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 3buf_1_A DATA FIRST_RESID -4 DATA SEQUENCE RGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GXXXXXXXXX XXXSVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE ASIKAASSXX XFPDGFWLGE QLVcWQAXXX XWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVXXXXXX XXDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHXXXXX RTAAVEGPFV TLDMEDcGYN I 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 -4 R HA 0.000 nan 4.340 nan 0.000 0.208 -4 R C 0.000 176.382 176.300 0.137 0.000 0.893 -4 R CA 0.000 56.134 56.100 0.057 0.000 0.921 -4 R CB 0.000 30.366 30.300 0.109 0.000 0.687 -3 G N -0.243 108.571 108.800 0.023 0.000 3.651 -3 G HA2 0.221 4.181 3.960 -0.000 0.000 0.279 -3 G HA3 0.221 4.181 3.960 -0.000 0.000 0.279 -3 G C -0.533 174.351 174.900 -0.027 0.000 1.024 -3 G CA 0.203 45.347 45.100 0.072 0.000 0.813 -3 G HN 0.034 nan 8.290 nan 0.000 0.518 -2 S N -0.199 115.335 115.700 -0.276 0.000 2.668 -2 S HA 0.646 5.116 4.470 -0.000 0.000 0.277 -2 S C -1.663 172.610 174.600 -0.544 0.000 1.170 -2 S CA -0.550 57.510 58.200 -0.234 0.000 0.994 -2 S CB 0.519 63.621 63.200 -0.163 0.000 1.051 -2 S HN 0.119 nan 8.310 nan 0.000 0.484 -1 F N 4.186 124.145 119.950 0.015 0.000 2.627 -1 F HA 0.191 4.718 4.527 -0.000 0.000 0.344 -1 F C 1.287 177.106 175.800 0.031 0.000 1.505 -1 F CA -0.703 57.317 58.000 0.032 0.000 1.111 -1 F CB 0.587 39.616 39.000 0.049 0.000 1.585 -1 F HN 0.471 nan 8.300 nan 0.000 0.582 0 V N -2.306 117.677 119.914 0.114 0.000 2.568 0 V HA -0.241 3.878 4.120 -0.000 0.000 0.253 0 V C 1.705 177.856 176.094 0.095 0.000 1.072 0 V CA 2.078 64.427 62.300 0.081 0.000 1.084 0 V CB -0.454 31.390 31.823 0.035 0.000 0.676 0 V HN 0.413 nan 8.190 nan 0.000 0.469 1 E N 0.772 121.047 120.200 0.126 0.000 2.204 1 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 1 E C 2.029 178.724 176.600 0.157 0.000 0.989 1 E CA 1.658 58.144 56.400 0.144 0.000 0.824 1 E CB -0.459 29.333 29.700 0.153 0.000 0.756 1 E HN 0.627 nan 8.360 nan 0.000 0.477 2 M N 0.071 119.770 119.600 0.164 0.000 2.465 2 M HA 0.110 4.590 4.480 -0.000 0.000 0.249 2 M C 0.030 176.382 176.300 0.087 0.000 1.130 2 M CA -0.058 55.322 55.300 0.133 0.000 1.067 2 M CB 0.831 33.509 32.600 0.130 0.000 1.394 2 M HN -0.150 nan 8.290 nan 0.000 0.483 3 V N 2.507 122.472 119.914 0.085 0.000 2.599 3 V HA -0.093 4.027 4.120 -0.000 0.000 0.300 3 V C 0.596 176.693 176.094 0.006 0.000 1.034 3 V CA 0.849 63.180 62.300 0.052 0.000 1.115 3 V CB 0.476 32.327 31.823 0.047 0.000 0.934 3 V HN 0.560 nan 8.190 nan 0.000 0.485 4 D N 3.024 123.423 120.400 -0.001 0.000 2.981 4 D HA -0.183 4.457 4.640 -0.000 0.000 0.223 4 D C 1.023 177.281 176.300 -0.070 0.000 1.151 4 D CA 1.126 55.108 54.000 -0.032 0.000 0.827 4 D CB -0.847 39.928 40.800 -0.042 0.000 1.101 4 D HN 0.883 nan 8.370 nan 0.000 0.426 5 N N 0.041 118.713 118.700 -0.047 0.000 2.461 5 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 5 N C 0.449 175.937 175.510 -0.038 0.000 1.134 5 N CA 0.266 53.286 53.050 -0.051 0.000 0.878 5 N CB -0.034 38.474 38.487 0.034 0.000 0.972 5 N HN 0.401 nan 8.380 nan 0.000 0.456 6 L N 0.221 121.417 121.223 -0.047 0.000 2.331 6 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 6 L C 0.311 177.102 176.870 -0.133 0.000 1.022 6 L CA -0.882 53.918 54.840 -0.066 0.000 0.812 6 L CB 1.532 43.596 42.059 0.007 0.000 1.257 6 L HN -0.059 nan 8.230 nan 0.000 0.435 7 R N 0.745 121.013 120.500 -0.386 0.000 2.855 7 R HA 0.877 5.217 4.340 -0.000 0.000 0.266 7 R C -0.553 175.286 176.300 -0.768 0.000 1.034 7 R CA -0.847 54.937 56.100 -0.527 0.000 0.944 7 R CB 2.124 32.078 30.300 -0.577 0.000 1.219 7 R HN 0.834 nan 8.270 nan 0.000 0.474 8 G N 0.292 108.805 108.800 -0.478 0.000 2.495 8 G HA2 0.411 4.371 3.960 -0.000 0.000 0.294 8 G HA3 0.411 4.371 3.960 -0.000 0.000 0.294 8 G C -1.658 173.182 174.900 -0.100 0.000 1.397 8 G CA -0.653 44.276 45.100 -0.285 0.000 0.790 8 G HN 0.213 nan 8.290 nan 0.000 0.486 9 K N 0.175 120.557 120.400 -0.031 0.000 2.316 9 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 9 K C 0.013 176.564 176.600 -0.081 0.000 0.934 9 K CA -0.581 55.685 56.287 -0.036 0.000 0.802 9 K CB 2.094 34.605 32.500 0.019 0.000 1.171 9 K HN 0.485 nan 8.250 nan 0.000 0.426 10 S N 0.970 116.626 115.700 -0.073 0.000 2.673 10 S HA 0.100 4.569 4.470 -0.000 0.000 0.308 10 S C 1.244 175.828 174.600 -0.028 0.000 1.246 10 S CA 1.701 59.867 58.200 -0.056 0.000 1.077 10 S CB -0.471 62.711 63.200 -0.030 0.000 0.814 10 S HN 0.872 nan 8.310 nan 0.000 0.503 11 G N 4.184 112.975 108.800 -0.015 0.000 2.234 11 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 11 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 11 G C 0.531 175.452 174.900 0.035 0.000 0.987 11 G CA 0.688 45.797 45.100 0.015 0.000 0.625 11 G HN 0.708 nan 8.290 nan 0.000 0.532 12 Q N 0.290 120.116 119.800 0.044 0.000 2.220 12 Q HA 0.461 4.801 4.340 -0.000 0.000 0.205 12 Q C 1.246 177.382 176.000 0.226 0.000 0.865 12 Q CA 0.421 56.315 55.803 0.152 0.000 0.960 12 Q CB 0.710 29.539 28.738 0.152 0.000 1.097 12 Q HN 1.641 nan 8.270 nan 0.000 0.493 13 G N 0.505 109.336 108.800 0.051 0.000 2.795 13 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.664 13 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.664 13 G C -1.218 173.620 174.900 -0.105 0.000 1.381 13 G CA -0.903 44.201 45.100 0.007 0.000 0.853 13 G HN 0.197 nan 8.290 nan 0.000 0.545 14 Y N 0.118 120.392 120.300 -0.042 0.000 2.360 14 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 14 Y C 0.691 176.541 175.900 -0.083 0.000 1.039 14 Y CA -0.159 57.890 58.100 -0.086 0.000 1.109 14 Y CB 1.719 40.119 38.460 -0.100 0.000 1.201 14 Y HN 0.786 nan 8.280 nan 0.000 0.458 15 Y N 0.209 120.534 120.300 0.042 0.000 2.536 15 Y HA 0.834 5.384 4.550 -0.000 0.000 0.347 15 Y C -1.596 174.317 175.900 0.021 0.000 1.000 15 Y CA -1.715 56.374 58.100 -0.018 0.000 1.051 15 Y CB 0.986 39.460 38.460 0.024 0.000 1.259 15 Y HN 0.418 nan 8.280 nan 0.000 0.468 16 V N 1.898 121.918 119.914 0.177 0.000 2.769 16 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 16 V C -0.723 175.466 176.094 0.159 0.000 1.061 16 V CA -0.908 61.455 62.300 0.104 0.000 0.931 16 V CB 1.799 33.621 31.823 -0.001 0.000 1.010 16 V HN 0.980 nan 8.190 nan 0.000 0.433 17 E N 5.246 125.537 120.200 0.152 0.000 2.290 17 E HA 0.425 4.775 4.350 -0.000 0.000 0.277 17 E C -0.846 175.781 176.600 0.045 0.000 1.035 17 E CA -0.166 56.310 56.400 0.126 0.000 0.873 17 E CB 0.776 30.569 29.700 0.154 0.000 1.029 17 E HN 0.646 nan 8.360 nan 0.000 0.419 18 M N 2.268 121.881 119.600 0.022 0.000 2.619 18 M HA 0.316 4.796 4.480 -0.000 0.000 0.297 18 M C -0.561 175.736 176.300 -0.005 0.000 1.229 18 M CA -0.940 54.344 55.300 -0.026 0.000 0.860 18 M CB 2.471 35.025 32.600 -0.075 0.000 1.741 18 M HN 0.515 nan 8.290 nan 0.000 0.462 19 T N -0.235 114.310 114.554 -0.014 0.000 2.841 19 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 19 T C -0.654 174.049 174.700 0.005 0.000 1.000 19 T CA -0.796 61.303 62.100 -0.002 0.000 0.977 19 T CB 1.377 70.243 68.868 -0.002 0.000 0.979 19 T HN 0.645 nan 8.240 nan 0.000 0.446 20 V N -0.410 119.494 119.914 -0.018 0.000 2.656 20 V HA 0.984 5.104 4.120 -0.000 0.000 0.307 20 V C 0.513 176.625 176.094 0.031 0.000 1.051 20 V CA 0.175 62.443 62.300 -0.054 0.000 0.893 20 V CB 0.527 32.144 31.823 -0.343 0.000 0.999 20 V HN 1.953 nan 8.190 nan 0.000 0.426 21 G N 3.387 112.247 108.800 0.100 0.000 2.796 21 G HA2 0.109 4.069 3.960 -0.000 0.000 0.571 21 G HA3 0.109 4.069 3.960 -0.000 0.000 0.571 21 G C -0.402 174.566 174.900 0.114 0.000 1.370 21 G CA -0.311 44.893 45.100 0.173 0.000 0.856 21 G HN 1.848 nan 8.290 nan 0.000 0.538 22 S N 2.213 117.980 115.700 0.111 0.000 2.647 22 S HA 0.720 5.190 4.470 -0.000 0.000 0.300 22 S C -2.290 172.347 174.600 0.062 0.000 1.129 22 S CA -0.663 57.581 58.200 0.073 0.000 1.029 22 S CB 2.756 65.994 63.200 0.065 0.000 1.007 22 S HN 0.814 nan 8.310 nan 0.000 0.484 23 P HA 0.312 nan 4.420 nan 0.000 0.272 23 P C -2.908 174.417 177.300 0.042 0.000 1.230 23 P CA -1.668 61.453 63.100 0.036 0.000 0.788 23 P CB -0.816 30.898 31.700 0.023 0.000 0.949 24 P HA 0.102 nan 4.420 nan 0.000 0.264 24 P C -0.527 176.788 177.300 0.025 0.000 1.193 24 P CA 0.595 63.713 63.100 0.030 0.000 0.763 24 P CB 0.145 31.854 31.700 0.016 0.000 0.810 25 Q N 1.498 121.318 119.800 0.033 0.000 2.347 25 Q HA 0.296 4.635 4.340 -0.000 0.000 0.262 25 Q C -0.302 175.702 176.000 0.007 0.000 0.980 25 Q CA -0.453 55.363 55.803 0.022 0.000 0.867 25 Q CB 1.007 29.780 28.738 0.058 0.000 1.242 25 Q HN 0.349 nan 8.270 nan 0.000 0.453 26 T N 4.079 118.633 114.554 0.001 0.000 2.814 26 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 26 T C -0.203 174.502 174.700 0.007 0.000 0.956 26 T CA -0.032 62.071 62.100 0.005 0.000 1.123 26 T CB 0.130 69.001 68.868 0.006 0.000 0.902 26 T HN 0.324 nan 8.240 nan 0.000 0.528 27 L N 3.504 124.739 121.223 0.021 0.000 2.409 27 L HA 0.511 4.851 4.340 -0.000 0.000 0.262 27 L C -0.279 176.626 176.870 0.058 0.000 0.992 27 L CA -1.263 53.596 54.840 0.033 0.000 0.817 27 L CB 1.969 44.048 42.059 0.034 0.000 1.350 27 L HN 0.404 nan 8.230 nan 0.000 0.411 28 N N 2.995 121.726 118.700 0.051 0.000 2.426 28 N HA 0.540 5.280 4.740 -0.000 0.000 0.275 28 N C -1.033 174.553 175.510 0.127 0.000 1.019 28 N CA -0.274 52.821 53.050 0.076 0.000 0.941 28 N CB 1.741 40.148 38.487 -0.135 0.000 1.123 28 N HN 0.331 nan 8.380 nan 0.000 0.486 29 I N 2.609 123.275 120.570 0.159 0.000 2.447 29 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 29 I C -0.021 176.089 176.117 -0.010 0.000 1.023 29 I CA -0.889 60.470 61.300 0.099 0.000 1.083 29 I CB 1.594 39.653 38.000 0.097 0.000 1.245 29 I HN 0.275 nan 8.210 nan 0.000 0.434 30 L N 7.452 128.515 121.223 -0.267 0.000 2.513 30 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 30 L C -0.151 176.558 176.870 -0.269 0.000 1.187 30 L CA 0.470 55.010 54.840 -0.500 0.000 0.895 30 L CB 0.586 41.951 42.059 -1.158 0.000 1.147 30 L HN 0.346 nan 8.230 nan 0.000 0.483 31 V N 5.290 125.093 119.914 -0.185 0.000 2.389 31 V HA 0.228 4.348 4.120 -0.000 0.000 0.264 31 V C -0.281 175.720 176.094 -0.155 0.000 1.049 31 V CA -0.245 61.952 62.300 -0.172 0.000 0.932 31 V CB 0.949 32.682 31.823 -0.149 0.000 1.011 31 V HN 0.771 nan 8.190 nan 0.000 0.475 32 D N 3.180 123.490 120.400 -0.149 0.000 2.473 32 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 32 D C 1.023 177.290 176.300 -0.055 0.000 1.233 32 D CA -0.233 53.719 54.000 -0.080 0.000 0.908 32 D CB 1.835 42.607 40.800 -0.046 0.000 1.170 32 D HN 0.572 nan 8.370 nan 0.000 0.558 33 T N -0.089 114.441 114.554 -0.041 0.000 3.148 33 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 33 T C 1.433 176.269 174.700 0.226 0.000 1.134 33 T CA 0.280 62.407 62.100 0.046 0.000 1.051 33 T CB 0.195 68.975 68.868 -0.146 0.000 0.959 33 T HN 0.301 nan 8.240 nan 0.000 0.525 34 G N 0.822 109.723 108.800 0.168 0.000 3.337 34 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 34 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 34 G C 0.257 175.259 174.900 0.171 0.000 1.131 34 G CA 0.084 45.326 45.100 0.237 0.000 0.773 34 G HN 0.749 nan 8.290 nan 0.000 0.544 35 S N -1.979 113.776 115.700 0.092 0.000 2.671 35 S HA 0.668 5.137 4.470 -0.000 0.000 0.277 35 S C -0.055 174.568 174.600 0.037 0.000 1.165 35 S CA -0.329 57.910 58.200 0.065 0.000 0.822 35 S CB 1.849 65.145 63.200 0.160 0.000 1.150 35 S HN -0.078 nan 8.310 nan 0.000 0.479 36 S N 0.062 115.798 115.700 0.060 0.000 2.847 36 S HA 0.376 4.845 4.470 -0.000 0.000 0.254 36 S C -0.550 174.131 174.600 0.135 0.000 1.039 36 S CA -0.437 57.802 58.200 0.065 0.000 1.113 36 S CB -0.336 62.883 63.200 0.031 0.000 1.092 36 S HN 0.691 nan 8.310 nan 0.000 0.620 37 N N 1.178 119.990 118.700 0.187 0.000 2.430 37 N HA 0.430 5.169 4.740 -0.000 0.000 0.292 37 N C -1.292 174.368 175.510 0.249 0.000 1.051 37 N CA -0.427 52.770 53.050 0.244 0.000 0.917 37 N CB 1.036 39.738 38.487 0.358 0.000 1.164 37 N HN 0.263 nan 8.380 nan 0.000 0.484 38 F N 2.372 122.355 119.950 0.055 0.000 2.404 38 F HA 0.579 5.106 4.527 -0.000 0.000 0.359 38 F C -0.336 175.423 175.800 -0.068 0.000 1.134 38 F CA -0.696 57.288 58.000 -0.026 0.000 1.160 38 F CB 0.250 39.243 39.000 -0.011 0.000 1.186 38 F HN 0.423 nan 8.300 nan 0.000 0.526 39 A N 6.277 128.911 122.820 -0.310 0.000 2.374 39 A HA 0.713 5.032 4.320 -0.000 0.000 0.305 39 A C -1.381 175.920 177.584 -0.472 0.000 1.053 39 A CA -0.549 51.147 52.037 -0.569 0.000 0.726 39 A CB 1.600 19.947 19.000 -1.088 0.000 1.229 39 A HN 0.870 nan 8.150 nan 0.000 0.431 40 V N 0.059 119.744 119.914 -0.383 0.000 2.841 40 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 40 V C 0.370 176.502 176.094 0.062 0.000 1.090 40 V CA -0.203 62.016 62.300 -0.135 0.000 0.930 40 V CB 1.209 32.875 31.823 -0.262 0.000 1.014 40 V HN 1.708 nan 8.190 nan 0.000 0.425 41 G N 2.279 111.225 108.800 0.243 0.000 2.265 41 G HA2 0.479 4.438 3.960 -0.000 0.000 0.240 41 G HA3 0.479 4.438 3.960 -0.000 0.000 0.240 41 G C 0.594 175.595 174.900 0.168 0.000 1.270 41 G CA 0.238 45.456 45.100 0.196 0.000 0.901 41 G HN 2.042 nan 8.290 nan 0.000 0.507 42 A N 1.496 124.386 122.820 0.116 0.000 2.609 42 A HA 0.782 5.102 4.320 -0.000 0.000 0.286 42 A C 0.717 178.304 177.584 0.005 0.000 1.138 42 A CA 0.779 52.890 52.037 0.123 0.000 0.960 42 A CB 0.180 19.209 19.000 0.049 0.000 1.208 42 A HN 1.912 nan 8.150 nan 0.000 0.541 43 A N 0.388 123.051 122.820 -0.262 0.000 2.594 43 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 43 A C -3.091 173.892 177.584 -1.002 0.000 1.071 43 A CA -1.376 50.341 52.037 -0.533 0.000 0.685 43 A CB 0.927 19.797 19.000 -0.215 0.000 1.285 43 A HN -0.025 nan 8.150 nan 0.000 0.405 44 P HA 0.013 nan 4.420 nan 0.000 0.231 44 P C -0.295 176.793 177.300 -0.353 0.000 1.756 44 P CA 0.208 62.845 63.100 -0.772 0.000 0.990 44 P CB -0.739 30.726 31.700 -0.392 0.000 1.973 45 H N 4.032 122.858 119.070 -0.405 0.000 3.034 45 H HA 0.021 4.577 4.556 -0.000 0.000 0.324 45 H C -1.059 174.109 175.328 -0.267 0.000 1.015 45 H CA -0.849 55.018 56.048 -0.302 0.000 1.429 45 H CB 0.975 30.569 29.762 -0.280 0.000 1.429 45 H HN 0.139 nan 8.280 nan 0.000 0.585 46 P HA -0.148 nan 4.420 nan 0.000 0.222 46 P C 1.241 178.617 177.300 0.126 0.000 1.147 46 P CA 1.227 64.230 63.100 -0.162 0.000 0.790 46 P CB -0.095 31.457 31.700 -0.246 0.000 0.780 47 F N -0.750 119.265 119.950 0.109 0.000 2.780 47 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 47 F C 1.309 176.989 175.800 -0.200 0.000 1.146 47 F CA -0.440 57.549 58.000 -0.018 0.000 1.428 47 F CB 0.064 39.103 39.000 0.066 0.000 1.115 47 F HN -0.217 nan 8.300 nan 0.000 0.583 48 L N 0.572 121.778 121.223 -0.028 0.000 2.289 48 L HA 0.199 4.539 4.340 -0.000 0.000 0.285 48 L C 1.283 178.093 176.870 -0.100 0.000 1.049 48 L CA -0.578 54.171 54.840 -0.151 0.000 0.804 48 L CB 0.994 42.909 42.059 -0.239 0.000 1.195 48 L HN 0.133 nan 8.230 nan 0.000 0.428 49 H N 3.471 122.508 119.070 -0.054 0.000 2.428 49 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 49 H C 0.391 175.719 175.328 -0.001 0.000 1.062 49 H CA 0.767 56.798 56.048 -0.028 0.000 1.350 49 H CB 0.378 30.105 29.762 -0.058 0.000 1.403 49 H HN 0.559 nan 8.280 nan 0.000 0.533 50 R N -0.717 119.863 120.500 0.133 0.000 2.728 50 R HA 0.306 4.646 4.340 -0.000 0.000 0.274 50 R C -1.944 174.430 176.300 0.122 0.000 1.030 50 R CA -0.893 55.236 56.100 0.048 0.000 0.876 50 R CB 1.556 31.842 30.300 -0.023 0.000 1.259 50 R HN 0.083 nan 8.270 nan 0.000 0.468 51 Y N -2.295 117.995 120.300 -0.017 0.000 2.624 51 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 51 Y C -1.620 174.320 175.900 0.068 0.000 1.155 51 Y CA -1.602 56.493 58.100 -0.008 0.000 1.046 51 Y CB 0.646 39.073 38.460 -0.055 0.000 1.316 51 Y HN 0.550 nan 8.280 nan 0.000 0.457 52 Y N 3.162 123.499 120.300 0.062 0.000 2.537 52 Y HA 0.263 4.813 4.550 -0.000 0.000 0.339 52 Y C -0.414 175.481 175.900 -0.008 0.000 1.066 52 Y CA -0.679 57.407 58.100 -0.025 0.000 1.357 52 Y CB 0.695 39.129 38.460 -0.044 0.000 1.175 52 Y HN 0.699 nan 8.280 nan 0.000 0.525 53 Q N 7.323 127.059 119.800 -0.105 0.000 2.509 53 Q HA 0.252 4.592 4.340 -0.000 0.000 0.236 53 Q C 1.019 176.761 176.000 -0.431 0.000 1.073 53 Q CA -0.406 55.257 55.803 -0.233 0.000 0.867 53 Q CB 0.868 29.504 28.738 -0.170 0.000 1.181 53 Q HN 0.781 nan 8.270 nan 0.000 0.526 54 R N 1.195 121.234 120.500 -0.769 0.000 2.117 54 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 54 R C 2.189 178.239 176.300 -0.417 0.000 1.143 54 R CA 1.609 57.170 56.100 -0.897 0.000 0.968 54 R CB 0.043 29.611 30.300 -1.221 0.000 0.863 54 R HN 0.605 nan 8.270 nan 0.000 0.444 55 Q N 1.085 120.723 119.800 -0.269 0.000 2.291 55 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 55 Q C 1.613 177.567 176.000 -0.077 0.000 0.976 55 Q CA 1.477 57.202 55.803 -0.131 0.000 0.875 55 Q CB -0.183 28.500 28.738 -0.092 0.000 0.927 55 Q HN 0.445 nan 8.270 nan 0.000 0.450 56 L N 1.026 122.198 121.223 -0.086 0.000 2.591 56 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 56 L C 0.984 177.857 176.870 0.005 0.000 1.133 56 L CA -0.021 54.797 54.840 -0.036 0.000 0.880 56 L CB 0.227 42.262 42.059 -0.040 0.000 1.033 56 L HN 0.029 nan 8.230 nan 0.000 0.450 57 S N -0.612 115.098 115.700 0.016 0.000 2.433 57 S HA 0.186 4.656 4.470 -0.000 0.000 0.310 57 S C 1.124 175.790 174.600 0.109 0.000 1.097 57 S CA -0.501 57.754 58.200 0.092 0.000 1.103 57 S CB 1.354 64.663 63.200 0.181 0.000 0.992 57 S HN 0.284 nan 8.310 nan 0.000 0.469 58 S N 2.890 118.646 115.700 0.093 0.000 2.522 58 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 58 S C 1.312 175.970 174.600 0.098 0.000 0.986 58 S CA 0.871 59.121 58.200 0.083 0.000 0.929 58 S CB -0.561 62.673 63.200 0.056 0.000 0.769 58 S HN 0.830 nan 8.310 nan 0.000 0.529 59 T N -2.350 112.280 114.554 0.126 0.000 3.069 59 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 59 T C 0.174 174.964 174.700 0.150 0.000 1.053 59 T CA -0.575 61.594 62.100 0.115 0.000 0.964 59 T CB -0.645 68.283 68.868 0.099 0.000 1.005 59 T HN 0.411 nan 8.240 nan 0.000 0.532 60 Y N 3.201 123.552 120.300 0.085 0.000 2.511 60 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 60 Y C 0.159 176.099 175.900 0.067 0.000 1.177 60 Y CA -0.882 57.278 58.100 0.100 0.000 1.422 60 Y CB 0.432 38.944 38.460 0.087 0.000 1.271 60 Y HN 0.036 nan 8.280 nan 0.000 0.550 61 R N 4.816 124.868 120.500 -0.748 0.000 2.476 61 R HA 0.162 4.502 4.340 -0.000 0.000 0.305 61 R C -1.403 174.414 176.300 -0.804 0.000 0.965 61 R CA -1.044 54.719 56.100 -0.562 0.000 0.867 61 R CB 1.177 31.329 30.300 -0.248 0.000 1.176 61 R HN 0.656 nan 8.270 nan 0.000 0.447 62 D N 3.084 123.191 120.400 -0.488 0.000 2.390 62 D HA 0.029 4.668 4.640 -0.000 0.000 0.249 62 D C 0.638 176.875 176.300 -0.105 0.000 1.144 62 D CA 0.154 54.033 54.000 -0.201 0.000 0.880 62 D CB 1.198 42.016 40.800 0.029 0.000 1.182 62 D HN 0.497 nan 8.370 nan 0.000 0.451 63 L N 3.375 124.573 121.223 -0.042 0.000 2.585 63 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 63 L C 0.794 177.677 176.870 0.020 0.000 1.113 63 L CA -0.082 54.754 54.840 -0.008 0.000 0.876 63 L CB 0.016 42.084 42.059 0.015 0.000 1.072 63 L HN 0.458 nan 8.230 nan 0.000 0.468 64 R N 0.977 121.499 120.500 0.037 0.000 3.264 64 R HA -0.203 4.137 4.340 -0.000 0.000 0.251 64 R C -0.225 176.100 176.300 0.041 0.000 0.971 64 R CA 0.589 56.714 56.100 0.041 0.000 0.658 64 R CB -1.490 28.826 30.300 0.027 0.000 1.095 64 R HN 0.213 nan 8.270 nan 0.000 0.443 65 K N -0.369 120.064 120.400 0.054 0.000 2.561 65 K HA 0.449 4.769 4.320 -0.000 0.000 0.254 65 K C -0.279 176.362 176.600 0.067 0.000 0.942 65 K CA -0.118 56.199 56.287 0.051 0.000 0.818 65 K CB 1.764 34.292 32.500 0.046 0.000 1.306 65 K HN 0.177 nan 8.250 nan 0.000 0.435 66 G N 1.200 110.035 108.800 0.058 0.000 2.477 66 G HA2 0.590 4.550 3.960 -0.000 0.000 0.304 66 G HA3 0.590 4.550 3.960 -0.000 0.000 0.304 66 G C -1.317 173.619 174.900 0.060 0.000 1.175 66 G CA -0.531 44.610 45.100 0.068 0.000 0.907 66 G HN 0.402 nan 8.290 nan 0.000 0.509 67 V N 0.554 120.504 119.914 0.061 0.000 2.808 67 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 67 V C -2.032 173.998 176.094 -0.105 0.000 1.099 67 V CA -0.957 61.339 62.300 -0.007 0.000 0.920 67 V CB 1.843 33.683 31.823 0.029 0.000 1.014 67 V HN 0.780 nan 8.190 nan 0.000 0.425 68 Y N 5.147 125.255 120.300 -0.321 0.000 2.329 68 Y HA 0.724 5.274 4.550 -0.000 0.000 0.328 68 Y C -1.003 174.552 175.900 -0.576 0.000 0.992 68 Y CA -0.642 57.215 58.100 -0.405 0.000 1.151 68 Y CB 2.068 40.388 38.460 -0.233 0.000 1.150 68 Y HN 0.458 nan 8.280 nan 0.000 0.450 69 V N 9.108 128.353 119.914 -1.116 0.000 2.326 69 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 69 V C -2.341 173.162 176.094 -0.986 0.000 1.015 69 V CA -1.788 59.872 62.300 -1.066 0.000 0.823 69 V CB 1.059 31.938 31.823 -1.574 0.000 1.009 69 V HN 0.613 nan 8.190 nan 0.000 0.436 70 P HA 0.489 nan 4.420 nan 0.000 0.286 70 P C -1.516 175.523 177.300 -0.435 0.000 1.261 70 P CA -0.311 62.616 63.100 -0.289 0.000 0.821 70 P CB 1.206 32.946 31.700 0.066 0.000 1.013 71 Y N -1.086 119.217 120.300 0.004 0.000 2.662 71 Y HA 0.299 4.848 4.550 -0.000 0.000 0.335 71 Y C 2.168 178.096 175.900 0.047 0.000 1.066 71 Y CA -0.502 57.621 58.100 0.039 0.000 1.116 71 Y CB 0.502 39.002 38.460 0.067 0.000 1.308 71 Y HN 0.179 nan 8.280 nan 0.000 0.502 72 T N -0.230 114.462 114.554 0.231 0.000 2.684 72 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 72 T C 1.402 176.181 174.700 0.132 0.000 1.036 72 T CA 2.206 64.389 62.100 0.139 0.000 1.148 72 T CB -0.151 68.779 68.868 0.103 0.000 0.863 72 T HN 0.589 nan 8.240 nan 0.000 0.436 73 Q N 0.372 120.260 119.800 0.145 0.000 1.917 73 Q HA 0.266 4.606 4.340 -0.000 0.000 0.205 73 Q C 1.891 177.973 176.000 0.136 0.000 0.988 73 Q CA 1.515 57.385 55.803 0.112 0.000 0.851 73 Q CB -0.525 28.257 28.738 0.072 0.000 0.916 73 Q HN 0.559 nan 8.270 nan 0.000 0.424 74 G N -1.129 107.787 108.800 0.193 0.000 3.418 74 G HA2 0.573 4.533 3.960 -0.000 0.000 0.179 74 G HA3 0.573 4.533 3.960 -0.000 0.000 0.179 74 G C -1.208 173.847 174.900 0.259 0.000 1.212 74 G CA -0.026 45.187 45.100 0.189 0.000 0.935 74 G HN 0.253 nan 8.290 nan 0.000 0.716 75 K N -1.526 119.034 120.400 0.267 0.000 2.809 75 K HA 0.432 4.752 4.320 -0.000 0.000 0.293 75 K C -1.740 174.889 176.600 0.048 0.000 1.061 75 K CA -0.940 55.401 56.287 0.089 0.000 0.837 75 K CB 0.775 33.088 32.500 -0.312 0.000 1.524 75 K HN 1.013 nan 8.250 nan 0.000 0.370 76 W N 0.477 121.556 121.300 -0.368 0.000 3.033 76 W HA 0.785 5.445 4.660 -0.000 0.000 0.336 76 W C -1.584 174.615 176.519 -0.533 0.000 1.173 76 W CA -0.455 56.582 57.345 -0.512 0.000 1.185 76 W CB 1.664 30.599 29.460 -0.875 0.000 1.425 76 W HN 0.903 nan 8.180 nan 0.000 0.536 77 E N 1.301 121.476 120.200 -0.042 0.000 2.331 77 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 77 E C -0.869 175.848 176.600 0.195 0.000 0.895 77 E CA -0.542 55.810 56.400 -0.080 0.000 0.753 77 E CB 2.425 32.057 29.700 -0.114 0.000 1.216 77 E HN 0.840 nan 8.360 nan 0.000 0.434 78 G N 2.226 111.157 108.800 0.218 0.000 2.606 78 G HA2 0.385 4.345 3.960 -0.000 0.000 0.300 78 G HA3 0.385 4.345 3.960 -0.000 0.000 0.300 78 G C -1.492 173.513 174.900 0.175 0.000 1.360 78 G CA -0.734 44.501 45.100 0.224 0.000 0.783 78 G HN 0.478 nan 8.290 nan 0.000 0.484 79 E N -0.161 120.132 120.200 0.154 0.000 2.183 79 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 79 E C -0.546 176.160 176.600 0.177 0.000 0.919 79 E CA -0.587 55.898 56.400 0.143 0.000 0.781 79 E CB 2.653 32.425 29.700 0.121 0.000 1.140 79 E HN 0.269 nan 8.360 nan 0.000 0.402 80 L N 2.007 123.327 121.223 0.162 0.000 2.375 80 L HA 0.681 5.021 4.340 -0.000 0.000 0.271 80 L C 0.617 177.589 176.870 0.170 0.000 1.107 80 L CA -0.149 54.789 54.840 0.163 0.000 0.806 80 L CB 1.081 43.214 42.059 0.123 0.000 1.146 80 L HN 0.718 nan 8.230 nan 0.000 0.447 81 G N 0.247 109.150 108.800 0.172 0.000 2.550 81 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 81 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 81 G C -1.291 173.641 174.900 0.054 0.000 1.402 81 G CA -0.276 44.850 45.100 0.044 0.000 0.784 81 G HN 0.542 nan 8.290 nan 0.000 0.482 82 T N -1.725 112.778 114.554 -0.084 0.000 2.907 82 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 82 T C -1.359 173.384 174.700 0.072 0.000 1.043 82 T CA -0.668 61.452 62.100 0.033 0.000 1.003 82 T CB 2.867 71.737 68.868 0.003 0.000 1.084 82 T HN 0.577 nan 8.240 nan 0.000 0.483 83 D N 0.200 120.701 120.400 0.169 0.000 2.643 83 D HA 0.372 5.012 4.640 -0.000 0.000 0.283 83 D C -0.903 175.488 176.300 0.152 0.000 1.242 83 D CA -0.715 53.407 54.000 0.202 0.000 0.863 83 D CB 1.949 42.961 40.800 0.353 0.000 1.382 83 D HN 0.648 nan 8.370 nan 0.000 0.444 84 L N 1.023 122.326 121.223 0.133 0.000 2.367 84 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 84 L C -0.252 176.682 176.870 0.107 0.000 1.129 84 L CA -0.500 54.400 54.840 0.101 0.000 0.839 84 L CB 1.105 43.210 42.059 0.077 0.000 1.133 84 L HN 0.061 nan 8.230 nan 0.000 0.453 85 V N 2.481 122.466 119.914 0.118 0.000 2.588 85 V HA 0.484 4.603 4.120 -0.000 0.000 0.304 85 V C -0.188 175.966 176.094 0.100 0.000 1.042 85 V CA -0.400 61.975 62.300 0.125 0.000 0.877 85 V CB 1.971 33.922 31.823 0.213 0.000 0.996 85 V HN 0.799 nan 8.190 nan 0.000 0.425 86 S N 3.697 119.425 115.700 0.048 0.000 2.634 86 S HA 0.773 5.243 4.470 -0.000 0.000 0.296 86 S C -0.754 173.841 174.600 -0.009 0.000 1.104 86 S CA -0.556 57.663 58.200 0.031 0.000 0.920 86 S CB 1.801 65.008 63.200 0.012 0.000 1.111 86 S HN 0.564 nan 8.310 nan 0.000 0.493 87 I N 2.888 123.457 120.570 -0.002 0.000 2.437 87 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 87 I C -1.985 174.111 176.117 -0.035 0.000 1.028 87 I CA -2.089 59.196 61.300 -0.025 0.000 1.142 87 I CB 1.855 39.849 38.000 -0.010 0.000 1.266 87 I HN 0.402 nan 8.210 nan 0.000 0.461 88 P HA -0.197 nan 4.420 nan 0.000 0.215 88 P C 0.612 177.749 177.300 -0.272 0.000 1.163 88 P CA 1.580 64.555 63.100 -0.209 0.000 0.894 88 P CB 0.042 31.554 31.700 -0.314 0.000 0.791 89 H N -0.825 118.261 119.070 0.026 0.000 2.713 89 H HA 0.487 5.043 4.556 -0.000 0.000 0.294 89 H C 1.068 176.419 175.328 0.038 0.000 1.366 89 H CA 0.219 56.287 56.048 0.034 0.000 1.139 89 H CB -0.514 29.265 29.762 0.030 0.000 1.487 89 H HN 0.143 nan 8.280 nan 0.000 0.504 90 G N 0.825 109.681 108.800 0.093 0.000 3.058 90 G HA2 0.307 4.267 3.960 -0.000 0.000 0.282 90 G HA3 0.307 4.267 3.960 -0.000 0.000 0.282 90 G C -2.694 172.256 174.900 0.083 0.000 1.248 90 G CA -1.240 43.910 45.100 0.084 0.000 0.822 90 G HN -0.055 nan 8.290 nan 0.000 0.579 91 P HA 0.147 nan 4.420 nan 0.000 0.271 91 P C -0.667 176.664 177.300 0.053 0.000 1.216 91 P CA -0.330 62.819 63.100 0.081 0.000 0.776 91 P CB 0.666 32.404 31.700 0.062 0.000 0.881 92 N N 1.643 120.375 118.700 0.053 0.000 3.178 92 N HA 0.162 4.902 4.740 -0.000 0.000 0.300 92 N C -0.062 175.464 175.510 0.026 0.000 1.242 92 N CA 0.138 53.208 53.050 0.034 0.000 1.192 92 N CB -0.414 38.094 38.487 0.034 0.000 1.463 92 N HN 0.269 nan 8.380 nan 0.000 0.539 93 V N -2.301 117.624 119.914 0.018 0.000 3.130 93 V HA 0.711 4.830 4.120 -0.000 0.000 0.310 93 V C -0.040 176.057 176.094 0.004 0.000 1.158 93 V CA -0.676 61.627 62.300 0.005 0.000 1.029 93 V CB 2.261 34.075 31.823 -0.014 0.000 1.057 93 V HN 0.020 nan 8.190 nan 0.000 0.436 94 T N 2.076 116.628 114.554 -0.003 0.000 2.881 94 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 94 T C -0.568 174.124 174.700 -0.013 0.000 1.000 94 T CA -0.261 61.844 62.100 0.007 0.000 0.978 94 T CB 1.424 70.301 68.868 0.016 0.000 0.997 94 T HN 1.603 nan 8.240 nan 0.000 0.443 95 V N 1.523 121.435 119.914 -0.003 0.000 2.914 95 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 95 V C -0.324 175.779 176.094 0.015 0.000 1.084 95 V CA -1.487 60.789 62.300 -0.040 0.000 0.963 95 V CB 1.877 33.609 31.823 -0.152 0.000 1.025 95 V HN 0.838 nan 8.190 nan 0.000 0.432 96 R N 2.527 123.026 120.500 -0.001 0.000 2.216 96 R HA 0.750 5.090 4.340 -0.000 0.000 0.332 96 R C -0.214 176.112 176.300 0.042 0.000 1.056 96 R CA 0.463 56.583 56.100 0.034 0.000 0.901 96 R CB 0.671 30.981 30.300 0.016 0.000 1.039 96 R HN 1.238 nan 8.270 nan 0.000 0.456 97 A N 4.263 127.154 122.820 0.119 0.000 2.413 97 A HA 0.419 4.739 4.320 -0.000 0.000 0.307 97 A C -0.971 176.738 177.584 0.209 0.000 1.087 97 A CA -1.062 51.079 52.037 0.174 0.000 0.750 97 A CB 1.258 20.461 19.000 0.338 0.000 1.296 97 A HN 0.787 nan 8.150 nan 0.000 0.423 98 N N 0.523 119.346 118.700 0.204 0.000 2.492 98 N HA 0.335 5.075 4.740 -0.000 0.000 0.262 98 N C -0.809 174.866 175.510 0.274 0.000 1.202 98 N CA 0.746 53.916 53.050 0.201 0.000 0.926 98 N CB 0.535 39.123 38.487 0.169 0.000 1.078 98 N HN 0.522 nan 8.380 nan 0.000 0.454 99 I N 0.604 121.289 120.570 0.193 0.000 2.569 99 I HA 0.331 4.500 4.170 -0.000 0.000 0.290 99 I C -0.324 175.840 176.117 0.078 0.000 1.088 99 I CA -1.083 60.247 61.300 0.050 0.000 1.047 99 I CB 2.001 39.983 38.000 -0.030 0.000 1.237 99 I HN 0.343 nan 8.210 nan 0.000 0.421 100 A N 4.781 127.593 122.820 -0.013 0.000 2.279 100 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 100 A C 0.289 177.865 177.584 -0.014 0.000 1.300 100 A CA -0.445 51.631 52.037 0.065 0.000 0.925 100 A CB 0.445 19.539 19.000 0.157 0.000 1.152 100 A HN 0.826 nan 8.150 nan 0.000 0.544 101 A N 4.009 126.891 122.820 0.104 0.000 2.376 101 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 101 A C 0.112 177.740 177.584 0.073 0.000 1.271 101 A CA -0.240 51.857 52.037 0.099 0.000 0.926 101 A CB -0.490 18.566 19.000 0.092 0.000 1.141 101 A HN 0.766 nan 8.150 nan 0.000 0.539 102 I N 3.523 124.110 120.570 0.029 0.000 2.436 102 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 102 I C 1.520 177.694 176.117 0.095 0.000 1.083 102 I CA 0.270 61.606 61.300 0.059 0.000 1.372 102 I CB 1.083 39.060 38.000 -0.038 0.000 1.408 102 I HN 0.836 nan 8.210 nan 0.000 0.516 103 T N 0.867 115.477 114.554 0.094 0.000 2.990 103 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 103 T C 0.530 175.272 174.700 0.071 0.000 1.041 103 T CA -0.038 62.099 62.100 0.062 0.000 1.010 103 T CB 0.557 69.454 68.868 0.047 0.000 1.003 103 T HN 0.463 nan 8.240 nan 0.000 0.499 104 E N 1.322 121.575 120.200 0.088 0.000 2.321 104 E HA 0.503 4.852 4.350 -0.000 0.000 0.281 104 E C -1.527 175.112 176.600 0.065 0.000 0.910 104 E CA -0.226 56.223 56.400 0.080 0.000 0.770 104 E CB 2.502 32.237 29.700 0.059 0.000 1.225 104 E HN 0.443 nan 8.360 nan 0.000 0.417 105 S N 2.224 117.979 115.700 0.091 0.000 2.638 105 S HA 0.724 5.193 4.470 -0.000 0.000 0.274 105 S C -1.291 173.371 174.600 0.104 0.000 1.157 105 S CA -0.962 57.272 58.200 0.056 0.000 0.826 105 S CB 2.395 65.577 63.200 -0.030 0.000 1.139 105 S HN 0.345 nan 8.310 nan 0.000 0.474 106 D N -0.145 120.324 120.400 0.115 0.000 2.936 106 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 106 D C -1.029 175.368 176.300 0.162 0.000 1.248 106 D CA -0.466 53.615 54.000 0.135 0.000 0.903 106 D CB 1.007 41.873 40.800 0.110 0.000 1.544 106 D HN 0.714 nan 8.370 nan 0.000 0.543 107 K N 2.011 122.506 120.400 0.159 0.000 3.016 107 K HA -0.263 4.056 4.320 -0.000 0.000 0.262 107 K C 0.108 176.772 176.600 0.106 0.000 1.043 107 K CA 0.587 56.954 56.287 0.133 0.000 0.761 107 K CB -1.280 31.279 32.500 0.099 0.000 1.230 107 K HN 0.456 nan 8.250 nan 0.000 0.485 108 F N 0.138 120.039 119.950 -0.081 0.000 2.390 108 F HA 0.253 4.780 4.527 -0.000 0.000 0.281 108 F C 0.622 176.289 175.800 -0.222 0.000 1.016 108 F CA 0.090 57.969 58.000 -0.202 0.000 1.286 108 F CB 0.415 39.207 39.000 -0.346 0.000 1.134 108 F HN -0.052 nan 8.300 nan 0.000 0.597 109 F N 2.223 122.148 119.950 -0.042 0.000 2.456 109 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 109 F C 0.078 175.785 175.800 -0.155 0.000 1.095 109 F CA -0.503 57.319 58.000 -0.298 0.000 1.216 109 F CB 0.385 39.199 39.000 -0.310 0.000 1.125 109 F HN -0.257 nan 8.300 nan 0.000 0.549 110 I N 3.006 123.427 120.570 -0.248 0.000 2.395 110 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 110 I C 0.206 176.109 176.117 -0.356 0.000 1.023 110 I CA -0.605 60.556 61.300 -0.233 0.000 1.350 110 I CB 0.716 38.538 38.000 -0.296 0.000 1.409 110 I HN 0.507 nan 8.210 nan 0.000 0.507 111 N N 4.938 123.253 118.700 -0.641 0.000 2.423 111 N HA 0.148 4.888 4.740 -0.000 0.000 0.275 111 N C 0.705 175.889 175.510 -0.545 0.000 1.283 111 N CA 1.315 53.685 53.050 -1.133 0.000 0.932 111 N CB 0.342 38.045 38.487 -1.307 0.000 1.185 111 N HN 0.858 nan 8.380 nan 0.000 0.483 112 G N 1.475 110.027 108.800 -0.413 0.000 2.179 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 112 G C 0.108 174.913 174.900 -0.159 0.000 0.990 112 G CA 0.226 45.188 45.100 -0.229 0.000 0.646 112 G HN 0.939 nan 8.290 nan 0.000 0.517 113 S N -0.689 114.863 115.700 -0.247 0.000 2.672 113 S HA 0.618 5.087 4.470 -0.000 0.000 0.276 113 S C 0.558 175.016 174.600 -0.236 0.000 1.207 113 S CA 0.200 58.225 58.200 -0.291 0.000 1.002 113 S CB 1.821 64.659 63.200 -0.603 0.000 0.998 113 S HN 0.255 nan 8.310 nan 0.000 0.542 114 N N 0.977 119.501 118.700 -0.292 0.000 2.238 114 N HA 0.238 4.978 4.740 -0.000 0.000 0.222 114 N C -0.597 174.589 175.510 -0.541 0.000 1.133 114 N CA -0.695 52.112 53.050 -0.404 0.000 0.854 114 N CB 0.216 38.476 38.487 -0.378 0.000 1.041 114 N HN 0.759 nan 8.380 nan 0.000 0.510 115 W N -0.574 120.467 121.300 -0.432 0.000 2.719 115 W HA 0.557 5.217 4.660 -0.000 0.000 0.352 115 W C -0.631 175.833 176.519 -0.091 0.000 1.085 115 W CA -0.676 56.464 57.345 -0.342 0.000 1.187 115 W CB 0.700 29.975 29.460 -0.308 0.000 1.417 115 W HN -0.104 nan 8.180 nan 0.000 0.557 116 E N 1.035 121.448 120.200 0.354 0.000 2.676 116 E HA 0.340 4.690 4.350 -0.000 0.000 0.225 116 E C 0.433 177.313 176.600 0.467 0.000 0.944 116 E CA -0.016 56.514 56.400 0.217 0.000 1.156 116 E CB 1.518 31.248 29.700 0.050 0.000 1.117 116 E HN 0.659 nan 8.360 nan 0.000 0.523 117 G N 0.180 109.317 108.800 0.561 0.000 2.606 117 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 117 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 117 G C -1.802 173.218 174.900 0.200 0.000 1.360 117 G CA -0.686 44.640 45.100 0.376 0.000 0.783 117 G HN 0.053 nan 8.290 nan 0.000 0.484 118 I N -0.250 120.377 120.570 0.095 0.000 2.569 118 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 118 I C -1.648 174.538 176.117 0.114 0.000 1.088 118 I CA -1.142 60.158 61.300 -0.001 0.000 1.047 118 I CB 2.035 40.059 38.000 0.039 0.000 1.237 118 I HN 0.452 nan 8.210 nan 0.000 0.421 119 L N 7.995 129.231 121.223 0.020 0.000 2.283 119 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 119 L C 0.092 176.932 176.870 -0.051 0.000 1.033 119 L CA -0.050 54.775 54.840 -0.026 0.000 0.848 119 L CB 0.925 42.825 42.059 -0.264 0.000 1.226 119 L HN 0.634 nan 8.230 nan 0.000 0.429 120 G N 5.258 114.083 108.800 0.041 0.000 2.360 120 G HA2 0.372 4.332 3.960 -0.000 0.000 0.279 120 G HA3 0.372 4.332 3.960 -0.000 0.000 0.279 120 G C 0.450 175.346 174.900 -0.006 0.000 1.189 120 G CA -0.378 44.743 45.100 0.036 0.000 0.941 120 G HN 0.741 nan 8.290 nan 0.000 0.445 121 L N 1.932 123.113 121.223 -0.069 0.000 2.640 121 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 121 L C 1.865 178.727 176.870 -0.013 0.000 1.123 121 L CA -0.107 54.650 54.840 -0.139 0.000 0.900 121 L CB 0.003 41.786 42.059 -0.459 0.000 1.146 121 L HN 0.593 nan 8.230 nan 0.000 0.484 122 A N -0.868 121.934 122.820 -0.030 0.000 2.275 122 A HA 0.430 4.749 4.320 -0.000 0.000 0.282 122 A C -0.710 176.687 177.584 -0.312 0.000 1.275 122 A CA -0.146 51.726 52.037 -0.274 0.000 0.842 122 A CB 0.051 18.938 19.000 -0.188 0.000 1.280 122 A HN 0.078 nan 8.150 nan 0.000 0.508 123 Y N -1.803 118.400 120.300 -0.161 0.000 2.374 123 Y HA 0.438 4.988 4.550 -0.000 0.000 0.322 123 Y C 1.679 177.574 175.900 -0.009 0.000 1.275 123 Y CA 0.204 58.275 58.100 -0.048 0.000 1.307 123 Y CB 0.859 39.297 38.460 -0.036 0.000 1.282 123 Y HN 0.673 nan 8.280 nan 0.000 0.509 124 A N 0.714 123.658 122.820 0.208 0.000 1.986 124 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 124 A C 1.983 179.633 177.584 0.109 0.000 1.171 124 A CA 2.131 54.246 52.037 0.131 0.000 0.640 124 A CB -0.811 18.259 19.000 0.117 0.000 0.811 124 A HN 0.926 nan 8.150 nan 0.000 0.451 125 E N 0.403 120.682 120.200 0.132 0.000 2.171 125 E HA -0.196 4.153 4.350 -0.000 0.000 0.197 125 E C 1.471 178.137 176.600 0.110 0.000 0.997 125 E CA 1.756 58.227 56.400 0.118 0.000 0.810 125 E CB -0.379 29.412 29.700 0.152 0.000 0.738 125 E HN 0.826 nan 8.360 nan 0.000 0.467 126 I N -2.977 117.629 120.570 0.061 0.000 3.974 126 I HA 0.476 4.646 4.170 -0.000 0.000 0.334 126 I C 0.560 176.673 176.117 -0.008 0.000 1.437 126 I CA -0.485 60.804 61.300 -0.018 0.000 1.113 126 I CB 0.232 38.068 38.000 -0.273 0.000 1.063 126 I HN -0.003 nan 8.210 nan 0.000 0.400 127 A N 2.270 125.111 122.820 0.035 0.000 2.425 127 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 127 A C 0.152 177.764 177.584 0.048 0.000 1.077 127 A CA -0.114 51.959 52.037 0.059 0.000 0.781 127 A CB 0.336 19.384 19.000 0.081 0.000 1.020 127 A HN 0.414 nan 8.150 nan 0.000 0.494 128 R N 1.842 122.375 120.500 0.055 0.000 2.664 128 R HA 0.390 4.730 4.340 -0.000 0.000 0.286 128 R C -2.373 173.953 176.300 0.044 0.000 0.967 128 R CA -2.095 54.014 56.100 0.015 0.000 0.933 128 R CB 0.988 31.248 30.300 -0.067 0.000 1.146 128 R HN 0.494 nan 8.270 nan 0.000 0.468 129 P HA -0.048 nan 4.420 nan 0.000 0.227 129 P C -0.561 176.746 177.300 0.012 0.000 1.161 129 P CA 0.946 64.047 63.100 0.002 0.000 0.788 129 P CB 0.354 32.056 31.700 0.004 0.000 0.822 130 D N -2.303 118.114 120.400 0.028 0.000 2.643 130 D HA 0.106 4.746 4.640 -0.000 0.000 0.283 130 D C -0.019 176.307 176.300 0.043 0.000 1.242 130 D CA -0.678 53.340 54.000 0.031 0.000 0.863 130 D CB -0.191 40.624 40.800 0.024 0.000 1.382 130 D HN -0.308 nan 8.370 nan 0.000 0.444 131 D N -0.765 119.661 120.400 0.043 0.000 2.378 131 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 131 D C 1.450 177.780 176.300 0.050 0.000 0.980 131 D CA 1.093 55.124 54.000 0.052 0.000 0.907 131 D CB -0.388 40.442 40.800 0.049 0.000 0.899 131 D HN 0.288 nan 8.370 nan 0.000 0.527 132 S N -0.569 115.156 115.700 0.042 0.000 2.489 132 S HA -0.033 4.436 4.470 -0.000 0.000 0.228 132 S C 0.866 175.495 174.600 0.048 0.000 0.995 132 S CA -0.535 57.688 58.200 0.039 0.000 0.934 132 S CB -0.565 62.653 63.200 0.030 0.000 0.771 132 S HN 0.237 nan 8.310 nan 0.000 0.522 133 L N 3.217 124.475 121.223 0.058 0.000 2.385 133 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 133 L C 0.220 177.140 176.870 0.083 0.000 1.125 133 L CA -0.085 54.799 54.840 0.073 0.000 0.890 133 L CB 0.047 42.158 42.059 0.087 0.000 1.251 133 L HN 0.284 nan 8.230 nan 0.000 0.445 134 E N 6.527 126.771 120.200 0.073 0.000 2.493 134 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 134 E C -2.132 174.524 176.600 0.094 0.000 0.999 134 E CA -1.391 55.051 56.400 0.070 0.000 0.934 134 E CB 0.559 30.285 29.700 0.043 0.000 0.940 134 E HN 0.415 nan 8.360 nan 0.000 0.473 135 P HA -0.038 nan 4.420 nan 0.000 0.272 135 P C 0.021 177.397 177.300 0.127 0.000 1.240 135 P CA -0.217 62.963 63.100 0.133 0.000 0.791 135 P CB 0.384 32.148 31.700 0.108 0.000 0.978 136 F N 1.372 121.336 119.950 0.023 0.000 2.065 136 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 136 F C 2.001 177.766 175.800 -0.058 0.000 1.112 136 F CA 1.600 59.566 58.000 -0.057 0.000 1.212 136 F CB -0.820 38.055 39.000 -0.210 0.000 0.975 136 F HN 0.197 nan 8.300 nan 0.000 0.476 137 F N 1.258 121.090 119.950 -0.197 0.000 2.171 137 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 137 F C 2.384 178.040 175.800 -0.241 0.000 1.090 137 F CA 1.969 59.798 58.000 -0.285 0.000 1.293 137 F CB -0.610 38.322 39.000 -0.112 0.000 1.013 137 F HN 0.015 nan 8.300 nan 0.000 0.486 138 D N -0.561 119.833 120.400 -0.010 0.000 2.104 138 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 138 D C 2.393 178.589 176.300 -0.173 0.000 0.994 138 D CA 1.798 55.776 54.000 -0.037 0.000 0.830 138 D CB -0.278 40.544 40.800 0.036 0.000 0.959 138 D HN 0.243 nan 8.370 nan 0.000 0.452 139 S N 0.795 116.356 115.700 -0.231 0.000 2.370 139 S HA -0.161 4.308 4.470 -0.000 0.000 0.226 139 S C 1.941 176.308 174.600 -0.389 0.000 1.033 139 S CA 0.469 58.511 58.200 -0.262 0.000 1.011 139 S CB -0.315 62.749 63.200 -0.228 0.000 0.852 139 S HN 0.173 nan 8.310 nan 0.000 0.457 140 L N 1.809 122.638 121.223 -0.657 0.000 2.012 140 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 140 L C 2.176 178.750 176.870 -0.495 0.000 1.073 140 L CA 1.705 56.128 54.840 -0.695 0.000 0.748 140 L CB -0.679 40.741 42.059 -1.065 0.000 0.891 140 L HN 0.139 nan 8.230 nan 0.000 0.431 141 V N -0.396 119.225 119.914 -0.488 0.000 2.358 141 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 141 V C 2.626 178.601 176.094 -0.198 0.000 1.047 141 V CA 2.011 64.131 62.300 -0.300 0.000 1.035 141 V CB -0.650 31.058 31.823 -0.193 0.000 0.658 141 V HN 0.485 nan 8.190 nan 0.000 0.452 142 K N -0.451 119.843 120.400 -0.177 0.000 2.147 142 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 142 K C 2.088 178.597 176.600 -0.152 0.000 1.049 142 K CA 1.537 57.746 56.287 -0.130 0.000 0.936 142 K CB 0.011 32.450 32.500 -0.100 0.000 0.722 142 K HN 0.533 nan 8.250 nan 0.000 0.446 143 Q N -0.667 119.020 119.800 -0.187 0.000 2.352 143 Q HA 0.027 4.366 4.340 -0.000 0.000 0.212 143 Q C 0.293 176.165 176.000 -0.214 0.000 0.888 143 Q CA 0.530 56.228 55.803 -0.175 0.000 0.934 143 Q CB 1.319 29.965 28.738 -0.154 0.000 1.093 143 Q HN 0.314 nan 8.270 nan 0.000 0.523 144 T N -4.030 110.374 114.554 -0.249 0.000 2.742 144 T HA 0.289 4.639 4.350 -0.000 0.000 0.282 144 T C -0.012 174.494 174.700 -0.324 0.000 1.025 144 T CA -0.714 61.226 62.100 -0.266 0.000 1.020 144 T CB 0.889 69.662 68.868 -0.158 0.000 1.317 144 T HN 0.046 nan 8.240 nan 0.000 0.538 145 H N -1.060 117.985 119.070 -0.042 0.000 2.529 145 H HA 0.451 5.006 4.556 -0.000 0.000 0.277 145 H C 0.290 175.612 175.328 -0.010 0.000 1.004 145 H CA -0.280 55.757 56.048 -0.019 0.000 1.167 145 H CB 0.110 29.871 29.762 -0.001 0.000 1.445 145 H HN 0.252 nan 8.280 nan 0.000 0.554 146 V N 3.687 123.622 119.914 0.036 0.000 2.509 146 V HA -0.020 4.100 4.120 -0.000 0.000 0.297 146 V C -1.794 174.313 176.094 0.022 0.000 1.014 146 V CA -1.202 61.107 62.300 0.016 0.000 1.127 146 V CB 0.256 32.027 31.823 -0.085 0.000 0.925 146 V HN 0.200 nan 8.190 nan 0.000 0.480 147 P HA 0.050 nan 4.420 nan 0.000 0.269 147 P C 0.031 177.429 177.300 0.163 0.000 1.215 147 P CA -0.267 62.902 63.100 0.115 0.000 0.780 147 P CB 0.320 32.101 31.700 0.135 0.000 0.898 148 N N 2.609 121.419 118.700 0.183 0.000 3.193 148 N HA 0.165 4.905 4.740 -0.000 0.000 0.312 148 N C -0.780 174.929 175.510 0.332 0.000 1.261 148 N CA 0.045 53.280 53.050 0.309 0.000 1.208 148 N CB -1.269 37.354 38.487 0.227 0.000 1.471 148 N HN 0.334 nan 8.380 nan 0.000 0.548 149 L N -1.462 119.988 121.223 0.379 0.000 2.653 149 L HA 0.735 5.075 4.340 -0.000 0.000 0.257 149 L C -1.592 175.401 176.870 0.205 0.000 0.969 149 L CA -1.179 53.755 54.840 0.157 0.000 0.869 149 L CB 1.292 43.380 42.059 0.049 0.000 1.439 149 L HN -0.020 nan 8.230 nan 0.000 0.414 150 F N -0.125 119.746 119.950 -0.131 0.000 2.643 150 F HA 0.962 5.489 4.527 -0.000 0.000 0.314 150 F C -0.831 174.881 175.800 -0.146 0.000 1.096 150 F CA -0.356 57.548 58.000 -0.160 0.000 0.953 150 F CB 1.602 40.428 39.000 -0.292 0.000 1.345 150 F HN 0.734 nan 8.300 nan 0.000 0.468 151 S N 1.179 116.857 115.700 -0.037 0.000 2.569 151 S HA 0.853 5.323 4.470 -0.000 0.000 0.280 151 S C -1.606 172.932 174.600 -0.104 0.000 1.111 151 S CA -0.881 57.174 58.200 -0.241 0.000 0.887 151 S CB 1.954 64.847 63.200 -0.512 0.000 1.095 151 S HN 0.856 nan 8.310 nan 0.000 0.476 152 L N 1.561 122.664 121.223 -0.199 0.000 2.381 152 L HA 0.552 4.891 4.340 -0.000 0.000 0.274 152 L C -0.485 176.329 176.870 -0.094 0.000 0.988 152 L CA -0.376 54.414 54.840 -0.084 0.000 0.824 152 L CB 2.060 44.109 42.059 -0.016 0.000 1.263 152 L HN 0.760 nan 8.230 nan 0.000 0.410 153 Q N 4.916 124.740 119.800 0.040 0.000 2.425 153 Q HA 0.458 4.798 4.340 -0.000 0.000 0.254 153 Q C -1.517 174.449 176.000 -0.056 0.000 1.032 153 Q CA -0.576 55.297 55.803 0.118 0.000 0.798 153 Q CB 1.128 30.027 28.738 0.269 0.000 1.210 153 Q HN 0.616 nan 8.270 nan 0.000 0.491 154 L N 3.788 124.918 121.223 -0.155 0.000 2.255 154 L HA 0.435 4.774 4.340 -0.000 0.000 0.289 154 L C -0.588 176.218 176.870 -0.107 0.000 1.046 154 L CA -0.769 53.837 54.840 -0.390 0.000 0.816 154 L CB 0.872 42.532 42.059 -0.666 0.000 1.197 154 L HN 0.605 nan 8.230 nan 0.000 0.427 155 c N 3.172 121.781 118.600 0.014 0.000 2.273 155 c HA 0.584 5.154 4.570 -0.000 0.000 0.328 155 c C 1.281 175.486 174.090 0.192 0.000 1.275 155 c CA -0.868 55.517 56.329 0.094 0.000 1.704 155 c CB 0.258 42.810 42.510 0.070 0.000 2.326 155 c HN 0.950 nan 8.230 nan 0.000 0.517 170 V N 0.963 120.834 119.914 -0.072 0.000 2.850 170 V HA 1.054 5.174 4.120 -0.000 0.000 0.315 170 V C 0.156 176.233 176.094 -0.028 0.000 1.064 170 V CA 0.290 62.558 62.300 -0.054 0.000 0.979 170 V CB 1.164 32.900 31.823 -0.145 0.000 1.039 170 V HN 0.685 nan 8.190 nan 0.000 0.452 171 G N -0.332 108.528 108.800 0.100 0.000 2.727 171 G HA2 0.937 4.897 3.960 -0.000 0.000 0.289 171 G HA3 0.937 4.897 3.960 -0.000 0.000 0.289 171 G C -0.447 174.565 174.900 0.187 0.000 1.418 171 G CA -0.291 44.870 45.100 0.102 0.000 0.818 171 G HN 1.750 nan 8.290 nan 0.000 0.486 172 G N -1.505 107.345 108.800 0.082 0.000 2.325 172 G HA2 0.578 4.537 3.960 -0.000 0.000 0.295 172 G HA3 0.578 4.537 3.960 -0.000 0.000 0.295 172 G C -1.424 173.475 174.900 -0.001 0.000 1.274 172 G CA 0.063 45.173 45.100 0.017 0.000 0.857 172 G HN 1.249 nan 8.290 nan 0.000 0.499 173 S N -0.240 115.457 115.700 -0.004 0.000 2.547 173 S HA 0.650 5.120 4.470 -0.000 0.000 0.281 173 S C -0.578 174.033 174.600 0.018 0.000 1.118 173 S CA -0.481 57.734 58.200 0.025 0.000 0.947 173 S CB 1.670 64.915 63.200 0.075 0.000 1.053 173 S HN 0.756 nan 8.310 nan 0.000 0.482 174 M N 4.796 124.401 119.600 0.009 0.000 2.043 174 M HA 0.470 4.950 4.480 -0.000 0.000 0.322 174 M C -1.628 174.682 176.300 0.017 0.000 0.962 174 M CA -0.701 54.601 55.300 0.004 0.000 0.927 174 M CB 0.198 32.771 32.600 -0.046 0.000 1.466 174 M HN 0.462 nan 8.290 nan 0.000 0.412 175 I N 6.552 127.134 120.570 0.019 0.000 2.301 175 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 175 I C 0.001 176.068 176.117 -0.084 0.000 1.046 175 I CA -0.383 60.864 61.300 -0.089 0.000 1.282 175 I CB 0.118 38.042 38.000 -0.127 0.000 1.409 175 I HN 0.596 nan 8.210 nan 0.000 0.484 176 I N 5.298 125.823 120.570 -0.075 0.000 2.371 176 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 176 I C 1.311 177.404 176.117 -0.040 0.000 1.028 176 I CA 0.150 61.490 61.300 0.067 0.000 1.345 176 I CB 0.684 38.748 38.000 0.107 0.000 1.407 176 I HN 0.889 nan 8.210 nan 0.000 0.501 177 G N 4.394 113.258 108.800 0.107 0.000 2.159 177 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.256 177 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.256 177 G C 0.389 175.268 174.900 -0.036 0.000 0.977 177 G CA 0.064 45.209 45.100 0.075 0.000 0.652 177 G HN 1.215 nan 8.290 nan 0.000 0.531 178 G N -1.358 107.296 108.800 -0.243 0.000 2.494 178 G HA2 0.630 4.590 3.960 -0.000 0.000 0.308 178 G HA3 0.630 4.590 3.960 -0.000 0.000 0.308 178 G C -1.527 173.281 174.900 -0.153 0.000 1.263 178 G CA -0.355 44.634 45.100 -0.186 0.000 0.840 178 G HN 0.767 nan 8.290 nan 0.000 0.479 179 I N 0.611 121.225 120.570 0.074 0.000 2.545 179 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 179 I C -1.455 174.742 176.117 0.132 0.000 1.040 179 I CA -0.691 60.694 61.300 0.141 0.000 1.068 179 I CB 2.470 40.550 38.000 0.134 0.000 1.251 179 I HN 0.333 nan 8.210 nan 0.000 0.424 180 D N 4.572 125.059 120.400 0.145 0.000 2.414 180 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 180 D C 0.783 176.978 176.300 -0.175 0.000 1.070 180 D CA -0.253 53.763 54.000 0.027 0.000 0.839 180 D CB 0.873 41.757 40.800 0.140 0.000 1.079 180 D HN 0.470 nan 8.370 nan 0.000 0.521 181 H N 1.560 120.639 119.070 0.014 0.000 2.524 181 H HA -0.068 4.487 4.556 -0.000 0.000 0.282 181 H C 1.778 176.820 175.328 -0.477 0.000 1.016 181 H CA 0.920 56.812 56.048 -0.261 0.000 1.270 181 H CB 0.150 29.812 29.762 -0.166 0.000 1.394 181 H HN 0.379 nan 8.280 nan 0.000 0.568 182 S N 0.360 115.953 115.700 -0.179 0.000 2.561 182 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 182 S C 1.809 176.288 174.600 -0.202 0.000 0.977 182 S CA 0.087 58.182 58.200 -0.176 0.000 0.926 182 S CB -0.410 62.737 63.200 -0.088 0.000 0.769 182 S HN 0.282 nan 8.310 nan 0.000 0.533 183 L N 0.512 121.566 121.223 -0.282 0.000 2.591 183 L HA 0.314 4.654 4.340 -0.000 0.000 0.228 183 L C 0.286 177.038 176.870 -0.197 0.000 1.133 183 L CA -0.172 54.503 54.840 -0.275 0.000 0.880 183 L CB -0.318 41.491 42.059 -0.416 0.000 1.033 183 L HN 0.596 nan 8.230 nan 0.000 0.450 184 Y N -2.546 117.587 120.300 -0.280 0.000 2.625 184 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 184 Y C -0.356 175.530 175.900 -0.023 0.000 1.123 184 Y CA -1.514 56.522 58.100 -0.107 0.000 1.046 184 Y CB 0.883 39.298 38.460 -0.075 0.000 1.299 184 Y HN -0.100 nan 8.280 nan 0.000 0.464 185 T N -0.925 113.723 114.554 0.157 0.000 2.930 185 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 185 T C 0.468 175.306 174.700 0.231 0.000 1.052 185 T CA -0.245 61.905 62.100 0.083 0.000 1.017 185 T CB 1.108 70.020 68.868 0.073 0.000 1.137 185 T HN 2.251 nan 8.240 nan 0.000 0.511 186 G N 1.125 110.018 108.800 0.155 0.000 2.539 186 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.256 186 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.256 186 G C -0.007 175.045 174.900 0.254 0.000 1.233 186 G CA 0.014 45.226 45.100 0.187 0.000 0.936 186 G HN 1.625 nan 8.290 nan 0.000 0.571 187 S N -1.238 114.599 115.700 0.228 0.000 2.568 187 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 187 S C 0.164 174.759 174.600 -0.008 0.000 1.082 187 S CA -0.562 57.699 58.200 0.102 0.000 1.009 187 S CB 1.135 64.296 63.200 -0.065 0.000 1.069 187 S HN 0.840 nan 8.310 nan 0.000 0.500 188 L N 3.109 124.188 121.223 -0.239 0.000 2.380 188 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 188 L C -0.999 175.448 176.870 -0.706 0.000 1.138 188 L CA -0.220 54.331 54.840 -0.481 0.000 0.832 188 L CB 0.543 42.220 42.059 -0.637 0.000 1.124 188 L HN 0.688 nan 8.230 nan 0.000 0.454 189 W N 2.467 123.335 121.300 -0.721 0.000 2.656 189 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 189 W C -0.837 175.071 176.519 -1.018 0.000 1.041 189 W CA -0.283 56.502 57.345 -0.934 0.000 1.229 189 W CB 1.114 29.742 29.460 -1.386 0.000 1.397 189 W HN 0.184 nan 8.180 nan 0.000 0.479 190 Y N 1.435 121.570 120.300 -0.275 0.000 2.377 190 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 190 Y C 0.518 176.600 175.900 0.303 0.000 1.011 190 Y CA -0.824 57.271 58.100 -0.008 0.000 1.093 190 Y CB 2.253 40.691 38.460 -0.037 0.000 1.201 190 Y HN 0.151 nan 8.280 nan 0.000 0.455 191 T N 4.733 119.619 114.554 0.552 0.000 2.841 191 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 191 T C -2.907 171.974 174.700 0.302 0.000 1.000 191 T CA -2.650 59.738 62.100 0.480 0.000 0.977 191 T CB 1.031 70.170 68.868 0.451 0.000 0.979 191 T HN 0.233 nan 8.240 nan 0.000 0.446 192 P HA 0.272 nan 4.420 nan 0.000 0.271 192 P C -0.398 177.010 177.300 0.179 0.000 1.216 192 P CA -0.221 62.983 63.100 0.173 0.000 0.771 192 P CB 0.223 32.006 31.700 0.139 0.000 0.864 193 I N 3.690 124.367 120.570 0.179 0.000 2.505 193 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 193 I C 2.027 178.240 176.117 0.160 0.000 1.104 193 I CA 0.182 61.608 61.300 0.209 0.000 1.387 193 I CB 0.374 38.525 38.000 0.250 0.000 1.404 193 I HN 0.438 nan 8.210 nan 0.000 0.528 194 R N 5.822 126.431 120.500 0.181 0.000 2.075 194 R HA 0.072 4.411 4.340 -0.000 0.000 0.232 194 R C 0.788 177.154 176.300 0.109 0.000 1.126 194 R CA 1.140 57.328 56.100 0.146 0.000 0.963 194 R CB 0.339 30.743 30.300 0.173 0.000 0.858 194 R HN 0.561 nan 8.270 nan 0.000 0.435 195 R N 0.260 120.857 120.500 0.161 0.000 2.668 195 R HA 0.134 4.473 4.340 -0.000 0.000 0.272 195 R C -1.466 174.903 176.300 0.114 0.000 1.019 195 R CA -0.456 55.681 56.100 0.063 0.000 0.894 195 R CB 1.866 32.119 30.300 -0.079 0.000 1.228 195 R HN 0.098 nan 8.270 nan 0.000 0.460 196 E N 4.047 124.146 120.200 -0.169 0.000 1.932 196 E HA 0.086 4.436 4.350 -0.000 0.000 0.259 196 E C -0.036 176.429 176.600 -0.225 0.000 1.099 196 E CA -0.056 55.943 56.400 -0.669 0.000 0.970 196 E CB 0.288 29.296 29.700 -1.153 0.000 1.143 196 E HN 0.451 nan 8.360 nan 0.000 0.441 197 W N 1.420 122.616 121.300 -0.174 0.000 4.559 197 W HA 0.191 4.851 4.660 -0.000 0.000 0.172 197 W C -0.231 176.267 176.519 -0.034 0.000 3.305 197 W CA -0.274 57.048 57.345 -0.038 0.000 1.529 197 W CB -0.615 28.829 29.460 -0.026 0.000 1.951 197 W HN 0.025 nan 8.180 nan 0.000 0.514 198 Y N 0.758 120.789 120.300 -0.448 0.000 2.260 198 Y HA 0.239 4.789 4.550 -0.000 0.000 0.339 198 Y C 0.034 175.861 175.900 -0.122 0.000 1.317 198 Y CA -0.261 57.622 58.100 -0.362 0.000 1.514 198 Y CB 0.047 38.152 38.460 -0.592 0.000 1.382 198 Y HN -0.155 nan 8.280 nan 0.000 0.581 199 Y N 0.947 121.455 120.300 0.346 0.000 2.532 199 Y HA 0.068 4.617 4.550 -0.000 0.000 0.337 199 Y C 0.464 176.520 175.900 0.260 0.000 1.274 199 Y CA -0.202 58.114 58.100 0.360 0.000 1.817 199 Y CB -0.428 38.279 38.460 0.411 0.000 1.769 199 Y HN 0.422 nan 8.280 nan 0.000 0.447 200 E N 2.797 123.207 120.200 0.349 0.000 2.259 200 E HA 0.446 4.796 4.350 -0.000 0.000 0.281 200 E C -0.705 176.055 176.600 0.267 0.000 1.027 200 E CA -0.546 56.031 56.400 0.294 0.000 0.838 200 E CB 0.843 30.802 29.700 0.431 0.000 1.066 200 E HN 0.418 nan 8.360 nan 0.000 0.401 201 V N 1.541 121.580 119.914 0.209 0.000 3.156 201 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 201 V C -0.542 175.632 176.094 0.134 0.000 1.208 201 V CA -1.004 61.400 62.300 0.173 0.000 1.063 201 V CB 1.632 33.552 31.823 0.161 0.000 1.098 201 V HN 0.623 nan 8.190 nan 0.000 0.452 202 I N 1.452 122.082 120.570 0.100 0.000 2.418 202 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 202 I C -0.723 175.408 176.117 0.023 0.000 1.008 202 I CA -0.409 60.940 61.300 0.083 0.000 1.104 202 I CB 1.793 39.849 38.000 0.095 0.000 1.264 202 I HN 0.504 nan 8.210 nan 0.000 0.438 203 I N 6.757 127.345 120.570 0.031 0.000 2.371 203 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 203 I C 1.131 177.287 176.117 0.064 0.000 1.028 203 I CA -0.151 61.135 61.300 -0.025 0.000 1.345 203 I CB 1.493 39.455 38.000 -0.064 0.000 1.407 203 I HN 0.499 nan 8.210 nan 0.000 0.501 204 V N 2.842 122.762 119.914 0.010 0.000 3.645 204 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 204 V C 0.521 176.647 176.094 0.053 0.000 1.356 204 V CA 0.038 62.373 62.300 0.059 0.000 1.051 204 V CB -0.060 31.769 31.823 0.010 0.000 0.828 204 V HN 0.855 nan 8.190 nan 0.000 0.441 205 R N -0.338 120.120 120.500 -0.071 0.000 2.644 205 R HA 0.643 4.983 4.340 -0.000 0.000 0.257 205 R C -2.462 173.655 176.300 -0.304 0.000 1.082 205 R CA -0.355 55.638 56.100 -0.180 0.000 0.927 205 R CB 2.544 32.557 30.300 -0.478 0.000 1.258 205 R HN 0.066 nan 8.270 nan 0.000 0.459 206 V N 2.887 122.555 119.914 -0.410 0.000 2.588 206 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 206 V C -0.683 175.333 176.094 -0.129 0.000 1.042 206 V CA -0.738 61.354 62.300 -0.346 0.000 0.877 206 V CB 1.907 33.356 31.823 -0.623 0.000 0.996 206 V HN 0.760 nan 8.190 nan 0.000 0.425 207 E N 4.301 124.471 120.200 -0.050 0.000 2.222 207 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 207 E C -1.358 175.227 176.600 -0.024 0.000 0.884 207 E CA -0.795 55.595 56.400 -0.016 0.000 0.764 207 E CB 2.506 32.232 29.700 0.043 0.000 1.169 207 E HN 0.409 nan 8.360 nan 0.000 0.413 208 I N 3.053 123.614 120.570 -0.015 0.000 2.355 208 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 208 I C 0.466 176.595 176.117 0.021 0.000 0.999 208 I CA -0.384 60.917 61.300 0.002 0.000 1.163 208 I CB 0.637 38.630 38.000 -0.011 0.000 1.316 208 I HN 0.744 nan 8.210 nan 0.000 0.454 209 N N 4.626 123.354 118.700 0.046 0.000 2.753 209 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 209 N C 0.922 176.451 175.510 0.032 0.000 1.097 209 N CA 1.447 54.527 53.050 0.051 0.000 0.786 209 N CB -0.489 38.028 38.487 0.051 0.000 1.137 209 N HN 1.148 nan 8.380 nan 0.000 0.566 210 G N -1.783 107.031 108.800 0.022 0.000 2.159 210 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.227 210 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.227 210 G C -0.328 174.575 174.900 0.005 0.000 0.986 210 G CA 0.304 45.415 45.100 0.018 0.000 0.651 210 G HN 0.528 nan 8.290 nan 0.000 0.523 211 Q N 0.591 120.391 119.800 -0.001 0.000 2.333 211 Q HA 0.434 4.774 4.340 -0.000 0.000 0.265 211 Q C -0.754 175.233 176.000 -0.022 0.000 0.989 211 Q CA -0.897 54.898 55.803 -0.013 0.000 0.842 211 Q CB 1.722 30.452 28.738 -0.012 0.000 1.262 211 Q HN 0.250 nan 8.270 nan 0.000 0.451 212 D N 1.735 122.113 120.400 -0.036 0.000 2.472 212 D HA -0.055 4.585 4.640 -0.000 0.000 0.237 212 D C 0.422 176.715 176.300 -0.011 0.000 1.141 212 D CA 0.162 54.138 54.000 -0.040 0.000 0.875 212 D CB 1.062 41.825 40.800 -0.062 0.000 1.192 212 D HN 0.391 nan 8.370 nan 0.000 0.450 213 L N 3.043 124.281 121.223 0.024 0.000 2.313 213 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 213 L C 1.460 178.357 176.870 0.046 0.000 1.119 213 L CA 0.773 55.645 54.840 0.055 0.000 0.809 213 L CB -0.526 41.619 42.059 0.143 0.000 0.933 213 L HN 0.626 nan 8.230 nan 0.000 0.449 214 K N -0.270 120.155 120.400 0.042 0.000 3.117 214 K HA -0.202 4.118 4.320 -0.000 0.000 0.269 214 K C -0.216 176.366 176.600 -0.029 0.000 1.098 214 K CA 0.556 56.842 56.287 -0.001 0.000 0.785 214 K CB -1.385 31.104 32.500 -0.020 0.000 1.242 214 K HN 0.316 nan 8.250 nan 0.000 0.491 215 M N 0.444 120.019 119.600 -0.041 0.000 2.409 215 M HA 0.147 4.627 4.480 -0.000 0.000 0.329 215 M C 0.400 176.534 176.300 -0.276 0.000 1.180 215 M CA -0.728 54.463 55.300 -0.183 0.000 1.053 215 M CB 0.834 33.258 32.600 -0.294 0.000 1.586 215 M HN -0.046 nan 8.290 nan 0.000 0.461 216 D N 1.731 121.984 120.400 -0.245 0.000 2.502 216 D HA -0.039 4.601 4.640 -0.000 0.000 0.249 216 D C 1.200 177.274 176.300 -0.375 0.000 1.188 216 D CA -0.112 53.752 54.000 -0.226 0.000 0.890 216 D CB 0.785 41.485 40.800 -0.166 0.000 1.140 216 D HN 0.796 nan 8.370 nan 0.000 0.505 217 c N 3.756 122.191 118.600 -0.275 0.000 2.419 217 c HA -0.045 4.525 4.570 -0.000 0.000 0.281 217 c C 2.307 176.308 174.090 -0.148 0.000 1.336 217 c CA 0.150 56.327 56.329 -0.254 0.000 1.770 217 c CB -0.725 41.811 42.510 0.043 0.000 1.929 217 c HN 0.695 nan 8.230 nan 0.000 0.509 218 K N 1.728 122.074 120.400 -0.091 0.000 2.160 218 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 218 K C 2.329 178.927 176.600 -0.003 0.000 1.047 218 K CA 2.213 58.504 56.287 0.006 0.000 0.930 218 K CB -0.237 32.275 32.500 0.020 0.000 0.720 218 K HN 0.898 nan 8.250 nan 0.000 0.450 219 E N -0.907 119.202 120.200 -0.153 0.000 2.285 219 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 219 E C 1.260 177.865 176.600 0.008 0.000 0.997 219 E CA 0.717 57.052 56.400 -0.108 0.000 0.845 219 E CB -0.279 29.302 29.700 -0.198 0.000 0.782 219 E HN 0.499 nan 8.360 nan 0.000 0.491 220 Y N 1.269 121.599 120.300 0.050 0.000 2.421 220 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 220 Y C 1.177 177.108 175.900 0.051 0.000 1.136 220 Y CA 0.423 58.547 58.100 0.039 0.000 1.255 220 Y CB 0.176 38.643 38.460 0.012 0.000 0.991 220 Y HN 0.148 nan 8.280 nan 0.000 0.552 221 N N -0.979 117.848 118.700 0.211 0.000 2.351 221 N HA -0.040 4.700 4.740 -0.000 0.000 0.254 221 N C -0.832 174.777 175.510 0.164 0.000 1.241 221 N CA -0.158 52.997 53.050 0.174 0.000 0.883 221 N CB 0.162 38.761 38.487 0.187 0.000 1.202 221 N HN 0.156 nan 8.380 nan 0.000 0.512 222 Y N 3.160 123.430 120.300 -0.051 0.000 2.697 222 Y HA 0.061 4.610 4.550 -0.000 0.000 0.349 222 Y C 0.970 176.702 175.900 -0.280 0.000 1.120 222 Y CA 0.335 58.284 58.100 -0.252 0.000 1.468 222 Y CB -0.251 38.064 38.460 -0.241 0.000 1.182 222 Y HN 0.189 nan 8.280 nan 0.000 0.525 223 D N 2.289 122.425 120.400 -0.441 0.000 3.979 223 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 223 D C -0.854 175.523 176.300 0.129 0.000 0.939 223 D CA 2.155 56.023 54.000 -0.219 0.000 2.262 223 D CB -1.100 39.475 40.800 -0.375 0.000 1.166 223 D HN 0.755 nan 8.370 nan 0.000 0.467 224 K N -0.803 119.626 120.400 0.048 0.000 2.658 224 K HA 0.685 5.005 4.320 -0.000 0.000 0.293 224 K C -1.651 174.970 176.600 0.036 0.000 1.026 224 K CA -0.776 55.578 56.287 0.113 0.000 0.871 224 K CB 1.421 33.997 32.500 0.128 0.000 1.524 224 K HN 0.098 nan 8.250 nan 0.000 0.400 225 S N 0.985 116.725 115.700 0.066 0.000 2.532 225 S HA 0.674 5.144 4.470 -0.000 0.000 0.299 225 S C -0.537 174.089 174.600 0.044 0.000 1.105 225 S CA -0.844 57.380 58.200 0.040 0.000 1.018 225 S CB 0.657 63.898 63.200 0.068 0.000 1.021 225 S HN 0.583 nan 8.310 nan 0.000 0.483 226 I N -0.758 119.821 120.570 0.016 0.000 2.934 226 I HA 0.810 4.980 4.170 -0.000 0.000 0.306 226 I C -1.346 174.851 176.117 0.132 0.000 1.110 226 I CA -1.307 60.034 61.300 0.068 0.000 1.019 226 I CB 1.924 39.893 38.000 -0.052 0.000 1.227 226 I HN 0.278 nan 8.210 nan 0.000 0.434 227 V N 2.603 122.658 119.914 0.235 0.000 2.347 227 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 227 V C -0.967 175.309 176.094 0.302 0.000 1.021 227 V CA 0.011 62.464 62.300 0.256 0.000 0.847 227 V CB 0.798 32.762 31.823 0.234 0.000 0.990 227 V HN 0.762 nan 8.190 nan 0.000 0.444 228 D N 3.032 123.559 120.400 0.211 0.000 2.476 228 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 228 D C 0.981 177.357 176.300 0.126 0.000 1.291 228 D CA -0.101 54.004 54.000 0.174 0.000 0.939 228 D CB 2.091 42.971 40.800 0.134 0.000 1.221 228 D HN 0.463 nan 8.370 nan 0.000 0.567 229 S N 1.422 117.178 115.700 0.093 0.000 2.522 229 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 229 S C 1.770 176.406 174.600 0.059 0.000 0.986 229 S CA 0.532 58.768 58.200 0.060 0.000 0.929 229 S CB 0.161 63.355 63.200 -0.011 0.000 0.769 229 S HN 0.407 nan 8.310 nan 0.000 0.529 230 G N 0.536 109.362 108.800 0.044 0.000 2.985 230 G HA2 0.248 4.207 3.960 -0.000 0.000 0.209 230 G HA3 0.248 4.207 3.960 -0.000 0.000 0.209 230 G C 0.193 175.116 174.900 0.038 0.000 1.165 230 G CA 0.013 45.124 45.100 0.018 0.000 0.776 230 G HN 0.479 nan 8.290 nan 0.000 0.541 231 T N 0.115 114.705 114.554 0.060 0.000 2.829 231 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 231 T C 1.264 176.005 174.700 0.069 0.000 0.990 231 T CA -0.323 61.810 62.100 0.055 0.000 1.028 231 T CB 1.987 70.885 68.868 0.050 0.000 0.951 231 T HN -0.054 nan 8.240 nan 0.000 0.460 232 T N 2.904 117.494 114.554 0.059 0.000 2.770 232 T HA 0.021 4.371 4.350 -0.000 0.000 0.258 232 T C 1.060 175.798 174.700 0.063 0.000 1.039 232 T CA 0.778 62.920 62.100 0.069 0.000 1.143 232 T CB -0.063 68.838 68.868 0.054 0.000 0.866 232 T HN 0.390 nan 8.240 nan 0.000 0.428 233 N N 1.083 119.806 118.700 0.038 0.000 2.445 233 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 233 N C -0.697 174.828 175.510 0.025 0.000 1.227 233 N CA -0.483 52.580 53.050 0.020 0.000 0.963 233 N CB 0.314 38.796 38.487 -0.009 0.000 1.188 233 N HN 0.158 nan 8.380 nan 0.000 0.491 234 L N 1.709 122.939 121.223 0.012 0.000 2.385 234 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 234 L C -0.164 176.706 176.870 -0.000 0.000 1.106 234 L CA -0.083 54.765 54.840 0.012 0.000 0.856 234 L CB -0.007 42.055 42.059 0.004 0.000 1.186 234 L HN 0.319 nan 8.230 nan 0.000 0.453 235 R N 5.774 126.276 120.500 0.003 0.000 2.393 235 R HA 0.636 4.976 4.340 -0.000 0.000 0.310 235 R C -1.132 175.177 176.300 0.015 0.000 0.968 235 R CA -0.633 55.460 56.100 -0.011 0.000 0.867 235 R CB 1.791 32.071 30.300 -0.034 0.000 1.124 235 R HN 0.591 nan 8.270 nan 0.000 0.450 236 L N 4.133 125.385 121.223 0.049 0.000 2.362 236 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 236 L C -2.300 174.629 176.870 0.099 0.000 1.002 236 L CA -2.709 52.196 54.840 0.108 0.000 0.818 236 L CB 2.331 44.517 42.059 0.211 0.000 1.298 236 L HN 0.297 nan 8.230 nan 0.000 0.420 237 P HA -0.022 nan 4.420 nan 0.000 0.265 237 P C 0.257 177.644 177.300 0.145 0.000 1.187 237 P CA -0.025 63.127 63.100 0.087 0.000 0.766 237 P CB 0.703 32.478 31.700 0.125 0.000 0.820 238 K N 3.531 123.997 120.400 0.111 0.000 2.032 238 K HA -0.281 4.039 4.320 -0.000 0.000 0.218 238 K C 1.470 178.188 176.600 0.197 0.000 1.054 238 K CA 2.165 58.538 56.287 0.145 0.000 0.941 238 K CB -0.175 32.384 32.500 0.100 0.000 0.720 238 K HN 0.290 nan 8.250 nan 0.000 0.449 239 K N -0.127 120.361 120.400 0.148 0.000 2.097 239 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 239 K C 2.036 178.701 176.600 0.109 0.000 1.049 239 K CA 1.515 57.864 56.287 0.103 0.000 0.933 239 K CB -0.014 32.516 32.500 0.050 0.000 0.717 239 K HN 0.033 nan 8.250 nan 0.000 0.442 240 V N 1.023 121.026 119.914 0.150 0.000 2.379 240 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 240 V C 1.956 178.152 176.094 0.169 0.000 1.044 240 V CA 1.484 63.890 62.300 0.177 0.000 1.036 240 V CB -0.533 31.446 31.823 0.259 0.000 0.664 240 V HN 0.212 nan 8.190 nan 0.000 0.453 241 F N 1.292 121.283 119.950 0.069 0.000 2.095 241 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 241 F C 2.418 178.248 175.800 0.050 0.000 1.104 241 F CA 2.295 60.334 58.000 0.065 0.000 1.232 241 F CB -0.271 38.772 39.000 0.071 0.000 0.987 241 F HN 0.180 nan 8.300 nan 0.000 0.475 242 E N 0.059 120.302 120.200 0.072 0.000 2.049 242 E HA -0.291 4.058 4.350 -0.000 0.000 0.198 242 E C 2.289 178.800 176.600 -0.148 0.000 1.007 242 E CA 1.381 57.751 56.400 -0.049 0.000 0.809 242 E CB -0.423 29.311 29.700 0.056 0.000 0.749 242 E HN 0.512 nan 8.360 nan 0.000 0.450 243 A N 0.744 123.519 122.820 -0.075 0.000 1.929 243 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 243 A C 2.296 179.810 177.584 -0.117 0.000 1.176 243 A CA 1.549 53.541 52.037 -0.075 0.000 0.628 243 A CB -0.549 18.444 19.000 -0.012 0.000 0.816 243 A HN 0.375 nan 8.150 nan 0.000 0.444 244 A N -0.475 122.269 122.820 -0.125 0.000 1.858 244 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 244 A C 2.242 179.682 177.584 -0.240 0.000 1.190 244 A CA 1.838 53.789 52.037 -0.143 0.000 0.617 244 A CB -1.059 17.883 19.000 -0.097 0.000 0.827 244 A HN 0.367 nan 8.150 nan 0.000 0.443 245 V N -0.115 119.540 119.914 -0.431 0.000 2.295 245 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 245 V C 3.073 178.843 176.094 -0.541 0.000 1.049 245 V CA 2.035 63.993 62.300 -0.570 0.000 1.024 245 V CB -1.147 30.183 31.823 -0.821 0.000 0.648 245 V HN 0.632 nan 8.190 nan 0.000 0.447 246 A N -1.190 121.393 122.820 -0.395 0.000 1.978 246 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 246 A C 2.527 179.967 177.584 -0.239 0.000 1.170 246 A CA 2.361 54.217 52.037 -0.301 0.000 0.636 246 A CB -0.606 18.274 19.000 -0.200 0.000 0.810 246 A HN 0.499 nan 8.150 nan 0.000 0.448 247 S N -0.855 114.728 115.700 -0.196 0.000 2.406 247 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 247 S C 1.834 176.365 174.600 -0.115 0.000 1.030 247 S CA 0.906 59.029 58.200 -0.129 0.000 0.958 247 S CB -0.428 62.721 63.200 -0.086 0.000 0.811 247 S HN 0.490 nan 8.310 nan 0.000 0.489 248 I N 1.180 121.670 120.570 -0.133 0.000 2.252 248 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 248 I C 2.577 178.628 176.117 -0.111 0.000 1.102 248 I CA 1.038 62.319 61.300 -0.032 0.000 1.385 248 I CB -0.264 37.786 38.000 0.084 0.000 1.064 248 I HN 0.220 nan 8.210 nan 0.000 0.414 249 K N 1.025 121.195 120.400 -0.383 0.000 2.044 249 K HA -0.199 4.120 4.320 -0.000 0.000 0.210 249 K C 2.163 178.643 176.600 -0.199 0.000 1.049 249 K CA 1.756 57.794 56.287 -0.416 0.000 0.927 249 K CB -0.198 31.941 32.500 -0.602 0.000 0.713 249 K HN 0.341 nan 8.250 nan 0.000 0.443 250 A N 0.227 122.944 122.820 -0.172 0.000 2.119 250 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 250 A C 1.981 179.513 177.584 -0.087 0.000 1.153 250 A CA 1.436 53.403 52.037 -0.116 0.000 0.692 250 A CB -0.247 18.692 19.000 -0.103 0.000 0.799 250 A HN 0.375 nan 8.150 nan 0.000 0.458 251 A N -0.233 122.545 122.820 -0.071 0.000 2.218 251 A HA 0.257 4.576 4.320 -0.000 0.000 0.209 251 A C 1.527 179.068 177.584 -0.073 0.000 1.168 251 A CA 1.205 53.218 52.037 -0.041 0.000 0.804 251 A CB -0.244 18.763 19.000 0.012 0.000 0.834 251 A HN 0.930 nan 8.150 nan 0.000 0.482 252 S N -0.308 115.321 115.700 -0.119 0.000 2.902 252 S HA 0.293 4.762 4.470 -0.000 0.000 0.250 252 S C 0.403 174.848 174.600 -0.258 0.000 1.046 252 S CA 0.168 58.226 58.200 -0.237 0.000 1.069 252 S CB -0.741 62.238 63.200 -0.369 0.000 0.967 252 S HN 0.545 nan 8.310 nan 0.000 0.530 258 P HA 0.096 nan 4.420 nan 0.000 0.268 258 P C -0.040 177.409 177.300 0.249 0.000 1.208 258 P CA 0.019 63.203 63.100 0.140 0.000 0.777 258 P CB 0.822 32.539 31.700 0.029 0.000 0.875 259 D N 1.006 121.561 120.400 0.259 0.000 2.183 259 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 259 D C 2.019 178.505 176.300 0.310 0.000 0.969 259 D CA 1.479 55.685 54.000 0.344 0.000 0.842 259 D CB -0.542 40.397 40.800 0.231 0.000 0.957 259 D HN 0.576 nan 8.370 nan 0.000 0.484 260 G N 0.042 108.962 108.800 0.200 0.000 2.534 260 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 260 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 260 G C 1.338 176.329 174.900 0.152 0.000 1.128 260 G CA -0.039 45.158 45.100 0.162 0.000 0.784 260 G HN 0.224 nan 8.290 nan 0.000 0.542 261 F N 0.710 120.621 119.950 -0.064 0.000 2.134 261 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 261 F C 2.112 177.831 175.800 -0.135 0.000 1.097 261 F CA 1.040 58.918 58.000 -0.205 0.000 1.264 261 F CB -0.365 38.355 39.000 -0.468 0.000 1.001 261 F HN 0.243 nan 8.300 nan 0.000 0.479 262 W N 0.486 121.657 121.300 -0.215 0.000 2.425 262 W HA -0.029 4.631 4.660 -0.000 0.000 0.277 262 W C 1.798 178.408 176.519 0.152 0.000 1.231 262 W CA 0.578 57.748 57.345 -0.293 0.000 1.248 262 W CB -0.486 28.875 29.460 -0.165 0.000 1.117 262 W HN -0.005 nan 8.180 nan 0.000 0.568 263 L N 0.246 121.665 121.223 0.325 0.000 2.592 263 L HA 0.337 4.677 4.340 -0.000 0.000 0.227 263 L C 1.673 178.631 176.870 0.146 0.000 1.127 263 L CA 0.500 55.502 54.840 0.269 0.000 0.884 263 L CB -0.801 41.384 42.059 0.211 0.000 1.065 263 L HN 0.177 nan 8.230 nan 0.000 0.457 264 G N 0.825 109.699 108.800 0.124 0.000 2.221 264 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 264 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 264 G C 0.543 175.486 174.900 0.072 0.000 1.041 264 G CA 0.482 45.635 45.100 0.088 0.000 0.807 264 G HN 0.509 nan 8.290 nan 0.000 0.502 265 E N -0.614 119.635 120.200 0.081 0.000 2.452 265 E HA 0.153 4.502 4.350 -0.000 0.000 0.197 265 E C 1.113 177.749 176.600 0.060 0.000 1.022 265 E CA 0.897 57.338 56.400 0.067 0.000 0.890 265 E CB 0.193 29.938 29.700 0.074 0.000 0.918 265 E HN 0.880 nan 8.360 nan 0.000 0.496 266 Q N -0.123 119.722 119.800 0.075 0.000 2.527 266 Q HA 0.336 4.676 4.340 -0.000 0.000 0.280 266 Q C -1.101 174.951 176.000 0.087 0.000 0.977 266 Q CA -0.682 55.154 55.803 0.054 0.000 0.837 266 Q CB 0.922 29.675 28.738 0.025 0.000 1.454 266 Q HN -0.066 nan 8.270 nan 0.000 0.387 267 L N 0.597 121.835 121.223 0.025 0.000 2.468 267 L HA 0.723 5.062 4.340 -0.000 0.000 0.254 267 L C -0.280 176.478 176.870 -0.186 0.000 1.171 267 L CA -1.183 53.658 54.840 0.002 0.000 0.809 267 L CB 1.081 43.120 42.059 -0.033 0.000 1.155 267 L HN 0.440 nan 8.230 nan 0.000 0.473 268 V N -0.142 119.543 119.914 -0.381 0.000 2.638 268 V HA 0.351 4.470 4.120 -0.000 0.000 0.306 268 V C -0.576 175.012 176.094 -0.844 0.000 1.052 268 V CA -0.525 61.283 62.300 -0.819 0.000 0.885 268 V CB 1.911 32.822 31.823 -1.520 0.000 0.999 268 V HN 0.852 nan 8.190 nan 0.000 0.424 269 c N 4.582 122.708 118.600 -0.790 0.000 2.411 269 c HA 0.746 5.316 4.570 -0.000 0.000 0.330 269 c C -0.541 173.167 174.090 -0.635 0.000 1.224 269 c CA -0.840 55.169 56.329 -0.534 0.000 1.770 269 c CB 1.130 43.476 42.510 -0.274 0.000 2.297 269 c HN 0.854 nan 8.230 nan 0.000 0.507 270 W N 0.341 121.622 121.300 -0.031 0.000 2.992 270 W HA 0.431 5.091 4.660 -0.000 0.000 0.342 270 W C -0.260 176.249 176.519 -0.018 0.000 1.176 270 W CA -0.606 56.713 57.345 -0.044 0.000 1.118 270 W CB 0.800 30.220 29.460 -0.068 0.000 1.457 270 W HN 0.580 nan 8.180 nan 0.000 0.573 271 Q N 1.203 121.145 119.800 0.237 0.000 2.352 271 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 271 Q C 0.256 176.320 176.000 0.108 0.000 0.976 271 Q CA 0.115 55.990 55.803 0.121 0.000 0.881 271 Q CB 1.429 30.214 28.738 0.079 0.000 1.235 271 Q HN 0.496 nan 8.270 nan 0.000 0.419 278 N N 1.819 120.674 118.700 0.259 0.000 2.381 278 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 278 N C 1.537 177.100 175.510 0.089 0.000 1.025 278 N CA 1.800 54.945 53.050 0.158 0.000 0.888 278 N CB -0.345 38.196 38.487 0.090 0.000 0.965 278 N HN 0.370 nan 8.380 nan 0.000 0.438 279 I N -3.194 117.381 120.570 0.007 0.000 2.756 279 I HA 0.014 4.184 4.170 -0.000 0.000 0.262 279 I C -0.332 175.670 176.117 -0.192 0.000 1.225 279 I CA 0.680 61.885 61.300 -0.159 0.000 1.472 279 I CB -0.312 37.490 38.000 -0.330 0.000 1.094 279 I HN -0.204 nan 8.210 nan 0.000 0.454 280 F N 3.449 123.507 119.950 0.179 0.000 2.404 280 F HA 0.541 5.068 4.527 -0.000 0.000 0.339 280 F C -2.012 173.949 175.800 0.269 0.000 1.105 280 F CA -2.800 55.377 58.000 0.294 0.000 1.087 280 F CB 0.554 39.791 39.000 0.395 0.000 1.143 280 F HN -0.161 nan 8.300 nan 0.000 0.491 281 P HA 0.259 nan 4.420 nan 0.000 0.278 281 P C -0.783 176.731 177.300 0.356 0.000 1.258 281 P CA -0.397 62.888 63.100 0.309 0.000 0.811 281 P CB 1.442 33.271 31.700 0.216 0.000 1.063 282 V N -1.069 118.979 119.914 0.224 0.000 2.834 282 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 282 V C 0.092 176.278 176.094 0.152 0.000 1.066 282 V CA -0.406 62.014 62.300 0.199 0.000 1.052 282 V CB 0.088 31.978 31.823 0.111 0.000 1.021 282 V HN 0.277 nan 8.190 nan 0.000 0.480 283 I N 2.865 123.516 120.570 0.134 0.000 2.418 283 I HA 0.420 4.589 4.170 -0.000 0.000 0.287 283 I C -0.018 176.088 176.117 -0.019 0.000 1.008 283 I CA -0.147 61.173 61.300 0.033 0.000 1.104 283 I CB 1.881 39.871 38.000 -0.017 0.000 1.264 283 I HN 0.670 nan 8.210 nan 0.000 0.438 284 S N 7.107 122.763 115.700 -0.074 0.000 2.437 284 S HA 0.618 5.088 4.470 -0.000 0.000 0.305 284 S C -0.363 174.110 174.600 -0.212 0.000 1.109 284 S CA -0.579 57.514 58.200 -0.178 0.000 1.099 284 S CB 0.997 64.061 63.200 -0.227 0.000 1.004 284 S HN 0.346 nan 8.310 nan 0.000 0.475 285 L N 3.810 124.847 121.223 -0.310 0.000 2.296 285 L HA 0.504 4.844 4.340 -0.000 0.000 0.286 285 L C -1.226 175.369 176.870 -0.458 0.000 1.023 285 L CA -0.800 53.847 54.840 -0.322 0.000 0.812 285 L CB 0.713 42.577 42.059 -0.325 0.000 1.223 285 L HN 0.589 nan 8.230 nan 0.000 0.421 286 Y N 3.826 123.865 120.300 -0.436 0.000 2.326 286 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 286 Y C 0.079 175.685 175.900 -0.489 0.000 1.023 286 Y CA -0.379 57.437 58.100 -0.474 0.000 1.143 286 Y CB 1.192 39.422 38.460 -0.383 0.000 1.183 286 Y HN 0.348 nan 8.280 nan 0.000 0.485 287 L N 4.027 124.881 121.223 -0.614 0.000 2.334 287 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 287 L C 0.079 176.717 176.870 -0.387 0.000 1.013 287 L CA -1.114 53.380 54.840 -0.575 0.000 0.816 287 L CB 1.677 43.201 42.059 -0.892 0.000 1.278 287 L HN 0.599 nan 8.230 nan 0.000 0.431 288 M N 1.447 120.975 119.600 -0.120 0.000 2.260 288 M HA 0.168 4.648 4.480 -0.000 0.000 0.348 288 M C 0.509 176.911 176.300 0.170 0.000 1.342 288 M CA 0.347 55.669 55.300 0.037 0.000 1.040 288 M CB 0.667 33.312 32.600 0.076 0.000 1.810 288 M HN 0.764 nan 8.290 nan 0.000 0.453 289 G N 3.326 112.283 108.800 0.261 0.000 2.532 289 G HA2 0.222 4.182 3.960 -0.000 0.000 0.291 289 G HA3 0.222 4.182 3.960 -0.000 0.000 0.291 289 G C 0.035 175.114 174.900 0.297 0.000 1.349 289 G CA -0.395 44.959 45.100 0.425 0.000 1.038 289 G HN 0.881 nan 8.290 nan 0.000 0.518 290 E N -1.663 118.704 120.200 0.278 0.000 2.371 290 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 290 E C 0.135 176.814 176.600 0.132 0.000 1.012 290 E CA 0.187 56.694 56.400 0.177 0.000 0.860 290 E CB 0.475 30.255 29.700 0.134 0.000 0.811 290 E HN 0.053 nan 8.360 nan 0.000 0.502 291 V N 1.714 121.718 119.914 0.150 0.000 2.513 291 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 291 V C 0.201 176.361 176.094 0.110 0.000 1.035 291 V CA -0.851 61.517 62.300 0.114 0.000 0.889 291 V CB 1.829 33.719 31.823 0.112 0.000 0.988 291 V HN 0.030 nan 8.190 nan 0.000 0.440 292 T N 5.192 119.796 114.554 0.083 0.000 2.819 292 T HA -0.039 4.311 4.350 -0.000 0.000 0.282 292 T C 0.976 175.723 174.700 0.078 0.000 1.013 292 T CA 0.842 62.985 62.100 0.072 0.000 1.159 292 T CB -0.395 68.505 68.868 0.054 0.000 1.007 292 T HN 0.865 nan 8.240 nan 0.000 0.514 293 N N 0.441 119.187 118.700 0.077 0.000 2.828 293 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 293 N C -0.101 175.472 175.510 0.104 0.000 1.044 293 N CA 1.060 54.156 53.050 0.077 0.000 0.851 293 N CB -0.534 37.990 38.487 0.061 0.000 1.136 293 N HN 0.786 nan 8.380 nan 0.000 0.572 294 Q N 1.044 120.924 119.800 0.133 0.000 2.322 294 Q HA 0.542 4.882 4.340 -0.000 0.000 0.265 294 Q C -0.416 175.718 176.000 0.224 0.000 0.985 294 Q CA -0.206 55.706 55.803 0.182 0.000 0.849 294 Q CB 1.544 30.401 28.738 0.199 0.000 1.274 294 Q HN 0.313 nan 8.270 nan 0.000 0.449 295 S N 3.102 118.953 115.700 0.252 0.000 2.745 295 S HA 0.889 5.359 4.470 -0.000 0.000 0.306 295 S C -0.541 174.270 174.600 0.351 0.000 1.137 295 S CA -0.651 57.697 58.200 0.247 0.000 0.900 295 S CB 1.285 64.578 63.200 0.155 0.000 1.176 295 S HN 0.558 nan 8.310 nan 0.000 0.520 296 F N -1.284 118.718 119.950 0.086 0.000 2.664 296 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 296 F C -0.782 174.863 175.800 -0.259 0.000 1.108 296 F CA -1.360 56.573 58.000 -0.112 0.000 0.957 296 F CB 1.331 40.081 39.000 -0.417 0.000 1.365 296 F HN 0.927 nan 8.300 nan 0.000 0.475 297 R N 2.069 122.373 120.500 -0.326 0.000 2.686 297 R HA 0.817 5.156 4.340 -0.000 0.000 0.286 297 R C -1.471 174.561 176.300 -0.446 0.000 0.969 297 R CA -0.913 54.746 56.100 -0.734 0.000 0.898 297 R CB 2.259 31.683 30.300 -1.461 0.000 1.183 297 R HN 0.977 nan 8.270 nan 0.000 0.456 298 I N -0.487 119.764 120.570 -0.532 0.000 2.412 298 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 298 I C -1.020 174.967 176.117 -0.216 0.000 0.987 298 I CA -0.714 60.338 61.300 -0.412 0.000 1.180 298 I CB 2.462 39.950 38.000 -0.854 0.000 1.340 298 I HN 0.558 nan 8.210 nan 0.000 0.455 299 T N 7.494 122.067 114.554 0.031 0.000 2.786 299 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 299 T C -0.182 174.615 174.700 0.162 0.000 0.992 299 T CA -0.390 61.738 62.100 0.046 0.000 0.954 299 T CB 1.250 70.117 68.868 -0.001 0.000 0.934 299 T HN 0.650 nan 8.240 nan 0.000 0.440 300 I N 1.237 121.889 120.570 0.135 0.000 2.525 300 I HA 0.718 4.888 4.170 -0.000 0.000 0.301 300 I C -0.809 175.376 176.117 0.114 0.000 0.992 300 I CA -1.185 60.186 61.300 0.119 0.000 1.162 300 I CB 1.049 39.159 38.000 0.183 0.000 1.332 300 I HN 0.436 nan 8.210 nan 0.000 0.458 301 L N 4.864 126.095 121.223 0.014 0.000 2.387 301 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 301 L C -1.391 175.360 176.870 -0.199 0.000 1.059 301 L CA -1.700 53.111 54.840 -0.048 0.000 0.801 301 L CB 0.851 42.820 42.059 -0.150 0.000 1.223 301 L HN 0.472 nan 8.230 nan 0.000 0.456 302 P HA -0.167 nan 4.420 nan 0.000 0.221 302 P C 0.918 177.791 177.300 -0.712 0.000 1.145 302 P CA 1.101 63.680 63.100 -0.868 0.000 0.795 302 P CB 0.242 31.839 31.700 -0.172 0.000 0.775 303 Q N -0.293 119.018 119.800 -0.815 0.000 2.234 303 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 303 Q C 2.329 178.126 176.000 -0.339 0.000 0.980 303 Q CA 1.622 56.908 55.803 -0.861 0.000 0.869 303 Q CB -0.640 27.630 28.738 -0.781 0.000 0.912 303 Q HN 0.333 nan 8.270 nan 0.000 0.436 304 Q N -1.364 118.279 119.800 -0.262 0.000 2.089 304 Q HA -0.061 4.279 4.340 -0.000 0.000 0.195 304 Q C 1.245 177.249 176.000 0.007 0.000 0.963 304 Q CA 1.088 56.844 55.803 -0.078 0.000 0.834 304 Q CB 0.084 28.814 28.738 -0.013 0.000 0.906 304 Q HN 0.710 nan 8.270 nan 0.000 0.452 305 Y N -1.702 118.603 120.300 0.007 0.000 2.466 305 Y HA 0.399 4.949 4.550 -0.000 0.000 0.272 305 Y C -0.267 175.641 175.900 0.013 0.000 1.169 305 Y CA -0.245 57.832 58.100 -0.039 0.000 1.285 305 Y CB -0.024 38.378 38.460 -0.098 0.000 1.078 305 Y HN -0.166 nan 8.280 nan 0.000 0.523 306 L N 3.128 124.358 121.223 0.011 0.000 2.335 306 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 306 L C -0.099 177.020 176.870 0.415 0.000 1.037 306 L CA -0.477 54.513 54.840 0.251 0.000 0.895 306 L CB 0.943 43.115 42.059 0.188 0.000 1.266 306 L HN 0.103 nan 8.230 nan 0.000 0.439 307 R N 4.151 124.847 120.500 0.327 0.000 2.202 307 R HA 0.398 4.738 4.340 -0.000 0.000 0.334 307 R C -2.462 173.958 176.300 0.200 0.000 1.036 307 R CA -1.566 54.679 56.100 0.242 0.000 0.878 307 R CB 1.182 31.564 30.300 0.138 0.000 1.067 307 R HN 0.158 nan 8.270 nan 0.000 0.457 308 P HA -0.001 nan 4.420 nan 0.000 0.268 308 P C -0.744 176.490 177.300 -0.110 0.000 1.204 308 P CA -0.177 62.785 63.100 -0.230 0.000 0.768 308 P CB 0.960 32.501 31.700 -0.264 0.000 0.842 319 c N 2.264 120.749 118.600 -0.192 0.000 2.319 319 c HA 0.643 5.213 4.570 -0.000 0.000 0.335 319 c C -0.358 173.603 174.090 -0.216 0.000 1.274 319 c CA -0.640 55.595 56.329 -0.158 0.000 1.806 319 c CB -0.708 41.720 42.510 -0.136 0.000 2.329 319 c HN 0.388 nan 8.230 nan 0.000 0.524 320 Y N 0.959 121.219 120.300 -0.067 0.000 2.446 320 Y HA 0.523 5.073 4.550 -0.000 0.000 0.345 320 Y C 0.198 176.171 175.900 0.122 0.000 0.984 320 Y CA -0.803 57.337 58.100 0.067 0.000 1.058 320 Y CB 1.183 39.746 38.460 0.171 0.000 1.220 320 Y HN 0.534 nan 8.280 nan 0.000 0.455 321 K N 3.048 123.631 120.400 0.305 0.000 2.265 321 K HA 0.332 4.652 4.320 -0.000 0.000 0.267 321 K C -1.046 175.742 176.600 0.313 0.000 0.994 321 K CA -0.731 55.722 56.287 0.277 0.000 0.860 321 K CB 0.539 33.129 32.500 0.149 0.000 1.099 321 K HN 0.590 nan 8.250 nan 0.000 0.448 322 F N 4.091 124.096 119.950 0.092 0.000 2.539 322 F HA 0.004 4.531 4.527 -0.000 0.000 0.393 322 F C 0.597 176.446 175.800 0.081 0.000 1.032 322 F CA 0.243 58.222 58.000 -0.035 0.000 1.120 322 F CB 0.307 38.959 39.000 -0.580 0.000 1.014 322 F HN 0.682 nan 8.300 nan 0.000 0.546 323 A N 7.631 130.324 122.820 -0.211 0.000 2.411 323 A HA 0.338 4.658 4.320 -0.000 0.000 0.251 323 A C 0.349 177.780 177.584 -0.256 0.000 1.317 323 A CA -0.152 51.805 52.037 -0.133 0.000 0.904 323 A CB -1.046 17.961 19.000 0.010 0.000 0.993 323 A HN 0.622 nan 8.150 nan 0.000 0.504 324 I N 0.593 120.811 120.570 -0.587 0.000 2.474 324 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 324 I C 0.065 176.201 176.117 0.031 0.000 1.005 324 I CA -0.460 60.665 61.300 -0.292 0.000 1.113 324 I CB 2.331 40.108 38.000 -0.372 0.000 1.289 324 I HN 0.229 nan 8.210 nan 0.000 0.436 325 S N 3.919 119.615 115.700 -0.006 0.000 2.570 325 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 325 S C -1.064 173.222 174.600 -0.524 0.000 1.149 325 S CA -1.088 56.931 58.200 -0.302 0.000 0.837 325 S CB 1.690 64.788 63.200 -0.170 0.000 1.124 325 S HN 0.610 nan 8.310 nan 0.000 0.465 326 Q N 1.001 120.256 119.800 -0.909 0.000 2.443 326 Q HA 0.698 5.038 4.340 -0.000 0.000 0.232 326 Q C -0.196 175.659 176.000 -0.241 0.000 1.026 326 Q CA -0.707 54.758 55.803 -0.565 0.000 0.924 326 Q CB 0.709 29.130 28.738 -0.528 0.000 1.256 326 Q HN 0.728 nan 8.270 nan 0.000 0.519 327 S N -0.763 114.857 115.700 -0.133 0.000 2.537 327 S HA 0.345 4.814 4.470 -0.000 0.000 0.270 327 S C -0.660 173.886 174.600 -0.090 0.000 1.142 327 S CA -0.472 57.669 58.200 -0.098 0.000 0.870 327 S CB 1.508 64.658 63.200 -0.084 0.000 1.112 327 S HN 0.618 nan 8.310 nan 0.000 0.466 328 S N 1.205 116.847 115.700 -0.096 0.000 2.559 328 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 328 S C 0.997 175.497 174.600 -0.167 0.000 1.000 328 S CA 0.371 58.498 58.200 -0.122 0.000 0.948 328 S CB 0.096 63.251 63.200 -0.075 0.000 0.870 328 S HN 0.965 nan 8.310 nan 0.000 0.497 329 T N -1.337 113.128 114.554 -0.149 0.000 3.129 329 T HA 0.595 4.945 4.350 -0.000 0.000 0.267 329 T C 0.962 175.547 174.700 -0.193 0.000 1.018 329 T CA 0.208 62.211 62.100 -0.163 0.000 0.903 329 T CB 0.039 68.829 68.868 -0.130 0.000 1.067 329 T HN 0.954 nan 8.240 nan 0.000 0.549 330 G N 1.205 109.892 108.800 -0.187 0.000 2.582 330 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 330 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 330 G C -0.448 174.407 174.900 -0.076 0.000 1.311 330 G CA -0.590 44.427 45.100 -0.139 0.000 0.915 330 G HN 0.501 nan 8.290 nan 0.000 0.528 331 T N 0.349 114.885 114.554 -0.030 0.000 2.851 331 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 331 T C 0.296 174.980 174.700 -0.027 0.000 0.977 331 T CA 0.131 62.228 62.100 -0.005 0.000 1.126 331 T CB 1.349 70.234 68.868 0.027 0.000 0.916 331 T HN 1.104 nan 8.240 nan 0.000 0.529 332 V N 5.192 125.096 119.914 -0.016 0.000 2.407 332 V HA 0.322 4.441 4.120 -0.000 0.000 0.291 332 V C 0.062 176.174 176.094 0.030 0.000 1.018 332 V CA -0.706 61.592 62.300 -0.004 0.000 0.842 332 V CB 1.427 33.241 31.823 -0.015 0.000 0.996 332 V HN 0.909 nan 8.190 nan 0.000 0.426 333 M N 4.675 124.310 119.600 0.058 0.000 2.664 333 M HA 0.359 4.839 4.480 -0.000 0.000 0.332 333 M C 0.972 177.340 176.300 0.113 0.000 1.354 333 M CA 0.099 55.450 55.300 0.086 0.000 1.399 333 M CB 0.437 33.101 32.600 0.106 0.000 1.224 333 M HN 0.818 nan 8.290 nan 0.000 0.479 334 G N 0.739 109.596 108.800 0.094 0.000 2.509 334 G HA2 0.468 4.427 3.960 -0.000 0.000 0.269 334 G HA3 0.468 4.427 3.960 -0.000 0.000 0.269 334 G C 0.918 175.890 174.900 0.121 0.000 1.416 334 G CA 0.026 45.187 45.100 0.101 0.000 1.052 334 G HN 0.678 nan 8.290 nan 0.000 0.542 335 A N -1.425 121.470 122.820 0.124 0.000 1.948 335 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 335 A C 2.570 180.235 177.584 0.135 0.000 1.177 335 A CA 2.107 54.233 52.037 0.147 0.000 0.636 335 A CB -0.793 18.336 19.000 0.215 0.000 0.815 335 A HN 0.510 nan 8.150 nan 0.000 0.449 336 V N 0.488 120.472 119.914 0.118 0.000 2.252 336 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 336 V C 2.472 178.640 176.094 0.124 0.000 1.056 336 V CA 2.208 64.572 62.300 0.107 0.000 1.022 336 V CB -0.555 31.323 31.823 0.092 0.000 0.641 336 V HN 0.566 nan 8.190 nan 0.000 0.445 337 I N -0.855 119.808 120.570 0.156 0.000 2.163 337 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 337 I C 2.489 178.805 176.117 0.332 0.000 1.081 337 I CA 1.971 63.417 61.300 0.242 0.000 1.353 337 I CB -0.846 37.279 38.000 0.208 0.000 1.054 337 I HN 0.324 nan 8.210 nan 0.000 0.407 338 M N 0.108 119.863 119.600 0.258 0.000 2.202 338 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 338 M C 1.950 178.341 176.300 0.151 0.000 1.063 338 M CA 1.597 57.045 55.300 0.246 0.000 1.097 338 M CB -0.513 32.169 32.600 0.136 0.000 1.382 338 M HN 0.212 nan 8.290 nan 0.000 0.413 339 E N -0.028 120.221 120.200 0.081 0.000 2.265 339 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 339 E C 1.946 178.512 176.600 -0.058 0.000 0.996 339 E CA 0.851 57.266 56.400 0.025 0.000 0.832 339 E CB -0.182 29.555 29.700 0.062 0.000 0.756 339 E HN 0.621 nan 8.360 nan 0.000 0.491 340 G N -0.259 108.403 108.800 -0.230 0.000 2.813 340 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 340 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 340 G C 0.098 174.415 174.900 -0.973 0.000 1.150 340 G CA 0.005 44.679 45.100 -0.709 0.000 0.785 340 G HN 0.002 nan 8.290 nan 0.000 0.535 341 F N -2.396 117.592 119.950 0.064 0.000 2.599 341 F HA 0.449 4.976 4.527 -0.000 0.000 0.311 341 F C -0.878 174.988 175.800 0.110 0.000 1.076 341 F CA -1.712 56.348 58.000 0.099 0.000 0.937 341 F CB 1.554 40.661 39.000 0.179 0.000 1.282 341 F HN -0.092 nan 8.300 nan 0.000 0.460 342 Y N 2.303 122.704 120.300 0.169 0.000 2.336 342 Y HA 0.623 5.172 4.550 -0.000 0.000 0.335 342 Y C -0.895 174.916 175.900 -0.149 0.000 1.046 342 Y CA -0.917 57.193 58.100 0.017 0.000 1.198 342 Y CB 0.816 39.294 38.460 0.030 0.000 1.182 342 Y HN 0.303 nan 8.280 nan 0.000 0.502 343 V N 7.267 126.815 119.914 -0.609 0.000 2.444 343 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 343 V C -0.830 174.707 176.094 -0.928 0.000 1.022 343 V CA -1.027 60.779 62.300 -0.824 0.000 0.850 343 V CB 1.448 32.852 31.823 -0.699 0.000 0.992 343 V HN 0.543 nan 8.190 nan 0.000 0.426 344 V N 5.319 124.654 119.914 -0.965 0.000 2.347 344 V HA 0.438 4.557 4.120 -0.000 0.000 0.280 344 V C -0.507 175.106 176.094 -0.801 0.000 1.021 344 V CA -0.322 61.547 62.300 -0.719 0.000 0.847 344 V CB 1.251 32.809 31.823 -0.442 0.000 0.990 344 V HN 0.730 nan 8.190 nan 0.000 0.444 345 F N 2.865 122.301 119.950 -0.856 0.000 2.499 345 F HA 0.280 4.807 4.527 -0.000 0.000 0.353 345 F C 0.833 176.277 175.800 -0.593 0.000 1.196 345 F CA -0.398 57.029 58.000 -0.956 0.000 1.244 345 F CB 0.431 38.301 39.000 -1.883 0.000 1.577 345 F HN 0.434 nan 8.300 nan 0.000 0.614 346 D N 2.759 123.044 120.400 -0.192 0.000 2.517 346 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 346 D C 1.403 177.730 176.300 0.045 0.000 1.158 346 D CA 0.110 54.077 54.000 -0.055 0.000 0.992 346 D CB 0.266 41.049 40.800 -0.028 0.000 1.058 346 D HN 0.427 nan 8.370 nan 0.000 0.516 347 R N 1.591 122.151 120.500 0.101 0.000 2.092 347 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 347 R C 2.138 178.558 176.300 0.199 0.000 1.119 347 R CA 1.339 57.585 56.100 0.244 0.000 0.970 347 R CB -0.029 30.446 30.300 0.293 0.000 0.864 347 R HN 0.360 nan 8.270 nan 0.000 0.440 348 A N 1.099 124.004 122.820 0.142 0.000 1.940 348 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 348 A C 1.803 179.425 177.584 0.064 0.000 1.176 348 A CA 1.397 53.496 52.037 0.104 0.000 0.631 348 A CB -0.213 18.836 19.000 0.083 0.000 0.814 348 A HN 0.214 nan 8.150 nan 0.000 0.446 349 R N -1.396 119.123 120.500 0.032 0.000 2.468 349 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 349 R C -0.443 175.867 176.300 0.016 0.000 0.963 349 R CA -0.096 55.999 56.100 -0.008 0.000 1.083 349 R CB 0.173 30.419 30.300 -0.091 0.000 1.200 349 R HN 0.401 nan 8.270 nan 0.000 0.541 350 K N 1.560 122.007 120.400 0.077 0.000 3.257 350 K HA -0.234 4.086 4.320 -0.000 0.000 0.270 350 K C -0.764 175.903 176.600 0.110 0.000 0.984 350 K CA 1.004 57.358 56.287 0.113 0.000 0.739 350 K CB -1.102 31.443 32.500 0.075 0.000 1.351 350 K HN 0.454 nan 8.250 nan 0.000 0.463 351 R N -0.807 119.754 120.500 0.102 0.000 2.739 351 R HA 0.670 5.009 4.340 -0.000 0.000 0.271 351 R C -0.982 175.372 176.300 0.090 0.000 1.010 351 R CA -1.123 55.047 56.100 0.117 0.000 0.897 351 R CB 1.297 31.640 30.300 0.072 0.000 1.236 351 R HN 0.045 nan 8.270 nan 0.000 0.466 352 I N 1.115 121.739 120.570 0.089 0.000 2.406 352 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 352 I C 0.164 176.189 176.117 -0.152 0.000 0.999 352 I CA -0.860 60.321 61.300 -0.199 0.000 1.124 352 I CB 2.273 40.057 38.000 -0.360 0.000 1.289 352 I HN 0.862 nan 8.210 nan 0.000 0.441 353 G N 5.328 113.850 108.800 -0.464 0.000 2.371 353 G HA2 0.691 4.650 3.960 -0.000 0.000 0.326 353 G HA3 0.691 4.650 3.960 -0.000 0.000 0.326 353 G C -1.264 173.141 174.900 -0.825 0.000 1.127 353 G CA -0.219 44.413 45.100 -0.780 0.000 0.885 353 G HN 0.341 nan 8.290 nan 0.000 0.477 354 F N 0.742 120.400 119.950 -0.486 0.000 2.529 354 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 354 F C 0.423 176.089 175.800 -0.223 0.000 1.118 354 F CA -0.477 57.334 58.000 -0.316 0.000 0.915 354 F CB 2.669 41.510 39.000 -0.265 0.000 1.161 354 F HN 0.708 nan 8.300 nan 0.000 0.445 355 A N 1.830 124.705 122.820 0.092 0.000 2.556 355 A HA 0.775 5.094 4.320 -0.000 0.000 0.294 355 A C -1.331 176.486 177.584 0.388 0.000 1.091 355 A CA -0.854 51.286 52.037 0.172 0.000 0.704 355 A CB 1.198 20.146 19.000 -0.087 0.000 1.300 355 A HN 0.438 nan 8.150 nan 0.000 0.406 356 V N 1.730 121.859 119.914 0.360 0.000 2.540 356 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 356 V C 1.216 177.464 176.094 0.256 0.000 1.024 356 V CA 0.383 62.839 62.300 0.260 0.000 1.105 356 V CB 0.996 32.917 31.823 0.164 0.000 0.938 356 V HN 0.912 nan 8.190 nan 0.000 0.482 357 S N 4.095 119.902 115.700 0.177 0.000 2.549 357 S HA 0.329 4.799 4.470 -0.000 0.000 0.283 357 S C 1.184 175.915 174.600 0.218 0.000 1.320 357 S CA -0.131 58.197 58.200 0.213 0.000 1.058 357 S CB 1.050 64.342 63.200 0.153 0.000 0.882 357 S HN 1.021 nan 8.310 nan 0.000 0.498 358 A N 3.163 126.061 122.820 0.131 0.000 2.252 358 A HA 0.119 4.438 4.320 -0.000 0.000 0.207 358 A C 1.543 179.145 177.584 0.030 0.000 1.194 358 A CA 0.594 52.669 52.037 0.063 0.000 0.809 358 A CB -1.178 17.820 19.000 -0.003 0.000 0.814 358 A HN 1.208 nan 8.150 nan 0.000 0.482 359 c N -1.302 117.331 118.600 0.056 0.000 3.512 359 c HA 0.369 4.939 4.570 -0.000 0.000 0.276 359 c C 0.829 174.918 174.090 -0.001 0.000 1.592 359 c CA -0.091 56.245 56.329 0.010 0.000 1.803 359 c CB -1.594 40.932 42.510 0.025 0.000 2.996 359 c HN 0.678 nan 8.230 nan 0.000 0.590 367 T N -1.112 113.474 114.554 0.054 0.000 2.906 367 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 367 T C 0.203 174.923 174.700 0.034 0.000 1.061 367 T CA -0.786 61.388 62.100 0.123 0.000 1.000 367 T CB 2.054 71.025 68.868 0.172 0.000 1.103 367 T HN 0.610 nan 8.240 nan 0.000 0.486 368 A N 1.085 123.835 122.820 -0.117 0.000 2.520 368 A HA 0.648 4.968 4.320 -0.000 0.000 0.235 368 A C 0.557 178.056 177.584 -0.141 0.000 1.065 368 A CA -0.040 51.798 52.037 -0.332 0.000 0.764 368 A CB -0.732 17.708 19.000 -0.933 0.000 1.002 368 A HN 1.775 nan 8.150 nan 0.000 0.502 369 A N 1.285 124.140 122.820 0.058 0.000 2.549 369 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 369 A C -1.119 176.573 177.584 0.180 0.000 1.061 369 A CA -0.426 51.680 52.037 0.115 0.000 0.690 369 A CB 1.576 20.608 19.000 0.054 0.000 1.287 369 A HN 1.350 nan 8.150 nan 0.000 0.402 370 V N 1.915 121.907 119.914 0.129 0.000 2.443 370 V HA 0.553 4.673 4.120 -0.000 0.000 0.293 370 V C -0.492 175.527 176.094 -0.125 0.000 1.021 370 V CA -0.331 61.978 62.300 0.015 0.000 0.848 370 V CB 1.275 33.161 31.823 0.105 0.000 0.998 370 V HN 0.949 nan 8.190 nan 0.000 0.424 371 E N 2.546 122.579 120.200 -0.278 0.000 2.314 371 E HA 0.831 5.181 4.350 -0.000 0.000 0.272 371 E C -0.089 176.124 176.600 -0.644 0.000 0.884 371 E CA -0.681 55.517 56.400 -0.337 0.000 0.753 371 E CB 2.948 32.629 29.700 -0.033 0.000 1.213 371 E HN 0.879 nan 8.360 nan 0.000 0.432 372 G N 1.708 109.913 108.800 -0.993 0.000 2.488 372 G HA2 0.472 4.431 3.960 -0.000 0.000 0.301 372 G HA3 0.472 4.431 3.960 -0.000 0.000 0.301 372 G C -2.939 171.641 174.900 -0.533 0.000 1.339 372 G CA -0.784 43.648 45.100 -1.113 0.000 0.803 372 G HN 0.365 nan 8.290 nan 0.000 0.482 373 P HA 0.705 nan 4.420 nan 0.000 0.282 373 P C -1.427 175.634 177.300 -0.398 0.000 1.259 373 P CA -0.429 62.575 63.100 -0.160 0.000 0.826 373 P CB 1.256 33.055 31.700 0.164 0.000 1.064 374 F N -0.791 119.189 119.950 0.050 0.000 2.538 374 F HA 0.341 4.868 4.527 -0.000 0.000 0.325 374 F C 0.222 176.064 175.800 0.070 0.000 1.066 374 F CA -1.077 56.965 58.000 0.070 0.000 0.946 374 F CB 1.829 40.906 39.000 0.127 0.000 1.199 374 F HN -0.067 nan 8.300 nan 0.000 0.473 375 V N 1.787 121.845 119.914 0.240 0.000 2.385 375 V HA 0.365 4.485 4.120 -0.000 0.000 0.269 375 V C -0.376 175.780 176.094 0.104 0.000 1.043 375 V CA -0.215 62.169 62.300 0.141 0.000 0.906 375 V CB 0.669 32.549 31.823 0.095 0.000 0.995 375 V HN 0.785 nan 8.190 nan 0.000 0.467 376 T N 6.632 121.236 114.554 0.082 0.000 2.881 376 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 376 T C -0.342 174.377 174.700 0.030 0.000 0.990 376 T CA -0.440 61.677 62.100 0.028 0.000 0.976 376 T CB 1.126 69.999 68.868 0.008 0.000 0.970 376 T HN 0.322 nan 8.240 nan 0.000 0.438 377 L N 2.429 123.660 121.223 0.013 0.000 2.379 377 L HA 0.464 4.803 4.340 -0.000 0.000 0.269 377 L C 0.265 177.142 176.870 0.011 0.000 1.084 377 L CA -0.662 54.188 54.840 0.016 0.000 0.802 377 L CB 0.396 42.462 42.059 0.010 0.000 1.175 377 L HN 0.637 nan 8.230 nan 0.000 0.448 378 D N 1.044 121.454 120.400 0.016 0.000 2.907 378 D HA -0.200 4.440 4.640 -0.000 0.000 0.226 378 D C 1.100 177.413 176.300 0.021 0.000 1.141 378 D CA 0.804 54.812 54.000 0.014 0.000 0.779 378 D CB -0.609 40.194 40.800 0.004 0.000 1.095 378 D HN 0.600 nan 8.370 nan 0.000 0.430 379 M N -0.474 119.144 119.600 0.030 0.000 2.279 379 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 379 M C 1.907 178.235 176.300 0.046 0.000 1.062 379 M CA 1.236 56.560 55.300 0.040 0.000 1.099 379 M CB -0.035 32.595 32.600 0.050 0.000 1.394 379 M HN -0.012 nan 8.290 nan 0.000 0.426 380 E N 0.630 120.854 120.200 0.041 0.000 2.106 380 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 380 E C 1.393 178.015 176.600 0.037 0.000 0.984 380 E CA 1.082 57.507 56.400 0.040 0.000 0.806 380 E CB -0.466 29.252 29.700 0.031 0.000 0.750 380 E HN 0.490 nan 8.360 nan 0.000 0.458 381 D N 0.040 120.457 120.400 0.028 0.000 2.309 381 D HA -0.109 4.530 4.640 -0.000 0.000 0.212 381 D C 1.636 177.960 176.300 0.039 0.000 0.968 381 D CA 0.500 54.514 54.000 0.023 0.000 0.882 381 D CB -0.306 40.499 40.800 0.009 0.000 0.918 381 D HN 0.206 nan 8.370 nan 0.000 0.503 382 c N 0.518 119.150 118.600 0.053 0.000 2.481 382 c HA 0.185 4.755 4.570 -0.000 0.000 0.275 382 c C 1.642 175.801 174.090 0.115 0.000 1.419 382 c CA -0.269 56.105 56.329 0.076 0.000 1.773 382 c CB -1.019 41.544 42.510 0.088 0.000 1.862 382 c HN 0.218 nan 8.230 nan 0.000 0.530 383 G N -0.656 108.210 108.800 0.110 0.000 2.380 383 G HA2 0.373 4.333 3.960 -0.000 0.000 0.262 383 G HA3 0.373 4.333 3.960 -0.000 0.000 0.262 383 G C -0.882 174.119 174.900 0.168 0.000 1.243 383 G CA 0.037 45.221 45.100 0.141 0.000 0.865 383 G HN 0.436 nan 8.290 nan 0.000 0.513 384 Y N 3.286 123.646 120.300 0.101 0.000 2.316 384 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 384 Y C 0.265 176.221 175.900 0.093 0.000 1.083 384 Y CA -0.767 57.399 58.100 0.111 0.000 1.206 384 Y CB 0.683 39.255 38.460 0.187 0.000 1.195 384 Y HN 0.432 nan 8.280 nan 0.000 0.497 385 N N 6.579 124.951 118.700 -0.547 0.000 2.417 385 N HA 0.352 5.091 4.740 -0.000 0.000 0.300 385 N C -0.230 174.925 175.510 -0.592 0.000 1.102 385 N CA -0.485 52.319 53.050 -0.411 0.000 0.886 385 N CB 1.827 40.167 38.487 -0.245 0.000 1.203 385 N HN 0.648 nan 8.380 nan 0.000 0.496 386 I N 0.000 120.409 120.570 -0.268 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 386 I CA 0.000 61.215 61.300 -0.142 0.000 1.566 386 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494