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 3dy4_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 0.000 174.734 174.700 0.056 0.000 1.109 1 T CA 0.000 62.129 62.100 0.048 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 S N 2.830 118.558 115.700 0.046 0.000 2.779 2 S HA 0.700 5.170 4.470 0.000 0.000 0.293 2 S C -0.710 173.905 174.600 0.026 0.000 1.150 2 S CA -0.792 57.434 58.200 0.043 0.000 1.057 2 S CB 0.693 63.924 63.200 0.052 0.000 1.021 2 S HN 0.719 nan 8.310 nan 0.000 0.485 3 I N 0.967 121.550 120.570 0.022 0.000 2.828 3 I HA 0.854 5.024 4.170 0.000 0.000 0.302 3 I C -0.720 175.406 176.117 0.014 0.000 1.101 3 I CA -1.780 59.533 61.300 0.021 0.000 1.031 3 I CB 1.202 39.219 38.000 0.029 0.000 1.231 3 I HN 0.819 nan 8.210 nan 0.000 0.427 4 M N 3.189 122.803 119.600 0.024 0.000 2.603 4 M HA 0.952 5.432 4.480 0.000 0.000 0.275 4 M C -1.966 174.377 176.300 0.072 0.000 1.226 4 M CA -0.699 54.624 55.300 0.039 0.000 0.870 4 M CB 2.415 35.034 32.600 0.032 0.000 1.716 4 M HN 0.977 nan 8.290 nan 0.000 0.482 5 A N 1.745 124.628 122.820 0.105 0.000 2.398 5 A HA 0.811 5.131 4.320 0.000 0.000 0.301 5 A C -1.438 176.271 177.584 0.207 0.000 1.041 5 A CA -0.711 51.406 52.037 0.133 0.000 0.711 5 A CB 1.888 20.950 19.000 0.103 0.000 1.240 5 A HN 0.746 nan 8.150 nan 0.000 0.420 6 V N 2.116 122.184 119.914 0.258 0.000 2.531 6 V HA 0.611 4.731 4.120 0.000 0.000 0.301 6 V C 0.443 176.764 176.094 0.378 0.000 1.034 6 V CA -0.318 62.195 62.300 0.356 0.000 0.865 6 V CB 1.822 33.919 31.823 0.456 0.000 0.995 6 V HN 1.070 nan 8.190 nan 0.000 0.424 7 T N 2.502 117.267 114.554 0.352 0.000 2.856 7 T HA 0.780 5.130 4.350 0.000 0.000 0.292 7 T C -0.598 174.335 174.700 0.388 0.000 0.980 7 T CA -0.301 61.971 62.100 0.287 0.000 1.091 7 T CB 0.979 69.948 68.868 0.168 0.000 0.936 7 T HN 0.712 nan 8.240 nan 0.000 0.503 8 F N -0.501 119.527 119.950 0.130 0.000 2.824 8 F HA 0.622 5.149 4.527 0.000 0.000 0.330 8 F C -0.017 175.817 175.800 0.058 0.000 1.175 8 F CA -1.923 56.121 58.000 0.074 0.000 0.974 8 F CB 1.351 40.382 39.000 0.050 0.000 1.430 8 F HN 0.631 nan 8.300 nan 0.000 0.507 9 K N 2.377 122.837 120.400 0.100 0.000 2.264 9 K HA -0.124 4.196 4.320 0.000 0.000 0.262 9 K C 0.794 177.259 176.600 -0.226 0.000 1.247 9 K CA 0.048 56.323 56.287 -0.020 0.000 1.248 9 K CB 0.187 32.761 32.500 0.124 0.000 0.825 9 K HN 0.668 nan 8.250 nan 0.000 0.468 10 K N 3.487 123.811 120.400 -0.127 0.000 3.060 10 K HA -0.153 4.167 4.320 0.000 0.000 0.226 10 K C 0.252 176.794 176.600 -0.097 0.000 0.756 10 K CA 1.016 57.256 56.287 -0.077 0.000 0.933 10 K CB -0.702 31.768 32.500 -0.048 0.000 0.792 10 K HN 0.794 nan 8.250 nan 0.000 0.441 11 G N -1.229 107.009 108.800 -0.937 0.000 3.244 11 G HA2 0.412 4.372 3.960 0.000 0.000 0.197 11 G HA3 0.412 4.372 3.960 0.000 0.000 0.197 11 G C -0.828 173.879 174.900 -0.322 0.000 1.531 11 G CA 0.043 44.957 45.100 -0.310 0.000 0.747 11 G HN 0.168 nan 8.290 nan 0.000 0.763 12 V N -0.174 119.744 119.914 0.008 0.000 3.147 12 V HA 0.660 4.780 4.120 0.000 0.000 0.299 12 V C -1.708 174.593 176.094 0.345 0.000 1.302 12 V CA -0.791 61.660 62.300 0.252 0.000 1.015 12 V CB 2.139 34.067 31.823 0.176 0.000 1.086 12 V HN 0.504 nan 8.190 nan 0.000 0.437 13 I N 5.074 125.838 120.570 0.323 0.000 2.582 13 I HA 0.520 4.690 4.170 0.000 0.000 0.292 13 I C -1.419 174.770 176.117 0.120 0.000 1.066 13 I CA -0.794 60.613 61.300 0.178 0.000 1.053 13 I CB 2.012 40.086 38.000 0.123 0.000 1.241 13 I HN 0.350 nan 8.210 nan 0.000 0.421 14 L N 4.586 125.841 121.223 0.053 0.000 2.329 14 L HA 0.838 5.178 4.340 0.000 0.000 0.279 14 L C 0.327 177.216 176.870 0.032 0.000 1.014 14 L CA -0.045 54.830 54.840 0.058 0.000 0.814 14 L CB 1.785 43.885 42.059 0.068 0.000 1.257 14 L HN 0.688 nan 8.230 nan 0.000 0.424 15 G N 0.970 109.793 108.800 0.038 0.000 2.612 15 G HA2 0.906 4.866 3.960 0.000 0.000 0.298 15 G HA3 0.906 4.866 3.960 0.000 0.000 0.298 15 G C -1.836 173.078 174.900 0.022 0.000 1.336 15 G CA -0.278 44.832 45.100 0.018 0.000 0.953 15 G HN 0.846 nan 8.290 nan 0.000 0.482 16 A N 1.023 123.853 122.820 0.017 0.000 2.608 16 A HA 0.667 4.987 4.320 0.000 0.000 0.292 16 A C -1.135 176.455 177.584 0.010 0.000 1.066 16 A CA -0.695 51.355 52.037 0.021 0.000 0.676 16 A CB 1.408 20.432 19.000 0.040 0.000 1.277 16 A HN 0.925 nan 8.150 nan 0.000 0.413 17 D N 0.881 121.286 120.400 0.009 0.000 2.302 17 D HA 0.558 5.198 4.640 0.000 0.000 0.248 17 D C 0.915 177.218 176.300 0.006 0.000 1.094 17 D CA 0.336 54.336 54.000 -0.000 0.000 0.897 17 D CB 1.567 42.368 40.800 0.001 0.000 1.200 17 D HN 0.862 nan 8.370 nan 0.000 0.429 18 L N -0.047 121.095 121.223 -0.135 0.000 2.821 18 L HA -0.177 4.163 4.340 0.000 0.000 0.455 18 L C 0.444 177.265 176.870 -0.083 0.000 2.701 18 L CA 0.666 55.407 54.840 -0.166 0.000 2.712 18 L CB -1.024 40.783 42.059 -0.421 0.000 2.185 18 L HN 0.882 nan 8.230 nan 0.000 0.828 19 R N 0.454 120.948 120.500 -0.010 0.000 8.268 19 R HA 0.137 4.477 4.340 0.000 0.000 0.243 19 R C -1.607 174.686 176.300 -0.011 0.000 0.833 19 R CA 0.615 56.702 56.100 -0.022 0.000 2.008 19 R CB -0.402 29.881 30.300 -0.029 0.000 1.137 19 R HN 0.409 nan 8.270 nan 0.000 0.986 20 T N 1.271 115.813 114.554 -0.021 0.000 2.881 20 T HA 0.637 4.987 4.350 0.000 0.000 0.291 20 T C -0.135 174.554 174.700 -0.019 0.000 0.990 20 T CA -0.248 61.850 62.100 -0.004 0.000 0.976 20 T CB 1.813 70.686 68.868 0.009 0.000 0.970 20 T HN 0.656 nan 8.240 nan 0.000 0.438 21 T N -0.999 113.556 114.554 0.001 0.000 2.924 21 T HA 0.774 5.124 4.350 0.000 0.000 0.291 21 T C -0.129 174.602 174.700 0.052 0.000 1.045 21 T CA -0.951 61.154 62.100 0.008 0.000 1.015 21 T CB 1.691 70.564 68.868 0.008 0.000 1.103 21 T HN 0.817 nan 8.240 nan 0.000 0.496 22 T N -0.850 113.762 114.554 0.096 0.000 3.060 22 T HA 0.661 5.011 4.350 0.000 0.000 0.367 22 T C 0.974 175.741 174.700 0.111 0.000 1.229 22 T CA -0.016 62.147 62.100 0.105 0.000 1.104 22 T CB 0.195 69.143 68.868 0.133 0.000 1.083 22 T HN 1.773 nan 8.240 nan 0.000 0.524 23 G N 3.015 111.862 108.800 0.078 0.000 2.523 23 G HA2 -0.084 3.876 3.960 0.000 0.000 0.271 23 G HA3 -0.084 3.876 3.960 0.000 0.000 0.271 23 G C 0.945 175.892 174.900 0.078 0.000 1.146 23 G CA 0.067 45.211 45.100 0.073 0.000 0.961 23 G HN 1.652 nan 8.290 nan 0.000 0.549 24 A N -0.895 121.980 122.820 0.092 0.000 2.308 24 A HA 0.588 4.908 4.320 0.000 0.000 0.217 24 A C 0.652 178.306 177.584 0.115 0.000 1.216 24 A CA 1.183 53.270 52.037 0.083 0.000 0.864 24 A CB -0.010 19.034 19.000 0.072 0.000 0.902 24 A HN 1.479 nan 8.150 nan 0.000 0.499 25 Y N 0.553 120.860 120.300 0.012 0.000 2.313 25 Y HA 0.519 5.069 4.550 0.000 0.000 0.332 25 Y C -0.120 175.786 175.900 0.011 0.000 1.071 25 Y CA -1.307 56.799 58.100 0.010 0.000 1.169 25 Y CB 0.477 38.942 38.460 0.009 0.000 1.192 25 Y HN 0.134 nan 8.280 nan 0.000 0.487 26 I N 7.735 127.918 120.570 -0.646 0.000 2.294 26 I HA 0.163 4.333 4.170 0.000 0.000 0.295 26 I C 1.061 176.730 176.117 -0.748 0.000 1.098 26 I CA 0.054 61.057 61.300 -0.494 0.000 1.277 26 I CB 0.689 38.489 38.000 -0.334 0.000 1.434 26 I HN 0.910 nan 8.210 nan 0.000 0.498 27 A N 5.522 128.134 122.820 -0.347 0.000 1.930 27 A HA -0.097 4.223 4.320 0.000 0.000 0.217 27 A C 1.060 178.598 177.584 -0.078 0.000 1.175 27 A CA 1.397 53.376 52.037 -0.097 0.000 0.627 27 A CB -0.105 18.945 19.000 0.084 0.000 0.815 27 A HN 0.684 nan 8.150 nan 0.000 0.443 28 N N -1.338 117.310 118.700 -0.087 0.000 2.397 28 N HA 0.254 4.994 4.740 0.000 0.000 0.291 28 N C 0.177 175.647 175.510 -0.066 0.000 1.065 28 N CA -0.420 52.600 53.050 -0.051 0.000 0.884 28 N CB 1.464 39.945 38.487 -0.011 0.000 1.551 28 N HN 0.376 nan 8.380 nan 0.000 0.487 29 R N 1.152 121.615 120.500 -0.062 0.000 2.397 29 R HA 0.205 4.545 4.340 0.000 0.000 0.241 29 R C 0.305 176.585 176.300 -0.033 0.000 0.914 29 R CA 0.188 56.253 56.100 -0.058 0.000 1.071 29 R CB -0.071 30.186 30.300 -0.071 0.000 1.116 29 R HN 0.181 nan 8.270 nan 0.000 0.524 30 V N -1.349 118.554 119.914 -0.019 0.000 2.838 30 V HA 0.335 4.455 4.120 0.000 0.000 0.363 30 V C -0.246 175.852 176.094 0.007 0.000 1.324 30 V CA -0.721 61.576 62.300 -0.006 0.000 1.220 30 V CB 0.309 32.131 31.823 -0.003 0.000 1.328 30 V HN 0.019 nan 8.190 nan 0.000 0.595 31 T N 1.973 116.531 114.554 0.007 0.000 2.926 31 T HA 0.236 4.586 4.350 0.000 0.000 0.307 31 T C -0.220 174.500 174.700 0.033 0.000 1.059 31 T CA 0.744 62.856 62.100 0.020 0.000 1.122 31 T CB 1.092 69.971 68.868 0.018 0.000 0.972 31 T HN 0.670 nan 8.240 nan 0.000 0.545 32 D N 1.202 121.630 120.400 0.047 0.000 2.472 32 D HA 0.233 4.873 4.640 0.000 0.000 0.234 32 D C 0.464 176.813 176.300 0.080 0.000 1.088 32 D CA -0.615 53.427 54.000 0.070 0.000 0.882 32 D CB 0.616 41.466 40.800 0.084 0.000 1.037 32 D HN 0.364 nan 8.370 nan 0.000 0.520 33 K N 2.463 122.911 120.400 0.079 0.000 2.444 33 K HA 0.197 4.517 4.320 0.000 0.000 0.193 33 K C 0.297 176.967 176.600 0.117 0.000 1.024 33 K CA 0.088 56.424 56.287 0.082 0.000 1.077 33 K CB 0.499 33.035 32.500 0.061 0.000 0.833 33 K HN 0.347 nan 8.250 nan 0.000 0.517 34 L N 2.075 123.398 121.223 0.165 0.000 2.270 34 L HA 0.192 4.532 4.340 0.000 0.000 0.286 34 L C -0.319 176.760 176.870 0.348 0.000 1.059 34 L CA -0.306 54.701 54.840 0.278 0.000 0.839 34 L CB 0.982 43.213 42.059 0.287 0.000 1.221 34 L HN -0.060 nan 8.230 nan 0.000 0.431 35 T N 2.847 117.547 114.554 0.244 0.000 2.824 35 T HA 0.344 4.694 4.350 0.000 0.000 0.280 35 T C 0.010 174.580 174.700 -0.217 0.000 0.995 35 T CA -0.572 61.553 62.100 0.041 0.000 1.009 35 T CB 1.838 70.740 68.868 0.057 0.000 0.955 35 T HN 0.404 nan 8.240 nan 0.000 0.452 36 R N 2.520 122.592 120.500 -0.714 0.000 2.221 36 R HA 0.380 4.720 4.340 0.000 0.000 0.327 36 R C 0.887 176.905 176.300 -0.470 0.000 1.033 36 R CA -0.201 55.178 56.100 -1.202 0.000 0.887 36 R CB 0.656 29.991 30.300 -1.608 0.000 1.057 36 R HN 0.595 nan 8.270 nan 0.000 0.455 37 V N 0.534 120.297 119.914 -0.252 0.000 3.621 37 V HA 0.307 4.427 4.120 0.000 0.000 0.263 37 V C -0.000 176.123 176.094 0.048 0.000 1.272 37 V CA 0.326 62.606 62.300 -0.033 0.000 1.080 37 V CB -0.251 31.639 31.823 0.111 0.000 0.816 37 V HN 0.817 nan 8.190 nan 0.000 0.451 38 H N -1.348 117.656 119.070 -0.110 0.000 2.932 38 H HA 0.342 4.898 4.556 0.000 0.000 0.307 38 H C 0.315 175.663 175.328 0.034 0.000 1.391 38 H CA -0.050 55.985 56.048 -0.021 0.000 1.130 38 H CB 1.276 31.056 29.762 0.030 0.000 1.836 38 H HN -0.114 nan 8.280 nan 0.000 0.522 39 D N 0.822 121.013 120.400 -0.347 0.000 2.126 39 D HA -0.138 4.502 4.640 0.000 0.000 0.190 39 D C 0.142 176.623 176.300 0.302 0.000 1.001 39 D CA 1.623 55.608 54.000 -0.026 0.000 0.841 39 D CB 0.254 40.988 40.800 -0.110 0.000 0.949 39 D HN 0.343 nan 8.370 nan 0.000 0.446 40 K N -0.212 120.402 120.400 0.357 0.000 2.896 40 K HA 0.359 4.679 4.320 0.000 0.000 0.210 40 K C -0.417 176.461 176.600 0.463 0.000 1.116 40 K CA -0.072 56.472 56.287 0.427 0.000 1.050 40 K CB 1.254 33.965 32.500 0.352 0.000 0.812 40 K HN 0.051 nan 8.250 nan 0.000 0.462 41 I N 0.900 121.783 120.570 0.522 0.000 2.497 41 I HA 0.343 4.513 4.170 0.000 0.000 0.284 41 I C -1.146 175.245 176.117 0.457 0.000 1.060 41 I CA -0.795 60.762 61.300 0.429 0.000 1.071 41 I CB 0.903 39.071 38.000 0.279 0.000 1.216 41 I HN 0.003 nan 8.210 nan 0.000 0.442 42 W N 5.711 127.103 121.300 0.153 0.000 2.894 42 W HA 0.748 5.408 4.660 0.000 0.000 0.345 42 W C -0.279 176.300 176.519 0.101 0.000 1.152 42 W CA -0.822 56.603 57.345 0.134 0.000 1.089 42 W CB 1.407 30.932 29.460 0.108 0.000 1.454 42 W HN 0.550 nan 8.180 nan 0.000 0.589 43 C N -0.831 118.645 119.300 0.294 0.000 3.090 43 C HA 0.850 5.310 4.460 0.000 0.000 0.305 43 C C -0.763 174.291 174.990 0.107 0.000 1.292 43 C CA -1.116 57.959 59.018 0.095 0.000 1.482 43 C CB 0.773 28.442 27.740 -0.119 0.000 1.897 43 C HN 0.631 nan 8.230 nan 0.000 0.469 44 C N 2.136 121.456 119.300 0.033 0.000 2.303 44 C HA 0.713 5.173 4.460 0.000 0.000 0.326 44 C C 0.331 175.325 174.990 0.007 0.000 1.285 44 C CA -0.337 58.710 59.018 0.047 0.000 1.675 44 C CB 0.084 27.849 27.740 0.042 0.000 2.289 44 C HN 0.930 nan 8.230 nan 0.000 0.512 45 R N 2.206 122.726 120.500 0.033 0.000 2.294 45 R HA 0.618 4.958 4.340 0.000 0.000 0.319 45 R C -0.188 176.131 176.300 0.032 0.000 0.984 45 R CA 0.115 56.233 56.100 0.029 0.000 0.861 45 R CB 1.552 31.884 30.300 0.053 0.000 1.104 45 R HN 0.890 nan 8.270 nan 0.000 0.451 46 S N 1.111 116.827 115.700 0.026 0.000 2.549 46 S HA 0.893 5.363 4.470 0.000 0.000 0.280 46 S C 0.119 174.740 174.600 0.035 0.000 1.109 46 S CA -0.074 58.144 58.200 0.031 0.000 0.905 46 S CB 2.415 65.631 63.200 0.026 0.000 1.081 46 S HN 0.946 nan 8.310 nan 0.000 0.477 47 G N 1.254 110.076 108.800 0.036 0.000 2.428 47 G HA2 0.076 4.036 3.960 0.000 0.000 0.202 47 G HA3 0.076 4.036 3.960 0.000 0.000 0.202 47 G C -0.142 174.781 174.900 0.039 0.000 1.247 47 G CA -0.318 44.804 45.100 0.037 0.000 1.020 47 G HN 1.936 nan 8.290 nan 0.000 0.529 48 S N 0.772 116.495 115.700 0.040 0.000 2.525 48 S HA 0.489 4.959 4.470 0.000 0.000 0.285 48 S C 1.770 176.396 174.600 0.044 0.000 1.283 48 S CA 0.772 58.995 58.200 0.039 0.000 1.072 48 S CB 0.768 63.990 63.200 0.037 0.000 0.867 48 S HN 2.153 nan 8.310 nan 0.000 0.492 49 A N 5.923 128.768 122.820 0.042 0.000 1.877 49 A HA 0.089 4.409 4.320 0.000 0.000 0.216 49 A C 2.447 180.058 177.584 0.044 0.000 1.186 49 A CA 1.810 53.873 52.037 0.044 0.000 0.620 49 A CB -1.475 17.549 19.000 0.040 0.000 0.822 49 A HN 1.274 nan 8.150 nan 0.000 0.443 50 A N 0.117 122.960 122.820 0.039 0.000 1.883 50 A HA -0.229 4.091 4.320 0.000 0.000 0.217 50 A C 1.810 179.419 177.584 0.041 0.000 1.186 50 A CA 2.121 54.179 52.037 0.035 0.000 0.624 50 A CB -0.704 18.313 19.000 0.029 0.000 0.822 50 A HN 0.476 nan 8.150 nan 0.000 0.444 51 D N -0.494 119.932 120.400 0.044 0.000 2.078 51 D HA -0.129 4.511 4.640 0.000 0.000 0.193 51 D C 2.449 178.792 176.300 0.072 0.000 0.990 51 D CA 2.550 56.581 54.000 0.052 0.000 0.827 51 D CB -0.948 39.882 40.800 0.050 0.000 0.975 51 D HN 0.601 nan 8.370 nan 0.000 0.451 52 T N -1.080 113.520 114.554 0.077 0.000 2.720 52 T HA -0.214 4.136 4.350 0.000 0.000 0.268 52 T C 1.943 176.712 174.700 0.114 0.000 1.037 52 T CA 1.375 63.538 62.100 0.105 0.000 1.144 52 T CB -0.442 68.478 68.868 0.087 0.000 0.864 52 T HN 0.152 nan 8.240 nan 0.000 0.444 53 Q N 0.986 120.835 119.800 0.082 0.000 2.061 53 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 53 Q C 2.882 178.921 176.000 0.065 0.000 0.984 53 Q CA 1.634 57.479 55.803 0.071 0.000 0.846 53 Q CB -0.537 28.231 28.738 0.050 0.000 0.902 53 Q HN 0.748 nan 8.270 nan 0.000 0.421 54 A N 0.814 123.667 122.820 0.054 0.000 1.933 54 A HA -0.181 4.139 4.320 0.000 0.000 0.218 54 A C 1.996 179.610 177.584 0.051 0.000 1.175 54 A CA 1.126 53.187 52.037 0.040 0.000 0.628 54 A CB -0.623 18.396 19.000 0.031 0.000 0.814 54 A HN 0.308 nan 8.150 nan 0.000 0.444 55 I N -0.449 120.172 120.570 0.084 0.000 2.163 55 I HA -0.268 3.902 4.170 0.000 0.000 0.240 55 I C 3.057 179.217 176.117 0.072 0.000 1.081 55 I CA 1.224 62.584 61.300 0.099 0.000 1.353 55 I CB -0.800 37.315 38.000 0.192 0.000 1.054 55 I HN 0.382 nan 8.210 nan 0.000 0.407 56 A N 0.869 123.794 122.820 0.175 0.000 1.892 56 A HA -0.281 4.039 4.320 0.000 0.000 0.218 56 A C 1.917 179.524 177.584 0.038 0.000 1.188 56 A CA 2.350 54.491 52.037 0.172 0.000 0.631 56 A CB -0.780 18.354 19.000 0.223 0.000 0.822 56 A HN 0.376 nan 8.150 nan 0.000 0.447 57 D N -0.102 120.323 120.400 0.042 0.000 2.158 57 D HA -0.145 4.495 4.640 0.000 0.000 0.197 57 D C 1.806 178.124 176.300 0.031 0.000 0.995 57 D CA 1.112 55.127 54.000 0.024 0.000 0.846 57 D CB -0.240 40.569 40.800 0.015 0.000 0.941 57 D HN 0.447 nan 8.370 nan 0.000 0.456 58 I N 0.143 120.729 120.570 0.027 0.000 2.406 58 I HA -0.147 4.023 4.170 0.000 0.000 0.249 58 I C 2.326 178.528 176.117 0.141 0.000 1.122 58 I CA 0.461 61.811 61.300 0.083 0.000 1.431 58 I CB -0.439 37.615 38.000 0.089 0.000 1.087 58 I HN -0.067 nan 8.210 nan 0.000 0.424 59 V N 0.967 120.843 119.914 -0.063 0.000 2.287 59 V HA -0.341 3.779 4.120 0.000 0.000 0.248 59 V C 2.613 178.665 176.094 -0.070 0.000 1.053 59 V CA 2.180 64.352 62.300 -0.214 0.000 1.027 59 V CB -0.749 30.567 31.823 -0.846 0.000 0.646 59 V HN 0.493 nan 8.190 nan 0.000 0.447 60 Q N -0.842 118.932 119.800 -0.043 0.000 2.112 60 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 60 Q C 2.216 178.234 176.000 0.030 0.000 0.987 60 Q CA 2.675 58.481 55.803 0.005 0.000 0.858 60 Q CB -0.440 28.302 28.738 0.007 0.000 0.905 60 Q HN 0.796 nan 8.270 nan 0.000 0.420 61 Y N 0.124 120.392 120.300 -0.053 0.000 2.114 61 Y HA -0.291 4.260 4.550 0.000 0.000 0.284 61 Y C 2.141 177.995 175.900 -0.076 0.000 1.143 61 Y CA 2.227 60.274 58.100 -0.087 0.000 1.135 61 Y CB -0.630 37.735 38.460 -0.160 0.000 0.980 61 Y HN 0.275 nan 8.280 nan 0.000 0.499 62 H N 0.325 119.223 119.070 -0.285 0.000 2.387 62 H HA -0.144 4.412 4.556 0.000 0.000 0.299 62 H C 2.294 177.501 175.328 -0.202 0.000 1.099 62 H CA 2.113 57.973 56.048 -0.314 0.000 1.315 62 H CB -0.263 29.439 29.762 -0.100 0.000 1.380 62 H HN 0.418 nan 8.280 nan 0.000 0.513 63 L N 0.208 121.416 121.223 -0.025 0.000 2.179 63 L HA -0.092 4.248 4.340 0.000 0.000 0.208 63 L C 2.581 179.467 176.870 0.026 0.000 1.096 63 L CA 0.939 55.756 54.840 -0.038 0.000 0.779 63 L CB -0.308 41.692 42.059 -0.098 0.000 0.922 63 L HN 0.251 nan 8.230 nan 0.000 0.443 64 E N 0.829 121.022 120.200 -0.012 0.000 2.077 64 E HA -0.268 4.082 4.350 0.000 0.000 0.193 64 E C 2.209 178.774 176.600 -0.059 0.000 0.989 64 E CA 1.130 57.533 56.400 0.006 0.000 0.800 64 E CB 0.004 29.689 29.700 -0.026 0.000 0.746 64 E HN 0.268 nan 8.360 nan 0.000 0.452 65 L N 0.235 121.343 121.223 -0.192 0.000 2.072 65 L HA -0.108 4.232 4.340 0.000 0.000 0.205 65 L C 2.189 178.980 176.870 -0.132 0.000 1.079 65 L CA 1.792 56.504 54.840 -0.214 0.000 0.752 65 L CB -0.885 40.948 42.059 -0.378 0.000 0.906 65 L HN 0.308 nan 8.230 nan 0.000 0.436 66 Y N -0.086 120.130 120.300 -0.140 0.000 2.165 66 Y HA -0.322 4.228 4.550 0.000 0.000 0.286 66 Y C 2.334 178.181 175.900 -0.089 0.000 1.155 66 Y CA 2.485 60.564 58.100 -0.035 0.000 1.164 66 Y CB -0.444 38.040 38.460 0.040 0.000 0.978 66 Y HN 0.213 nan 8.280 nan 0.000 0.513 67 T N -0.517 114.145 114.554 0.179 0.000 2.674 67 T HA -0.210 4.140 4.350 0.000 0.000 0.265 67 T C 2.026 176.689 174.700 -0.062 0.000 1.039 67 T CA 1.774 63.945 62.100 0.119 0.000 1.150 67 T CB -0.583 68.396 68.868 0.185 0.000 0.864 67 T HN 0.368 nan 8.240 nan 0.000 0.427 68 S N 1.613 117.252 115.700 -0.102 0.000 2.392 68 S HA -0.218 4.252 4.470 0.000 0.000 0.232 68 S C 2.140 176.586 174.600 -0.258 0.000 1.041 68 S CA 1.463 59.576 58.200 -0.146 0.000 1.026 68 S CB -0.337 62.777 63.200 -0.142 0.000 0.845 68 S HN 0.635 nan 8.310 nan 0.000 0.465 69 Q N -1.500 118.005 119.800 -0.491 0.000 2.390 69 Q HA 0.207 4.547 4.340 0.000 0.000 0.216 69 Q C -0.064 175.458 176.000 -0.796 0.000 0.916 69 Q CA 0.478 55.811 55.803 -0.783 0.000 0.911 69 Q CB 0.287 28.216 28.738 -1.348 0.000 1.035 69 Q HN 0.587 nan 8.270 nan 0.000 0.541 73 T N 3.276 117.952 114.554 0.202 0.000 2.902 73 T HA 0.430 4.780 4.350 0.000 0.000 0.301 73 T C -1.926 172.867 174.700 0.155 0.000 1.012 73 T CA 0.050 62.257 62.100 0.178 0.000 1.151 73 T CB 1.025 69.996 68.868 0.170 0.000 0.946 73 T HN 0.469 nan 8.240 nan 0.000 0.542 74 P HA 0.268 nan 4.420 nan 0.000 0.282 74 P C -0.235 176.924 177.300 -0.236 0.000 1.249 74 P CA -0.651 62.220 63.100 -0.382 0.000 0.806 74 P CB 0.949 32.166 31.700 -0.804 0.000 0.984 75 S N 0.827 116.406 115.700 -0.202 0.000 2.645 75 S HA 0.152 4.622 4.470 0.000 0.000 0.266 75 S C 1.306 175.835 174.600 -0.118 0.000 1.258 75 S CA -0.109 58.026 58.200 -0.108 0.000 0.990 75 S CB -0.251 62.904 63.200 -0.075 0.000 0.967 75 S HN 0.454 nan 8.310 nan 0.000 0.556 76 T N 0.569 115.103 114.554 -0.033 0.000 2.821 76 T HA -0.069 4.281 4.350 0.000 0.000 0.267 76 T C 1.655 176.259 174.700 -0.159 0.000 1.046 76 T CA 1.517 63.625 62.100 0.013 0.000 1.139 76 T CB -0.513 68.460 68.868 0.176 0.000 0.871 76 T HN 0.811 nan 8.240 nan 0.000 0.454 77 E N 0.504 120.592 120.200 -0.187 0.000 2.118 77 E HA -0.170 4.180 4.350 0.000 0.000 0.195 77 E C 2.040 178.417 176.600 -0.372 0.000 0.992 77 E CA 1.364 57.505 56.400 -0.431 0.000 0.804 77 E CB -0.044 29.569 29.700 -0.145 0.000 0.741 77 E HN 0.377 nan 8.360 nan 0.000 0.458 78 T N 0.424 114.819 114.554 -0.265 0.000 2.777 78 T HA -0.107 4.243 4.350 0.000 0.000 0.266 78 T C 1.821 176.364 174.700 -0.261 0.000 1.040 78 T CA 1.228 63.163 62.100 -0.276 0.000 1.141 78 T CB -0.260 68.379 68.868 -0.382 0.000 0.868 78 T HN 0.336 nan 8.240 nan 0.000 0.444 79 A N 1.529 124.215 122.820 -0.225 0.000 1.877 79 A HA 0.119 4.439 4.320 0.000 0.000 0.216 79 A C 2.640 180.239 177.584 0.024 0.000 1.186 79 A CA 1.879 53.855 52.037 -0.102 0.000 0.620 79 A CB -1.132 17.869 19.000 0.003 0.000 0.822 79 A HN 0.505 nan 8.150 nan 0.000 0.443 80 A N -0.895 121.858 122.820 -0.112 0.000 1.972 80 A HA -0.089 4.231 4.320 0.000 0.000 0.219 80 A C 2.445 179.984 177.584 -0.075 0.000 1.169 80 A CA 2.117 54.093 52.037 -0.102 0.000 0.635 80 A CB -0.837 17.835 19.000 -0.546 0.000 0.810 80 A HN 0.574 nan 8.150 nan 0.000 0.446 81 S N -0.659 114.939 115.700 -0.169 0.000 2.368 81 S HA -0.113 4.357 4.470 0.000 0.000 0.224 81 S C 1.881 176.422 174.600 -0.097 0.000 1.029 81 S CA 1.589 59.707 58.200 -0.137 0.000 0.988 81 S CB -0.414 62.688 63.200 -0.163 0.000 0.838 81 S HN 0.299 nan 8.310 nan 0.000 0.462 82 V N 1.058 120.893 119.914 -0.131 0.000 2.427 82 V HA -0.068 4.052 4.120 0.000 0.000 0.248 82 V C 2.062 178.073 176.094 -0.139 0.000 1.051 82 V CA 1.693 63.877 62.300 -0.194 0.000 1.048 82 V CB -0.868 30.782 31.823 -0.288 0.000 0.666 82 V HN 0.460 nan 8.190 nan 0.000 0.456 83 F N 0.851 120.759 119.950 -0.070 0.000 2.102 83 F HA -0.152 4.375 4.527 0.000 0.000 0.298 83 F C 2.527 178.320 175.800 -0.012 0.000 1.105 83 F CA 2.103 60.089 58.000 -0.024 0.000 1.239 83 F CB -0.496 38.496 39.000 -0.013 0.000 0.991 83 F HN 0.036 nan 8.300 nan 0.000 0.474 84 K N 0.748 121.252 120.400 0.173 0.000 2.032 84 K HA -0.258 4.062 4.320 0.000 0.000 0.209 84 K C 1.998 178.653 176.600 0.091 0.000 1.048 84 K CA 1.952 58.296 56.287 0.096 0.000 0.927 84 K CB -0.430 32.073 32.500 0.004 0.000 0.712 84 K HN 0.143 nan 8.250 nan 0.000 0.441 85 E N 1.042 121.263 120.200 0.036 0.000 2.070 85 E HA -0.144 4.206 4.350 0.000 0.000 0.197 85 E C 2.180 178.829 176.600 0.081 0.000 1.004 85 E CA 1.547 57.972 56.400 0.042 0.000 0.805 85 E CB -0.320 29.359 29.700 -0.035 0.000 0.744 85 E HN 0.379 nan 8.360 nan 0.000 0.451 86 L N -0.690 120.563 121.223 0.049 0.000 2.017 86 L HA -0.241 4.099 4.340 0.000 0.000 0.208 86 L C 2.619 179.547 176.870 0.096 0.000 1.073 86 L CA 1.296 56.172 54.840 0.060 0.000 0.745 86 L CB -0.456 41.627 42.059 0.040 0.000 0.894 86 L HN 0.289 nan 8.230 nan 0.000 0.432 87 C N -1.563 117.818 119.300 0.136 0.000 2.435 87 C HA -0.196 4.264 4.460 0.000 0.000 0.279 87 C C 2.678 177.754 174.990 0.143 0.000 1.321 87 C CA 0.445 59.546 59.018 0.138 0.000 1.752 87 C CB -0.802 27.033 27.740 0.158 0.000 1.959 87 C HN 0.524 nan 8.230 nan 0.000 0.500 88 Y N 1.728 122.047 120.300 0.031 0.000 2.201 88 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 88 Y C 2.417 178.326 175.900 0.015 0.000 1.119 88 Y CA 1.676 59.787 58.100 0.019 0.000 1.127 88 Y CB -0.262 38.203 38.460 0.008 0.000 1.019 88 Y HN 0.088 nan 8.280 nan 0.000 0.514 89 E N 0.612 120.834 120.200 0.038 0.000 2.267 89 E HA -0.156 4.194 4.350 0.000 0.000 0.197 89 E C 0.499 177.045 176.600 -0.090 0.000 0.998 89 E CA 1.204 57.569 56.400 -0.058 0.000 0.830 89 E CB -0.204 29.527 29.700 0.051 0.000 0.751 89 E HN 0.457 nan 8.360 nan 0.000 0.491 90 N N -0.234 118.437 118.700 -0.049 0.000 2.351 90 N HA 0.016 4.756 4.740 0.000 0.000 0.254 90 N C 0.575 176.062 175.510 -0.038 0.000 1.241 90 N CA 0.060 53.089 53.050 -0.035 0.000 0.883 90 N CB 0.623 39.112 38.487 0.003 0.000 1.202 90 N HN 0.234 nan 8.380 nan 0.000 0.512 91 K N -0.375 119.977 120.400 -0.081 0.000 2.160 91 K HA -0.089 4.231 4.320 0.000 0.000 0.206 91 K C 0.336 176.912 176.600 -0.039 0.000 1.047 91 K CA 0.934 57.188 56.287 -0.055 0.000 0.930 91 K CB 0.093 32.532 32.500 -0.102 0.000 0.720 91 K HN -0.058 nan 8.250 nan 0.000 0.450 95 L N 0.607 121.838 121.223 0.014 0.000 2.354 95 L HA 0.617 4.957 4.340 0.000 0.000 0.264 95 L C -0.337 176.551 176.870 0.030 0.000 1.008 95 L CA -0.405 54.452 54.840 0.028 0.000 0.819 95 L CB 2.449 44.532 42.059 0.041 0.000 1.339 95 L HN -0.153 nan 8.230 nan 0.000 0.420 96 T N 1.539 116.115 114.554 0.036 0.000 3.305 96 T HA 0.597 4.947 4.350 0.000 0.000 0.348 96 T C -0.592 174.135 174.700 0.044 0.000 1.394 96 T CA -0.397 61.725 62.100 0.036 0.000 1.549 96 T CB 0.868 69.754 68.868 0.031 0.000 0.962 96 T HN 0.580 nan 8.240 nan 0.000 0.609 97 A N 1.179 124.030 122.820 0.052 0.000 2.359 97 A HA 0.860 5.180 4.320 0.000 0.000 0.303 97 A C 0.175 177.790 177.584 0.051 0.000 1.066 97 A CA -0.902 51.170 52.037 0.058 0.000 0.730 97 A CB 1.338 20.387 19.000 0.081 0.000 1.211 97 A HN 0.662 nan 8.150 nan 0.000 0.439 98 G N 1.985 110.806 108.800 0.036 0.000 2.744 98 G HA2 0.564 4.524 3.960 0.000 0.000 0.309 98 G HA3 0.564 4.524 3.960 0.000 0.000 0.309 98 G C -0.768 174.131 174.900 -0.001 0.000 1.328 98 G CA -0.217 44.899 45.100 0.026 0.000 1.034 98 G HN 0.628 nan 8.290 nan 0.000 0.518 99 I N 2.240 122.789 120.570 -0.035 0.000 2.493 99 I HA 0.445 4.615 4.170 0.000 0.000 0.298 99 I C -0.235 175.802 176.117 -0.133 0.000 0.998 99 I CA -0.894 60.330 61.300 -0.127 0.000 1.137 99 I CB 2.371 40.198 38.000 -0.288 0.000 1.310 99 I HN 0.203 nan 8.210 nan 0.000 0.445 100 I N 6.184 126.681 120.570 -0.123 0.000 2.362 100 I HA 0.330 4.500 4.170 0.000 0.000 0.289 100 I C -0.646 175.419 176.117 -0.086 0.000 0.994 100 I CA -0.804 60.456 61.300 -0.066 0.000 1.158 100 I CB 1.770 39.763 38.000 -0.011 0.000 1.315 100 I HN 0.156 nan 8.210 nan 0.000 0.451 101 V N 5.870 125.760 119.914 -0.039 0.000 2.394 101 V HA 0.682 4.802 4.120 0.000 0.000 0.282 101 V C 0.267 176.460 176.094 0.164 0.000 1.031 101 V CA -0.397 61.918 62.300 0.025 0.000 0.881 101 V CB 1.326 33.173 31.823 0.041 0.000 0.982 101 V HN 0.835 nan 8.190 nan 0.000 0.451 102 A N 3.746 126.677 122.820 0.185 0.000 2.393 102 A HA 0.983 5.303 4.320 0.000 0.000 0.306 102 A C -0.045 177.686 177.584 0.245 0.000 1.050 102 A CA -0.089 52.068 52.037 0.200 0.000 0.724 102 A CB 1.907 21.008 19.000 0.169 0.000 1.248 102 A HN 1.161 nan 8.150 nan 0.000 0.424 103 G N -0.339 108.596 108.800 0.225 0.000 2.704 103 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 103 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 103 G C -1.983 173.038 174.900 0.201 0.000 1.421 103 G CA -0.456 44.788 45.100 0.240 0.000 0.870 103 G HN 1.040 nan 8.290 nan 0.000 0.492 104 Y N 1.256 121.626 120.300 0.116 0.000 2.328 104 Y HA 0.566 5.116 4.550 0.000 0.000 0.337 104 Y C 0.124 176.068 175.900 0.073 0.000 0.966 104 Y CA -0.426 57.713 58.100 0.065 0.000 1.136 104 Y CB 2.154 40.637 38.460 0.038 0.000 1.170 104 Y HN 0.744 nan 8.280 nan 0.000 0.470 105 D N 1.541 121.436 120.400 -0.841 0.000 3.361 105 D HA 0.110 4.750 4.640 0.000 0.000 0.202 105 D C 0.279 176.050 176.300 -0.881 0.000 1.208 105 D CA 0.723 54.380 54.000 -0.572 0.000 1.397 105 D CB 0.231 40.882 40.800 -0.249 0.000 0.948 105 D HN 0.610 nan 8.370 nan 0.000 0.167 106 N N 0.675 119.289 118.700 -0.144 0.000 2.602 106 N HA -0.377 4.363 4.740 0.000 0.000 0.242 106 N C 0.664 176.075 175.510 -0.165 0.000 1.200 106 N CA 1.764 54.741 53.050 -0.122 0.000 0.848 106 N CB -0.575 37.861 38.487 -0.085 0.000 1.195 106 N HN 0.650 nan 8.380 nan 0.000 0.585 107 K N -1.474 118.752 120.400 -0.290 0.000 2.679 107 K HA -0.236 4.084 4.320 0.000 0.000 0.152 107 K C 0.282 176.724 176.600 -0.264 0.000 1.072 107 K CA 1.915 58.050 56.287 -0.253 0.000 0.373 107 K CB -1.616 30.834 32.500 -0.083 0.000 0.710 107 K HN 0.301 nan 8.250 nan 0.000 0.730 108 G N 1.282 110.034 108.800 -0.080 0.000 2.416 108 G HA2 0.592 4.552 3.960 0.000 0.000 0.329 108 G HA3 0.592 4.552 3.960 0.000 0.000 0.329 108 G C -1.344 173.548 174.900 -0.013 0.000 1.173 108 G CA -0.384 44.712 45.100 -0.006 0.000 0.929 108 G HN 0.465 nan 8.290 nan 0.000 0.475 109 E N -0.045 120.165 120.200 0.017 0.000 2.343 109 E HA 0.590 4.940 4.350 0.000 0.000 0.270 109 E C -1.349 175.231 176.600 -0.033 0.000 0.895 109 E CA -0.843 55.532 56.400 -0.040 0.000 0.767 109 E CB 3.227 32.932 29.700 0.008 0.000 1.248 109 E HN 0.234 nan 8.360 nan 0.000 0.440 110 V N 2.579 122.364 119.914 -0.216 0.000 2.569 110 V HA 0.340 4.460 4.120 0.000 0.000 0.301 110 V C -1.672 174.218 176.094 -0.341 0.000 1.044 110 V CA -0.770 61.449 62.300 -0.134 0.000 0.874 110 V CB 1.013 32.807 31.823 -0.048 0.000 1.002 110 V HN 0.566 nan 8.190 nan 0.000 0.424 111 Y N 1.775 122.076 120.300 0.001 0.000 2.376 111 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 111 Y C 0.460 176.348 175.900 -0.020 0.000 0.965 111 Y CA -0.600 57.495 58.100 -0.008 0.000 1.078 111 Y CB 2.301 40.755 38.460 -0.010 0.000 1.193 111 Y HN 0.506 nan 8.280 nan 0.000 0.452 112 T N 4.505 119.138 114.554 0.133 0.000 2.779 112 T HA 0.628 4.978 4.350 0.000 0.000 0.280 112 T C -0.950 173.828 174.700 0.129 0.000 0.987 112 T CA -0.453 61.699 62.100 0.086 0.000 0.966 112 T CB 0.056 68.948 68.868 0.040 0.000 0.933 112 T HN 0.415 nan 8.240 nan 0.000 0.442 113 I N 9.404 130.016 120.570 0.070 0.000 2.388 113 I HA 0.355 4.525 4.170 0.000 0.000 0.281 113 I C -1.885 174.282 176.117 0.085 0.000 1.046 113 I CA -2.140 59.209 61.300 0.081 0.000 1.187 113 I CB 1.571 39.598 38.000 0.045 0.000 1.351 113 I HN 0.460 nan 8.210 nan 0.000 0.472 114 P HA 0.156 nan 4.420 nan 0.000 0.289 114 P C 1.062 178.415 177.300 0.088 0.000 1.299 114 P CA -0.524 62.632 63.100 0.093 0.000 0.766 114 P CB 1.179 32.936 31.700 0.096 0.000 1.226 115 L N 0.417 121.681 121.223 0.068 0.000 2.051 115 L HA -0.157 4.183 4.340 0.000 0.000 0.214 115 L C 2.739 179.655 176.870 0.077 0.000 1.076 115 L CA 2.685 57.562 54.840 0.063 0.000 0.758 115 L CB -2.066 40.019 42.059 0.044 0.000 0.890 115 L HN 0.599 nan 8.230 nan 0.000 0.433 116 G N -2.077 106.780 108.800 0.094 0.000 2.448 116 G HA2 0.116 4.076 3.960 0.000 0.000 0.219 116 G HA3 0.116 4.076 3.960 0.000 0.000 0.219 116 G C 1.228 176.233 174.900 0.175 0.000 1.127 116 G CA 0.821 45.991 45.100 0.117 0.000 0.766 116 G HN 0.731 nan 8.290 nan 0.000 0.552 117 G N -0.907 107.996 108.800 0.172 0.000 2.143 117 G HA2 -0.085 3.875 3.960 0.000 0.000 0.175 117 G HA3 -0.085 3.875 3.960 0.000 0.000 0.175 117 G C 0.439 175.426 174.900 0.145 0.000 1.004 117 G CA 0.636 45.866 45.100 0.216 0.000 0.671 117 G HN 1.393 nan 8.290 nan 0.000 0.512 118 S N -0.914 114.840 115.700 0.091 0.000 2.669 118 S HA 0.838 5.308 4.470 0.000 0.000 0.270 118 S C 0.169 174.677 174.600 -0.153 0.000 1.225 118 S CA -0.134 58.031 58.200 -0.058 0.000 0.991 118 S CB 2.550 65.752 63.200 0.003 0.000 0.987 118 S HN 1.365 nan 8.310 nan 0.000 0.552 119 V N 0.873 120.562 119.914 -0.375 0.000 2.680 119 V HA 0.601 4.721 4.120 0.000 0.000 0.309 119 V C -0.835 174.890 176.094 -0.614 0.000 1.052 119 V CA -0.728 61.397 62.300 -0.292 0.000 0.908 119 V CB 1.372 33.124 31.823 -0.118 0.000 1.001 119 V HN 0.992 nan 8.190 nan 0.000 0.431 120 H N 2.274 121.386 119.070 0.069 0.000 2.934 120 H HA 0.418 4.974 4.556 0.000 0.000 0.340 120 H C -0.928 174.400 175.328 0.000 0.000 1.008 120 H CA -0.684 55.378 56.048 0.024 0.000 1.317 120 H CB 2.485 32.238 29.762 -0.016 0.000 1.670 120 H HN 0.705 nan 8.280 nan 0.000 0.516 121 K N 4.364 124.781 120.400 0.028 0.000 2.227 121 K HA 0.565 4.885 4.320 0.000 0.000 0.280 121 K C -0.983 175.513 176.600 -0.173 0.000 1.041 121 K CA -0.333 55.813 56.287 -0.235 0.000 0.905 121 K CB 0.665 32.978 32.500 -0.312 0.000 1.068 121 K HN 0.465 nan 8.250 nan 0.000 0.470 122 L N 4.433 125.523 121.223 -0.222 0.000 2.403 122 L HA 0.410 4.750 4.340 0.000 0.000 0.253 122 L C -2.039 174.734 176.870 -0.161 0.000 1.045 122 L CA -2.233 52.497 54.840 -0.183 0.000 0.845 122 L CB 2.086 44.003 42.059 -0.237 0.000 1.447 122 L HN 0.470 nan 8.230 nan 0.000 0.411 123 P HA -0.045 nan 4.420 nan 0.000 0.221 123 P C -1.277 176.026 177.300 0.004 0.000 1.150 123 P CA 1.104 64.213 63.100 0.016 0.000 0.800 123 P CB 0.141 31.920 31.700 0.132 0.000 0.787 124 Y N -3.854 116.244 120.300 -0.337 0.000 2.662 124 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 124 Y C -2.053 173.714 175.900 -0.223 0.000 1.185 124 Y CA -1.894 56.037 58.100 -0.281 0.000 1.074 124 Y CB 0.401 38.580 38.460 -0.469 0.000 1.330 124 Y HN -0.131 nan 8.280 nan 0.000 0.458 125 A N 2.606 125.280 122.820 -0.243 0.000 2.572 125 A HA 0.856 5.176 4.320 0.000 0.000 0.295 125 A C -1.519 175.992 177.584 -0.122 0.000 1.072 125 A CA -0.544 51.300 52.037 -0.321 0.000 0.691 125 A CB 1.436 20.322 19.000 -0.190 0.000 1.291 125 A HN 1.366 nan 8.150 nan 0.000 0.404 126 I N -1.849 118.614 120.570 -0.179 0.000 2.730 126 I HA 0.988 5.158 4.170 0.000 0.000 0.298 126 I C -0.240 175.819 176.117 -0.097 0.000 1.089 126 I CA -0.930 60.300 61.300 -0.116 0.000 1.041 126 I CB 2.122 40.020 38.000 -0.171 0.000 1.235 126 I HN 1.155 nan 8.210 nan 0.000 0.423 127 A N 2.878 125.676 122.820 -0.036 0.000 2.515 127 A HA 0.990 5.310 4.320 0.000 0.000 0.299 127 A C -0.174 177.423 177.584 0.023 0.000 1.179 127 A CA -0.398 51.642 52.037 0.005 0.000 0.656 127 A CB 0.745 19.748 19.000 0.005 0.000 1.306 127 A HN 2.371 nan 8.150 nan 0.000 0.459 128 G N -1.148 107.671 108.800 0.032 0.000 2.699 128 G HA2 0.266 4.226 3.960 0.000 0.000 0.686 128 G HA3 0.266 4.226 3.960 0.000 0.000 0.686 128 G C 0.824 175.747 174.900 0.039 0.000 1.301 128 G CA 0.450 45.572 45.100 0.037 0.000 0.816 128 G HN 2.279 nan 8.290 nan 0.000 0.595 129 S N -0.461 115.266 115.700 0.044 0.000 2.365 129 S HA -0.068 4.402 4.470 0.000 0.000 0.225 129 S C 2.624 177.251 174.600 0.044 0.000 1.039 129 S CA 2.341 60.566 58.200 0.041 0.000 1.033 129 S CB -0.774 62.471 63.200 0.076 0.000 0.887 129 S HN 2.287 nan 8.310 nan 0.000 0.447 130 G N 1.628 110.506 108.800 0.129 0.000 2.471 130 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 130 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 130 G C 1.663 176.666 174.900 0.173 0.000 1.125 130 G CA 1.086 46.336 45.100 0.250 0.000 0.775 130 G HN 0.798 nan 8.290 nan 0.000 0.548 131 S N 1.383 117.132 115.700 0.082 0.000 2.387 131 S HA -0.248 4.222 4.470 0.000 0.000 0.230 131 S C 2.452 177.163 174.600 0.186 0.000 1.035 131 S CA 2.330 60.576 58.200 0.077 0.000 1.014 131 S CB -1.257 61.973 63.200 0.050 0.000 0.836 131 S HN 0.560 nan 8.310 nan 0.000 0.466 132 T N -0.704 113.880 114.554 0.049 0.000 2.803 132 T HA -0.079 4.271 4.350 0.000 0.000 0.269 132 T C 1.332 176.002 174.700 -0.050 0.000 1.052 132 T CA 1.210 63.278 62.100 -0.053 0.000 1.136 132 T CB -0.944 67.629 68.868 -0.491 0.000 0.864 132 T HN 0.414 nan 8.240 nan 0.000 0.467 133 F N 1.853 121.912 119.950 0.182 0.000 2.661 133 F HA 0.355 4.882 4.527 0.000 0.000 0.298 133 F C 1.870 177.756 175.800 0.143 0.000 1.137 133 F CA -0.514 57.551 58.000 0.109 0.000 1.454 133 F CB -0.451 38.619 39.000 0.117 0.000 1.103 133 F HN 0.368 nan 8.300 nan 0.000 0.577 134 I N -5.098 115.662 120.570 0.317 0.000 3.936 134 I HA 0.177 4.347 4.170 0.000 0.000 0.330 134 I C 1.161 177.413 176.117 0.225 0.000 1.509 134 I CA -0.201 61.256 61.300 0.262 0.000 1.126 134 I CB -0.752 37.355 38.000 0.180 0.000 1.115 134 I HN -0.085 nan 8.210 nan 0.000 0.424 135 Y N 2.617 122.999 120.300 0.137 0.000 2.089 135 Y HA -0.067 4.483 4.550 0.000 0.000 0.282 135 Y C 2.759 178.749 175.900 0.151 0.000 1.139 135 Y CA 2.399 60.572 58.100 0.121 0.000 1.123 135 Y CB -0.492 37.996 38.460 0.047 0.000 0.980 135 Y HN 0.309 nan 8.280 nan 0.000 0.493 136 G N -1.203 107.775 108.800 0.296 0.000 2.459 136 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 136 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 136 G C 1.532 176.551 174.900 0.199 0.000 1.183 136 G CA 1.198 46.423 45.100 0.208 0.000 0.776 136 G HN 0.481 nan 8.290 nan 0.000 0.552 137 Y N 0.952 121.340 120.300 0.147 0.000 2.081 137 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 137 Y C 2.949 178.966 175.900 0.195 0.000 1.163 137 Y CA 1.747 59.936 58.100 0.149 0.000 1.135 137 Y CB -0.627 37.916 38.460 0.139 0.000 0.970 137 Y HN 0.257 nan 8.280 nan 0.000 0.498 138 C N -0.002 119.454 119.300 0.259 0.000 2.440 138 C HA -0.150 4.310 4.460 0.000 0.000 0.278 138 C C 2.450 177.588 174.990 0.247 0.000 1.295 138 C CA 1.449 60.653 59.018 0.310 0.000 1.738 138 C CB -1.256 26.685 27.740 0.335 0.000 1.987 138 C HN 0.703 nan 8.230 nan 0.000 0.492 139 D N 0.367 120.895 120.400 0.213 0.000 2.219 139 D HA -0.097 4.543 4.640 0.000 0.000 0.205 139 D C 2.111 178.466 176.300 0.091 0.000 0.970 139 D CA 1.003 55.122 54.000 0.198 0.000 0.851 139 D CB 0.034 40.941 40.800 0.178 0.000 0.943 139 D HN 0.286 nan 8.370 nan 0.000 0.488 140 K N -0.297 120.107 120.400 0.008 0.000 2.393 140 K HA 0.124 4.444 4.320 0.000 0.000 0.193 140 K C 0.536 177.043 176.600 -0.154 0.000 1.026 140 K CA 0.301 56.550 56.287 -0.063 0.000 1.064 140 K CB 0.302 32.760 32.500 -0.069 0.000 0.833 140 K HN 0.178 nan 8.250 nan 0.000 0.521 141 N N -0.573 118.008 118.700 -0.197 0.000 2.159 141 N HA 0.061 4.801 4.740 0.000 0.000 0.217 141 N C -0.470 174.767 175.510 -0.455 0.000 1.223 141 N CA -0.278 52.611 53.050 -0.267 0.000 0.896 141 N CB 0.432 38.731 38.487 -0.314 0.000 1.064 141 N HN -0.021 nan 8.380 nan 0.000 0.518 142 F N 1.764 121.348 119.950 -0.611 0.000 2.389 142 F HA 0.492 5.019 4.527 0.000 0.000 0.337 142 F C 0.083 175.571 175.800 -0.520 0.000 1.112 142 F CA -0.418 56.999 58.000 -0.972 0.000 1.192 142 F CB 0.620 39.035 39.000 -0.975 0.000 1.185 142 F HN -0.256 nan 8.300 nan 0.000 0.552 143 R N 3.602 123.071 120.500 -1.718 0.000 2.698 143 R HA 0.240 4.580 4.340 0.000 0.000 0.275 143 R C -1.220 174.240 176.300 -1.400 0.000 1.001 143 R CA -0.984 54.436 56.100 -1.133 0.000 0.896 143 R CB 2.167 32.089 30.300 -0.629 0.000 1.218 143 R HN 0.697 nan 8.270 nan 0.000 0.462 144 E N 1.099 120.870 120.200 -0.715 0.000 2.331 144 E HA 0.110 4.460 4.350 0.000 0.000 0.272 144 E C -0.527 175.950 176.600 -0.206 0.000 1.036 144 E CA -0.089 56.104 56.400 -0.346 0.000 0.864 144 E CB 0.594 30.256 29.700 -0.063 0.000 1.035 144 E HN 0.560 nan 8.360 nan 0.000 0.408 145 N N 1.615 120.274 118.700 -0.069 0.000 2.758 145 N HA -0.206 4.534 4.740 0.000 0.000 0.248 145 N C -0.607 174.901 175.510 -0.003 0.000 1.076 145 N CA -0.056 52.993 53.050 -0.002 0.000 0.696 145 N CB -0.951 37.525 38.487 -0.018 0.000 0.979 145 N HN 0.395 nan 8.380 nan 0.000 0.550 146 M N 0.121 119.710 119.600 -0.018 0.000 2.114 146 M HA 0.214 4.694 4.480 0.000 0.000 0.293 146 M C 1.243 177.595 176.300 0.087 0.000 1.201 146 M CA -0.070 55.198 55.300 -0.053 0.000 1.107 146 M CB 0.517 33.017 32.600 -0.167 0.000 1.405 146 M HN 0.278 nan 8.290 nan 0.000 0.486 147 S N -0.588 115.108 115.700 -0.007 0.000 2.707 147 S HA 0.290 4.760 4.470 0.000 0.000 0.276 147 S C 0.703 175.146 174.600 -0.261 0.000 1.179 147 S CA -0.879 57.332 58.200 0.018 0.000 0.992 147 S CB 1.341 64.536 63.200 -0.009 0.000 1.030 147 S HN 0.770 nan 8.310 nan 0.000 0.554 148 K N 0.861 121.081 120.400 -0.300 0.000 2.044 148 K HA -0.237 4.083 4.320 0.000 0.000 0.210 148 K C 1.786 178.172 176.600 -0.356 0.000 1.049 148 K CA 2.179 58.114 56.287 -0.587 0.000 0.927 148 K CB -0.491 31.881 32.500 -0.215 0.000 0.713 148 K HN 0.794 nan 8.250 nan 0.000 0.443 149 E N 0.618 120.710 120.200 -0.181 0.000 2.038 149 E HA -0.206 4.144 4.350 0.000 0.000 0.195 149 E C 2.031 178.569 176.600 -0.104 0.000 1.000 149 E CA 1.782 58.115 56.400 -0.113 0.000 0.803 149 E CB -0.117 29.544 29.700 -0.066 0.000 0.750 149 E HN 0.437 nan 8.360 nan 0.000 0.448 150 E N 0.426 120.556 120.200 -0.116 0.000 2.058 150 E HA -0.179 4.171 4.350 0.000 0.000 0.194 150 E C 2.228 178.786 176.600 -0.070 0.000 0.997 150 E CA 1.636 57.980 56.400 -0.094 0.000 0.801 150 E CB -0.235 29.393 29.700 -0.119 0.000 0.746 150 E HN 0.225 nan 8.360 nan 0.000 0.450 151 T N 1.045 115.505 114.554 -0.157 0.000 2.708 151 T HA -0.124 4.226 4.350 0.000 0.000 0.266 151 T C 2.152 176.855 174.700 0.005 0.000 1.037 151 T CA 1.086 63.134 62.100 -0.086 0.000 1.146 151 T CB -0.267 68.391 68.868 -0.350 0.000 0.865 151 T HN -0.028 nan 8.240 nan 0.000 0.435 152 V N 2.020 121.877 119.914 -0.095 0.000 2.392 152 V HA -0.189 3.931 4.120 0.000 0.000 0.249 152 V C 2.312 178.434 176.094 0.045 0.000 1.059 152 V CA 1.757 64.035 62.300 -0.038 0.000 1.051 152 V CB -0.588 31.192 31.823 -0.071 0.000 0.658 152 V HN 0.420 nan 8.190 nan 0.000 0.455 153 D N -0.642 119.804 120.400 0.076 0.000 2.097 153 D HA -0.152 4.488 4.640 0.000 0.000 0.197 153 D C 1.852 178.328 176.300 0.294 0.000 0.984 153 D CA 1.142 55.251 54.000 0.181 0.000 0.826 153 D CB -0.340 40.525 40.800 0.108 0.000 0.973 153 D HN 0.434 nan 8.370 nan 0.000 0.460 154 F N 1.400 121.384 119.950 0.056 0.000 2.095 154 F HA -0.162 4.365 4.527 0.000 0.000 0.298 154 F C 2.105 178.000 175.800 0.158 0.000 1.104 154 F CA 1.174 59.228 58.000 0.090 0.000 1.232 154 F CB -0.484 38.525 39.000 0.014 0.000 0.987 154 F HN -0.110 nan 8.300 nan 0.000 0.475 155 I N 0.228 120.779 120.570 -0.031 0.000 2.252 155 I HA -0.284 3.886 4.170 0.000 0.000 0.245 155 I C 2.523 178.587 176.117 -0.087 0.000 1.102 155 I CA 1.602 62.810 61.300 -0.152 0.000 1.385 155 I CB -0.496 37.488 38.000 -0.026 0.000 1.064 155 I HN 0.101 nan 8.210 nan 0.000 0.414 156 K N -0.002 120.398 120.400 0.001 0.000 2.147 156 K HA -0.225 4.095 4.320 0.000 0.000 0.205 156 K C 2.042 178.581 176.600 -0.102 0.000 1.049 156 K CA 1.615 57.879 56.287 -0.038 0.000 0.936 156 K CB -0.023 32.465 32.500 -0.020 0.000 0.722 156 K HN 0.349 nan 8.250 nan 0.000 0.446 157 H N -0.751 118.269 119.070 -0.084 0.000 2.343 157 H HA 0.066 4.622 4.556 0.000 0.000 0.303 157 H C 2.208 177.363 175.328 -0.290 0.000 1.068 157 H CA 1.646 57.614 56.048 -0.134 0.000 1.359 157 H CB -0.055 29.712 29.762 0.008 0.000 1.402 157 H HN 0.099 nan 8.280 nan 0.000 0.515 158 S N 0.395 116.010 115.700 -0.143 0.000 2.351 158 S HA -0.138 4.332 4.470 0.000 0.000 0.220 158 S C 2.235 176.747 174.600 -0.147 0.000 1.035 158 S CA 1.259 59.334 58.200 -0.209 0.000 1.031 158 S CB -0.419 62.618 63.200 -0.272 0.000 0.928 158 S HN 0.257 nan 8.310 nan 0.000 0.433 159 L N 1.823 122.972 121.223 -0.122 0.000 2.131 159 L HA -0.111 4.229 4.340 0.000 0.000 0.210 159 L C 2.757 179.576 176.870 -0.085 0.000 1.092 159 L CA 1.425 56.219 54.840 -0.075 0.000 0.759 159 L CB -0.946 41.075 42.059 -0.064 0.000 0.903 159 L HN 0.466 nan 8.230 nan 0.000 0.435 160 S N -1.075 114.546 115.700 -0.132 0.000 2.402 160 S HA -0.190 4.281 4.470 0.000 0.000 0.229 160 S C 1.943 176.453 174.600 -0.150 0.000 1.021 160 S CA 0.693 58.801 58.200 -0.153 0.000 0.974 160 S CB -0.158 62.918 63.200 -0.207 0.000 0.800 160 S HN 0.394 nan 8.310 nan 0.000 0.484 161 Q N 1.143 120.863 119.800 -0.134 0.000 2.083 161 Q HA 0.192 4.532 4.340 0.000 0.000 0.198 161 Q C 2.654 178.704 176.000 0.085 0.000 0.969 161 Q CA 1.458 57.232 55.803 -0.048 0.000 0.838 161 Q CB -0.896 27.805 28.738 -0.061 0.000 0.900 161 Q HN 0.707 nan 8.270 nan 0.000 0.436 162 A N 0.849 123.724 122.820 0.091 0.000 1.865 162 A HA -0.192 4.128 4.320 0.000 0.000 0.217 162 A C 2.147 179.793 177.584 0.104 0.000 1.191 162 A CA 1.425 53.576 52.037 0.190 0.000 0.623 162 A CB -0.736 18.346 19.000 0.137 0.000 0.826 162 A HN 0.286 nan 8.150 nan 0.000 0.444 163 I N -0.088 120.481 120.570 -0.001 0.000 2.264 163 I HA -0.274 3.896 4.170 0.000 0.000 0.248 163 I C 2.405 178.438 176.117 -0.141 0.000 1.111 163 I CA 2.016 63.284 61.300 -0.053 0.000 1.382 163 I CB -0.188 37.763 38.000 -0.082 0.000 1.060 163 I HN 0.428 nan 8.210 nan 0.000 0.418 164 K N -0.181 120.071 120.400 -0.247 0.000 2.063 164 K HA -0.224 4.096 4.320 0.000 0.000 0.208 164 K C 1.911 178.103 176.600 -0.681 0.000 1.048 164 K CA 2.008 57.979 56.287 -0.526 0.000 0.928 164 K CB -0.261 31.783 32.500 -0.760 0.000 0.713 164 K HN 0.347 nan 8.250 nan 0.000 0.442 165 W N 0.464 121.612 121.300 -0.254 0.000 2.683 165 W HA 0.123 4.783 4.660 0.000 0.000 0.267 165 W C 0.205 176.431 176.519 -0.489 0.000 1.243 165 W CA -0.508 56.544 57.345 -0.488 0.000 1.380 165 W CB 0.099 29.032 29.460 -0.879 0.000 1.063 165 W HN 0.048 nan 8.180 nan 0.000 0.599 166 D N -0.188 120.193 120.400 -0.032 0.000 2.347 166 D HA 0.209 4.849 4.640 0.000 0.000 0.235 166 D C 1.507 177.856 176.300 0.081 0.000 1.149 166 D CA 0.163 54.267 54.000 0.174 0.000 0.850 166 D CB 1.325 42.375 40.800 0.416 0.000 1.061 166 D HN 0.070 nan 8.370 nan 0.000 0.487 167 G N 2.230 111.071 108.800 0.068 0.000 2.498 167 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 1.259 176.182 174.900 0.038 0.000 1.119 167 G CA 0.224 45.342 45.100 0.030 0.000 0.766 167 G HN 0.495 nan 8.290 nan 0.000 0.552 168 S N -0.048 115.696 115.700 0.074 0.000 2.603 168 S HA 0.214 4.684 4.470 0.000 0.000 0.220 168 S C 0.896 175.523 174.600 0.045 0.000 0.967 168 S CA -0.094 58.142 58.200 0.059 0.000 0.920 168 S CB 0.233 63.481 63.200 0.079 0.000 0.773 168 S HN 0.260 nan 8.310 nan 0.000 0.529 169 S N 0.035 115.762 115.700 0.046 0.000 2.607 169 S HA 0.877 5.347 4.470 0.000 0.000 0.303 169 S C 0.286 174.882 174.600 -0.007 0.000 1.086 169 S CA -0.438 57.778 58.200 0.028 0.000 0.995 169 S CB 2.018 65.250 63.200 0.053 0.000 1.084 169 S HN 0.525 nan 8.310 nan 0.000 0.507 170 G N -0.712 108.077 108.800 -0.020 0.000 2.345 170 G HA2 0.540 4.500 3.960 0.000 0.000 0.285 170 G HA3 0.540 4.500 3.960 0.000 0.000 0.285 170 G C -0.013 174.863 174.900 -0.041 0.000 1.297 170 G CA 0.243 45.319 45.100 -0.041 0.000 0.875 170 G HN 1.704 nan 8.290 nan 0.000 0.506 171 G N -1.824 106.946 108.800 -0.050 0.000 2.596 171 G HA2 0.295 4.255 3.960 0.000 0.000 0.258 171 G HA3 0.295 4.255 3.960 0.000 0.000 0.258 171 G C 0.723 175.597 174.900 -0.043 0.000 1.207 171 G CA 1.674 46.747 45.100 -0.044 0.000 0.954 171 G HN 2.402 nan 8.290 nan 0.000 0.551 172 V N -0.930 118.964 119.914 -0.033 0.000 2.994 172 V HA 0.842 4.962 4.120 0.000 0.000 0.318 172 V C 0.643 176.720 176.094 -0.028 0.000 1.085 172 V CA -1.215 61.066 62.300 -0.032 0.000 0.998 172 V CB 1.788 33.597 31.823 -0.023 0.000 1.063 172 V HN 0.909 nan 8.190 nan 0.000 0.447 173 I N 2.460 123.010 120.570 -0.033 0.000 2.321 173 I HA 0.520 4.691 4.170 0.000 0.000 0.291 173 I C 0.291 176.396 176.117 -0.019 0.000 0.998 173 I CA -0.412 60.870 61.300 -0.030 0.000 1.227 173 I CB 1.248 39.221 38.000 -0.044 0.000 1.368 173 I HN 0.656 nan 8.210 nan 0.000 0.466 174 R N 6.860 127.356 120.500 -0.006 0.000 2.532 174 R HA 0.769 5.109 4.340 0.000 0.000 0.295 174 R C -0.820 175.478 176.300 -0.005 0.000 0.968 174 R CA -0.701 55.400 56.100 0.001 0.000 0.916 174 R CB 2.247 32.561 30.300 0.024 0.000 1.124 174 R HN 0.540 nan 8.270 nan 0.000 0.463 175 M N 1.380 120.968 119.600 -0.021 0.000 2.550 175 M HA 0.459 4.939 4.480 0.000 0.000 0.292 175 M C -1.329 174.920 176.300 -0.085 0.000 1.221 175 M CA -1.074 54.203 55.300 -0.038 0.000 0.873 175 M CB 2.952 35.530 32.600 -0.037 0.000 1.727 175 M HN 0.228 nan 8.290 nan 0.000 0.459 176 V N 2.436 122.272 119.914 -0.131 0.000 2.569 176 V HA 0.409 4.529 4.120 0.000 0.000 0.301 176 V C -0.908 175.053 176.094 -0.222 0.000 1.044 176 V CA -0.745 61.384 62.300 -0.286 0.000 0.874 176 V CB 2.263 33.748 31.823 -0.563 0.000 1.002 176 V HN 0.618 nan 8.190 nan 0.000 0.424 177 V N 6.551 126.356 119.914 -0.182 0.000 2.383 177 V HA 0.448 4.568 4.120 0.000 0.000 0.275 177 V C -0.437 175.597 176.094 -0.100 0.000 1.036 177 V CA -0.548 61.711 62.300 -0.069 0.000 0.889 177 V CB 1.379 33.191 31.823 -0.019 0.000 0.985 177 V HN 0.523 nan 8.190 nan 0.000 0.459 178 L N 6.350 127.556 121.223 -0.029 0.000 2.295 178 L HA 0.709 5.049 4.340 0.000 0.000 0.281 178 L C 0.405 177.224 176.870 -0.085 0.000 1.018 178 L CA 0.472 55.289 54.840 -0.039 0.000 0.841 178 L CB 1.334 43.420 42.059 0.044 0.000 1.218 178 L HN 0.986 nan 8.230 nan 0.000 0.424 179 T N -1.026 113.333 114.554 -0.326 0.000 2.696 179 T HA 0.664 5.014 4.350 0.000 0.000 0.291 179 T C 0.898 174.927 174.700 -1.119 0.000 1.095 179 T CA -0.103 61.538 62.100 -0.766 0.000 1.026 179 T CB 1.281 69.951 68.868 -0.331 0.000 1.390 179 T HN 0.250 nan 8.240 nan 0.000 0.513 180 A N 0.075 122.208 122.820 -1.145 0.000 2.067 180 A HA 0.536 4.856 4.320 0.000 0.000 0.219 180 A C 1.545 178.986 177.584 -0.237 0.000 1.158 180 A CA 1.059 52.763 52.037 -0.555 0.000 0.661 180 A CB -1.374 17.525 19.000 -0.168 0.000 0.801 180 A HN 1.317 nan 8.150 nan 0.000 0.452 184 V N 0.822 120.714 119.914 -0.036 0.000 2.540 184 V HA 0.702 4.822 4.120 0.000 0.000 0.302 184 V C -0.582 175.460 176.094 -0.085 0.000 1.035 184 V CA -0.542 61.711 62.300 -0.079 0.000 0.873 184 V CB 1.606 33.416 31.823 -0.023 0.000 0.992 184 V HN 0.778 nan 8.190 nan 0.000 0.428 185 E N 3.989 124.111 120.200 -0.129 0.000 2.234 185 E HA 0.472 4.822 4.350 0.000 0.000 0.266 185 E C -0.983 175.541 176.600 -0.127 0.000 0.877 185 E CA -0.914 55.429 56.400 -0.096 0.000 0.758 185 E CB 1.564 31.226 29.700 -0.064 0.000 1.170 185 E HN 0.488 nan 8.360 nan 0.000 0.415 186 R N 4.395 124.844 120.500 -0.086 0.000 2.265 186 R HA 0.445 4.785 4.340 0.000 0.000 0.319 186 R C -0.301 175.971 176.300 -0.047 0.000 1.006 186 R CA -0.278 55.777 56.100 -0.074 0.000 0.880 186 R CB 0.645 30.930 30.300 -0.025 0.000 1.077 186 R HN 0.541 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.194 121.223 -0.049 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 187 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502