.246 0.000 1.126 134 I CB -1.449 36.640 38.000 0.149 0.000 1.115 134 I HN -0.074 nan 8.210 nan 0.000 0.424 135 Y N 2.239 122.619 120.300 0.132 0.000 2.181 135 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 135 Y C 2.601 178.597 175.900 0.159 0.000 1.146 135 Y CA 2.134 60.306 58.100 0.121 0.000 1.164 135 Y CB -0.456 38.031 38.460 0.045 0.000 0.982 135 Y HN 0.352 nan 8.280 nan 0.000 0.515 136 G N -1.296 107.683 108.800 0.299 0.000 2.453 136 G HA2 -0.348 3.612 3.960 0.000 0.000 0.215 136 G HA3 -0.348 3.612 3.960 0.000 0.000 0.215 136 G C 1.493 176.534 174.900 0.234 0.000 1.201 136 G CA 1.027 46.261 45.100 0.224 0.000 0.784 136 G HN 0.454 nan 8.290 nan 0.000 0.545 137 Y N 1.070 121.461 120.300 0.152 0.000 2.030 137 Y HA -0.304 4.246 4.550 0.000 0.000 0.274 137 Y C 3.060 179.083 175.900 0.205 0.000 1.153 137 Y CA 2.006 60.200 58.100 0.157 0.000 1.115 137 Y CB -0.708 37.843 38.460 0.151 0.000 0.969 137 Y HN 0.270 nan 8.280 nan 0.000 0.488 138 C N 0.102 119.651 119.300 0.414 0.000 2.401 138 C HA -0.216 4.244 4.460 0.000 0.000 0.276 138 C C 2.474 177.650 174.990 0.310 0.000 1.233 138 C CA 1.542 60.818 59.018 0.429 0.000 1.753 138 C CB -1.357 26.629 27.740 0.411 0.000 2.029 138 C HN 0.716 nan 8.230 nan 0.000 0.478 139 D N 0.335 120.894 120.400 0.266 0.000 2.178 139 D HA -0.106 4.534 4.640 0.000 0.000 0.202 139 D C 2.234 178.607 176.300 0.122 0.000 0.974 139 D CA 1.098 55.237 54.000 0.231 0.000 0.841 139 D CB 0.000 40.919 40.800 0.198 0.000 0.953 139 D HN 0.292 nan 8.370 nan 0.000 0.478 140 K N -0.118 120.312 120.400 0.049 0.000 2.186 140 K HA 0.051 4.371 4.320 0.000 0.000 0.202 140 K C 1.195 177.723 176.600 -0.120 0.000 1.052 140 K CA 0.652 56.918 56.287 -0.034 0.000 0.965 140 K CB -0.174 32.293 32.500 -0.056 0.000 0.746 140 K HN 0.208 nan 8.250 nan 0.000 0.457 141 N N -0.358 118.235 118.700 -0.178 0.000 2.236 141 N HA 0.029 4.769 4.740 0.000 0.000 0.196 141 N C -0.217 175.050 175.510 -0.406 0.000 1.114 141 N CA -0.218 52.673 53.050 -0.265 0.000 0.859 141 N CB 0.169 38.447 38.487 -0.348 0.000 0.982 141 N HN -0.010 nan 8.380 nan 0.000 0.493 142 F N 1.870 121.490 119.950 -0.551 0.000 2.412 142 F HA 0.408 4.935 4.527 0.000 0.000 0.348 142 F C 0.059 175.577 175.800 -0.471 0.000 1.102 142 F CA -0.572 56.919 58.000 -0.849 0.000 1.196 142 F CB 0.525 38.975 39.000 -0.916 0.000 1.144 142 F HN -0.228 nan 8.300 nan 0.000 0.541 143 R N 4.039 123.625 120.500 -1.524 0.000 2.725 143 R HA 0.273 4.613 4.340 0.000 0.000 0.277 143 R C -1.080 174.418 176.300 -1.338 0.000 0.987 143 R CA -1.041 54.419 56.100 -1.066 0.000 0.901 143 R CB 2.092 32.041 30.300 -0.585 0.000 1.207 143 R HN 0.665 nan 8.270 nan 0.000 0.463 144 E N 0.918 120.665 120.200 -0.755 0.000 2.349 144 E HA 0.100 4.450 4.350 0.000 0.000 0.265 144 E C -0.465 176.001 176.600 -0.223 0.000 1.064 144 E CA -0.062 56.103 56.400 -0.392 0.000 0.886 144 E CB 0.506 30.144 29.700 -0.103 0.000 1.036 144 E HN 0.564 nan 8.360 nan 0.000 0.413 145 N N 1.163 119.816 118.700 -0.078 0.000 2.754 145 N HA -0.214 4.526 4.740 0.000 0.000 0.248 145 N C -0.623 174.882 175.510 -0.008 0.000 1.093 145 N CA -0.077 52.965 53.050 -0.014 0.000 0.699 145 N CB -1.007 37.461 38.487 -0.032 0.000 1.016 145 N HN 0.379 nan 8.380 nan 0.000 0.552 146 M N 0.250 119.842 119.600 -0.013 0.000 2.103 146 M HA 0.188 4.668 4.480 0.000 0.000 0.291 146 M C 1.197 177.552 176.300 0.093 0.000 1.216 146 M CA -0.057 55.218 55.300 -0.042 0.000 1.132 146 M CB 0.514 33.028 32.600 -0.143 0.000 1.396 146 M HN 0.263 nan 8.290 nan 0.000 0.479 147 S N -0.392 115.305 115.700 -0.005 0.000 2.672 147 S HA 0.263 4.733 4.470 0.000 0.000 0.276 147 S C 0.678 175.135 174.600 -0.237 0.000 1.207 147 S CA -0.900 57.308 58.200 0.013 0.000 1.002 147 S CB 1.458 64.649 63.200 -0.016 0.000 0.998 147 S HN 0.806 nan 8.310 nan 0.000 0.542 148 K N 1.058 121.281 120.400 -0.295 0.000 2.074 148 K HA -0.248 4.072 4.320 0.000 0.000 0.209 148 K C 1.603 177.992 176.600 -0.351 0.000 1.048 148 K CA 2.213 58.137 56.287 -0.605 0.000 0.926 148 K CB -0.396 31.962 32.500 -0.238 0.000 0.713 148 K HN 0.821 nan 8.250 nan 0.000 0.444 149 E N 0.477 120.569 120.200 -0.181 0.000 2.072 149 E HA -0.170 4.180 4.350 0.000 0.000 0.191 149 E C 1.996 178.534 176.600 -0.103 0.000 0.985 149 E CA 1.471 57.803 56.400 -0.114 0.000 0.801 149 E CB -0.026 29.634 29.700 -0.067 0.000 0.750 149 E HN 0.442 nan 8.360 nan 0.000 0.452 150 E N 0.384 120.514 120.200 -0.117 0.000 2.077 150 E HA -0.143 4.207 4.350 0.000 0.000 0.193 150 E C 2.103 178.664 176.600 -0.065 0.000 0.989 150 E CA 1.535 57.879 56.400 -0.093 0.000 0.800 150 E CB -0.076 29.555 29.700 -0.115 0.000 0.746 150 E HN 0.200 nan 8.360 nan 0.000 0.452 151 T N 0.890 115.351 114.554 -0.155 0.000 2.674 151 T HA -0.133 4.217 4.350 0.000 0.000 0.265 151 T C 2.126 176.823 174.700 -0.005 0.000 1.039 151 T CA 1.124 63.171 62.100 -0.089 0.000 1.150 151 T CB -0.327 68.308 68.868 -0.387 0.000 0.864 151 T HN -0.029 nan 8.240 nan 0.000 0.427 152 V N 2.148 121.999 119.914 -0.106 0.000 2.453 152 V HA -0.207 3.913 4.120 0.000 0.000 0.252 152 V C 2.308 178.423 176.094 0.036 0.000 1.068 152 V CA 1.807 64.079 62.300 -0.047 0.000 1.070 152 V CB -0.592 31.187 31.823 -0.075 0.000 0.664 152 V HN 0.436 nan 8.190 nan 0.000 0.461 153 D N -0.948 119.493 120.400 0.067 0.000 2.123 153 D HA -0.120 4.520 4.640 0.000 0.000 0.200 153 D C 1.838 178.293 176.300 0.258 0.000 0.976 153 D CA 0.964 55.059 54.000 0.158 0.000 0.831 153 D CB -0.240 40.609 40.800 0.082 0.000 0.974 153 D HN 0.444 nan 8.370 nan 0.000 0.469 154 F N 1.580 121.556 119.950 0.044 0.000 2.075 154 F HA -0.127 4.401 4.527 0.000 0.000 0.297 154 F C 2.147 178.030 175.800 0.139 0.000 1.113 154 F CA 1.104 59.157 58.000 0.089 0.000 1.218 154 F CB -0.594 38.422 39.000 0.027 0.000 0.984 154 F HN -0.140 nan 8.300 nan 0.000 0.472 155 I N 0.329 120.872 120.570 -0.044 0.000 2.208 155 I HA -0.333 3.837 4.170 0.000 0.000 0.245 155 I C 2.553 178.613 176.117 -0.095 0.000 1.097 155 I CA 1.809 63.012 61.300 -0.162 0.000 1.363 155 I CB -0.508 37.463 38.000 -0.048 0.000 1.051 155 I HN 0.137 nan 8.210 nan 0.000 0.413 156 K N -0.001 120.399 120.400 -0.001 0.000 2.097 156 K HA -0.236 4.084 4.320 0.000 0.000 0.206 156 K C 2.087 178.640 176.600 -0.079 0.000 1.049 156 K CA 1.691 57.964 56.287 -0.024 0.000 0.933 156 K CB -0.047 32.458 32.500 0.007 0.000 0.717 156 K HN 0.337 nan 8.250 nan 0.000 0.442 157 H N -0.645 118.381 119.070 -0.073 0.000 2.333 157 H HA 0.057 4.613 4.556 0.000 0.000 0.302 157 H C 2.231 177.384 175.328 -0.293 0.000 1.075 157 H CA 1.713 57.690 56.048 -0.119 0.000 1.348 157 H CB -0.174 29.608 29.762 0.034 0.000 1.393 157 H HN 0.113 nan 8.280 nan 0.000 0.509 158 S N 0.380 115.971 115.700 -0.181 0.000 2.359 158 S HA -0.162 4.308 4.470 0.000 0.000 0.223 158 S C 2.237 176.724 174.600 -0.188 0.000 1.039 158 S CA 1.329 59.357 58.200 -0.287 0.000 1.042 158 S CB -0.409 62.593 63.200 -0.332 0.000 0.915 158 S HN 0.260 nan 8.310 nan 0.000 0.439 159 L N 1.604 122.738 121.223 -0.149 0.000 2.093 159 L HA -0.087 4.253 4.340 0.000 0.000 0.208 159 L C 2.751 179.563 176.870 -0.096 0.000 1.085 159 L CA 1.407 56.190 54.840 -0.094 0.000 0.755 159 L CB -0.842 41.169 42.059 -0.080 0.000 0.904 159 L HN 0.460 nan 8.230 nan 0.000 0.435 160 S N -1.198 114.417 115.700 -0.141 0.000 2.423 160 S HA -0.183 4.287 4.470 0.000 0.000 0.231 160 S C 1.916 176.421 174.600 -0.157 0.000 1.014 160 S CA 0.666 58.772 58.200 -0.157 0.000 0.965 160 S CB -0.156 62.921 63.200 -0.205 0.000 0.785 160 S HN 0.384 nan 8.310 nan 0.000 0.495 161 Q N 1.189 120.907 119.800 -0.137 0.000 2.096 161 Q HA 0.204 4.544 4.340 0.000 0.000 0.197 161 Q C 2.636 178.695 176.000 0.097 0.000 0.964 161 Q CA 1.506 57.282 55.803 -0.046 0.000 0.838 161 Q CB -0.896 27.812 28.738 -0.049 0.000 0.906 161 Q HN 0.706 nan 8.270 nan 0.000 0.444 162 A N 1.029 123.908 122.820 0.099 0.000 1.877 162 A HA -0.151 4.169 4.320 0.000 0.000 0.216 162 A C 2.136 179.798 177.584 0.130 0.000 1.186 162 A CA 1.163 53.324 52.037 0.207 0.000 0.620 162 A CB -0.722 18.358 19.000 0.134 0.000 0.822 162 A HN 0.327 nan 8.150 nan 0.000 0.443 163 I N -0.565 120.009 120.570 0.007 0.000 2.361 163 I HA -0.258 3.912 4.170 0.000 0.000 0.251 163 I C 2.534 178.574 176.117 -0.129 0.000 1.133 163 I CA 1.812 63.087 61.300 -0.043 0.000 1.413 163 I CB -0.276 37.679 38.000 -0.076 0.000 1.073 163 I HN 0.437 nan 8.210 nan 0.000 0.424 164 K N 0.643 120.894 120.400 -0.250 0.000 2.057 164 K HA -0.194 4.126 4.320 0.000 0.000 0.207 164 K C 1.913 178.112 176.600 -0.668 0.000 1.049 164 K CA 1.778 57.744 56.287 -0.535 0.000 0.931 164 K CB -0.138 31.884 32.500 -0.798 0.000 0.714 164 K HN 0.289 nan 8.250 nan 0.000 0.440 165 W N 0.640 121.800 121.300 -0.233 0.000 2.588 165 W HA 0.100 4.760 4.660 0.000 0.000 0.277 165 W C 0.287 176.567 176.519 -0.398 0.000 1.221 165 W CA -0.564 56.491 57.345 -0.483 0.000 1.355 165 W CB 0.083 28.955 29.460 -0.980 0.000 1.083 165 W HN 0.036 nan 8.180 nan 0.000 0.581 166 D N -0.255 120.215 120.400 0.118 0.000 2.316 166 D HA 0.210 4.850 4.640 0.000 0.000 0.245 166 D C 1.461 177.835 176.300 0.123 0.000 1.171 166 D CA 0.216 54.387 54.000 0.284 0.000 0.856 166 D CB 1.393 42.453 40.800 0.433 0.000 1.090 166 D HN 0.061 nan 8.370 nan 0.000 0.476 167 G N 2.105 110.967 108.800 0.103 0.000 2.471 167 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 167 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 167 G C 1.244 176.171 174.900 0.046 0.000 1.125 167 G CA 0.304 45.433 45.100 0.049 0.000 0.775 167 G HN 0.502 nan 8.290 nan 0.000 0.548 168 S N 0.136 115.881 115.700 0.075 0.000 2.561 168 S HA 0.179 4.649 4.470 0.000 0.000 0.225 168 S C 0.875 175.500 174.600 0.041 0.000 0.977 168 S CA -0.029 58.204 58.200 0.055 0.000 0.926 168 S CB 0.257 63.498 63.200 0.068 0.000 0.769 168 S HN 0.220 nan 8.310 nan 0.000 0.533 169 S N 0.361 116.089 115.700 0.046 0.000 2.532 169 S HA 0.840 5.310 4.470 0.000 0.000 0.301 169 S C 0.312 174.909 174.600 -0.005 0.000 1.083 169 S CA -0.486 57.730 58.200 0.028 0.000 1.025 169 S CB 1.973 65.205 63.200 0.054 0.000 1.056 169 S HN 0.542 nan 8.310 nan 0.000 0.494 170 G N -0.236 108.552 108.800 -0.020 0.000 2.317 170 G HA2 0.575 4.536 3.960 0.000 0.000 0.293 170 G HA3 0.575 4.536 3.960 0.000 0.000 0.293 170 G C -0.044 174.831 174.900 -0.041 0.000 1.287 170 G CA 0.364 45.440 45.100 -0.041 0.000 0.850 170 G HN 1.569 nan 8.290 nan 0.000 0.515 171 G N -1.790 106.980 108.800 -0.049 0.000 2.596 171 G HA2 0.288 4.248 3.960 0.000 0.000 0.258 171 G HA3 0.288 4.248 3.960 0.000 0.000 0.258 171 G C 0.640 175.514 174.900 -0.043 0.000 1.207 171 G CA 1.491 46.564 45.100 -0.044 0.000 0.954 171 G HN 2.379 nan 8.290 nan 0.000 0.551 172 V N -0.837 119.057 119.914 -0.034 0.000 2.881 172 V HA 0.845 4.965 4.120 0.000 0.000 0.316 172 V C 0.532 176.607 176.094 -0.031 0.000 1.070 172 V CA -1.414 60.866 62.300 -0.033 0.000 0.976 172 V CB 1.816 33.625 31.823 -0.024 0.000 1.038 172 V HN 0.912 nan 8.190 nan 0.000 0.446 173 I N 2.708 123.256 120.570 -0.036 0.000 2.353 173 I HA 0.554 4.724 4.170 0.000 0.000 0.293 173 I C 0.392 176.494 176.117 -0.024 0.000 0.992 173 I CA -0.139 61.140 61.300 -0.034 0.000 1.268 173 I CB 1.330 39.301 38.000 -0.049 0.000 1.387 173 I HN 0.773 nan 8.210 nan 0.000 0.478 174 R N 6.332 126.824 120.500 -0.013 0.000 2.664 174 R HA 0.792 5.132 4.340 0.000 0.000 0.286 174 R C -0.757 175.535 176.300 -0.015 0.000 0.967 174 R CA -0.747 55.349 56.100 -0.007 0.000 0.933 174 R CB 2.632 32.940 30.300 0.015 0.000 1.146 174 R HN 0.529 nan 8.270 nan 0.000 0.468 175 M N 1.282 120.864 119.600 -0.031 0.000 2.593 175 M HA 0.487 4.967 4.480 0.000 0.000 0.290 175 M C -1.361 174.881 176.300 -0.096 0.000 1.244 175 M CA -1.081 54.190 55.300 -0.049 0.000 0.857 175 M CB 2.966 35.537 32.600 -0.048 0.000 1.738 175 M HN 0.219 nan 8.290 nan 0.000 0.461 176 V N 2.261 122.090 119.914 -0.142 0.000 2.569 176 V HA 0.436 4.556 4.120 0.000 0.000 0.301 176 V C -0.908 175.051 176.094 -0.225 0.000 1.044 176 V CA -0.785 61.342 62.300 -0.290 0.000 0.874 176 V CB 2.223 33.706 31.823 -0.568 0.000 1.002 176 V HN 0.631 nan 8.190 nan 0.000 0.424 177 V N 6.147 125.949 119.914 -0.187 0.000 2.407 177 V HA 0.511 4.631 4.120 0.000 0.000 0.278 177 V C -0.505 175.521 176.094 -0.115 0.000 1.037 177 V CA -0.614 61.639 62.300 -0.077 0.000 0.900 177 V CB 1.429 33.235 31.823 -0.029 0.000 0.983 177 V HN 0.535 nan 8.190 nan 0.000 0.459 178 L N 5.894 127.089 121.223 -0.047 0.000 2.316 178 L HA 0.761 5.101 4.340 0.000 0.000 0.280 178 L C 0.336 177.097 176.870 -0.181 0.000 1.006 178 L CA 0.427 55.225 54.840 -0.070 0.000 0.836 178 L CB 1.516 43.591 42.059 0.027 0.000 1.221 178 L HN 1.030 nan 8.230 nan 0.000 0.418 179 T N -1.014 113.286 114.554 -0.424 0.000 2.778 179 T HA 0.661 5.011 4.350 0.000 0.000 0.293 179 T C 0.925 174.968 174.700 -1.096 0.000 1.144 179 T CA -0.107 61.410 62.100 -0.971 0.000 1.010 179 T CB 1.230 69.834 68.868 -0.439 0.000 1.325 179 T HN 0.275 nan 8.240 nan 0.000 0.515 180 A N 0.347 122.525 122.820 -1.069 0.000 1.972 180 A HA 0.460 4.780 4.320 0.000 0.000 0.219 180 A C 1.659 179.157 177.584 -0.143 0.000 1.169 180 A CA 1.328 53.184 52.037 -0.302 0.000 0.635 180 A CB -1.498 17.495 19.000 -0.010 0.000 0.810 180 A HN 1.405 nan 8.150 nan 0.000 0.446 184 V N 0.927 120.825 119.914 -0.026 0.000 2.495 184 V HA 0.706 4.826 4.120 0.000 0.000 0.298 184 V C -0.453 175.593 176.094 -0.079 0.000 1.031 184 V CA -0.515 61.743 62.300 -0.069 0.000 0.871 184 V CB 1.515 33.336 31.823 -0.004 0.000 0.988 184 V HN 0.770 nan 8.190 nan 0.000 0.432 185 E N 3.929 124.053 120.200 -0.127 0.000 2.234 185 E HA 0.493 4.843 4.350 0.000 0.000 0.266 185 E C -1.052 175.468 176.600 -0.133 0.000 0.877 185 E CA -0.932 55.410 56.400 -0.097 0.000 0.758 185 E CB 1.632 31.291 29.700 -0.069 0.000 1.170 185 E HN 0.484 nan 8.360 nan 0.000 0.415 186 R N 4.115 124.561 120.500 -0.091 0.000 2.294 186 R HA 0.506 4.846 4.340 0.000 0.000 0.319 186 R C -0.413 175.854 176.300 -0.054 0.000 0.984 186 R CA -0.378 55.673 56.100 -0.082 0.000 0.861 186 R CB 0.791 31.071 30.300 -0.033 0.000 1.104 186 R HN 0.552 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.190 121.223 -0.056 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502