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 1cq9_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 E N 1.168 121.399 120.200 0.051 0.000 2.070 2 E HA 0.486 4.835 4.350 -0.001 0.000 0.261 2 E C -0.934 175.707 176.600 0.068 0.000 0.926 2 E CA -0.091 56.343 56.400 0.058 0.000 0.760 2 E CB 0.833 30.572 29.700 0.065 0.000 1.133 2 E HN 0.561 nan 8.360 nan 0.000 0.420 3 T N 2.583 117.171 114.554 0.056 0.000 2.794 3 T HA 0.372 4.721 4.350 -0.001 0.000 0.280 3 T C -0.515 174.227 174.700 0.069 0.000 0.987 3 T CA -0.444 61.688 62.100 0.052 0.000 0.993 3 T CB 1.456 70.337 68.868 0.022 0.000 0.939 3 T HN 0.134 nan 8.240 nan 0.000 0.449 4 V N 3.712 123.683 119.914 0.095 0.000 2.487 4 V HA 0.766 4.885 4.120 -0.001 0.000 0.298 4 V C -0.322 175.833 176.094 0.101 0.000 1.028 4 V CA -0.715 61.670 62.300 0.141 0.000 0.860 4 V CB 1.687 33.649 31.823 0.232 0.000 0.991 4 V HN 1.060 nan 8.190 nan 0.000 0.427 5 S N 4.975 120.709 115.700 0.057 0.000 2.546 5 S HA 0.921 5.391 4.470 -0.001 0.000 0.272 5 S C -1.076 173.489 174.600 -0.057 0.000 1.140 5 S CA -0.701 57.451 58.200 -0.080 0.000 0.920 5 S CB 2.065 65.200 63.200 -0.108 0.000 1.083 5 S HN 0.957 nan 8.310 nan 0.000 0.476 6 F N -0.245 119.542 119.950 -0.272 0.000 2.715 6 F HA 0.913 5.439 4.527 -0.001 0.000 0.318 6 F C -1.099 174.432 175.800 -0.448 0.000 1.141 6 F CA -0.935 56.806 58.000 -0.433 0.000 0.950 6 F CB 1.323 39.935 39.000 -0.647 0.000 1.374 6 F HN 0.801 nan 8.300 nan 0.000 0.477 7 N N 0.188 118.716 118.700 -0.288 0.000 2.718 7 N HA 0.398 5.138 4.740 -0.001 0.000 0.260 7 N C -2.501 172.761 175.510 -0.413 0.000 1.089 7 N CA -0.437 52.469 53.050 -0.240 0.000 1.021 7 N CB 1.038 39.426 38.487 -0.164 0.000 1.618 7 N HN 0.656 nan 8.380 nan 0.000 0.554 8 F N 2.732 122.711 119.950 0.049 0.000 2.332 8 F HA 0.458 4.982 4.527 -0.004 0.000 0.368 8 F C 1.381 177.051 175.800 -0.216 0.000 1.110 8 F CA -0.828 57.082 58.000 -0.149 0.000 1.087 8 F CB 1.355 40.158 39.000 -0.329 0.000 1.235 8 F HN 0.483 nan 8.300 nan 0.000 0.470 9 N N 0.986 119.660 118.700 -0.042 0.000 2.376 9 N HA -0.037 4.702 4.740 -0.001 0.000 0.177 9 N C 0.139 175.595 175.510 -0.091 0.000 1.024 9 N CA 0.556 53.587 53.050 -0.032 0.000 0.893 9 N CB 0.386 38.865 38.487 -0.014 0.000 0.980 9 N HN 0.566 nan 8.380 nan 0.000 0.439 10 S N -0.863 114.729 115.700 -0.180 0.000 2.547 10 S HA 0.606 5.075 4.470 -0.001 0.000 0.270 10 S C -1.032 173.409 174.600 -0.266 0.000 1.150 10 S CA -0.926 57.166 58.200 -0.180 0.000 0.850 10 S CB 0.908 64.112 63.200 0.006 0.000 1.118 10 S HN -0.044 nan 8.310 nan 0.000 0.461 11 F N 1.340 121.397 119.950 0.179 0.000 2.525 11 F HA 0.882 5.407 4.527 -0.003 0.000 0.346 11 F C 0.916 176.808 175.800 0.153 0.000 1.072 11 F CA -0.224 57.869 58.000 0.154 0.000 1.033 11 F CB 1.893 40.947 39.000 0.091 0.000 1.324 11 F HN 0.976 nan 8.300 nan 0.000 0.491 12 S N -1.360 114.579 115.700 0.397 0.000 2.552 12 S HA 0.251 4.721 4.470 -0.001 0.000 0.272 12 S C -0.719 174.055 174.600 0.289 0.000 1.150 12 S CA -0.938 57.415 58.200 0.254 0.000 0.849 12 S CB 1.464 64.772 63.200 0.179 0.000 1.113 12 S HN 0.777 nan 8.310 nan 0.000 0.458 13 E N 0.442 120.689 120.200 0.079 0.000 2.359 13 E HA 0.267 4.617 4.350 -0.001 0.000 0.187 13 E C 0.773 177.377 176.600 0.007 0.000 1.081 13 E CA -0.011 56.302 56.400 -0.145 0.000 0.929 13 E CB -0.357 29.020 29.700 -0.538 0.000 1.086 13 E HN 0.819 nan 8.360 nan 0.000 0.462 14 G N 0.905 109.777 108.800 0.120 0.000 3.528 14 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.266 14 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.266 14 G C -0.139 174.839 174.900 0.130 0.000 1.004 14 G CA -0.531 44.627 45.100 0.096 0.000 0.853 14 G HN 0.211 nan 8.290 nan 0.000 0.501 15 N N 1.538 120.353 118.700 0.191 0.000 2.430 15 N HA 0.181 4.920 4.740 -0.001 0.000 0.265 15 N C -1.179 174.403 175.510 0.119 0.000 1.100 15 N CA -1.435 51.713 53.050 0.163 0.000 0.961 15 N CB 2.079 40.696 38.487 0.216 0.000 1.075 15 N HN -0.080 nan 8.380 nan 0.000 0.478 16 P HA -0.023 nan 4.420 nan 0.000 0.237 16 P C 0.393 177.654 177.300 -0.065 0.000 1.178 16 P CA 0.503 63.607 63.100 0.005 0.000 0.766 16 P CB 0.264 31.964 31.700 -0.000 0.000 0.876 17 A N -0.362 122.433 122.820 -0.041 0.000 2.218 17 A HA 0.192 4.512 4.320 -0.001 0.000 0.209 17 A C 0.964 178.408 177.584 -0.234 0.000 1.168 17 A CA 0.398 52.349 52.037 -0.145 0.000 0.804 17 A CB -0.186 18.872 19.000 0.095 0.000 0.834 17 A HN 0.065 nan 8.150 nan 0.000 0.482 18 I N 0.532 120.979 120.570 -0.205 0.000 2.498 18 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 18 I C -0.915 174.930 176.117 -0.453 0.000 1.032 18 I CA -0.669 60.404 61.300 -0.379 0.000 1.073 18 I CB 1.213 38.888 38.000 -0.542 0.000 1.251 18 I HN 0.172 nan 8.210 nan 0.000 0.426 19 N N 5.315 123.759 118.700 -0.426 0.000 2.456 19 N HA 0.579 5.318 4.740 -0.001 0.000 0.288 19 N C -1.336 173.922 175.510 -0.421 0.000 1.059 19 N CA -0.422 52.460 53.050 -0.281 0.000 0.946 19 N CB 1.506 39.900 38.487 -0.155 0.000 1.150 19 N HN 0.251 nan 8.380 nan 0.000 0.479 20 F N 1.019 120.941 119.950 -0.048 0.000 2.469 20 F HA 0.396 4.922 4.527 -0.002 0.000 0.332 20 F C 0.256 176.032 175.800 -0.040 0.000 1.103 20 F CA -0.635 57.336 58.000 -0.049 0.000 0.979 20 F CB 1.616 40.586 39.000 -0.050 0.000 1.137 20 F HN 0.152 nan 8.300 nan 0.000 0.463 21 Q N 1.640 121.511 119.800 0.119 0.000 2.289 21 Q HA 0.582 4.921 4.340 -0.001 0.000 0.270 21 Q C 0.094 176.113 176.000 0.032 0.000 1.038 21 Q CA -0.652 55.183 55.803 0.053 0.000 0.812 21 Q CB 2.703 31.451 28.738 0.017 0.000 1.300 21 Q HN 0.966 nan 8.270 nan 0.000 0.427 22 G N 2.352 111.159 108.800 0.012 0.000 2.553 22 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 22 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 22 G C -0.282 174.614 174.900 -0.006 0.000 1.277 22 G CA -0.101 44.994 45.100 -0.009 0.000 0.910 22 G HN 0.719 nan 8.290 nan 0.000 0.576 23 D N 0.693 121.082 120.400 -0.019 0.000 2.348 23 D HA 0.190 4.829 4.640 -0.001 0.000 0.248 23 D C 1.439 177.729 176.300 -0.016 0.000 1.142 23 D CA 0.596 54.582 54.000 -0.023 0.000 0.904 23 D CB -0.314 40.468 40.800 -0.030 0.000 0.901 23 D HN 0.499 nan 8.370 nan 0.000 0.523 24 V N 0.656 120.576 119.914 0.009 0.000 2.788 24 V HA 0.145 4.265 4.120 -0.001 0.000 0.307 24 V C 0.914 176.991 176.094 -0.028 0.000 1.069 24 V CA 0.280 62.601 62.300 0.035 0.000 1.173 24 V CB 1.042 32.966 31.823 0.169 0.000 0.925 24 V HN 0.158 nan 8.190 nan 0.000 0.492 25 T N 3.520 118.053 114.554 -0.035 0.000 2.993 25 T HA 0.539 4.889 4.350 -0.001 0.000 0.312 25 T C -1.198 173.471 174.700 -0.051 0.000 1.115 25 T CA -0.489 61.559 62.100 -0.087 0.000 1.027 25 T CB 1.645 70.475 68.868 -0.062 0.000 1.116 25 T HN 0.387 nan 8.240 nan 0.000 0.464 26 V N 6.199 126.066 119.914 -0.078 0.000 2.370 26 V HA 0.469 4.588 4.120 -0.001 0.000 0.279 26 V C 0.475 176.576 176.094 0.011 0.000 1.029 26 V CA -0.706 61.596 62.300 0.004 0.000 0.870 26 V CB 0.932 32.766 31.823 0.019 0.000 0.984 26 V HN 0.801 nan 8.190 nan 0.000 0.451 27 L N 3.450 124.696 121.223 0.040 0.000 2.479 27 L HA 0.296 4.635 4.340 -0.001 0.000 0.249 27 L C 1.808 178.704 176.870 0.044 0.000 1.178 27 L CA -0.228 54.631 54.840 0.032 0.000 0.811 27 L CB 0.818 42.898 42.059 0.035 0.000 1.187 27 L HN 0.780 nan 8.230 nan 0.000 0.480 28 S N -0.886 114.833 115.700 0.033 0.000 2.469 28 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 28 S C 1.067 175.695 174.600 0.047 0.000 0.998 28 S CA 1.193 59.414 58.200 0.035 0.000 0.957 28 S CB -0.912 62.302 63.200 0.024 0.000 0.764 28 S HN 0.856 nan 8.310 nan 0.000 0.514 29 N N 0.511 119.244 118.700 0.054 0.000 2.398 29 N HA 0.284 5.024 4.740 -0.001 0.000 0.188 29 N C 1.237 176.798 175.510 0.085 0.000 1.122 29 N CA 0.287 53.373 53.050 0.060 0.000 0.866 29 N CB 0.009 38.529 38.487 0.054 0.000 0.970 29 N HN 0.514 nan 8.380 nan 0.000 0.462 30 G N 0.563 109.428 108.800 0.107 0.000 2.175 30 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 30 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 30 G C -0.437 174.617 174.900 0.256 0.000 0.982 30 G CA -0.212 44.985 45.100 0.161 0.000 0.641 30 G HN 0.528 nan 8.290 nan 0.000 0.527 31 N N -0.230 118.588 118.700 0.195 0.000 2.503 31 N HA 0.562 5.302 4.740 -0.001 0.000 0.267 31 N C -0.152 175.449 175.510 0.152 0.000 1.214 31 N CA -0.282 52.894 53.050 0.210 0.000 0.959 31 N CB 1.038 39.599 38.487 0.125 0.000 1.142 31 N HN 0.212 nan 8.380 nan 0.000 0.455 32 I N 1.170 121.775 120.570 0.058 0.000 2.377 32 I HA 0.098 4.268 4.170 -0.001 0.000 0.293 32 I C -0.095 175.997 176.117 -0.041 0.000 0.987 32 I CA -0.370 60.900 61.300 -0.050 0.000 1.185 32 I CB 1.529 39.359 38.000 -0.284 0.000 1.341 32 I HN 0.443 nan 8.210 nan 0.000 0.455 33 Q N 6.472 126.265 119.800 -0.012 0.000 2.368 33 Q HA 0.367 4.706 4.340 -0.001 0.000 0.263 33 Q C -0.134 175.864 176.000 -0.003 0.000 1.009 33 Q CA -0.523 55.280 55.803 -0.001 0.000 0.818 33 Q CB 1.368 30.108 28.738 0.004 0.000 1.239 33 Q HN 0.747 nan 8.270 nan 0.000 0.464 34 L N 2.182 123.405 121.223 -0.000 0.000 2.156 34 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 34 L C 1.137 178.004 176.870 -0.005 0.000 1.095 34 L CA 0.871 55.700 54.840 -0.018 0.000 0.770 34 L CB -0.266 41.749 42.059 -0.073 0.000 0.914 34 L HN 0.656 nan 8.230 nan 0.000 0.439 35 T N -3.502 111.080 114.554 0.047 0.000 2.932 35 T HA 0.286 4.635 4.350 -0.001 0.000 0.289 35 T C -0.316 174.384 174.700 0.000 0.000 1.039 35 T CA -0.819 61.300 62.100 0.031 0.000 1.024 35 T CB 2.184 71.104 68.868 0.085 0.000 1.090 35 T HN -0.077 nan 8.240 nan 0.000 0.496 36 N N 1.742 120.426 118.700 -0.027 0.000 2.426 36 N HA 0.140 4.879 4.740 -0.001 0.000 0.257 36 N C 0.734 176.197 175.510 -0.077 0.000 1.002 36 N CA -0.599 52.424 53.050 -0.045 0.000 0.942 36 N CB 0.918 39.380 38.487 -0.042 0.000 1.112 36 N HN 0.484 nan 8.380 nan 0.000 0.499 37 L N 3.523 124.689 121.223 -0.094 0.000 2.081 37 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 37 L C 0.732 177.473 176.870 -0.215 0.000 1.080 37 L CA 1.570 56.311 54.840 -0.165 0.000 0.754 37 L CB -0.761 41.216 42.059 -0.136 0.000 0.893 37 L HN 0.713 nan 8.230 nan 0.000 0.433 38 N N -1.369 117.259 118.700 -0.119 0.000 2.610 38 N HA 0.237 4.976 4.740 -0.001 0.000 0.309 38 N C -0.334 175.144 175.510 -0.053 0.000 1.536 38 N CA -0.275 52.728 53.050 -0.079 0.000 0.954 38 N CB 0.367 38.842 38.487 -0.020 0.000 1.310 38 N HN 0.076 nan 8.380 nan 0.000 0.502 39 K N 0.255 120.611 120.400 -0.074 0.000 2.482 39 K HA 0.410 4.729 4.320 -0.001 0.000 0.251 39 K C -1.237 175.332 176.600 -0.052 0.000 0.936 39 K CA -0.796 55.463 56.287 -0.048 0.000 0.791 39 K CB 1.995 34.468 32.500 -0.045 0.000 1.213 39 K HN -0.025 nan 8.250 nan 0.000 0.428 40 V N 4.814 124.711 119.914 -0.029 0.000 2.555 40 V HA 0.074 4.193 4.120 -0.001 0.000 0.286 40 V C 0.424 176.502 176.094 -0.027 0.000 1.044 40 V CA -0.047 62.241 62.300 -0.021 0.000 1.026 40 V CB 0.636 32.456 31.823 -0.003 0.000 0.981 40 V HN 1.068 nan 8.190 nan 0.000 0.480 41 N N 1.788 120.470 118.700 -0.030 0.000 2.727 41 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 41 N C 0.396 175.881 175.510 -0.042 0.000 1.048 41 N CA 0.523 53.553 53.050 -0.033 0.000 0.714 41 N CB -0.315 38.157 38.487 -0.025 0.000 0.959 41 N HN 0.752 nan 8.380 nan 0.000 0.544 42 S N 0.093 115.765 115.700 -0.046 0.000 2.568 42 S HA 0.408 4.877 4.470 -0.001 0.000 0.282 42 S C 0.055 174.618 174.600 -0.060 0.000 1.338 42 S CA -0.139 58.032 58.200 -0.048 0.000 1.045 42 S CB 1.030 64.202 63.200 -0.047 0.000 0.873 42 S HN 0.180 nan 8.310 nan 0.000 0.516 43 V N 2.885 122.760 119.914 -0.065 0.000 2.777 43 V HA 0.753 4.872 4.120 -0.001 0.000 0.306 43 V C 0.292 176.341 176.094 -0.074 0.000 1.112 43 V CA -0.291 61.956 62.300 -0.089 0.000 0.917 43 V CB 1.930 33.693 31.823 -0.099 0.000 1.018 43 V HN 1.091 nan 8.190 nan 0.000 0.426 44 G N 3.889 112.637 108.800 -0.086 0.000 2.731 44 G HA2 0.795 4.755 3.960 -0.001 0.000 0.298 44 G HA3 0.795 4.755 3.960 -0.001 0.000 0.298 44 G C -1.405 173.462 174.900 -0.054 0.000 1.424 44 G CA -0.788 44.282 45.100 -0.051 0.000 1.029 44 G HN 0.577 nan 8.290 nan 0.000 0.518 45 R N 0.529 121.020 120.500 -0.015 0.000 2.673 45 R HA 0.710 5.049 4.340 -0.001 0.000 0.281 45 R C -1.728 174.580 176.300 0.013 0.000 0.991 45 R CA -0.885 55.227 56.100 0.021 0.000 0.896 45 R CB 2.955 33.276 30.300 0.036 0.000 1.201 45 R HN 0.399 nan 8.270 nan 0.000 0.457 46 V N 4.404 124.314 119.914 -0.008 0.000 2.735 46 V HA 0.628 4.747 4.120 -0.001 0.000 0.310 46 V C -1.189 174.832 176.094 -0.123 0.000 1.061 46 V CA -0.722 61.493 62.300 -0.142 0.000 0.913 46 V CB 1.989 33.676 31.823 -0.227 0.000 1.005 46 V HN 0.548 nan 8.190 nan 0.000 0.428 47 L N 5.171 126.294 121.223 -0.167 0.000 2.422 47 L HA 0.491 4.830 4.340 -0.001 0.000 0.264 47 L C -1.272 175.566 176.870 -0.054 0.000 0.984 47 L CA -0.919 53.852 54.840 -0.115 0.000 0.819 47 L CB 2.104 44.081 42.059 -0.137 0.000 1.330 47 L HN 0.659 nan 8.230 nan 0.000 0.410 48 Y N 1.622 121.887 120.300 -0.059 0.000 2.544 48 Y HA 0.186 4.736 4.550 0.000 0.000 0.330 48 Y C 1.110 176.901 175.900 -0.182 0.000 1.136 48 Y CA 0.189 58.173 58.100 -0.193 0.000 1.417 48 Y CB 1.477 39.718 38.460 -0.365 0.000 1.229 48 Y HN 0.749 nan 8.280 nan 0.000 0.532 49 A N 6.724 129.204 122.820 -0.566 0.000 1.903 49 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 49 A C 1.382 178.708 177.584 -0.429 0.000 1.191 49 A CA 1.528 53.297 52.037 -0.446 0.000 0.638 49 A CB -0.583 18.173 19.000 -0.407 0.000 0.823 49 A HN 0.815 nan 8.150 nan 0.000 0.451 50 M N 1.135 120.313 119.600 -0.703 0.000 2.162 50 M HA 0.274 4.753 4.480 -0.001 0.000 0.356 50 M C -2.546 173.691 176.300 -0.104 0.000 1.303 50 M CA -2.248 52.826 55.300 -0.377 0.000 1.116 50 M CB 1.060 33.428 32.600 -0.386 0.000 1.632 50 M HN 0.006 nan 8.290 nan 0.000 0.469 51 P HA 0.242 nan 4.420 nan 0.000 0.278 51 P C -1.330 176.024 177.300 0.090 0.000 1.238 51 P CA -0.452 62.658 63.100 0.016 0.000 0.794 51 P CB 0.872 32.553 31.700 -0.031 0.000 0.955 52 V N 3.572 123.573 119.914 0.146 0.000 2.398 52 V HA 0.357 4.477 4.120 -0.001 0.000 0.286 52 V C 0.769 176.952 176.094 0.149 0.000 1.026 52 V CA -0.758 61.669 62.300 0.212 0.000 0.868 52 V CB 1.251 33.314 31.823 0.400 0.000 0.982 52 V HN 0.473 nan 8.190 nan 0.000 0.443 53 R N 4.381 124.952 120.500 0.118 0.000 2.272 53 R HA 0.281 4.620 4.340 -0.001 0.000 0.334 53 R C 0.984 177.368 176.300 0.139 0.000 1.117 53 R CA -0.142 55.993 56.100 0.058 0.000 0.966 53 R CB 0.232 30.546 30.300 0.024 0.000 1.049 53 R HN 0.871 nan 8.270 nan 0.000 0.477 54 I N 2.538 123.207 120.570 0.166 0.000 3.427 54 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 54 I C 0.130 176.475 176.117 0.380 0.000 1.249 54 I CA -0.374 61.104 61.300 0.297 0.000 1.421 54 I CB 0.001 38.198 38.000 0.328 0.000 1.086 54 I HN 0.387 nan 8.210 nan 0.000 0.448 55 W N 0.639 121.998 121.300 0.099 0.000 3.075 55 W HA 0.691 5.350 4.660 -0.002 0.000 0.334 55 W C -1.575 174.985 176.519 0.068 0.000 1.243 55 W CA -1.249 56.149 57.345 0.088 0.000 1.170 55 W CB 0.872 30.381 29.460 0.082 0.000 1.452 55 W HN -0.205 nan 8.180 nan 0.000 0.572 56 S N 0.567 116.477 115.700 0.350 0.000 2.482 56 S HA 0.380 4.849 4.470 -0.001 0.000 0.303 56 S C 0.730 175.490 174.600 0.267 0.000 1.091 56 S CA 0.104 58.366 58.200 0.102 0.000 1.057 56 S CB 1.623 64.886 63.200 0.105 0.000 1.031 56 S HN 0.579 nan 8.310 nan 0.000 0.485 57 S N 3.673 119.372 115.700 -0.002 0.000 2.558 57 S HA 0.201 4.671 4.470 -0.001 0.000 0.217 57 S C 1.575 176.267 174.600 0.154 0.000 0.975 57 S CA 0.307 58.637 58.200 0.216 0.000 0.912 57 S CB -0.139 63.074 63.200 0.022 0.000 0.776 57 S HN 0.802 nan 8.310 nan 0.000 0.526 58 A N 2.721 125.595 122.820 0.090 0.000 1.844 58 A HA 0.068 4.388 4.320 -0.001 0.000 0.212 58 A C 2.521 180.157 177.584 0.087 0.000 1.221 58 A CA 1.721 53.799 52.037 0.069 0.000 0.607 58 A CB -1.438 17.585 19.000 0.039 0.000 0.878 58 A HN 0.661 nan 8.150 nan 0.000 0.451 59 T N -4.589 110.025 114.554 0.100 0.000 2.894 59 T HA 0.383 4.732 4.350 -0.001 0.000 0.258 59 T C 1.552 176.324 174.700 0.121 0.000 1.043 59 T CA 1.543 63.702 62.100 0.097 0.000 1.141 59 T CB -0.117 68.805 68.868 0.089 0.000 0.873 59 T HN 1.782 nan 8.240 nan 0.000 0.449 60 G N 1.349 110.259 108.800 0.183 0.000 2.184 60 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.206 60 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.206 60 G C -0.152 174.848 174.900 0.166 0.000 0.995 60 G CA -0.178 45.029 45.100 0.179 0.000 0.651 60 G HN 0.707 nan 8.290 nan 0.000 0.511 61 N N -0.386 118.420 118.700 0.177 0.000 2.508 61 N HA 0.491 5.230 4.740 -0.001 0.000 0.264 61 N C -0.332 175.318 175.510 0.234 0.000 1.216 61 N CA 0.019 53.167 53.050 0.163 0.000 0.943 61 N CB 1.766 40.334 38.487 0.136 0.000 1.113 61 N HN 0.094 nan 8.380 nan 0.000 0.447 62 V N 0.958 120.997 119.914 0.208 0.000 2.735 62 V HA 0.591 4.710 4.120 -0.001 0.000 0.310 62 V C -0.033 176.220 176.094 0.265 0.000 1.061 62 V CA -0.871 61.593 62.300 0.273 0.000 0.913 62 V CB 1.665 33.628 31.823 0.234 0.000 1.005 62 V HN 0.804 nan 8.190 nan 0.000 0.428 63 A N 3.068 126.078 122.820 0.317 0.000 2.332 63 A HA 0.728 5.047 4.320 -0.001 0.000 0.258 63 A C 0.270 178.070 177.584 0.361 0.000 1.087 63 A CA -0.109 52.112 52.037 0.305 0.000 0.802 63 A CB 0.521 19.723 19.000 0.336 0.000 1.042 63 A HN 0.751 nan 8.150 nan 0.000 0.489 64 S N -0.222 115.629 115.700 0.251 0.000 2.501 64 S HA 0.794 5.263 4.470 -0.001 0.000 0.301 64 S C -0.870 173.832 174.600 0.171 0.000 1.096 64 S CA -0.304 57.995 58.200 0.164 0.000 1.063 64 S CB 0.899 64.117 63.200 0.029 0.000 1.042 64 S HN 0.839 nan 8.310 nan 0.000 0.494 65 F N 1.039 121.033 119.950 0.073 0.000 2.626 65 F HA 0.886 5.411 4.527 -0.003 0.000 0.311 65 F C -1.717 173.986 175.800 -0.162 0.000 1.088 65 F CA -1.530 56.373 58.000 -0.162 0.000 0.949 65 F CB 0.981 39.795 39.000 -0.309 0.000 1.322 65 F HN 0.410 nan 8.300 nan 0.000 0.461 66 L N 1.831 123.031 121.223 -0.038 0.000 2.438 66 L HA 0.826 5.165 4.340 -0.001 0.000 0.270 66 L C -1.186 175.621 176.870 -0.105 0.000 0.972 66 L CA 0.126 54.934 54.840 -0.053 0.000 0.831 66 L CB 1.996 43.992 42.059 -0.106 0.000 1.273 66 L HN 1.067 nan 8.230 nan 0.000 0.405 67 T N 2.599 117.182 114.554 0.049 0.000 2.956 67 T HA 0.803 5.152 4.350 -0.001 0.000 0.312 67 T C -1.446 173.325 174.700 0.118 0.000 1.151 67 T CA 0.044 62.211 62.100 0.111 0.000 1.024 67 T CB 1.197 70.255 68.868 0.317 0.000 1.140 67 T HN 0.945 nan 8.240 nan 0.000 0.473 68 S N 3.103 118.915 115.700 0.187 0.000 2.541 68 S HA 0.955 5.424 4.470 -0.001 0.000 0.280 68 S C -1.113 173.684 174.600 0.328 0.000 1.112 68 S CA -0.819 57.413 58.200 0.052 0.000 0.925 68 S CB 1.410 64.603 63.200 -0.012 0.000 1.067 68 S HN 0.890 nan 8.310 nan 0.000 0.479 69 F N -1.305 118.753 119.950 0.180 0.000 2.713 69 F HA 0.876 5.406 4.527 0.004 0.000 0.311 69 F C -0.872 174.965 175.800 0.062 0.000 1.141 69 F CA -0.915 57.210 58.000 0.209 0.000 0.939 69 F CB 1.132 40.282 39.000 0.250 0.000 1.325 69 F HN 0.763 nan 8.300 nan 0.000 0.453 70 S N 1.121 117.007 115.700 0.309 0.000 2.538 70 S HA 0.882 5.351 4.470 -0.001 0.000 0.288 70 S C -1.227 173.446 174.600 0.122 0.000 1.108 70 S CA -0.598 57.644 58.200 0.070 0.000 0.971 70 S CB 1.822 65.032 63.200 0.016 0.000 1.041 70 S HN 1.173 nan 8.310 nan 0.000 0.483 71 F N -0.521 119.450 119.950 0.034 0.000 2.664 71 F HA 0.898 5.435 4.527 0.018 0.000 0.329 71 F C -0.589 175.221 175.800 0.017 0.000 1.090 71 F CA -1.180 56.810 58.000 -0.017 0.000 0.978 71 F CB 1.215 40.161 39.000 -0.089 0.000 1.378 71 F HN 0.742 nan 8.300 nan 0.000 0.495 72 E N 1.530 121.970 120.200 0.400 0.000 2.291 72 E HA 0.483 4.832 4.350 -0.001 0.000 0.276 72 E C -1.923 174.841 176.600 0.272 0.000 0.896 72 E CA -0.798 55.758 56.400 0.260 0.000 0.774 72 E CB 1.919 31.690 29.700 0.118 0.000 1.227 72 E HN 0.806 nan 8.360 nan 0.000 0.413 73 M N 3.509 123.256 119.600 0.246 0.000 2.393 73 M HA 0.445 4.925 4.480 -0.001 0.000 0.316 73 M C -0.788 175.541 176.300 0.048 0.000 1.087 73 M CA -0.680 54.694 55.300 0.123 0.000 0.937 73 M CB 2.270 34.974 32.600 0.174 0.000 1.668 73 M HN 0.261 nan 8.290 nan 0.000 0.438 74 K N 1.529 121.918 120.400 -0.019 0.000 2.464 74 K HA 0.371 4.690 4.320 -0.001 0.000 0.253 74 K C -1.564 175.015 176.600 -0.036 0.000 0.933 74 K CA -0.749 55.529 56.287 -0.015 0.000 0.801 74 K CB 1.850 34.345 32.500 -0.008 0.000 1.271 74 K HN 0.527 nan 8.250 nan 0.000 0.430 75 D N 3.191 123.585 120.400 -0.011 0.000 2.339 75 D HA 0.234 4.873 4.640 -0.001 0.000 0.245 75 D C 0.066 176.374 176.300 0.013 0.000 1.115 75 D CA 0.049 54.050 54.000 0.002 0.000 0.917 75 D CB 0.750 41.562 40.800 0.020 0.000 1.192 75 D HN 0.497 nan 8.370 nan 0.000 0.428 76 I N -2.519 118.076 120.570 0.041 0.000 2.545 76 I HA 0.476 4.645 4.170 -0.001 0.000 0.292 76 I C -0.702 175.504 176.117 0.149 0.000 1.040 76 I CA -1.320 60.027 61.300 0.079 0.000 1.068 76 I CB 1.675 39.711 38.000 0.060 0.000 1.251 76 I HN -0.134 nan 8.210 nan 0.000 0.424 77 K N 4.253 124.723 120.400 0.116 0.000 2.489 77 K HA 0.103 4.423 4.320 -0.001 0.000 0.278 77 K C -0.064 176.565 176.600 0.047 0.000 1.000 77 K CA 0.437 56.767 56.287 0.072 0.000 1.012 77 K CB -0.118 32.405 32.500 0.038 0.000 0.903 77 K HN 0.748 nan 8.250 nan 0.000 0.485 78 D N 0.149 120.519 120.400 -0.051 0.000 3.090 78 D HA -0.217 4.422 4.640 -0.001 0.000 0.215 78 D C -0.928 175.115 176.300 -0.428 0.000 1.140 78 D CA 1.227 55.086 54.000 -0.236 0.000 0.937 78 D CB -1.473 39.126 40.800 -0.335 0.000 1.108 78 D HN 0.532 nan 8.370 nan 0.000 0.420 79 Y N -0.164 120.133 120.300 -0.006 0.000 2.492 79 Y HA 0.352 4.901 4.550 -0.002 0.000 0.346 79 Y C 0.232 176.130 175.900 -0.003 0.000 0.997 79 Y CA -1.235 56.858 58.100 -0.010 0.000 1.025 79 Y CB 1.427 39.876 38.460 -0.018 0.000 1.263 79 Y HN -0.365 nan 8.280 nan 0.000 0.454 80 D N 4.902 125.406 120.400 0.173 0.000 2.417 80 D HA 0.148 4.787 4.640 -0.001 0.000 0.250 80 D C -2.534 173.829 176.300 0.105 0.000 1.166 80 D CA -1.140 52.932 54.000 0.119 0.000 0.881 80 D CB 0.779 41.631 40.800 0.086 0.000 1.164 80 D HN 0.086 nan 8.370 nan 0.000 0.467 81 P HA 0.235 nan 4.420 nan 0.000 0.268 81 P C -1.223 176.146 177.300 0.114 0.000 1.282 81 P CA 0.081 63.225 63.100 0.073 0.000 0.880 81 P CB 0.605 32.345 31.700 0.067 0.000 0.971 82 A N 3.070 125.940 122.820 0.084 0.000 2.594 82 A HA 0.535 4.854 4.320 -0.001 0.000 0.291 82 A C -0.226 177.466 177.584 0.180 0.000 1.105 82 A CA -0.439 51.674 52.037 0.127 0.000 0.694 82 A CB 1.155 20.139 19.000 -0.027 0.000 1.291 82 A HN 0.284 nan 8.150 nan 0.000 0.410 83 D N -0.826 119.721 120.400 0.246 0.000 2.473 83 D HA 0.447 5.087 4.640 -0.001 0.000 0.230 83 D C 0.620 177.033 176.300 0.189 0.000 1.097 83 D CA 1.371 55.475 54.000 0.174 0.000 0.861 83 D CB 1.036 41.886 40.800 0.082 0.000 1.114 83 D HN 1.218 nan 8.370 nan 0.000 0.500 84 G N -0.110 108.807 108.800 0.195 0.000 2.369 84 G HA2 0.177 4.136 3.960 -0.001 0.000 0.307 84 G HA3 0.177 4.136 3.960 -0.001 0.000 0.307 84 G C -1.738 173.076 174.900 -0.144 0.000 1.327 84 G CA -0.993 44.171 45.100 0.107 0.000 0.963 84 G HN 0.015 nan 8.290 nan 0.000 0.590 85 I N 0.109 120.639 120.570 -0.067 0.000 2.740 85 I HA 0.745 4.915 4.170 -0.001 0.000 0.303 85 I C -0.448 175.712 176.117 0.073 0.000 1.044 85 I CA -1.087 60.138 61.300 -0.125 0.000 1.064 85 I CB 2.318 40.143 38.000 -0.292 0.000 1.249 85 I HN 0.611 nan 8.210 nan 0.000 0.433 86 I N 4.446 125.075 120.570 0.099 0.000 2.534 86 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 86 I C -1.609 174.692 176.117 0.307 0.000 1.077 86 I CA -0.602 60.809 61.300 0.186 0.000 1.051 86 I CB 1.765 39.758 38.000 -0.011 0.000 1.234 86 I HN 0.451 nan 8.210 nan 0.000 0.425 87 F N 10.044 130.128 119.950 0.224 0.000 2.404 87 F HA 0.580 5.110 4.527 0.004 0.000 0.358 87 F C -1.134 174.739 175.800 0.122 0.000 1.120 87 F CA -0.689 57.298 58.000 -0.022 0.000 1.144 87 F CB 0.484 39.521 39.000 0.061 0.000 1.133 87 F HN 0.315 nan 8.300 nan 0.000 0.495 88 F N 5.353 124.875 119.950 -0.714 0.000 2.620 88 F HA 0.832 5.358 4.527 -0.002 0.000 0.320 88 F C -1.686 173.718 175.800 -0.661 0.000 1.069 88 F CA -1.550 56.143 58.000 -0.512 0.000 0.953 88 F CB 1.324 40.181 39.000 -0.239 0.000 1.322 88 F HN 0.161 nan 8.300 nan 0.000 0.479 89 I N 2.152 122.457 120.570 -0.442 0.000 2.436 89 I HA 0.789 4.959 4.170 -0.001 0.000 0.289 89 I C -0.539 175.406 176.117 -0.287 0.000 1.010 89 I CA -0.875 60.032 61.300 -0.654 0.000 1.098 89 I CB 1.620 39.224 38.000 -0.660 0.000 1.266 89 I HN 0.993 nan 8.210 nan 0.000 0.434 90 A N 6.733 129.342 122.820 -0.351 0.000 2.609 90 A HA 0.860 5.179 4.320 -0.001 0.000 0.291 90 A C -2.940 174.496 177.584 -0.246 0.000 1.096 90 A CA -1.657 50.263 52.037 -0.196 0.000 0.684 90 A CB 1.500 20.549 19.000 0.082 0.000 1.282 90 A HN 0.382 nan 8.150 nan 0.000 0.412 91 P HA -0.020 nan 4.420 nan 0.000 0.269 91 P C 0.508 177.742 177.300 -0.109 0.000 1.205 91 P CA 0.587 63.589 63.100 -0.164 0.000 0.780 91 P CB 0.347 31.982 31.700 -0.109 0.000 0.858 92 E N 1.030 121.179 120.200 -0.085 0.000 2.409 92 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 92 E C 0.199 176.767 176.600 -0.054 0.000 1.024 92 E CA 1.234 57.589 56.400 -0.076 0.000 0.861 92 E CB -0.644 29.015 29.700 -0.068 0.000 0.788 92 E HN 0.512 nan 8.360 nan 0.000 0.521 93 D N 0.367 120.747 120.400 -0.035 0.000 2.388 93 D HA 0.001 4.640 4.640 -0.001 0.000 0.221 93 D C 0.107 176.402 176.300 -0.009 0.000 1.133 93 D CA -0.323 53.665 54.000 -0.020 0.000 0.831 93 D CB 0.449 41.244 40.800 -0.008 0.000 0.962 93 D HN -0.096 nan 8.370 nan 0.000 0.502 94 T N 0.462 115.011 114.554 -0.008 0.000 2.946 94 T HA 0.091 4.440 4.350 -0.001 0.000 0.311 94 T C -0.449 174.258 174.700 0.010 0.000 1.063 94 T CA 0.155 62.265 62.100 0.017 0.000 1.139 94 T CB 0.441 69.346 68.868 0.061 0.000 0.994 94 T HN 0.093 nan 8.240 nan 0.000 0.547 95 Q N 2.774 122.572 119.800 -0.004 0.000 2.456 95 Q HA 0.417 4.756 4.340 -0.001 0.000 0.284 95 Q C -0.285 175.682 176.000 -0.055 0.000 1.061 95 Q CA -0.758 55.032 55.803 -0.022 0.000 0.799 95 Q CB 1.890 30.617 28.738 -0.018 0.000 1.445 95 Q HN 0.723 nan 8.270 nan 0.000 0.411 96 I N 3.074 123.605 120.570 -0.065 0.000 2.741 96 I HA -0.008 4.161 4.170 -0.001 0.000 0.288 96 I C -1.828 174.242 176.117 -0.079 0.000 1.192 96 I CA -1.122 60.120 61.300 -0.097 0.000 1.426 96 I CB -0.047 37.904 38.000 -0.081 0.000 1.367 96 I HN 0.164 nan 8.210 nan 0.000 0.563 97 P HA -0.055 nan 4.420 nan 0.000 0.263 97 P C -0.479 176.792 177.300 -0.048 0.000 1.175 97 P CA -0.030 63.031 63.100 -0.066 0.000 0.761 97 P CB 0.469 32.120 31.700 -0.082 0.000 0.794 98 A N 3.695 126.496 122.820 -0.030 0.000 2.524 98 A HA 0.432 4.751 4.320 -0.001 0.000 0.250 98 A C 1.432 179.003 177.584 -0.021 0.000 1.078 98 A CA 0.521 52.545 52.037 -0.023 0.000 0.761 98 A CB -1.162 17.829 19.000 -0.015 0.000 1.012 98 A HN 0.903 nan 8.150 nan 0.000 0.500 99 G N 1.953 110.740 108.800 -0.021 0.000 2.198 99 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.257 99 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.257 99 G C 0.470 175.358 174.900 -0.020 0.000 1.042 99 G CA 0.619 45.709 45.100 -0.017 0.000 0.791 99 G HN 1.932 nan 8.290 nan 0.000 0.502 100 S N -0.564 115.117 115.700 -0.033 0.000 2.549 100 S HA 0.340 4.809 4.470 -0.001 0.000 0.286 100 S C 1.837 176.419 174.600 -0.031 0.000 1.314 100 S CA 0.139 58.314 58.200 -0.042 0.000 1.062 100 S CB 0.084 63.244 63.200 -0.068 0.000 0.865 100 S HN 1.160 nan 8.310 nan 0.000 0.498 101 I N 2.791 123.349 120.570 -0.019 0.000 3.812 101 I HA 0.381 4.551 4.170 -0.001 0.000 0.320 101 I C 1.346 177.452 176.117 -0.018 0.000 1.276 101 I CA -0.119 61.177 61.300 -0.008 0.000 1.164 101 I CB -1.334 36.677 38.000 0.019 0.000 1.009 101 I HN 0.864 nan 8.210 nan 0.000 0.431 102 G N 1.984 110.759 108.800 -0.043 0.000 2.634 102 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.309 102 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.309 102 G C 0.775 175.654 174.900 -0.034 0.000 1.265 102 G CA 0.650 45.716 45.100 -0.058 0.000 0.998 102 G HN 1.376 nan 8.290 nan 0.000 0.551 103 G N -1.144 107.638 108.800 -0.030 0.000 2.614 103 G HA2 0.138 4.097 3.960 -0.001 0.000 0.303 103 G HA3 0.138 4.097 3.960 -0.001 0.000 0.303 103 G C 1.842 176.763 174.900 0.035 0.000 1.270 103 G CA 2.210 47.307 45.100 -0.005 0.000 0.988 103 G HN 2.462 nan 8.290 nan 0.000 0.551 104 G N -0.375 108.508 108.800 0.139 0.000 2.708 104 G HA2 0.236 4.195 3.960 -0.001 0.000 0.210 104 G HA3 0.236 4.195 3.960 -0.001 0.000 0.210 104 G C 1.634 176.568 174.900 0.057 0.000 1.141 104 G CA 2.105 47.345 45.100 0.234 0.000 0.788 104 G HN 1.814 nan 8.290 nan 0.000 0.531 105 T N -1.835 112.693 114.554 -0.043 0.000 3.100 105 T HA 0.199 4.548 4.350 -0.001 0.000 0.253 105 T C 1.610 176.150 174.700 -0.267 0.000 1.118 105 T CA 0.220 62.179 62.100 -0.235 0.000 1.058 105 T CB -0.158 68.613 68.868 -0.163 0.000 0.953 105 T HN 0.357 nan 8.240 nan 0.000 0.515 106 L N 0.246 121.352 121.223 -0.195 0.000 4.555 106 L HA -0.254 4.086 4.340 -0.001 0.000 0.431 106 L C 1.489 178.164 176.870 -0.325 0.000 1.136 106 L CA 0.640 55.336 54.840 -0.240 0.000 0.972 106 L CB -2.259 39.659 42.059 -0.235 0.000 1.999 106 L HN 0.692 nan 8.230 nan 0.000 0.900 107 G N -1.136 107.479 108.800 -0.308 0.000 2.136 107 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 107 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 107 G C 0.449 175.062 174.900 -0.478 0.000 0.989 107 G CA 0.573 45.476 45.100 -0.327 0.000 0.682 107 G HN 1.009 nan 8.290 nan 0.000 0.522 108 V N -2.819 116.742 119.914 -0.588 0.000 3.485 108 V HA 0.652 4.771 4.120 -0.001 0.000 0.280 108 V C 0.895 176.643 176.094 -0.576 0.000 1.495 108 V CA 1.252 63.063 62.300 -0.815 0.000 1.018 108 V CB 0.317 31.288 31.823 -1.420 0.000 0.818 108 V HN 1.435 nan 8.190 nan 0.000 0.436 109 S N 1.039 116.507 115.700 -0.387 0.000 2.709 109 S HA 0.677 5.147 4.470 -0.001 0.000 0.302 109 S C -0.607 173.921 174.600 -0.120 0.000 1.127 109 S CA -0.042 58.047 58.200 -0.185 0.000 0.905 109 S CB 2.165 65.279 63.200 -0.143 0.000 1.151 109 S HN 0.527 nan 8.310 nan 0.000 0.510 110 D N 0.162 120.534 120.400 -0.047 0.000 2.440 110 D HA 0.268 4.908 4.640 -0.001 0.000 0.269 110 D C 1.224 177.537 176.300 0.021 0.000 1.249 110 D CA -0.191 53.801 54.000 -0.013 0.000 1.055 110 D CB -0.879 39.928 40.800 0.012 0.000 1.104 110 D HN 0.436 nan 8.370 nan 0.000 0.561 111 T N -0.783 113.806 114.554 0.059 0.000 2.759 111 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 111 T C 1.132 175.970 174.700 0.230 0.000 1.042 111 T CA 1.330 63.504 62.100 0.123 0.000 1.140 111 T CB -0.185 68.731 68.868 0.080 0.000 0.864 111 T HN 0.439 nan 8.240 nan 0.000 0.455 112 K N 1.058 121.563 120.400 0.175 0.000 2.520 112 K HA 0.374 4.694 4.320 -0.001 0.000 0.205 112 K C 1.318 178.069 176.600 0.250 0.000 1.035 112 K CA 0.399 56.827 56.287 0.235 0.000 1.188 112 K CB -0.165 32.411 32.500 0.127 0.000 0.894 112 K HN 0.410 nan 8.250 nan 0.000 0.497 113 G N 0.973 109.836 108.800 0.105 0.000 2.153 113 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.252 113 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.252 113 G C 0.254 175.145 174.900 -0.016 0.000 0.994 113 G CA 0.356 45.351 45.100 -0.175 0.000 0.698 113 G HN 0.682 nan 8.290 nan 0.000 0.521 114 A N -0.854 121.991 122.820 0.041 0.000 2.294 114 A HA 1.081 5.400 4.320 -0.001 0.000 0.330 114 A C 0.751 178.409 177.584 0.124 0.000 1.133 114 A CA 0.416 52.500 52.037 0.078 0.000 0.836 114 A CB 1.786 20.815 19.000 0.049 0.000 1.190 114 A HN 2.133 nan 8.150 nan 0.000 0.492 115 G N -0.861 108.052 108.800 0.188 0.000 2.322 115 G HA2 0.424 4.383 3.960 -0.001 0.000 0.295 115 G HA3 0.424 4.383 3.960 -0.001 0.000 0.295 115 G C -1.532 173.547 174.900 0.298 0.000 1.369 115 G CA -0.654 44.603 45.100 0.261 0.000 0.821 115 G HN 1.036 nan 8.290 nan 0.000 0.536 116 H N -0.104 119.087 119.070 0.202 0.000 2.697 116 H HA 0.627 5.183 4.556 -0.001 0.000 0.270 116 H C -0.870 174.569 175.328 0.186 0.000 1.188 116 H CA -0.880 55.220 56.048 0.087 0.000 1.322 116 H CB 0.131 29.926 29.762 0.054 0.000 1.405 116 H HN 0.580 nan 8.280 nan 0.000 0.502 117 F N 1.660 121.631 119.950 0.034 0.000 2.744 117 F HA 0.528 5.054 4.527 -0.002 0.000 0.311 117 F C -2.429 173.365 175.800 -0.010 0.000 1.144 117 F CA -1.081 56.898 58.000 -0.036 0.000 0.938 117 F CB 0.735 39.730 39.000 -0.010 0.000 1.292 117 F HN -0.028 nan 8.300 nan 0.000 0.444 118 V N 1.360 121.268 119.914 -0.010 0.000 2.656 118 V HA 0.988 5.107 4.120 -0.001 0.000 0.307 118 V C -0.033 176.156 176.094 0.159 0.000 1.051 118 V CA 0.063 62.325 62.300 -0.063 0.000 0.893 118 V CB 1.284 33.071 31.823 -0.060 0.000 0.999 118 V HN 1.385 nan 8.190 nan 0.000 0.426 119 G N 2.448 111.376 108.800 0.214 0.000 2.550 119 G HA2 0.606 4.565 3.960 -0.001 0.000 0.293 119 G HA3 0.606 4.565 3.960 -0.001 0.000 0.293 119 G C -2.035 173.020 174.900 0.259 0.000 1.402 119 G CA -0.463 44.805 45.100 0.280 0.000 0.784 119 G HN 0.572 nan 8.290 nan 0.000 0.482 120 V N 1.168 121.261 119.914 0.299 0.000 2.407 120 V HA 0.479 4.598 4.120 -0.001 0.000 0.291 120 V C -0.135 175.972 176.094 0.022 0.000 1.018 120 V CA -0.745 61.645 62.300 0.150 0.000 0.842 120 V CB 0.959 32.925 31.823 0.237 0.000 0.996 120 V HN 0.946 nan 8.190 nan 0.000 0.426 121 E N 3.797 123.912 120.200 -0.141 0.000 2.222 121 E HA 0.681 5.030 4.350 -0.001 0.000 0.272 121 E C -1.524 174.791 176.600 -0.476 0.000 0.982 121 E CA -0.726 55.585 56.400 -0.148 0.000 0.842 121 E CB 1.707 31.381 29.700 -0.042 0.000 1.144 121 E HN 0.435 nan 8.360 nan 0.000 0.397 122 F N 1.276 121.191 119.950 -0.060 0.000 2.550 122 F HA 0.207 4.734 4.527 0.000 0.000 0.348 122 F C -0.291 175.538 175.800 0.048 0.000 1.219 122 F CA -0.925 57.021 58.000 -0.091 0.000 1.203 122 F CB 1.042 39.935 39.000 -0.178 0.000 1.436 122 F HN 0.435 nan 8.300 nan 0.000 0.541 123 D N 1.407 121.812 120.400 0.008 0.000 2.312 123 D HA 0.117 4.756 4.640 -0.001 0.000 0.252 123 D C 0.987 177.306 176.300 0.032 0.000 1.150 123 D CA 0.287 54.242 54.000 -0.074 0.000 0.870 123 D CB 1.499 42.035 40.800 -0.440 0.000 1.153 123 D HN 0.515 nan 8.370 nan 0.000 0.457 124 T N 0.982 115.643 114.554 0.178 0.000 3.129 124 T HA 0.158 4.508 4.350 -0.001 0.000 0.267 124 T C -0.050 174.810 174.700 0.267 0.000 1.018 124 T CA -0.427 61.802 62.100 0.215 0.000 0.903 124 T CB -0.246 68.752 68.868 0.216 0.000 1.067 124 T HN 0.340 nan 8.240 nan 0.000 0.549 125 Y N 1.221 121.609 120.300 0.146 0.000 2.441 125 Y HA 0.564 5.113 4.550 -0.002 0.000 0.334 125 Y C -0.765 175.254 175.900 0.198 0.000 1.061 125 Y CA -1.278 56.911 58.100 0.149 0.000 1.032 125 Y CB 2.233 40.767 38.460 0.123 0.000 1.266 125 Y HN 0.058 nan 8.280 nan 0.000 0.441 126 S N 4.843 120.271 115.700 -0.453 0.000 2.400 126 S HA 0.359 4.828 4.470 -0.001 0.000 0.295 126 S C -1.133 173.346 174.600 -0.202 0.000 1.113 126 S CA -0.492 57.587 58.200 -0.201 0.000 1.064 126 S CB -0.726 62.368 63.200 -0.176 0.000 0.990 126 S HN 0.676 nan 8.310 nan 0.000 0.502 127 N N 3.034 121.796 118.700 0.103 0.000 2.439 127 N HA 0.187 4.927 4.740 -0.001 0.000 0.249 127 N C 0.971 176.496 175.510 0.025 0.000 1.003 127 N CA -0.340 52.790 53.050 0.133 0.000 0.942 127 N CB 1.566 40.207 38.487 0.256 0.000 1.115 127 N HN 0.637 nan 8.380 nan 0.000 0.505 128 S N 1.386 117.067 115.700 -0.031 0.000 2.481 128 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 128 S C 1.395 175.941 174.600 -0.091 0.000 0.996 128 S CA 0.402 58.576 58.200 -0.044 0.000 0.942 128 S CB -0.163 63.012 63.200 -0.041 0.000 0.768 128 S HN 0.674 nan 8.310 nan 0.000 0.520 129 E N 0.951 121.021 120.200 -0.217 0.000 2.347 129 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 129 E C 0.273 176.621 176.600 -0.421 0.000 1.008 129 E CA 0.754 56.928 56.400 -0.377 0.000 0.852 129 E CB -0.549 28.820 29.700 -0.551 0.000 0.783 129 E HN 0.874 nan 8.360 nan 0.000 0.505 130 Y N 0.655 120.988 120.300 0.054 0.000 2.706 130 Y HA 0.293 4.842 4.550 -0.001 0.000 0.255 130 Y C 0.096 176.023 175.900 0.044 0.000 1.163 130 Y CA -0.826 57.309 58.100 0.057 0.000 1.174 130 Y CB 0.319 38.827 38.460 0.080 0.000 1.200 130 Y HN -0.153 nan 8.280 nan 0.000 0.544 131 N N 1.349 120.113 118.700 0.106 0.000 2.735 131 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 131 N C -1.085 174.449 175.510 0.039 0.000 1.083 131 N CA 1.018 54.102 53.050 0.058 0.000 0.703 131 N CB -0.838 37.684 38.487 0.057 0.000 1.005 131 N HN 0.442 nan 8.380 nan 0.000 0.550 132 D N 0.829 121.260 120.400 0.052 0.000 2.443 132 D HA 0.195 4.834 4.640 -0.001 0.000 0.239 132 D C -1.840 174.377 176.300 -0.138 0.000 1.136 132 D CA -0.659 53.332 54.000 -0.015 0.000 0.879 132 D CB 0.493 41.348 40.800 0.092 0.000 1.195 132 D HN 0.142 nan 8.370 nan 0.000 0.443 133 P HA 0.107 nan 4.420 nan 0.000 0.272 133 P C -1.969 175.226 177.300 -0.175 0.000 1.230 133 P CA -0.937 61.996 63.100 -0.279 0.000 0.788 133 P CB 0.283 31.712 31.700 -0.453 0.000 0.949 134 P HA -0.018 nan 4.420 nan 0.000 0.253 134 P C -0.266 177.028 177.300 -0.010 0.000 1.281 134 P CA 0.709 63.778 63.100 -0.052 0.000 0.792 134 P CB 0.010 31.686 31.700 -0.039 0.000 1.193 135 T N -4.319 110.262 114.554 0.046 0.000 2.812 135 T HA 0.345 4.694 4.350 -0.001 0.000 0.294 135 T C -0.673 174.205 174.700 0.297 0.000 1.159 135 T CA -0.807 61.362 62.100 0.116 0.000 1.008 135 T CB 0.908 69.834 68.868 0.097 0.000 1.289 135 T HN -0.315 nan 8.240 nan 0.000 0.514 136 D N 2.046 122.594 120.400 0.246 0.000 2.449 136 D HA 0.338 4.977 4.640 -0.001 0.000 0.236 136 D C 0.312 176.904 176.300 0.487 0.000 1.149 136 D CA 0.931 55.114 54.000 0.305 0.000 0.878 136 D CB 0.123 41.004 40.800 0.135 0.000 1.198 136 D HN 0.801 nan 8.370 nan 0.000 0.446 137 H N -2.434 116.884 119.070 0.413 0.000 3.003 137 H HA 0.498 5.053 4.556 -0.001 0.000 0.327 137 H C -1.572 173.903 175.328 0.246 0.000 1.353 137 H CA -0.976 55.274 56.048 0.336 0.000 1.142 137 H CB 0.007 29.875 29.762 0.177 0.000 1.864 137 H HN 0.089 nan 8.280 nan 0.000 0.529 138 V N 0.636 120.621 119.914 0.118 0.000 2.459 138 V HA 0.697 4.816 4.120 -0.001 0.000 0.295 138 V C 0.482 176.544 176.094 -0.053 0.000 1.029 138 V CA 0.078 62.248 62.300 -0.217 0.000 0.874 138 V CB 1.378 32.974 31.823 -0.379 0.000 0.985 138 V HN 1.053 nan 8.190 nan 0.000 0.438 139 G N 4.209 112.947 108.800 -0.105 0.000 2.659 139 G HA2 0.694 4.654 3.960 -0.001 0.000 0.296 139 G HA3 0.694 4.654 3.960 -0.001 0.000 0.296 139 G C -1.355 173.541 174.900 -0.006 0.000 1.369 139 G CA -0.617 44.490 45.100 0.012 0.000 0.937 139 G HN 0.425 nan 8.290 nan 0.000 0.485 140 I N 1.971 122.563 120.570 0.037 0.000 2.307 140 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 140 I C -1.002 175.152 176.117 0.061 0.000 1.021 140 I CA -0.737 60.598 61.300 0.058 0.000 1.224 140 I CB 1.218 39.253 38.000 0.058 0.000 1.376 140 I HN 0.262 nan 8.210 nan 0.000 0.470 141 D N 6.081 126.531 120.400 0.083 0.000 2.256 141 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 141 D C -0.332 175.907 176.300 -0.103 0.000 1.062 141 D CA -0.214 53.819 54.000 0.054 0.000 0.832 141 D CB 2.925 43.877 40.800 0.253 0.000 1.135 141 D HN 0.078 nan 8.370 nan 0.000 0.484 142 V N 3.450 123.249 119.914 -0.191 0.000 2.305 142 V HA 0.229 4.349 4.120 -0.001 0.000 0.275 142 V C 0.241 176.090 176.094 -0.408 0.000 1.020 142 V CA -0.756 61.375 62.300 -0.282 0.000 0.811 142 V CB 0.029 31.776 31.823 -0.128 0.000 1.031 142 V HN 0.708 nan 8.190 nan 0.000 0.439 143 N N 2.049 120.247 118.700 -0.836 0.000 2.747 143 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 143 N C -0.075 175.211 175.510 -0.374 0.000 1.107 143 N CA 0.934 53.571 53.050 -0.689 0.000 0.707 143 N CB -0.463 37.877 38.487 -0.245 0.000 1.054 143 N HN 0.754 nan 8.380 nan 0.000 0.555 144 S N -1.360 114.138 115.700 -0.336 0.000 2.675 144 S HA 0.269 4.738 4.470 -0.001 0.000 0.297 144 S C 0.259 174.975 174.600 0.194 0.000 1.035 144 S CA -0.351 57.891 58.200 0.069 0.000 0.852 144 S CB 0.840 64.039 63.200 -0.001 0.000 1.051 144 S HN 0.521 nan 8.310 nan 0.000 0.451 145 V N 0.135 120.113 119.914 0.106 0.000 3.646 145 V HA 0.395 4.514 4.120 -0.001 0.000 0.277 145 V C 0.593 176.717 176.094 0.051 0.000 1.274 145 V CA 0.940 63.257 62.300 0.028 0.000 1.164 145 V CB -0.352 31.340 31.823 -0.218 0.000 0.926 145 V HN 0.764 nan 8.190 nan 0.000 0.442 146 D N 2.141 122.585 120.400 0.073 0.000 2.522 146 D HA 0.189 4.828 4.640 -0.001 0.000 0.218 146 D C 0.137 176.482 176.300 0.075 0.000 1.149 146 D CA 0.223 54.287 54.000 0.107 0.000 0.981 146 D CB 0.456 41.319 40.800 0.105 0.000 1.041 146 D HN 0.445 nan 8.370 nan 0.000 0.518 147 S N 1.426 117.179 115.700 0.089 0.000 2.642 147 S HA -0.067 4.402 4.470 -0.001 0.000 0.308 147 S C 1.786 176.414 174.600 0.048 0.000 1.255 147 S CA -0.542 57.703 58.200 0.075 0.000 1.057 147 S CB 1.658 64.918 63.200 0.100 0.000 0.785 147 S HN 0.347 nan 8.310 nan 0.000 0.500 148 V N 3.024 122.958 119.914 0.033 0.000 2.515 148 V HA -0.007 4.112 4.120 -0.001 0.000 0.250 148 V C 0.950 177.060 176.094 0.026 0.000 1.058 148 V CA 1.620 63.933 62.300 0.021 0.000 1.064 148 V CB -0.283 31.546 31.823 0.011 0.000 0.675 148 V HN 0.818 nan 8.190 nan 0.000 0.461 149 K N -0.253 120.168 120.400 0.036 0.000 2.557 149 K HA 0.403 4.722 4.320 -0.001 0.000 0.257 149 K C -0.898 175.730 176.600 0.048 0.000 0.933 149 K CA -0.245 56.062 56.287 0.035 0.000 0.820 149 K CB 2.085 34.603 32.500 0.030 0.000 1.330 149 K HN 0.194 nan 8.250 nan 0.000 0.432 150 T N -1.049 113.535 114.554 0.049 0.000 2.907 150 T HA 0.673 5.022 4.350 -0.001 0.000 0.290 150 T C -1.216 173.529 174.700 0.075 0.000 1.066 150 T CA -0.815 61.333 62.100 0.081 0.000 1.012 150 T CB 1.839 70.749 68.868 0.070 0.000 1.184 150 T HN 0.293 nan 8.240 nan 0.000 0.522 151 V N 2.526 122.510 119.914 0.115 0.000 2.711 151 V HA 0.552 4.671 4.120 -0.001 0.000 0.304 151 V C -2.670 173.547 176.094 0.204 0.000 1.097 151 V CA -2.335 60.037 62.300 0.119 0.000 0.906 151 V CB 2.406 34.279 31.823 0.084 0.000 1.015 151 V HN 0.928 nan 8.190 nan 0.000 0.427 152 P HA 0.133 nan 4.420 nan 0.000 0.265 152 P C -1.196 176.317 177.300 0.355 0.000 1.193 152 P CA 0.401 63.652 63.100 0.252 0.000 0.765 152 P CB 0.577 32.371 31.700 0.157 0.000 0.823 153 W N 3.582 124.969 121.300 0.145 0.000 3.274 153 W HA 0.559 5.210 4.660 -0.014 0.000 0.353 153 W C -1.629 174.967 176.519 0.129 0.000 1.147 153 W CA -0.553 56.876 57.345 0.139 0.000 1.054 153 W CB 1.337 30.900 29.460 0.171 0.000 1.510 153 W HN 0.210 nan 8.180 nan 0.000 0.602 154 N N 1.311 119.560 118.700 -0.752 0.000 2.549 154 N HA 0.250 4.990 4.740 -0.001 0.000 0.290 154 N C -1.920 172.894 175.510 -1.159 0.000 1.122 154 N CA -0.271 52.390 53.050 -0.649 0.000 0.885 154 N CB 2.016 40.325 38.487 -0.297 0.000 1.455 154 N HN 0.291 nan 8.380 nan 0.000 0.521 155 S N 2.414 117.551 115.700 -0.938 0.000 2.439 155 S HA 0.409 4.878 4.470 -0.001 0.000 0.282 155 S C -0.576 173.851 174.600 -0.288 0.000 1.170 155 S CA -0.410 57.368 58.200 -0.704 0.000 1.054 155 S CB 0.034 63.018 63.200 -0.359 0.000 0.956 155 S HN 0.307 nan 8.310 nan 0.000 0.490 156 V N 5.474 125.274 119.914 -0.190 0.000 2.347 156 V HA 0.313 4.433 4.120 -0.001 0.000 0.280 156 V C 0.598 176.673 176.094 -0.031 0.000 1.021 156 V CA -0.712 61.532 62.300 -0.092 0.000 0.847 156 V CB 1.300 33.078 31.823 -0.074 0.000 0.990 156 V HN 0.906 nan 8.190 nan 0.000 0.444 157 S N 4.304 119.992 115.700 -0.020 0.000 2.575 157 S HA 0.343 4.813 4.470 -0.001 0.000 0.295 157 S C 1.403 176.008 174.600 0.008 0.000 1.267 157 S CA 1.041 59.242 58.200 0.002 0.000 1.074 157 S CB -0.159 63.041 63.200 -0.001 0.000 0.829 157 S HN 1.825 nan 8.310 nan 0.000 0.497 158 G N 2.864 111.677 108.800 0.021 0.000 2.176 158 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.253 158 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.253 158 G C 0.196 175.108 174.900 0.019 0.000 0.979 158 G CA 0.094 45.205 45.100 0.019 0.000 0.641 158 G HN 1.423 nan 8.290 nan 0.000 0.530 159 A N -0.066 122.765 122.820 0.019 0.000 2.304 159 A HA 0.760 5.079 4.320 -0.001 0.000 0.301 159 A C 0.342 177.922 177.584 -0.005 0.000 1.132 159 A CA -0.016 52.025 52.037 0.005 0.000 0.819 159 A CB 1.439 20.437 19.000 -0.004 0.000 1.094 159 A HN 1.101 nan 8.150 nan 0.000 0.492 160 V N 3.084 122.980 119.914 -0.030 0.000 2.408 160 V HA 0.272 4.392 4.120 -0.001 0.000 0.267 160 V C 0.013 176.020 176.094 -0.145 0.000 1.047 160 V CA -0.248 62.008 62.300 -0.073 0.000 0.937 160 V CB 0.917 32.716 31.823 -0.040 0.000 0.999 160 V HN 0.576 nan 8.190 nan 0.000 0.472 161 V N 6.021 125.738 119.914 -0.329 0.000 2.427 161 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 161 V C -0.022 175.791 176.094 -0.469 0.000 1.034 161 V CA -0.858 61.171 62.300 -0.452 0.000 0.893 161 V CB 1.766 33.083 31.823 -0.845 0.000 0.982 161 V HN 0.864 nan 8.190 nan 0.000 0.452 162 K N 3.495 123.727 120.400 -0.280 0.000 2.244 162 K HA 0.776 5.096 4.320 -0.001 0.000 0.260 162 K C -1.231 175.211 176.600 -0.263 0.000 0.951 162 K CA -0.519 55.628 56.287 -0.233 0.000 0.826 162 K CB 2.267 34.690 32.500 -0.128 0.000 1.108 162 K HN 0.431 nan 8.250 nan 0.000 0.433 163 V N 1.791 121.466 119.914 -0.399 0.000 2.680 163 V HA 0.511 4.631 4.120 -0.001 0.000 0.309 163 V C -0.632 175.193 176.094 -0.448 0.000 1.052 163 V CA -0.774 61.240 62.300 -0.477 0.000 0.908 163 V CB 2.169 33.485 31.823 -0.845 0.000 1.001 163 V HN 0.811 nan 8.190 nan 0.000 0.431 164 T N 3.306 117.709 114.554 -0.251 0.000 2.881 164 T HA 0.635 4.984 4.350 -0.001 0.000 0.291 164 T C -0.734 173.915 174.700 -0.085 0.000 0.990 164 T CA -0.414 61.592 62.100 -0.156 0.000 0.976 164 T CB 1.671 70.483 68.868 -0.094 0.000 0.970 164 T HN 0.374 nan 8.240 nan 0.000 0.438 165 V N 4.685 124.578 119.914 -0.034 0.000 2.604 165 V HA 0.628 4.747 4.120 -0.001 0.000 0.305 165 V C -0.541 175.590 176.094 0.062 0.000 1.043 165 V CA -0.816 61.525 62.300 0.067 0.000 0.888 165 V CB 1.831 33.764 31.823 0.184 0.000 0.995 165 V HN 0.807 nan 8.190 nan 0.000 0.429 166 I N 4.390 124.962 120.570 0.002 0.000 2.499 166 I HA 0.436 4.605 4.170 -0.001 0.000 0.288 166 I C -1.624 174.387 176.117 -0.176 0.000 1.048 166 I CA -0.728 60.507 61.300 -0.109 0.000 1.062 166 I CB 2.148 40.093 38.000 -0.091 0.000 1.238 166 I HN 0.643 nan 8.210 nan 0.000 0.426 167 Y N 5.288 125.235 120.300 -0.589 0.000 2.350 167 Y HA 0.433 4.982 4.550 -0.002 0.000 0.338 167 Y C -0.897 174.784 175.900 -0.365 0.000 0.961 167 Y CA -0.874 56.897 58.100 -0.549 0.000 1.100 167 Y CB 1.517 39.363 38.460 -1.023 0.000 1.179 167 Y HN 0.562 nan 8.280 nan 0.000 0.454 168 D N 3.017 123.004 120.400 -0.688 0.000 2.329 168 D HA 0.220 4.859 4.640 -0.001 0.000 0.232 168 D C 0.633 176.536 176.300 -0.662 0.000 1.088 168 D CA 0.001 53.712 54.000 -0.481 0.000 0.835 168 D CB 1.497 42.104 40.800 -0.321 0.000 1.078 168 D HN 0.563 nan 8.370 nan 0.000 0.495 169 S N 2.059 117.556 115.700 -0.338 0.000 2.356 169 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 169 S C 1.831 176.343 174.600 -0.146 0.000 1.032 169 S CA 0.963 59.063 58.200 -0.167 0.000 1.005 169 S CB -0.424 62.818 63.200 0.071 0.000 0.867 169 S HN 0.412 nan 8.310 nan 0.000 0.449 170 S N 2.230 117.858 115.700 -0.121 0.000 2.365 170 S HA -0.123 4.347 4.470 -0.001 0.000 0.225 170 S C 2.241 176.775 174.600 -0.111 0.000 1.039 170 S CA 1.881 60.028 58.200 -0.088 0.000 1.033 170 S CB -1.071 62.086 63.200 -0.072 0.000 0.887 170 S HN 0.934 nan 8.310 nan 0.000 0.447 171 T N -1.147 113.309 114.554 -0.164 0.000 3.065 171 T HA 0.244 4.594 4.350 -0.001 0.000 0.252 171 T C 0.447 175.033 174.700 -0.190 0.000 1.099 171 T CA 0.070 62.079 62.100 -0.151 0.000 1.063 171 T CB -0.421 68.361 68.868 -0.143 0.000 0.948 171 T HN 0.380 nan 8.240 nan 0.000 0.506 172 K N 1.272 121.480 120.400 -0.319 0.000 3.069 172 K HA -0.129 4.191 4.320 -0.001 0.000 0.267 172 K C -0.691 175.698 176.600 -0.351 0.000 1.082 172 K CA 0.666 56.726 56.287 -0.378 0.000 0.782 172 K CB -2.480 29.994 32.500 -0.044 0.000 1.230 172 K HN 0.465 nan 8.250 nan 0.000 0.488 173 T N 1.203 115.485 114.554 -0.452 0.000 2.799 173 T HA 0.442 4.791 4.350 -0.001 0.000 0.286 173 T C -0.300 174.282 174.700 -0.196 0.000 0.973 173 T CA -0.715 61.250 62.100 -0.225 0.000 1.035 173 T CB 1.362 70.132 68.868 -0.163 0.000 0.932 173 T HN 0.204 nan 8.240 nan 0.000 0.469 174 L N 4.468 125.730 121.223 0.064 0.000 2.276 174 L HA 0.590 4.929 4.340 -0.001 0.000 0.286 174 L C -0.058 176.865 176.870 0.089 0.000 1.024 174 L CA -0.105 54.847 54.840 0.186 0.000 0.826 174 L CB 0.705 42.952 42.059 0.313 0.000 1.211 174 L HN 0.711 nan 8.230 nan 0.000 0.422 175 S N 3.988 119.716 115.700 0.047 0.000 2.513 175 S HA 0.907 5.376 4.470 -0.001 0.000 0.299 175 S C -0.768 173.858 174.600 0.043 0.000 1.087 175 S CA -0.757 57.461 58.200 0.030 0.000 1.012 175 S CB 1.885 65.081 63.200 -0.008 0.000 1.044 175 S HN 0.364 nan 8.310 nan 0.000 0.485 176 V N 1.099 121.036 119.914 0.037 0.000 2.604 176 V HA 0.890 5.009 4.120 -0.001 0.000 0.305 176 V C -0.081 176.018 176.094 0.009 0.000 1.043 176 V CA -0.739 61.581 62.300 0.033 0.000 0.888 176 V CB 1.383 33.231 31.823 0.043 0.000 0.995 176 V HN 1.265 nan 8.190 nan 0.000 0.429 177 A N 3.822 126.639 122.820 -0.004 0.000 2.357 177 A HA 0.815 5.134 4.320 -0.001 0.000 0.295 177 A C -0.973 176.600 177.584 -0.018 0.000 1.121 177 A CA -0.511 51.521 52.037 -0.008 0.000 0.742 177 A CB 1.552 20.542 19.000 -0.017 0.000 1.181 177 A HN 0.711 nan 8.150 nan 0.000 0.454 178 V N 2.831 122.749 119.914 0.007 0.000 2.328 178 V HA 0.366 4.485 4.120 -0.001 0.000 0.278 178 V C 0.208 176.327 176.094 0.042 0.000 1.021 178 V CA -0.322 61.987 62.300 0.015 0.000 0.838 178 V CB 1.265 33.106 31.823 0.029 0.000 0.999 178 V HN 0.859 nan 8.190 nan 0.000 0.447 179 T N 5.290 119.845 114.554 0.001 0.000 2.723 179 T HA 0.236 4.586 4.350 -0.001 0.000 0.297 179 T C 0.415 175.147 174.700 0.053 0.000 0.925 179 T CA -0.062 62.051 62.100 0.022 0.000 1.030 179 T CB -0.008 68.852 68.868 -0.012 0.000 0.905 179 T HN 0.668 nan 8.240 nan 0.000 0.502 180 N N 1.804 120.573 118.700 0.114 0.000 2.322 180 N HA 0.029 4.769 4.740 -0.001 0.000 0.270 180 N C 1.033 176.573 175.510 0.051 0.000 1.286 180 N CA -0.599 52.529 53.050 0.129 0.000 0.948 180 N CB 0.599 39.188 38.487 0.169 0.000 1.164 180 N HN 0.566 nan 8.380 nan 0.000 0.551 181 D N -0.267 120.153 120.400 0.034 0.000 2.194 181 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 181 D C 1.222 177.529 176.300 0.011 0.000 0.964 181 D CA 1.050 55.056 54.000 0.010 0.000 0.846 181 D CB -0.082 40.718 40.800 -0.001 0.000 0.962 181 D HN 0.601 nan 8.370 nan 0.000 0.490 182 N N -1.528 117.182 118.700 0.016 0.000 2.515 182 N HA 0.049 4.788 4.740 -0.001 0.000 0.191 182 N C 1.324 176.846 175.510 0.019 0.000 1.182 182 N CA 0.672 53.730 53.050 0.014 0.000 0.879 182 N CB 0.471 38.965 38.487 0.012 0.000 0.984 182 N HN 0.188 nan 8.380 nan 0.000 0.453 183 G N 0.433 109.247 108.800 0.023 0.000 2.358 183 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.224 183 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.224 183 G C -0.364 174.557 174.900 0.034 0.000 1.073 183 G CA 0.124 45.238 45.100 0.023 0.000 0.635 183 G HN 0.473 nan 8.290 nan 0.000 0.509 184 D N 1.548 121.976 120.400 0.046 0.000 2.506 184 D HA 0.435 5.074 4.640 -0.001 0.000 0.234 184 D C 0.989 177.337 176.300 0.080 0.000 1.143 184 D CA 0.938 54.975 54.000 0.061 0.000 0.871 184 D CB 0.651 41.495 40.800 0.072 0.000 1.190 184 D HN 0.950 nan 8.370 nan 0.000 0.459 185 I N -1.986 118.627 120.570 0.073 0.000 2.562 185 I HA 0.600 4.769 4.170 -0.001 0.000 0.301 185 I C -0.339 175.835 176.117 0.094 0.000 1.003 185 I CA -0.541 60.805 61.300 0.076 0.000 1.127 185 I CB 2.258 40.283 38.000 0.042 0.000 1.304 185 I HN -0.023 nan 8.210 nan 0.000 0.446 186 T N 3.121 117.736 114.554 0.101 0.000 2.848 186 T HA 0.654 5.004 4.350 -0.001 0.000 0.285 186 T C -0.273 174.458 174.700 0.051 0.000 0.995 186 T CA -0.588 61.575 62.100 0.104 0.000 0.970 186 T CB 1.625 70.592 68.868 0.165 0.000 0.976 186 T HN 0.936 nan 8.240 nan 0.000 0.441 187 T N 0.493 115.071 114.554 0.041 0.000 2.916 187 T HA 0.868 5.217 4.350 -0.001 0.000 0.292 187 T C -0.792 173.919 174.700 0.018 0.000 1.064 187 T CA -0.914 61.198 62.100 0.020 0.000 1.011 187 T CB 1.729 70.607 68.868 0.017 0.000 1.152 187 T HN 0.653 nan 8.240 nan 0.000 0.510 188 I N 0.496 121.072 120.570 0.010 0.000 2.710 188 I HA 0.642 4.812 4.170 -0.001 0.000 0.290 188 I C -1.664 174.464 176.117 0.019 0.000 1.318 188 I CA -0.813 60.495 61.300 0.013 0.000 1.045 188 I CB 1.631 39.631 38.000 0.001 0.000 1.307 188 I HN 1.182 nan 8.210 nan 0.000 0.424 189 A N 5.535 128.368 122.820 0.021 0.000 2.435 189 A HA 0.891 5.210 4.320 -0.001 0.000 0.304 189 A C -1.334 176.266 177.584 0.028 0.000 1.064 189 A CA -0.436 51.615 52.037 0.023 0.000 0.727 189 A CB 2.050 21.054 19.000 0.006 0.000 1.284 189 A HN 0.611 nan 8.150 nan 0.000 0.415 190 Q N 0.623 120.447 119.800 0.040 0.000 2.386 190 Q HA 0.526 4.866 4.340 -0.001 0.000 0.274 190 Q C -2.116 173.916 176.000 0.053 0.000 1.011 190 Q CA -0.402 55.426 55.803 0.042 0.000 0.867 190 Q CB 2.126 30.895 28.738 0.052 0.000 1.409 190 Q HN 0.697 nan 8.270 nan 0.000 0.395 191 V N 3.680 123.615 119.914 0.035 0.000 2.408 191 V HA 0.553 4.673 4.120 -0.001 0.000 0.267 191 V C -0.642 175.495 176.094 0.071 0.000 1.047 191 V CA -0.279 62.043 62.300 0.037 0.000 0.937 191 V CB 1.163 32.988 31.823 0.003 0.000 0.999 191 V HN 0.620 nan 8.190 nan 0.000 0.472 192 V N 4.090 124.091 119.914 0.145 0.000 2.525 192 V HA 0.368 4.487 4.120 -0.001 0.000 0.299 192 V C -0.455 175.752 176.094 0.188 0.000 1.034 192 V CA -0.805 61.582 62.300 0.145 0.000 0.863 192 V CB 2.083 33.996 31.823 0.151 0.000 0.999 192 V HN 0.798 nan 8.190 nan 0.000 0.423 193 D N 3.915 124.366 120.400 0.086 0.000 2.393 193 D HA 0.307 4.947 4.640 -0.001 0.000 0.232 193 D C 1.014 177.320 176.300 0.011 0.000 1.192 193 D CA -0.030 54.005 54.000 0.057 0.000 0.882 193 D CB 1.264 42.056 40.800 -0.014 0.000 1.038 193 D HN 0.454 nan 8.370 nan 0.000 0.499 194 L N 3.390 124.630 121.223 0.028 0.000 2.093 194 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 194 L C 2.396 179.186 176.870 -0.133 0.000 1.085 194 L CA 0.728 55.541 54.840 -0.045 0.000 0.755 194 L CB -0.235 41.788 42.059 -0.061 0.000 0.904 194 L HN 0.400 nan 8.230 nan 0.000 0.435 195 K N 0.685 120.887 120.400 -0.329 0.000 2.097 195 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 195 K C 2.036 178.311 176.600 -0.542 0.000 1.049 195 K CA 1.364 57.127 56.287 -0.873 0.000 0.933 195 K CB 0.037 31.966 32.500 -0.953 0.000 0.717 195 K HN 0.279 nan 8.250 nan 0.000 0.442 196 A N 0.739 123.397 122.820 -0.270 0.000 2.021 196 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 196 A C 1.687 179.241 177.584 -0.050 0.000 1.163 196 A CA 0.809 52.758 52.037 -0.146 0.000 0.676 196 A CB 0.034 18.970 19.000 -0.107 0.000 0.818 196 A HN 0.109 nan 8.150 nan 0.000 0.453 197 K N -0.894 119.493 120.400 -0.022 0.000 2.284 197 K HA 0.362 4.682 4.320 -0.001 0.000 0.198 197 K C 0.266 176.974 176.600 0.179 0.000 1.048 197 K CA 0.376 56.690 56.287 0.046 0.000 0.987 197 K CB -0.032 32.472 32.500 0.005 0.000 0.800 197 K HN 0.421 nan 8.250 nan 0.000 0.486 198 L N 1.627 122.935 121.223 0.142 0.000 2.301 198 L HA 0.411 4.751 4.340 -0.001 0.000 0.264 198 L C -2.367 174.734 176.870 0.385 0.000 1.016 198 L CA -2.254 52.698 54.840 0.187 0.000 0.821 198 L CB 2.295 44.388 42.059 0.056 0.000 1.346 198 L HN -0.120 nan 8.230 nan 0.000 0.429 199 P HA 0.201 nan 4.420 nan 0.000 0.281 199 P C -0.322 177.053 177.300 0.125 0.000 1.281 199 P CA -0.430 62.847 63.100 0.296 0.000 0.811 199 P CB 0.965 32.727 31.700 0.103 0.000 1.154 200 E N -0.368 119.575 120.200 -0.428 0.000 2.110 200 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 200 E C 0.728 177.118 176.600 -0.350 0.000 0.988 200 E CA 1.166 57.026 56.400 -0.901 0.000 0.804 200 E CB -0.014 29.119 29.700 -0.946 0.000 0.745 200 E HN 0.305 nan 8.360 nan 0.000 0.458 201 R N 0.502 120.881 120.500 -0.202 0.000 2.393 201 R HA 0.337 4.676 4.340 -0.001 0.000 0.310 201 R C -0.757 175.487 176.300 -0.093 0.000 0.968 201 R CA -0.454 55.581 56.100 -0.109 0.000 0.867 201 R CB 1.653 31.895 30.300 -0.097 0.000 1.124 201 R HN -0.056 nan 8.270 nan 0.000 0.450 202 V N -1.092 118.764 119.914 -0.096 0.000 3.182 202 V HA 0.657 4.776 4.120 -0.001 0.000 0.308 202 V C -1.115 174.863 176.094 -0.193 0.000 1.240 202 V CA -1.122 61.065 62.300 -0.190 0.000 1.063 202 V CB 2.421 34.050 31.823 -0.324 0.000 1.076 202 V HN 0.611 nan 8.190 nan 0.000 0.446 203 K N 0.680 120.903 120.400 -0.295 0.000 2.378 203 K HA 0.703 5.023 4.320 -0.001 0.000 0.252 203 K C -1.957 174.360 176.600 -0.472 0.000 0.931 203 K CA -0.290 55.856 56.287 -0.235 0.000 0.794 203 K CB 2.260 34.655 32.500 -0.176 0.000 1.181 203 K HN 0.596 nan 8.250 nan 0.000 0.425 204 F N 0.348 120.091 119.950 -0.345 0.000 2.458 204 F HA 0.693 5.220 4.527 -0.000 0.000 0.330 204 F C 0.920 176.366 175.800 -0.589 0.000 1.082 204 F CA -0.100 57.568 58.000 -0.554 0.000 0.995 204 F CB 2.251 41.088 39.000 -0.271 0.000 1.170 204 F HN 0.668 nan 8.300 nan 0.000 0.478 205 G N 0.947 109.169 108.800 -0.964 0.000 2.490 205 G HA2 0.568 4.527 3.960 -0.001 0.000 0.308 205 G HA3 0.568 4.527 3.960 -0.001 0.000 0.308 205 G C -2.219 172.054 174.900 -1.045 0.000 1.286 205 G CA -0.771 43.781 45.100 -0.914 0.000 0.825 205 G HN 0.302 nan 8.290 nan 0.000 0.479 206 F N -0.014 119.765 119.950 -0.286 0.000 2.577 206 F HA 0.825 5.352 4.527 -0.001 0.000 0.318 206 F C 0.419 176.246 175.800 0.046 0.000 1.065 206 F CA -0.832 57.101 58.000 -0.112 0.000 0.929 206 F CB 2.766 41.577 39.000 -0.315 0.000 1.237 206 F HN 0.544 nan 8.300 nan 0.000 0.468 207 S N 1.362 117.167 115.700 0.174 0.000 2.572 207 S HA 0.903 5.372 4.470 -0.001 0.000 0.274 207 S C -1.432 173.067 174.600 -0.169 0.000 1.150 207 S CA -0.281 57.886 58.200 -0.055 0.000 0.944 207 S CB 1.272 64.294 63.200 -0.296 0.000 1.071 207 S HN 1.098 nan 8.310 nan 0.000 0.479 208 A N 2.502 125.177 122.820 -0.241 0.000 2.479 208 A HA 0.998 5.318 4.320 -0.001 0.000 0.296 208 A C -0.225 177.149 177.584 -0.349 0.000 1.121 208 A CA -0.300 51.479 52.037 -0.429 0.000 0.743 208 A CB 1.626 20.179 19.000 -0.745 0.000 1.323 208 A HN 1.872 nan 8.150 nan 0.000 0.415 209 S N -0.853 114.632 115.700 -0.359 0.000 2.688 209 S HA 0.950 5.419 4.470 -0.001 0.000 0.275 209 S C -0.261 174.299 174.600 -0.066 0.000 1.175 209 S CA -0.139 57.955 58.200 -0.176 0.000 0.818 209 S CB 1.159 64.272 63.200 -0.145 0.000 1.157 209 S HN 2.432 nan 8.310 nan 0.000 0.482 210 G N -0.113 108.667 108.800 -0.033 0.000 2.608 210 G HA2 0.667 4.626 3.960 -0.001 0.000 0.291 210 G HA3 0.667 4.626 3.960 -0.001 0.000 0.291 210 G C -0.693 174.182 174.900 -0.041 0.000 1.425 210 G CA -0.048 45.046 45.100 -0.010 0.000 0.787 210 G HN 1.522 nan 8.290 nan 0.000 0.484 211 S N -1.314 114.354 115.700 -0.053 0.000 2.788 211 S HA 0.761 5.230 4.470 -0.001 0.000 0.291 211 S C -0.367 174.217 174.600 -0.027 0.000 1.061 211 S CA -0.757 57.415 58.200 -0.045 0.000 0.923 211 S CB 1.023 64.184 63.200 -0.065 0.000 1.339 211 S HN 1.186 nan 8.310 nan 0.000 0.591 212 L N 0.724 121.945 121.223 -0.003 0.000 2.257 212 L HA 0.604 4.943 4.340 -0.001 0.000 0.290 212 L C 0.896 177.810 176.870 0.073 0.000 1.044 212 L CA 0.890 55.756 54.840 0.043 0.000 0.810 212 L CB 0.088 42.166 42.059 0.031 0.000 1.193 212 L HN 1.185 nan 8.230 nan 0.000 0.425 213 G N 3.051 111.969 108.800 0.197 0.000 2.213 213 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.236 213 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.236 213 G C 0.353 175.368 174.900 0.192 0.000 0.991 213 G CA -0.154 45.071 45.100 0.208 0.000 0.629 213 G HN 1.145 nan 8.290 nan 0.000 0.517 214 G N 0.319 109.167 108.800 0.079 0.000 2.938 214 G HA2 0.691 4.651 3.960 -0.001 0.000 0.308 214 G HA3 0.691 4.651 3.960 -0.001 0.000 0.308 214 G C -0.316 174.566 174.900 -0.030 0.000 1.422 214 G CA -0.474 44.618 45.100 -0.013 0.000 1.071 214 G HN 0.515 nan 8.290 nan 0.000 0.530 215 R N 1.194 121.673 120.500 -0.035 0.000 2.707 215 R HA 0.690 5.029 4.340 -0.001 0.000 0.272 215 R C -0.962 175.261 176.300 -0.129 0.000 1.011 215 R CA -0.989 55.026 56.100 -0.142 0.000 0.893 215 R CB 2.436 32.484 30.300 -0.420 0.000 1.233 215 R HN 0.693 nan 8.270 nan 0.000 0.464 216 Q N 0.917 120.598 119.800 -0.199 0.000 2.687 216 Q HA 0.390 4.730 4.340 -0.001 0.000 0.295 216 Q C -1.414 174.339 176.000 -0.411 0.000 0.920 216 Q CA -0.920 54.724 55.803 -0.266 0.000 0.766 216 Q CB 1.290 29.882 28.738 -0.242 0.000 1.467 216 Q HN 0.522 nan 8.270 nan 0.000 0.415 217 I N 2.080 122.472 120.570 -0.295 0.000 2.471 217 I HA 0.180 4.350 4.170 -0.001 0.000 0.286 217 I C -0.621 175.319 176.117 -0.295 0.000 1.079 217 I CA -0.050 61.120 61.300 -0.217 0.000 1.398 217 I CB 0.305 38.250 38.000 -0.091 0.000 1.403 217 I HN 0.494 nan 8.210 nan 0.000 0.530 218 H N 6.741 125.795 119.070 -0.027 0.000 2.685 218 H HA 0.586 5.140 4.556 -0.002 0.000 0.307 218 H C -0.894 174.405 175.328 -0.049 0.000 1.017 218 H CA -0.499 55.522 56.048 -0.044 0.000 1.237 218 H CB 0.857 30.574 29.762 -0.075 0.000 1.409 218 H HN 0.382 nan 8.280 nan 0.000 0.488 219 L N 3.883 125.154 121.223 0.080 0.000 2.362 219 L HA 0.489 4.828 4.340 -0.001 0.000 0.271 219 L C -0.670 176.207 176.870 0.011 0.000 1.002 219 L CA -0.999 53.864 54.840 0.038 0.000 0.818 219 L CB 2.056 44.153 42.059 0.063 0.000 1.298 219 L HN 0.498 nan 8.230 nan 0.000 0.420 220 I N 2.332 122.853 120.570 -0.082 0.000 2.362 220 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 220 I C 0.702 176.874 176.117 0.093 0.000 0.994 220 I CA -0.162 61.035 61.300 -0.172 0.000 1.158 220 I CB 1.706 39.351 38.000 -0.592 0.000 1.315 220 I HN 0.719 nan 8.210 nan 0.000 0.451 221 R N 2.937 123.550 120.500 0.187 0.000 2.175 221 R HA 0.168 4.507 4.340 -0.001 0.000 0.202 221 R C 0.196 176.705 176.300 0.349 0.000 1.018 221 R CA 0.333 56.592 56.100 0.264 0.000 1.029 221 R CB 0.406 30.800 30.300 0.156 0.000 0.959 221 R HN 0.769 nan 8.270 nan 0.000 0.480 222 S N -1.499 114.438 115.700 0.395 0.000 2.615 222 S HA 0.529 4.999 4.470 -0.001 0.000 0.269 222 S C -2.102 172.898 174.600 0.667 0.000 1.161 222 S CA -1.000 57.432 58.200 0.386 0.000 0.817 222 S CB 2.054 65.393 63.200 0.232 0.000 1.131 222 S HN 0.262 nan 8.310 nan 0.000 0.467 223 W N 1.714 123.275 121.300 0.434 0.000 4.000 223 W HA 0.587 5.244 4.660 -0.005 0.000 0.302 223 W C -1.606 175.186 176.519 0.454 0.000 1.206 223 W CA -0.322 57.359 57.345 0.561 0.000 1.286 223 W CB 1.013 30.953 29.460 0.801 0.000 1.234 223 W HN 1.186 nan 8.180 nan 0.000 0.477 224 S N 4.528 120.424 115.700 0.326 0.000 2.566 224 S HA 0.918 5.388 4.470 -0.001 0.000 0.298 224 S C -1.352 173.081 174.600 -0.278 0.000 1.083 224 S CA -0.735 57.395 58.200 -0.116 0.000 0.978 224 S CB 2.854 66.022 63.200 -0.053 0.000 1.073 224 S HN 0.732 nan 8.310 nan 0.000 0.491 225 F N 0.233 119.638 119.950 -0.909 0.000 2.650 225 F HA 0.627 5.153 4.527 -0.002 0.000 0.310 225 F C -1.588 173.769 175.800 -0.737 0.000 1.112 225 F CA -0.060 57.398 58.000 -0.902 0.000 0.986 225 F CB 1.933 39.943 39.000 -1.651 0.000 1.285 225 F HN 0.725 nan 8.300 nan 0.000 0.440 226 T N 3.286 117.292 114.554 -0.915 0.000 3.071 226 T HA 0.522 4.871 4.350 -0.001 0.000 0.311 226 T C -1.325 173.021 174.700 -0.589 0.000 1.042 226 T CA -0.797 60.987 62.100 -0.527 0.000 1.028 226 T CB 1.473 70.170 68.868 -0.285 0.000 1.068 226 T HN 0.707 nan 8.240 nan 0.000 0.451 227 S N 1.818 117.341 115.700 -0.295 0.000 2.566 227 S HA 0.904 5.373 4.470 -0.001 0.000 0.298 227 S C -0.782 173.839 174.600 0.036 0.000 1.083 227 S CA -0.760 57.396 58.200 -0.072 0.000 0.978 227 S CB 2.097 65.371 63.200 0.123 0.000 1.073 227 S HN 0.524 nan 8.310 nan 0.000 0.491 228 T N 2.368 116.969 114.554 0.078 0.000 2.991 228 T HA 0.557 4.906 4.350 -0.001 0.000 0.303 228 T C -1.618 173.146 174.700 0.106 0.000 1.015 228 T CA -0.456 61.687 62.100 0.071 0.000 1.007 228 T CB 1.264 70.151 68.868 0.031 0.000 1.034 228 T HN 0.683 nan 8.240 nan 0.000 0.446 229 L N 4.167 125.454 121.223 0.106 0.000 2.349 229 L HA 0.688 5.027 4.340 -0.001 0.000 0.278 229 L C -1.082 175.840 176.870 0.086 0.000 0.996 229 L CA -0.700 54.211 54.840 0.118 0.000 0.825 229 L CB 0.998 43.138 42.059 0.135 0.000 1.243 229 L HN 0.651 nan 8.230 nan 0.000 0.412 230 I N 3.749 124.367 120.570 0.081 0.000 2.416 230 I HA 0.183 4.353 4.170 -0.001 0.000 0.288 230 I C 0.818 176.973 176.117 0.064 0.000 1.051 230 I CA 0.242 61.578 61.300 0.061 0.000 1.375 230 I CB 1.464 39.495 38.000 0.051 0.000 1.407 230 I HN 0.794 nan 8.210 nan 0.000 0.516 231 T N 0.927 115.512 114.554 0.052 0.000 3.268 231 T HA 0.270 4.619 4.350 -0.001 0.000 0.244 231 T C 0.115 174.839 174.700 0.041 0.000 0.915 231 T CA -0.449 61.680 62.100 0.048 0.000 0.935 231 T CB -0.277 68.615 68.868 0.041 0.000 1.110 231 T HN 0.692 nan 8.240 nan 0.000 0.573 232 T N 0.000 114.579 114.554 0.041 0.000 3.816 232 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658