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 2isc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE ETTAEERQNS FQNMMKIALE AAIKLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -3.391 111.225 114.554 0.104 0.000 2.907 2 T HA 0.642 4.995 4.350 0.005 0.000 0.290 2 T C -2.520 172.187 174.700 0.012 0.000 1.066 2 T CA -1.235 60.908 62.100 0.072 0.000 1.012 2 T CB 1.658 70.614 68.868 0.147 0.000 1.184 2 T HN -0.154 nan 8.240 nan 0.000 0.522 3 P HA 0.075 nan 4.420 nan 0.000 0.228 3 P C 0.160 177.184 177.300 -0.461 0.000 1.151 3 P CA 0.985 63.898 63.100 -0.313 0.000 0.770 3 P CB -0.135 31.280 31.700 -0.475 0.000 0.786 4 H N -2.945 116.136 119.070 0.019 0.000 2.785 4 H HA 0.358 4.917 4.556 0.006 0.000 0.268 4 H C -0.116 175.298 175.328 0.145 0.000 1.153 4 H CA -0.324 55.750 56.048 0.043 0.000 1.111 4 H CB 0.092 29.783 29.762 -0.118 0.000 1.633 4 H HN 0.022 nan 8.280 nan 0.000 0.576 5 N N 0.088 118.912 118.700 0.206 0.000 2.839 5 N HA 0.021 4.764 4.740 0.005 0.000 0.258 5 N C -0.213 175.421 175.510 0.207 0.000 1.150 5 N CA -0.015 53.169 53.050 0.223 0.000 0.957 5 N CB 0.875 39.526 38.487 0.274 0.000 1.560 5 N HN 0.113 nan 8.380 nan 0.000 0.588 6 S N 1.169 116.957 115.700 0.146 0.000 2.671 6 S HA 0.344 4.817 4.470 0.005 0.000 0.220 6 S C 0.726 175.411 174.600 0.142 0.000 0.951 6 S CA -0.345 57.924 58.200 0.115 0.000 0.932 6 S CB 0.244 63.478 63.200 0.057 0.000 0.777 6 S HN 0.556 nan 8.310 nan 0.000 0.508 7 A N 1.436 124.393 122.820 0.228 0.000 2.271 7 A HA 0.624 4.947 4.320 0.005 0.000 0.288 7 A C 0.048 177.893 177.584 0.434 0.000 1.094 7 A CA -0.845 51.347 52.037 0.259 0.000 0.828 7 A CB 0.483 19.604 19.000 0.201 0.000 1.091 7 A HN 0.594 nan 8.150 nan 0.000 0.493 8 Q N 0.155 120.152 119.800 0.327 0.000 2.257 8 Q HA 0.528 4.871 4.340 0.005 0.000 0.262 8 Q C -0.693 175.502 176.000 0.324 0.000 0.997 8 Q CA -1.181 54.772 55.803 0.251 0.000 0.873 8 Q CB 1.511 30.322 28.738 0.122 0.000 1.312 8 Q HN 0.477 nan 8.270 nan 0.000 0.450 9 V N 1.415 121.411 119.914 0.136 0.000 2.678 9 V HA 0.042 4.165 4.120 0.005 0.000 0.304 9 V C 1.426 177.631 176.094 0.185 0.000 1.086 9 V CA 1.585 63.965 62.300 0.133 0.000 1.246 9 V CB -0.911 30.917 31.823 0.009 0.000 0.861 9 V HN 1.165 nan 8.190 nan 0.000 0.491 10 G N 3.114 112.058 108.800 0.240 0.000 2.232 10 G HA2 -0.227 3.736 3.960 0.005 0.000 0.226 10 G HA3 -0.227 3.736 3.960 0.005 0.000 0.226 10 G C 0.452 175.446 174.900 0.158 0.000 0.996 10 G CA 0.281 45.485 45.100 0.172 0.000 0.626 10 G HN 0.675 nan 8.290 nan 0.000 0.509 11 D N 0.031 120.546 120.400 0.190 0.000 2.269 11 D HA 0.165 4.808 4.640 0.005 0.000 0.208 11 D C 0.750 176.942 176.300 -0.179 0.000 0.963 11 D CA 0.572 54.575 54.000 0.005 0.000 0.864 11 D CB -0.043 40.733 40.800 -0.039 0.000 0.936 11 D HN 0.430 nan 8.370 nan 0.000 0.505 12 F N 0.350 120.314 119.950 0.023 0.000 2.422 12 F HA 0.509 5.039 4.527 0.005 0.000 0.333 12 F C 0.912 176.737 175.800 0.041 0.000 1.095 12 F CA -1.286 56.707 58.000 -0.011 0.000 1.038 12 F CB 1.062 40.011 39.000 -0.084 0.000 1.156 12 F HN -0.251 nan 8.300 nan 0.000 0.483 13 A N 1.840 124.775 122.820 0.192 0.000 2.429 13 A HA 0.121 4.444 4.320 0.005 0.000 0.242 13 A C 1.370 179.064 177.584 0.183 0.000 1.088 13 A CA -0.032 52.105 52.037 0.167 0.000 0.784 13 A CB 0.048 19.135 19.000 0.145 0.000 1.038 13 A HN 0.961 nan 8.150 nan 0.000 0.501 14 E N -0.334 119.961 120.200 0.158 0.000 2.347 14 E HA -0.030 4.324 4.350 0.005 0.000 0.196 14 E C -0.221 176.453 176.600 0.122 0.000 1.008 14 E CA 1.197 57.673 56.400 0.127 0.000 0.852 14 E CB -0.120 29.627 29.700 0.079 0.000 0.783 14 E HN 0.443 nan 8.360 nan 0.000 0.505 15 T N 1.322 115.961 114.554 0.142 0.000 2.792 15 T HA 0.482 4.836 4.350 0.005 0.000 0.280 15 T C -0.865 173.899 174.700 0.107 0.000 0.990 15 T CA -0.717 61.456 62.100 0.122 0.000 0.960 15 T CB 2.053 71.006 68.868 0.141 0.000 0.939 15 T HN -0.038 nan 8.240 nan 0.000 0.439 16 V N 4.573 124.529 119.914 0.069 0.000 2.531 16 V HA 0.457 4.580 4.120 0.005 0.000 0.301 16 V C -0.299 175.813 176.094 0.030 0.000 1.034 16 V CA -0.993 61.343 62.300 0.059 0.000 0.865 16 V CB 1.602 33.435 31.823 0.017 0.000 0.995 16 V HN 0.760 nan 8.190 nan 0.000 0.424 17 L N 5.413 126.654 121.223 0.030 0.000 2.312 17 L HA 0.653 4.997 4.340 0.005 0.000 0.281 17 L C -0.161 176.717 176.870 0.013 0.000 1.070 17 L CA -0.080 54.765 54.840 0.008 0.000 0.805 17 L CB 1.125 43.170 42.059 -0.023 0.000 1.174 17 L HN 0.508 nan 8.230 nan 0.000 0.434 18 M N 3.211 122.827 119.600 0.026 0.000 2.572 18 M HA 0.624 5.107 4.480 0.005 0.000 0.299 18 M C -0.993 175.318 176.300 0.018 0.000 1.205 18 M CA -0.565 54.762 55.300 0.045 0.000 0.876 18 M CB 2.556 35.252 32.600 0.160 0.000 1.728 18 M HN 0.756 nan 8.290 nan 0.000 0.458 19 C N -1.371 117.793 119.300 -0.227 0.000 3.241 19 C HA 0.787 5.250 4.460 0.005 0.000 0.312 19 C C 1.280 175.697 174.990 -0.955 0.000 1.350 19 C CA -0.541 58.225 59.018 -0.420 0.000 1.415 19 C CB 0.690 28.307 27.740 -0.204 0.000 1.770 19 C HN 1.068 nan 8.230 nan 0.000 0.466 20 G N -0.202 108.141 108.800 -0.763 0.000 2.459 20 G HA2 -0.060 3.903 3.960 0.005 0.000 0.217 20 G HA3 -0.060 3.903 3.960 0.005 0.000 0.217 20 G C 0.328 175.052 174.900 -0.294 0.000 1.183 20 G CA 1.497 46.293 45.100 -0.507 0.000 0.776 20 G HN 0.916 nan 8.290 nan 0.000 0.552 21 D N 0.846 121.136 120.400 -0.184 0.000 2.339 21 D HA 0.190 4.834 4.640 0.005 0.000 0.256 21 D C -0.997 175.246 176.300 -0.096 0.000 1.214 21 D CA -2.333 51.609 54.000 -0.096 0.000 0.877 21 D CB 1.827 42.611 40.800 -0.026 0.000 1.111 21 D HN 0.067 nan 8.370 nan 0.000 0.478 22 P HA -0.084 nan 4.420 nan 0.000 0.223 22 P C 1.645 178.942 177.300 -0.006 0.000 1.151 22 P CA 0.579 63.645 63.100 -0.056 0.000 0.787 22 P CB 0.357 32.029 31.700 -0.047 0.000 0.788 23 L N -0.848 120.374 121.223 -0.002 0.000 2.275 23 L HA -0.022 4.322 4.340 0.005 0.000 0.215 23 L C 2.971 179.852 176.870 0.017 0.000 1.119 23 L CA 0.891 55.738 54.840 0.012 0.000 0.790 23 L CB -0.707 41.357 42.059 0.008 0.000 0.919 23 L HN -0.050 nan 8.230 nan 0.000 0.443 24 R N 0.583 121.095 120.500 0.020 0.000 2.073 24 R HA -0.094 4.249 4.340 0.005 0.000 0.229 24 R C 2.387 178.701 176.300 0.023 0.000 1.120 24 R CA 1.216 57.343 56.100 0.046 0.000 0.967 24 R CB -0.103 30.230 30.300 0.054 0.000 0.862 24 R HN 0.314 nan 8.270 nan 0.000 0.436 25 A N 1.293 124.115 122.820 0.003 0.000 1.933 25 A HA -0.213 4.110 4.320 0.005 0.000 0.218 25 A C 2.052 179.640 177.584 0.007 0.000 1.175 25 A CA 1.623 53.673 52.037 0.021 0.000 0.628 25 A CB -0.390 18.634 19.000 0.039 0.000 0.814 25 A HN 0.324 nan 8.150 nan 0.000 0.444 26 K N -0.834 119.578 120.400 0.020 0.000 2.032 26 K HA -0.149 4.174 4.320 0.005 0.000 0.209 26 K C 1.896 178.394 176.600 -0.171 0.000 1.048 26 K CA 1.596 57.836 56.287 -0.078 0.000 0.927 26 K CB -0.326 32.190 32.500 0.027 0.000 0.712 26 K HN 0.310 nan 8.250 nan 0.000 0.441 27 L N 1.416 122.594 121.223 -0.075 0.000 1.989 27 L HA -0.149 4.194 4.340 0.005 0.000 0.211 27 L C 2.075 178.900 176.870 -0.075 0.000 1.071 27 L CA 1.576 56.374 54.840 -0.071 0.000 0.749 27 L CB -0.331 41.725 42.059 -0.004 0.000 0.890 27 L HN 0.272 nan 8.230 nan 0.000 0.431 28 I N -0.799 119.780 120.570 0.016 0.000 2.151 28 I HA -0.377 3.797 4.170 0.005 0.000 0.243 28 I C 2.544 178.664 176.117 0.005 0.000 1.080 28 I CA 1.418 62.798 61.300 0.135 0.000 1.339 28 I CB -0.607 37.454 38.000 0.101 0.000 1.039 28 I HN 0.366 nan 8.210 nan 0.000 0.409 29 A N 0.193 122.907 122.820 -0.177 0.000 1.873 29 A HA -0.216 4.107 4.320 0.005 0.000 0.215 29 A C 2.202 179.603 177.584 -0.305 0.000 1.186 29 A CA 1.656 53.496 52.037 -0.329 0.000 0.616 29 A CB -0.611 17.870 19.000 -0.865 0.000 0.823 29 A HN 0.428 nan 8.150 nan 0.000 0.442 30 E N -1.061 118.945 120.200 -0.325 0.000 2.268 30 E HA -0.083 4.270 4.350 0.005 0.000 0.195 30 E C 1.726 178.196 176.600 -0.217 0.000 0.995 30 E CA 1.422 57.679 56.400 -0.238 0.000 0.836 30 E CB -0.019 29.561 29.700 -0.200 0.000 0.763 30 E HN 0.655 nan 8.360 nan 0.000 0.491 31 T N -1.005 113.375 114.554 -0.290 0.000 3.053 31 T HA 0.018 4.371 4.350 0.005 0.000 0.236 31 T C 1.213 175.637 174.700 -0.460 0.000 0.996 31 T CA 0.538 62.347 62.100 -0.485 0.000 1.185 31 T CB -0.151 68.209 68.868 -0.846 0.000 0.892 31 T HN 0.181 nan 8.240 nan 0.000 0.432 32 Y N 0.700 120.990 120.300 -0.016 0.000 2.503 32 Y HA 0.437 4.990 4.550 0.005 0.000 0.277 32 Y C 0.851 176.828 175.900 0.128 0.000 1.102 32 Y CA -0.331 57.801 58.100 0.053 0.000 1.261 32 Y CB 0.129 38.573 38.460 -0.026 0.000 1.096 32 Y HN 0.011 nan 8.280 nan 0.000 0.546 33 L N 2.656 123.980 121.223 0.168 0.000 2.371 33 L HA 0.179 4.522 4.340 0.005 0.000 0.272 33 L C 0.244 177.162 176.870 0.080 0.000 1.124 33 L CA -0.631 54.297 54.840 0.146 0.000 0.816 33 L CB 0.689 42.789 42.059 0.069 0.000 1.129 33 L HN 0.220 nan 8.230 nan 0.000 0.448 34 E N 2.177 122.423 120.200 0.077 0.000 2.266 34 E HA 0.146 4.499 4.350 0.005 0.000 0.277 34 E C -0.506 176.105 176.600 0.019 0.000 1.018 34 E CA -0.659 55.757 56.400 0.027 0.000 0.840 34 E CB 0.874 30.577 29.700 0.006 0.000 1.082 34 E HN 0.652 nan 8.360 nan 0.000 0.395 35 N N 0.750 119.454 118.700 0.007 0.000 2.727 35 N HA -0.144 4.599 4.740 0.005 0.000 0.249 35 N C -2.391 173.130 175.510 0.018 0.000 1.048 35 N CA 0.484 53.539 53.050 0.008 0.000 0.714 35 N CB -1.180 37.311 38.487 0.006 0.000 0.959 35 N HN 0.539 nan 8.380 nan 0.000 0.544 36 P HA 0.137 nan 4.420 nan 0.000 0.271 36 P C -0.605 176.754 177.300 0.097 0.000 1.218 36 P CA 0.439 63.569 63.100 0.051 0.000 0.780 36 P CB 0.942 32.638 31.700 -0.007 0.000 0.901 37 K N 1.689 122.166 120.400 0.128 0.000 2.471 37 K HA 0.349 4.672 4.320 0.005 0.000 0.252 37 K C -0.691 175.927 176.600 0.031 0.000 0.938 37 K CA -1.088 55.246 56.287 0.077 0.000 0.796 37 K CB 1.749 34.245 32.500 -0.006 0.000 1.161 37 K HN 0.273 nan 8.250 nan 0.000 0.425 38 L N 4.879 126.060 121.223 -0.071 0.000 2.530 38 L HA 0.012 4.355 4.340 0.005 0.000 0.273 38 L C 0.620 177.298 176.870 -0.319 0.000 1.141 38 L CA 0.490 55.061 54.840 -0.449 0.000 0.905 38 L CB 0.729 42.555 42.059 -0.388 0.000 1.202 38 L HN 0.651 nan 8.230 nan 0.000 0.473 39 V N 1.358 121.038 119.914 -0.391 0.000 3.621 39 V HA 0.448 4.571 4.120 0.005 0.000 0.263 39 V C 0.356 176.310 176.094 -0.234 0.000 1.272 39 V CA 0.352 62.458 62.300 -0.324 0.000 1.080 39 V CB -0.230 31.286 31.823 -0.512 0.000 0.816 39 V HN 0.855 nan 8.190 nan 0.000 0.451 40 N N 0.857 119.418 118.700 -0.231 0.000 2.537 40 N HA 0.318 5.061 4.740 0.005 0.000 0.281 40 N C -1.039 174.404 175.510 -0.112 0.000 1.097 40 N CA -0.176 52.820 53.050 -0.089 0.000 0.964 40 N CB 1.446 39.968 38.487 0.057 0.000 1.588 40 N HN 0.190 nan 8.380 nan 0.000 0.511 41 N N 2.824 121.483 118.700 -0.069 0.000 2.377 41 N HA 0.125 4.868 4.740 0.005 0.000 0.259 41 N C -0.899 174.610 175.510 -0.002 0.000 1.332 41 N CA -0.146 52.870 53.050 -0.057 0.000 0.877 41 N CB 0.897 39.331 38.487 -0.088 0.000 1.299 41 N HN 0.190 nan 8.380 nan 0.000 0.501 42 V N 1.855 121.790 119.914 0.035 0.000 2.617 42 V HA -0.020 4.103 4.120 0.005 0.000 0.304 42 V C 1.060 177.205 176.094 0.085 0.000 1.040 42 V CA 0.577 62.914 62.300 0.062 0.000 1.149 42 V CB 0.350 32.228 31.823 0.091 0.000 0.914 42 V HN 0.524 nan 8.190 nan 0.000 0.487 43 R N 2.929 123.471 120.500 0.069 0.000 3.758 43 R HA -0.216 4.127 4.340 0.005 0.000 0.299 43 R C 1.194 177.525 176.300 0.053 0.000 1.182 43 R CA 0.677 56.822 56.100 0.075 0.000 0.809 43 R CB -1.905 28.473 30.300 0.131 0.000 1.249 43 R HN 1.549 nan 8.270 nan 0.000 0.497 44 G N -0.038 108.778 108.800 0.027 0.000 2.198 44 G HA2 -0.341 3.622 3.960 0.005 0.000 0.260 44 G HA3 -0.341 3.622 3.960 0.005 0.000 0.260 44 G C 0.643 175.539 174.900 -0.007 0.000 1.025 44 G CA 0.289 45.394 45.100 0.008 0.000 0.769 44 G HN 0.392 nan 8.290 nan 0.000 0.507 45 I N -0.347 120.215 120.570 -0.015 0.000 2.676 45 I HA 0.051 4.224 4.170 0.005 0.000 0.259 45 I C 1.349 177.418 176.117 -0.078 0.000 1.194 45 I CA 1.388 62.644 61.300 -0.074 0.000 1.473 45 I CB -0.080 37.854 38.000 -0.110 0.000 1.096 45 I HN 0.445 nan 8.210 nan 0.000 0.443 46 Q N 0.742 120.503 119.800 -0.064 0.000 2.451 46 Q HA -0.125 4.218 4.340 0.005 0.000 0.334 46 Q C 0.158 176.125 176.000 -0.055 0.000 1.462 46 Q CA 0.891 56.664 55.803 -0.050 0.000 0.876 46 Q CB -2.417 26.398 28.738 0.128 0.000 1.125 46 Q HN 0.558 nan 8.270 nan 0.000 0.358 47 G N 0.978 109.667 108.800 -0.185 0.000 2.320 47 G HA2 0.523 4.486 3.960 0.005 0.000 0.300 47 G HA3 0.523 4.486 3.960 0.005 0.000 0.300 47 G C -0.790 173.896 174.900 -0.356 0.000 1.126 47 G CA -0.205 44.836 45.100 -0.098 0.000 0.896 47 G HN 0.196 nan 8.290 nan 0.000 0.436 48 Y N 0.295 120.530 120.300 -0.108 0.000 2.536 48 Y HA 0.625 5.178 4.550 0.005 0.000 0.347 48 Y C 0.505 176.293 175.900 -0.186 0.000 1.000 48 Y CA -0.662 57.351 58.100 -0.144 0.000 1.051 48 Y CB 2.983 41.400 38.460 -0.072 0.000 1.259 48 Y HN 0.460 nan 8.280 nan 0.000 0.468 49 T N 1.224 115.764 114.554 -0.023 0.000 2.881 49 T HA 0.729 5.082 4.350 0.005 0.000 0.290 49 T C -0.093 174.617 174.700 0.016 0.000 1.000 49 T CA -0.663 61.407 62.100 -0.050 0.000 0.978 49 T CB 1.647 70.412 68.868 -0.172 0.000 0.997 49 T HN 0.968 nan 8.240 nan 0.000 0.443 50 G N 1.392 110.213 108.800 0.036 0.000 2.896 50 G HA2 0.779 4.743 3.960 0.005 0.000 0.247 50 G HA3 0.779 4.743 3.960 0.005 0.000 0.247 50 G C -0.831 174.099 174.900 0.050 0.000 1.187 50 G CA -0.399 44.725 45.100 0.039 0.000 0.837 50 G HN 0.894 nan 8.290 nan 0.000 0.559 51 T N -2.766 111.821 114.554 0.055 0.000 2.907 51 T HA 0.657 5.010 4.350 0.005 0.000 0.292 51 T C -1.621 173.152 174.700 0.120 0.000 1.043 51 T CA -0.593 61.544 62.100 0.060 0.000 1.003 51 T CB 2.211 71.086 68.868 0.012 0.000 1.084 51 T HN 0.723 nan 8.240 nan 0.000 0.483 52 Y N 1.248 121.535 120.300 -0.021 0.000 2.350 52 Y HA 0.450 5.003 4.550 0.006 0.000 0.338 52 Y C 0.551 176.432 175.900 -0.032 0.000 0.961 52 Y CA -0.736 57.356 58.100 -0.013 0.000 1.100 52 Y CB 1.179 39.635 38.460 -0.007 0.000 1.179 52 Y HN 0.967 nan 8.280 nan 0.000 0.454 53 K N 4.725 124.744 120.400 -0.636 0.000 3.012 53 K HA -0.268 4.055 4.320 0.005 0.000 0.259 53 K C 0.879 177.349 176.600 -0.216 0.000 0.989 53 K CA 1.104 57.122 56.287 -0.448 0.000 0.728 53 K CB -1.550 30.640 32.500 -0.517 0.000 1.260 53 K HN 1.276 nan 8.250 nan 0.000 0.480 54 G N -0.657 108.057 108.800 -0.144 0.000 2.176 54 G HA2 -0.305 3.658 3.960 0.005 0.000 0.253 54 G HA3 -0.305 3.658 3.960 0.005 0.000 0.253 54 G C -0.162 174.686 174.900 -0.087 0.000 0.979 54 G CA 0.543 45.589 45.100 -0.090 0.000 0.641 54 G HN 0.190 nan 8.290 nan 0.000 0.530 55 K N 0.971 121.307 120.400 -0.106 0.000 2.159 55 K HA 0.485 4.808 4.320 0.005 0.000 0.266 55 K C -2.832 173.722 176.600 -0.077 0.000 0.975 55 K CA -2.141 54.034 56.287 -0.187 0.000 0.865 55 K CB 1.937 34.256 32.500 -0.302 0.000 1.087 55 K HN 0.009 nan 8.250 nan 0.000 0.446 56 P HA 0.191 nan 4.420 nan 0.000 0.271 56 P C -0.610 176.749 177.300 0.098 0.000 1.233 56 P CA -0.132 63.006 63.100 0.064 0.000 0.764 56 P CB 0.350 32.130 31.700 0.133 0.000 0.825 57 I N 2.552 123.178 120.570 0.092 0.000 2.828 57 I HA 0.446 4.620 4.170 0.005 0.000 0.302 57 I C -0.397 175.774 176.117 0.089 0.000 1.101 57 I CA -0.253 61.106 61.300 0.099 0.000 1.031 57 I CB 2.236 40.289 38.000 0.089 0.000 1.231 57 I HN 0.143 nan 8.210 nan 0.000 0.427 58 S N 3.242 119.004 115.700 0.104 0.000 2.568 58 S HA 0.834 5.307 4.470 0.005 0.000 0.293 58 S C -1.472 173.200 174.600 0.120 0.000 1.089 58 S CA -0.605 57.665 58.200 0.117 0.000 0.945 58 S CB 2.269 65.599 63.200 0.216 0.000 1.077 58 S HN 0.496 nan 8.310 nan 0.000 0.485 59 V N 3.285 123.279 119.914 0.133 0.000 2.888 59 V HA 0.846 4.969 4.120 0.005 0.000 0.309 59 V C -1.421 174.760 176.094 0.145 0.000 1.114 59 V CA -0.519 61.848 62.300 0.110 0.000 0.940 59 V CB 1.935 33.800 31.823 0.069 0.000 1.021 59 V HN 0.978 nan 8.190 nan 0.000 0.426 60 M N 4.242 123.885 119.600 0.072 0.000 2.471 60 M HA 0.696 5.179 4.480 0.005 0.000 0.284 60 M C -0.028 176.210 176.300 -0.103 0.000 1.203 60 M CA -0.065 55.245 55.300 0.017 0.000 0.915 60 M CB 2.105 34.723 32.600 0.031 0.000 1.734 60 M HN 0.910 nan 8.290 nan 0.000 0.485 61 G N 0.403 109.099 108.800 -0.173 0.000 2.667 61 G HA2 0.336 4.300 3.960 0.005 0.000 0.250 61 G HA3 0.336 4.300 3.960 0.005 0.000 0.250 61 G C -0.314 174.337 174.900 -0.414 0.000 1.212 61 G CA 0.178 45.101 45.100 -0.295 0.000 0.874 61 G HN 1.037 nan 8.290 nan 0.000 0.561 62 H N -2.108 116.780 119.070 -0.304 0.000 3.182 62 H HA 0.450 5.008 4.556 0.004 0.000 0.254 62 H C 0.890 176.154 175.328 -0.107 0.000 1.197 62 H CA -0.122 55.726 56.048 -0.333 0.000 1.061 62 H CB -0.411 29.258 29.762 -0.154 0.000 1.722 62 H HN 1.382 nan 8.280 nan 0.000 0.662 63 G N 1.030 109.825 108.800 -0.009 0.000 2.888 63 G HA2 -0.257 3.706 3.960 0.005 0.000 0.441 63 G HA3 -0.257 3.706 3.960 0.005 0.000 0.441 63 G C -0.325 174.670 174.900 0.159 0.000 1.461 63 G CA -0.182 44.971 45.100 0.088 0.000 0.897 63 G HN 0.413 nan 8.290 nan 0.000 0.547 64 M N 1.158 120.806 119.600 0.081 0.000 2.233 64 M HA 0.559 5.042 4.480 0.005 0.000 0.355 64 M C 0.761 177.091 176.300 0.050 0.000 1.191 64 M CA 0.790 56.128 55.300 0.064 0.000 1.101 64 M CB 1.178 33.775 32.600 -0.006 0.000 1.592 64 M HN 2.442 nan 8.290 nan 0.000 0.461 65 G N 1.488 110.307 108.800 0.030 0.000 2.617 65 G HA2 -0.103 3.860 3.960 0.005 0.000 0.686 65 G HA3 -0.103 3.860 3.960 0.005 0.000 0.686 65 G C -0.289 174.583 174.900 -0.048 0.000 1.214 65 G CA -1.040 44.053 45.100 -0.011 0.000 0.796 65 G HN 0.672 nan 8.290 nan 0.000 0.654 66 L N 1.644 122.818 121.223 -0.082 0.000 2.012 66 L HA 0.032 4.375 4.340 0.005 0.000 0.210 66 L C 0.461 177.276 176.870 -0.092 0.000 1.073 66 L CA 2.983 57.754 54.840 -0.114 0.000 0.748 66 L CB -0.845 41.137 42.059 -0.129 0.000 0.891 66 L HN 0.550 nan 8.230 nan 0.000 0.431 67 P HA -0.196 nan 4.420 nan 0.000 0.216 67 P C 1.966 179.220 177.300 -0.076 0.000 1.153 67 P CA 1.746 64.806 63.100 -0.067 0.000 0.858 67 P CB 0.024 31.696 31.700 -0.047 0.000 0.789 68 S N -1.083 114.597 115.700 -0.033 0.000 2.338 68 S HA -0.137 4.336 4.470 0.005 0.000 0.218 68 S C 1.902 176.541 174.600 0.064 0.000 1.032 68 S CA 0.932 59.144 58.200 0.021 0.000 0.999 68 S CB -1.075 62.197 63.200 0.120 0.000 0.905 68 S HN -0.009 nan 8.310 nan 0.000 0.439 69 I N 0.919 121.502 120.570 0.023 0.000 2.335 69 I HA -0.207 3.966 4.170 0.005 0.000 0.251 69 I C 2.171 178.249 176.117 -0.066 0.000 1.129 69 I CA 1.259 62.527 61.300 -0.053 0.000 1.402 69 I CB -0.264 37.525 38.000 -0.353 0.000 1.069 69 I HN 0.431 nan 8.210 nan 0.000 0.424 70 C N 0.541 119.784 119.300 -0.095 0.000 2.425 70 C HA -0.143 4.320 4.460 0.005 0.000 0.277 70 C C 2.558 177.476 174.990 -0.120 0.000 1.280 70 C CA 0.788 59.750 59.018 -0.092 0.000 1.744 70 C CB -0.905 26.781 27.740 -0.091 0.000 1.989 70 C HN 0.525 nan 8.230 nan 0.000 0.491 71 I N -0.551 119.888 120.570 -0.218 0.000 2.099 71 I HA -0.250 3.923 4.170 0.005 0.000 0.239 71 I C 2.298 178.190 176.117 -0.375 0.000 1.066 71 I CA 1.983 63.044 61.300 -0.398 0.000 1.324 71 I CB -0.434 37.108 38.000 -0.763 0.000 1.037 71 I HN 0.318 nan 8.210 nan 0.000 0.401 72 Y N 0.345 120.534 120.300 -0.185 0.000 2.184 72 Y HA -0.138 4.415 4.550 0.005 0.000 0.290 72 Y C 2.577 178.352 175.900 -0.208 0.000 1.129 72 Y CA 1.146 59.140 58.100 -0.176 0.000 1.144 72 Y CB -0.994 37.384 38.460 -0.136 0.000 0.995 72 Y HN 0.106 nan 8.280 nan 0.000 0.513 73 A N 0.270 123.066 122.820 -0.040 0.000 1.873 73 A HA -0.324 3.999 4.320 0.005 0.000 0.218 73 A C 2.151 179.653 177.584 -0.136 0.000 1.193 73 A CA 2.217 54.162 52.037 -0.154 0.000 0.629 73 A CB -0.944 18.035 19.000 -0.035 0.000 0.826 73 A HN 0.533 nan 8.150 nan 0.000 0.447 74 E N -0.201 119.977 120.200 -0.037 0.000 2.058 74 E HA -0.233 4.120 4.350 0.005 0.000 0.194 74 E C 1.942 178.450 176.600 -0.155 0.000 0.997 74 E CA 1.583 57.959 56.400 -0.040 0.000 0.801 74 E CB -0.226 29.493 29.700 0.032 0.000 0.746 74 E HN 0.719 nan 8.360 nan 0.000 0.450 75 E N 0.259 120.398 120.200 -0.102 0.000 2.070 75 E HA -0.226 4.127 4.350 0.005 0.000 0.197 75 E C 2.290 178.879 176.600 -0.019 0.000 1.004 75 E CA 1.421 57.796 56.400 -0.042 0.000 0.805 75 E CB -0.165 29.552 29.700 0.027 0.000 0.744 75 E HN 0.363 nan 8.360 nan 0.000 0.451 76 L N -0.201 120.943 121.223 -0.132 0.000 2.017 76 L HA -0.214 4.129 4.340 0.005 0.000 0.208 76 L C 2.447 179.192 176.870 -0.208 0.000 1.073 76 L CA 1.180 55.885 54.840 -0.224 0.000 0.745 76 L CB -0.495 41.267 42.059 -0.495 0.000 0.894 76 L HN 0.177 nan 8.230 nan 0.000 0.432 77 Y N -0.681 119.466 120.300 -0.254 0.000 2.242 77 Y HA -0.211 4.342 4.550 0.004 0.000 0.291 77 Y C 2.996 178.622 175.900 -0.457 0.000 1.137 77 Y CA 1.356 59.236 58.100 -0.365 0.000 1.181 77 Y CB -0.689 37.435 38.460 -0.559 0.000 0.989 77 Y HN 0.133 nan 8.280 nan 0.000 0.527 78 S N -0.964 114.481 115.700 -0.425 0.000 2.311 78 S HA -0.129 4.345 4.470 0.005 0.000 0.209 78 S C 2.108 176.644 174.600 -0.107 0.000 1.029 78 S CA 1.889 59.919 58.200 -0.284 0.000 0.968 78 S CB -0.668 62.403 63.200 -0.214 0.000 0.946 78 S HN 0.431 nan 8.310 nan 0.000 0.450 79 T N 0.209 114.666 114.554 -0.162 0.000 2.896 79 T HA 0.064 4.417 4.350 0.005 0.000 0.263 79 T C 1.164 175.637 174.700 -0.379 0.000 1.050 79 T CA 1.191 63.104 62.100 -0.312 0.000 1.140 79 T CB -0.378 68.179 68.868 -0.518 0.000 0.877 79 T HN 0.537 nan 8.240 nan 0.000 0.457 80 Y N 0.842 121.108 120.300 -0.057 0.000 2.457 80 Y HA 0.246 4.799 4.550 0.005 0.000 0.263 80 Y C 0.631 176.540 175.900 0.014 0.000 1.164 80 Y CA -0.420 57.669 58.100 -0.018 0.000 1.274 80 Y CB 0.274 38.675 38.460 -0.098 0.000 1.097 80 Y HN -0.115 nan 8.280 nan 0.000 0.523 81 K N -0.718 119.739 120.400 0.096 0.000 3.129 81 K HA -0.154 4.169 4.320 0.005 0.000 0.273 81 K C -0.491 176.183 176.600 0.123 0.000 1.123 81 K CA 0.317 56.664 56.287 0.099 0.000 0.800 81 K CB -2.506 30.046 32.500 0.087 0.000 1.238 81 K HN 0.122 nan 8.250 nan 0.000 0.492 82 V N 1.540 121.524 119.914 0.116 0.000 2.715 82 V HA 0.028 4.151 4.120 0.005 0.000 0.299 82 V C 1.624 177.848 176.094 0.216 0.000 1.054 82 V CA 0.203 62.568 62.300 0.108 0.000 1.077 82 V CB 1.231 33.019 31.823 -0.057 0.000 0.972 82 V HN 0.142 nan 8.190 nan 0.000 0.484 83 K N 1.705 122.214 120.400 0.181 0.000 2.348 83 K HA 0.228 4.551 4.320 0.005 0.000 0.194 83 K C 0.285 177.027 176.600 0.237 0.000 1.052 83 K CA 0.422 56.824 56.287 0.191 0.000 1.004 83 K CB 0.730 33.292 32.500 0.102 0.000 0.873 83 K HN 0.737 nan 8.250 nan 0.000 0.523 84 T N 1.189 115.876 114.554 0.221 0.000 3.237 84 T HA 0.513 4.867 4.350 0.005 0.000 0.319 84 T C -0.558 174.228 174.700 0.144 0.000 1.037 84 T CA -0.509 61.710 62.100 0.199 0.000 1.048 84 T CB 1.698 70.640 68.868 0.124 0.000 1.081 84 T HN -0.115 nan 8.240 nan 0.000 0.455 85 I N 3.845 124.517 120.570 0.171 0.000 2.418 85 I HA 0.510 4.683 4.170 0.005 0.000 0.287 85 I C -0.560 175.625 176.117 0.113 0.000 1.008 85 I CA -0.925 60.419 61.300 0.073 0.000 1.104 85 I CB 1.631 39.612 38.000 -0.031 0.000 1.264 85 I HN 0.489 nan 8.210 nan 0.000 0.438 86 I N 5.997 126.610 120.570 0.073 0.000 2.354 86 I HA 0.411 4.584 4.170 0.005 0.000 0.292 86 I C 0.157 176.308 176.117 0.057 0.000 0.989 86 I CA -0.696 60.648 61.300 0.073 0.000 1.188 86 I CB 1.613 39.633 38.000 0.033 0.000 1.342 86 I HN 0.573 nan 8.210 nan 0.000 0.457 87 R N 6.653 127.200 120.500 0.078 0.000 2.221 87 R HA 0.505 4.848 4.340 0.005 0.000 0.327 87 R C -1.034 175.285 176.300 0.031 0.000 1.033 87 R CA -0.464 55.682 56.100 0.077 0.000 0.887 87 R CB 1.205 31.551 30.300 0.077 0.000 1.057 87 R HN 0.567 nan 8.270 nan 0.000 0.455 88 V N 2.349 122.260 119.914 -0.006 0.000 2.293 88 V HA 0.809 4.932 4.120 0.005 0.000 0.275 88 V C 0.049 176.070 176.094 -0.122 0.000 1.021 88 V CA -0.151 62.098 62.300 -0.085 0.000 0.815 88 V CB 0.783 32.539 31.823 -0.113 0.000 1.025 88 V HN 0.883 nan 8.190 nan 0.000 0.448 89 G N 3.628 112.344 108.800 -0.141 0.000 3.086 89 G HA2 0.846 4.809 3.960 0.005 0.000 0.282 89 G HA3 0.846 4.809 3.960 0.005 0.000 0.282 89 G C -0.360 174.405 174.900 -0.225 0.000 1.343 89 G CA -0.055 44.961 45.100 -0.139 0.000 0.895 89 G HN 1.019 nan 8.290 nan 0.000 0.557 90 T N -3.355 111.119 114.554 -0.133 0.000 2.905 90 T HA 0.712 5.066 4.350 0.005 0.000 0.283 90 T C -0.105 174.605 174.700 0.018 0.000 1.031 90 T CA -0.228 61.815 62.100 -0.096 0.000 1.002 90 T CB 1.097 69.947 68.868 -0.029 0.000 1.200 90 T HN 1.938 nan 8.240 nan 0.000 0.560 91 C N -1.512 117.818 119.300 0.050 0.000 3.303 91 C HA 0.878 5.341 4.460 0.005 0.000 0.340 91 C C 0.149 175.178 174.990 0.064 0.000 1.274 91 C CA -0.761 58.318 59.018 0.103 0.000 1.234 91 C CB 0.773 28.623 27.740 0.183 0.000 1.532 91 C HN 1.378 nan 8.230 nan 0.000 0.483 92 G N 1.018 109.844 108.800 0.043 0.000 2.335 92 G HA2 0.726 4.689 3.960 0.005 0.000 0.314 92 G HA3 0.726 4.689 3.960 0.005 0.000 0.314 92 G C 0.211 175.033 174.900 -0.130 0.000 1.129 92 G CA 0.275 45.346 45.100 -0.049 0.000 0.912 92 G HN 1.759 nan 8.290 nan 0.000 0.443 93 A N 2.441 125.100 122.820 -0.269 0.000 2.511 93 A HA 0.450 4.773 4.320 0.005 0.000 0.242 93 A C 0.861 178.040 177.584 -0.675 0.000 1.069 93 A CA -0.060 51.700 52.037 -0.462 0.000 0.763 93 A CB 0.394 19.030 19.000 -0.606 0.000 1.001 93 A HN 0.633 nan 8.150 nan 0.000 0.498 94 I N 0.687 121.050 120.570 -0.345 0.000 2.900 94 I HA 0.034 4.207 4.170 0.005 0.000 0.251 94 I C 1.033 177.113 176.117 -0.062 0.000 1.102 94 I CA 0.333 61.513 61.300 -0.201 0.000 1.457 94 I CB -0.079 37.899 38.000 -0.036 0.000 1.285 94 I HN 0.706 nan 8.210 nan 0.000 0.459 95 D N 1.210 121.617 120.400 0.012 0.000 2.458 95 D HA -0.017 4.626 4.640 0.005 0.000 0.243 95 D C 1.117 177.518 176.300 0.168 0.000 1.146 95 D CA 0.158 54.218 54.000 0.099 0.000 0.877 95 D CB 1.240 42.110 40.800 0.116 0.000 1.176 95 D HN 0.094 nan 8.370 nan 0.000 0.461 96 M N 2.253 121.943 119.600 0.150 0.000 2.260 96 M HA -0.165 4.318 4.480 0.005 0.000 0.261 96 M C 1.379 177.661 176.300 -0.030 0.000 1.066 96 M CA 1.265 56.629 55.300 0.108 0.000 1.082 96 M CB 0.027 32.683 32.600 0.092 0.000 1.388 96 M HN 0.341 nan 8.290 nan 0.000 0.419 97 D N 0.058 120.445 120.400 -0.022 0.000 2.346 97 D HA 0.179 4.822 4.640 0.005 0.000 0.206 97 D C 0.338 176.512 176.300 -0.210 0.000 1.001 97 D CA 0.458 54.421 54.000 -0.063 0.000 0.871 97 D CB 0.411 41.250 40.800 0.064 0.000 0.943 97 D HN 0.301 nan 8.370 nan 0.000 0.518 98 I N 1.951 122.421 120.570 -0.166 0.000 2.416 98 I HA 0.032 4.205 4.170 0.005 0.000 0.288 98 I C 0.309 176.305 176.117 -0.202 0.000 1.051 98 I CA 0.121 61.357 61.300 -0.106 0.000 1.375 98 I CB 0.709 38.702 38.000 -0.012 0.000 1.407 98 I HN -0.092 nan 8.210 nan 0.000 0.516 99 H N 3.605 122.770 119.070 0.158 0.000 2.731 99 H HA 0.323 4.794 4.556 -0.141 0.000 0.368 99 H C -0.214 175.187 175.328 0.121 0.000 1.168 99 H CA -0.807 55.345 56.048 0.174 0.000 1.181 99 H CB 1.669 31.507 29.762 0.126 0.000 1.743 99 H HN 0.403 nan 8.280 nan 0.000 0.547 100 T N 1.768 116.472 114.554 0.250 0.000 2.939 100 T HA -0.048 4.305 4.350 0.005 0.000 0.312 100 T C 0.747 175.530 174.700 0.138 0.000 1.064 100 T CA 0.770 62.962 62.100 0.153 0.000 1.136 100 T CB 0.207 69.149 68.868 0.122 0.000 1.035 100 T HN 0.703 nan 8.240 nan 0.000 0.538 101 R N -0.643 119.929 120.500 0.119 0.000 3.749 101 R HA -0.140 4.203 4.340 0.005 0.000 0.476 101 R C -0.446 175.906 176.300 0.088 0.000 0.814 101 R CA 1.291 57.459 56.100 0.113 0.000 1.494 101 R CB -1.962 28.399 30.300 0.101 0.000 2.164 101 R HN 0.515 nan 8.270 nan 0.000 0.473 102 D N 1.157 121.609 120.400 0.087 0.000 2.382 102 D HA 0.339 4.982 4.640 0.005 0.000 0.240 102 D C 0.277 176.585 176.300 0.014 0.000 1.146 102 D CA 0.175 54.211 54.000 0.060 0.000 0.897 102 D CB 0.536 41.383 40.800 0.078 0.000 1.197 102 D HN 0.139 nan 8.370 nan 0.000 0.432 103 I N 1.177 121.741 120.570 -0.011 0.000 2.377 103 I HA 0.237 4.410 4.170 0.005 0.000 0.293 103 I C -0.552 175.510 176.117 -0.092 0.000 0.987 103 I CA -0.708 60.554 61.300 -0.062 0.000 1.185 103 I CB 1.613 39.577 38.000 -0.061 0.000 1.341 103 I HN -0.085 nan 8.210 nan 0.000 0.455 104 V N 7.547 127.356 119.914 -0.175 0.000 2.540 104 V HA 0.474 4.598 4.120 0.005 0.000 0.302 104 V C -0.201 175.649 176.094 -0.407 0.000 1.035 104 V CA -0.566 61.583 62.300 -0.251 0.000 0.873 104 V CB 2.073 33.736 31.823 -0.266 0.000 0.992 104 V HN 0.456 nan 8.190 nan 0.000 0.428 105 I N 4.630 125.028 120.570 -0.287 0.000 2.378 105 I HA 0.454 4.627 4.170 0.005 0.000 0.291 105 I C -0.901 175.145 176.117 -0.119 0.000 0.992 105 I CA -0.245 60.915 61.300 -0.233 0.000 1.154 105 I CB 1.379 39.320 38.000 -0.098 0.000 1.315 105 I HN 0.383 nan 8.210 nan 0.000 0.448 106 F N 3.687 123.690 119.950 0.089 0.000 2.404 106 F HA 0.217 4.743 4.527 -0.001 0.000 0.345 106 F C 1.702 177.552 175.800 0.084 0.000 1.110 106 F CA -1.023 57.054 58.000 0.129 0.000 1.130 106 F CB 1.166 40.305 39.000 0.232 0.000 1.129 106 F HN 0.520 nan 8.300 nan 0.000 0.500 107 T N -1.997 112.718 114.554 0.269 0.000 3.014 107 T HA 0.185 4.538 4.350 0.005 0.000 0.263 107 T C 0.491 175.212 174.700 0.035 0.000 1.078 107 T CA 0.797 62.957 62.100 0.099 0.000 1.135 107 T CB -0.195 68.716 68.868 0.073 0.000 0.895 107 T HN 0.572 nan 8.240 nan 0.000 0.480 108 S N -0.500 115.305 115.700 0.176 0.000 2.643 108 S HA 0.699 5.172 4.470 0.005 0.000 0.266 108 S C -1.865 172.903 174.600 0.280 0.000 1.130 108 S CA -0.802 57.529 58.200 0.217 0.000 0.817 108 S CB 1.211 64.471 63.200 0.101 0.000 1.107 108 S HN 1.031 nan 8.310 nan 0.000 0.471 109 A N 0.216 123.200 122.820 0.274 0.000 2.408 109 A HA 0.883 5.207 4.320 0.005 0.000 0.295 109 A C 0.246 177.871 177.584 0.068 0.000 1.040 109 A CA -0.263 51.810 52.037 0.060 0.000 0.707 109 A CB 0.990 19.903 19.000 -0.145 0.000 1.235 109 A HN 1.735 nan 8.150 nan 0.000 0.418 110 G N -0.014 108.877 108.800 0.152 0.000 2.621 110 G HA2 0.598 4.562 3.960 0.005 0.000 0.271 110 G HA3 0.598 4.562 3.960 0.005 0.000 0.271 110 G C -0.053 174.604 174.900 -0.405 0.000 1.236 110 G CA 0.390 45.541 45.100 0.085 0.000 0.958 110 G HN 1.262 nan 8.290 nan 0.000 0.512 111 T N -2.355 111.917 114.554 -0.470 0.000 2.827 111 T HA 0.284 4.638 4.350 0.005 0.000 0.328 111 T C 0.227 174.711 174.700 -0.359 0.000 1.598 111 T CA -0.153 61.477 62.100 -0.783 0.000 1.043 111 T CB 0.874 69.478 68.868 -0.440 0.000 1.447 111 T HN 0.752 nan 8.240 nan 0.000 0.491 112 N N 0.777 119.294 118.700 -0.304 0.000 2.184 112 N HA 0.212 4.955 4.740 0.005 0.000 0.206 112 N C 0.625 176.104 175.510 -0.051 0.000 1.151 112 N CA -0.593 52.452 53.050 -0.009 0.000 0.878 112 N CB 0.660 39.251 38.487 0.174 0.000 1.014 112 N HN 0.370 nan 8.380 nan 0.000 0.512 113 S N 0.839 116.467 115.700 -0.120 0.000 2.589 113 S HA 0.056 4.529 4.470 0.005 0.000 0.265 113 S C 0.854 175.421 174.600 -0.054 0.000 1.342 113 S CA -0.227 57.921 58.200 -0.086 0.000 1.005 113 S CB 1.373 64.502 63.200 -0.119 0.000 0.909 113 S HN 0.316 nan 8.310 nan 0.000 0.555 114 K N 1.775 122.152 120.400 -0.039 0.000 2.358 114 K HA 0.325 4.648 4.320 0.005 0.000 0.197 114 K C 1.569 178.153 176.600 -0.027 0.000 1.025 114 K CA 0.010 56.284 56.287 -0.022 0.000 1.104 114 K CB -0.086 32.406 32.500 -0.014 0.000 0.855 114 K HN 0.693 nan 8.250 nan 0.000 0.531 115 I N 1.385 121.925 120.570 -0.048 0.000 2.163 115 I HA -0.353 3.820 4.170 0.005 0.000 0.243 115 I C 1.322 177.406 176.117 -0.055 0.000 1.085 115 I CA 1.646 62.912 61.300 -0.057 0.000 1.347 115 I CB -0.188 37.762 38.000 -0.082 0.000 1.044 115 I HN 0.293 nan 8.210 nan 0.000 0.408 116 N N 0.011 118.674 118.700 -0.062 0.000 2.270 116 N HA -0.082 4.661 4.740 0.005 0.000 0.181 116 N C 1.882 177.438 175.510 0.076 0.000 1.016 116 N CA 0.440 53.455 53.050 -0.059 0.000 0.870 116 N CB -0.011 38.416 38.487 -0.100 0.000 0.979 116 N HN 0.262 nan 8.380 nan 0.000 0.431 117 R N 0.960 121.502 120.500 0.069 0.000 2.073 117 R HA -0.025 4.318 4.340 0.005 0.000 0.234 117 R C 2.083 178.412 176.300 0.048 0.000 1.134 117 R CA 1.031 57.181 56.100 0.083 0.000 0.952 117 R CB -0.387 29.938 30.300 0.043 0.000 0.850 117 R HN 0.243 nan 8.270 nan 0.000 0.433 118 I N 0.553 121.134 120.570 0.018 0.000 2.264 118 I HA -0.306 3.867 4.170 0.005 0.000 0.248 118 I C 2.333 178.465 176.117 0.025 0.000 1.111 118 I CA 1.416 62.718 61.300 0.004 0.000 1.382 118 I CB -0.226 37.769 38.000 -0.010 0.000 1.060 118 I HN 0.156 nan 8.210 nan 0.000 0.418 119 R N -0.507 120.021 120.500 0.048 0.000 2.236 119 R HA -0.013 4.330 4.340 0.005 0.000 0.208 119 R C 0.844 177.276 176.300 0.220 0.000 1.036 119 R CA 0.818 56.961 56.100 0.071 0.000 1.001 119 R CB 0.148 30.439 30.300 -0.015 0.000 0.896 119 R HN 0.289 nan 8.270 nan 0.000 0.464 120 F N 0.423 120.381 119.950 0.013 0.000 2.677 120 F HA 0.270 4.800 4.527 0.005 0.000 0.388 120 F C -0.169 175.621 175.800 -0.016 0.000 1.400 120 F CA -0.453 57.590 58.000 0.071 0.000 1.162 120 F CB 0.398 39.522 39.000 0.207 0.000 1.135 120 F HN -0.133 nan 8.300 nan 0.000 0.516 121 M N 1.550 121.053 119.600 -0.163 0.000 2.302 121 M HA -0.325 4.158 4.480 0.005 0.000 0.200 121 M C 0.332 176.257 176.300 -0.625 0.000 0.366 121 M CA 1.485 56.569 55.300 -0.360 0.000 0.440 121 M CB -1.545 30.813 32.600 -0.404 0.000 1.475 121 M HN 0.547 nan 8.290 nan 0.000 0.905 122 D N -1.274 118.930 120.400 -0.328 0.000 3.076 122 D HA -0.168 4.475 4.640 0.005 0.000 0.218 122 D C -0.032 176.146 176.300 -0.204 0.000 1.156 122 D CA 1.690 55.542 54.000 -0.245 0.000 0.921 122 D CB -0.093 40.572 40.800 -0.225 0.000 1.113 122 D HN 0.728 nan 8.370 nan 0.000 0.418 123 H N -0.309 118.762 119.070 0.001 0.000 2.889 123 H HA 0.512 5.071 4.556 0.005 0.000 0.279 123 H C -0.073 175.400 175.328 0.243 0.000 1.553 123 H CA -0.362 55.710 56.048 0.040 0.000 1.593 123 H CB 0.247 29.907 29.762 -0.170 0.000 1.718 123 H HN -0.067 nan 8.280 nan 0.000 0.901 124 D N 0.576 121.229 120.400 0.423 0.000 2.443 124 D HA 0.102 4.745 4.640 0.005 0.000 0.221 124 D C -0.647 175.869 176.300 0.359 0.000 1.097 124 D CA -0.111 54.081 54.000 0.321 0.000 0.865 124 D CB -0.256 40.651 40.800 0.178 0.000 1.034 124 D HN 0.277 nan 8.370 nan 0.000 0.511 125 Y N 3.782 124.188 120.300 0.177 0.000 2.336 125 Y HA 0.311 4.863 4.550 0.004 0.000 0.335 125 Y C -1.782 174.086 175.900 -0.053 0.000 1.046 125 Y CA -1.979 56.052 58.100 -0.115 0.000 1.198 125 Y CB 1.037 39.338 38.460 -0.265 0.000 1.182 125 Y HN 0.236 nan 8.280 nan 0.000 0.502 126 P HA 0.223 nan 4.420 nan 0.000 0.274 126 P C -1.100 176.343 177.300 0.239 0.000 1.504 126 P CA -0.271 62.868 63.100 0.066 0.000 1.011 126 P CB 0.553 32.215 31.700 -0.062 0.000 1.366 127 A N 3.753 126.785 122.820 0.352 0.000 2.513 127 A HA 0.306 4.629 4.320 0.005 0.000 0.274 127 A C 0.369 178.188 177.584 0.391 0.000 1.115 127 A CA 0.571 52.848 52.037 0.399 0.000 0.792 127 A CB -0.705 18.455 19.000 0.267 0.000 1.053 127 A HN 0.472 nan 8.150 nan 0.000 0.515 128 T N 2.423 117.091 114.554 0.191 0.000 2.824 128 T HA 0.594 4.947 4.350 0.005 0.000 0.282 128 T C 0.399 174.653 174.700 -0.743 0.000 0.993 128 T CA 0.222 62.224 62.100 -0.163 0.000 0.967 128 T CB 1.602 70.420 68.868 -0.084 0.000 0.960 128 T HN 1.046 nan 8.240 nan 0.000 0.441 129 A N 2.704 124.850 122.820 -1.123 0.000 2.445 129 A HA 0.492 4.815 4.320 0.005 0.000 0.242 129 A C 0.642 177.979 177.584 -0.413 0.000 1.075 129 A CA -0.442 50.914 52.037 -1.134 0.000 0.777 129 A CB -0.014 18.585 19.000 -0.668 0.000 1.013 129 A HN 0.773 nan 8.150 nan 0.000 0.493 130 S N 1.686 117.233 115.700 -0.254 0.000 2.498 130 S HA 0.110 4.583 4.470 0.005 0.000 0.281 130 S C 0.771 175.361 174.600 -0.017 0.000 1.265 130 S CA -0.196 57.962 58.200 -0.071 0.000 1.071 130 S CB -0.063 63.123 63.200 -0.024 0.000 0.894 130 S HN 0.695 nan 8.310 nan 0.000 0.491 131 F N 3.707 123.602 119.950 -0.091 0.000 2.085 131 F HA -0.285 4.245 4.527 0.004 0.000 0.299 131 F C 1.647 177.423 175.800 -0.041 0.000 1.096 131 F CA 2.041 60.002 58.000 -0.064 0.000 1.227 131 F CB -0.290 38.678 39.000 -0.053 0.000 0.983 131 F HN 0.545 nan 8.300 nan 0.000 0.482 132 D N -0.001 120.289 120.400 -0.184 0.000 2.149 132 D HA -0.160 4.484 4.640 0.005 0.000 0.198 132 D C 2.507 178.677 176.300 -0.217 0.000 0.990 132 D CA 1.762 55.617 54.000 -0.242 0.000 0.839 132 D CB -0.479 40.290 40.800 -0.053 0.000 0.948 132 D HN 0.314 nan 8.370 nan 0.000 0.460 133 V N 0.534 120.366 119.914 -0.136 0.000 2.407 133 V HA -0.159 3.964 4.120 0.005 0.000 0.245 133 V C 2.686 178.709 176.094 -0.118 0.000 1.041 133 V CA 0.732 62.980 62.300 -0.087 0.000 1.040 133 V CB -0.351 31.457 31.823 -0.024 0.000 0.671 133 V HN 0.030 nan 8.190 nan 0.000 0.455 134 V N -0.752 119.072 119.914 -0.150 0.000 2.282 134 V HA -0.345 3.778 4.120 0.005 0.000 0.249 134 V C 2.586 178.567 176.094 -0.189 0.000 1.057 134 V CA 2.373 64.589 62.300 -0.140 0.000 1.032 134 V CB -0.919 30.837 31.823 -0.111 0.000 0.645 134 V HN 0.627 nan 8.190 nan 0.000 0.447 135 C N 0.114 119.213 119.300 -0.335 0.000 2.388 135 C HA -0.197 4.266 4.460 0.005 0.000 0.277 135 C C 3.152 178.035 174.990 -0.178 0.000 1.210 135 C CA 1.139 59.969 59.018 -0.313 0.000 1.743 135 C CB -1.429 26.024 27.740 -0.478 0.000 2.047 135 C HN 0.660 nan 8.230 nan 0.000 0.458 136 A N -0.076 122.649 122.820 -0.159 0.000 1.917 136 A HA -0.205 4.118 4.320 0.005 0.000 0.219 136 A C 2.099 179.638 177.584 -0.075 0.000 1.182 136 A CA 1.965 53.946 52.037 -0.093 0.000 0.633 136 A CB -0.720 18.239 19.000 -0.068 0.000 0.819 136 A HN 0.655 nan 8.150 nan 0.000 0.448 137 L N -0.884 120.290 121.223 -0.081 0.000 2.056 137 L HA -0.145 4.198 4.340 0.005 0.000 0.207 137 L C 2.552 179.382 176.870 -0.066 0.000 1.078 137 L CA 1.040 55.839 54.840 -0.070 0.000 0.749 137 L CB -0.454 41.563 42.059 -0.069 0.000 0.901 137 L HN 0.259 nan 8.230 nan 0.000 0.433 138 V N -0.315 119.556 119.914 -0.072 0.000 2.343 138 V HA -0.288 3.835 4.120 0.005 0.000 0.247 138 V C 2.088 178.154 176.094 -0.047 0.000 1.051 138 V CA 1.860 64.126 62.300 -0.057 0.000 1.036 138 V CB -0.485 31.304 31.823 -0.057 0.000 0.654 138 V HN 0.421 nan 8.190 nan 0.000 0.451 139 D N 0.518 120.886 120.400 -0.053 0.000 2.097 139 D HA -0.119 4.524 4.640 0.005 0.000 0.195 139 D C 2.234 178.517 176.300 -0.029 0.000 0.989 139 D CA 1.703 55.679 54.000 -0.039 0.000 0.827 139 D CB -0.440 40.334 40.800 -0.043 0.000 0.966 139 D HN 0.414 nan 8.370 nan 0.000 0.456 140 A N 0.780 123.580 122.820 -0.033 0.000 1.978 140 A HA -0.065 4.258 4.320 0.005 0.000 0.220 140 A C 2.256 179.824 177.584 -0.028 0.000 1.170 140 A CA 2.190 54.211 52.037 -0.027 0.000 0.636 140 A CB -0.620 18.360 19.000 -0.033 0.000 0.810 140 A HN 0.242 nan 8.150 nan 0.000 0.448 141 A N -0.254 122.545 122.820 -0.035 0.000 1.897 141 A HA -0.075 4.248 4.320 0.005 0.000 0.215 141 A C 2.056 179.628 177.584 -0.020 0.000 1.181 141 A CA 2.141 54.159 52.037 -0.031 0.000 0.620 141 A CB -0.373 18.605 19.000 -0.037 0.000 0.821 141 A HN 0.464 nan 8.150 nan 0.000 0.443 142 K N 0.207 120.596 120.400 -0.018 0.000 1.985 142 K HA -0.188 4.135 4.320 0.005 0.000 0.210 142 K C 1.914 178.509 176.600 -0.007 0.000 1.047 142 K CA 1.993 58.274 56.287 -0.011 0.000 0.932 142 K CB -0.380 32.113 32.500 -0.012 0.000 0.716 142 K HN 0.359 nan 8.250 nan 0.000 0.439 143 E N 0.044 120.239 120.200 -0.008 0.000 2.147 143 E HA -0.171 4.182 4.350 0.005 0.000 0.199 143 E C 1.420 178.020 176.600 -0.000 0.000 1.005 143 E CA 1.619 58.017 56.400 -0.003 0.000 0.810 143 E CB -0.118 29.580 29.700 -0.002 0.000 0.736 143 E HN 0.385 nan 8.360 nan 0.000 0.460 144 L N -0.248 120.973 121.223 -0.003 0.000 2.628 144 L HA 0.159 4.502 4.340 0.005 0.000 0.229 144 L C 0.110 176.980 176.870 0.001 0.000 1.137 144 L CA -0.032 54.809 54.840 0.000 0.000 0.909 144 L CB -0.009 42.047 42.059 -0.005 0.000 1.137 144 L HN 0.152 nan 8.230 nan 0.000 0.470 145 N N 0.475 119.175 118.700 -0.000 0.000 2.725 145 N HA -0.215 4.528 4.740 0.005 0.000 0.249 145 N C -0.617 174.894 175.510 0.002 0.000 1.103 145 N CA 0.694 53.746 53.050 0.002 0.000 0.707 145 N CB -1.027 37.463 38.487 0.005 0.000 1.043 145 N HN 0.266 nan 8.380 nan 0.000 0.553 146 I N 0.798 121.366 120.570 -0.003 0.000 2.336 146 I HA 0.336 4.509 4.170 0.005 0.000 0.292 146 I C -1.815 174.300 176.117 -0.004 0.000 0.991 146 I CA -1.948 59.350 61.300 -0.003 0.000 1.227 146 I CB 1.321 39.315 38.000 -0.010 0.000 1.366 146 I HN -0.098 nan 8.210 nan 0.000 0.466 147 P HA 0.228 nan 4.420 nan 0.000 0.271 147 P C -0.980 176.318 177.300 -0.003 0.000 1.226 147 P CA -0.104 62.998 63.100 0.005 0.000 0.765 147 P CB 1.056 32.766 31.700 0.017 0.000 0.835 148 A N 3.446 126.260 122.820 -0.010 0.000 2.422 148 A HA 0.587 4.910 4.320 0.005 0.000 0.302 148 A C -0.617 176.956 177.584 -0.018 0.000 1.041 148 A CA -0.760 51.261 52.037 -0.025 0.000 0.708 148 A CB 1.453 20.428 19.000 -0.041 0.000 1.257 148 A HN 0.409 nan 8.150 nan 0.000 0.414 149 K N 0.854 121.241 120.400 -0.022 0.000 2.182 149 K HA 0.652 4.975 4.320 0.005 0.000 0.262 149 K C -1.036 175.562 176.600 -0.005 0.000 0.957 149 K CA -0.435 55.850 56.287 -0.002 0.000 0.842 149 K CB 2.029 34.539 32.500 0.017 0.000 1.099 149 K HN 0.452 nan 8.250 nan 0.000 0.438 150 V N 2.149 122.075 119.914 0.020 0.000 2.513 150 V HA 0.842 4.965 4.120 0.005 0.000 0.299 150 V C 0.437 176.577 176.094 0.076 0.000 1.035 150 V CA -0.340 61.983 62.300 0.038 0.000 0.889 150 V CB 1.170 33.007 31.823 0.024 0.000 0.988 150 V HN 1.048 nan 8.190 nan 0.000 0.440 151 G N 3.985 112.864 108.800 0.131 0.000 2.351 151 G HA2 0.200 4.163 3.960 0.005 0.000 0.279 151 G HA3 0.200 4.163 3.960 0.005 0.000 0.279 151 G C -1.424 173.610 174.900 0.224 0.000 1.297 151 G CA -1.032 44.149 45.100 0.136 0.000 0.886 151 G HN 0.548 nan 8.290 nan 0.000 0.493 152 K N -0.028 120.433 120.400 0.101 0.000 2.249 152 K HA 0.545 4.868 4.320 0.005 0.000 0.280 152 K C 0.554 177.217 176.600 0.104 0.000 1.033 152 K CA 0.489 56.788 56.287 0.019 0.000 0.946 152 K CB 1.365 33.638 32.500 -0.380 0.000 1.005 152 K HN 0.765 nan 8.250 nan 0.000 0.469 153 G N 1.493 110.169 108.800 -0.206 0.000 2.471 153 G HA2 0.561 4.524 3.960 0.005 0.000 0.332 153 G HA3 0.561 4.524 3.960 0.005 0.000 0.332 153 G C -1.713 173.192 174.900 0.008 0.000 1.176 153 G CA -0.500 44.207 45.100 -0.655 0.000 0.949 153 G HN 0.478 nan 8.290 nan 0.000 0.488 154 F N 0.709 120.524 119.950 -0.226 0.000 2.518 154 F HA 0.591 5.123 4.527 0.008 0.000 0.323 154 F C -0.023 175.643 175.800 -0.223 0.000 1.129 154 F CA -0.728 57.124 58.000 -0.246 0.000 0.920 154 F CB 2.288 41.015 39.000 -0.455 0.000 1.160 154 F HN 0.306 nan 8.300 nan 0.000 0.440 155 S N 4.193 119.473 115.700 -0.701 0.000 2.420 155 S HA 0.293 4.766 4.470 0.005 0.000 0.313 155 S C -0.128 174.073 174.600 -0.665 0.000 1.079 155 S CA -0.384 57.510 58.200 -0.510 0.000 1.104 155 S CB 1.052 64.002 63.200 -0.417 0.000 0.969 155 S HN 0.713 nan 8.310 nan 0.000 0.471 156 T N 1.717 116.101 114.554 -0.283 0.000 2.907 156 T HA 0.227 4.580 4.350 0.005 0.000 0.284 156 T C 0.543 175.206 174.700 -0.061 0.000 1.004 156 T CA -0.579 61.457 62.100 -0.106 0.000 1.063 156 T CB 0.856 69.828 68.868 0.173 0.000 0.992 156 T HN 0.404 nan 8.240 nan 0.000 0.483 157 D N 1.770 122.151 120.400 -0.033 0.000 2.333 157 D HA 0.152 4.795 4.640 0.005 0.000 0.208 157 D C -0.258 176.069 176.300 0.046 0.000 0.984 157 D CA 0.499 54.495 54.000 -0.008 0.000 0.873 157 D CB 0.199 40.992 40.800 -0.013 0.000 0.935 157 D HN 0.156 nan 8.370 nan 0.000 0.521 158 L N 1.095 122.362 121.223 0.073 0.000 2.353 158 L HA 0.203 4.546 4.340 0.005 0.000 0.270 158 L C 0.541 177.471 176.870 0.101 0.000 1.003 158 L CA -0.651 54.250 54.840 0.102 0.000 0.862 158 L CB 0.750 42.864 42.059 0.092 0.000 1.221 158 L HN -0.132 nan 8.230 nan 0.000 0.430 159 F N 3.740 123.650 119.950 -0.068 0.000 2.065 159 F HA -0.177 4.356 4.527 0.010 0.000 0.298 159 F C 0.539 176.174 175.800 -0.274 0.000 1.112 159 F CA 1.518 59.384 58.000 -0.223 0.000 1.212 159 F CB 0.002 38.769 39.000 -0.389 0.000 0.975 159 F HN 0.362 nan 8.300 nan 0.000 0.476 160 Y N 1.263 121.644 120.300 0.136 0.000 2.676 160 Y HA 0.194 4.746 4.550 0.004 0.000 0.338 160 Y C 0.123 176.029 175.900 0.010 0.000 1.057 160 Y CA -0.984 57.130 58.100 0.025 0.000 1.314 160 Y CB -0.382 38.146 38.460 0.112 0.000 1.164 160 Y HN -0.078 nan 8.280 nan 0.000 0.509 161 N N 5.447 124.185 118.700 0.063 0.000 2.406 161 N HA 0.128 4.871 4.740 0.005 0.000 0.251 161 N C -1.678 173.856 175.510 0.040 0.000 1.069 161 N CA -1.868 51.205 53.050 0.037 0.000 0.947 161 N CB 1.325 39.799 38.487 -0.022 0.000 1.111 161 N HN 0.309 nan 8.380 nan 0.000 0.497 162 P HA -0.056 nan 4.420 nan 0.000 0.230 162 P C -0.367 176.941 177.300 0.014 0.000 1.158 162 P CA 0.777 63.897 63.100 0.034 0.000 0.769 162 P CB 0.407 32.130 31.700 0.037 0.000 0.807 163 Q N 0.423 120.225 119.800 0.003 0.000 2.472 163 Q HA 0.111 4.454 4.340 0.005 0.000 0.227 163 Q C 1.085 177.066 176.000 -0.032 0.000 1.156 163 Q CA -0.033 55.761 55.803 -0.015 0.000 0.924 163 Q CB 0.347 29.072 28.738 -0.022 0.000 1.354 163 Q HN 0.220 nan 8.270 nan 0.000 0.525 164 T N -1.306 113.235 114.554 -0.021 0.000 3.023 164 T HA -0.106 4.247 4.350 0.005 0.000 0.266 164 T C 0.977 175.655 174.700 -0.036 0.000 1.093 164 T CA 0.805 62.890 62.100 -0.025 0.000 1.129 164 T CB 0.121 68.984 68.868 -0.009 0.000 0.899 164 T HN 0.452 nan 8.240 nan 0.000 0.491 165 E N 1.162 121.341 120.200 -0.035 0.000 2.347 165 E HA 0.168 4.521 4.350 0.005 0.000 0.196 165 E C 1.798 178.359 176.600 -0.064 0.000 1.008 165 E CA 0.121 56.499 56.400 -0.037 0.000 0.852 165 E CB -0.431 29.256 29.700 -0.023 0.000 0.783 165 E HN 0.355 nan 8.360 nan 0.000 0.505 166 L N 0.870 122.033 121.223 -0.099 0.000 2.093 166 L HA 0.002 4.345 4.340 0.005 0.000 0.208 166 L C 2.149 178.888 176.870 -0.219 0.000 1.085 166 L CA 1.650 56.385 54.840 -0.175 0.000 0.755 166 L CB -0.757 41.162 42.059 -0.233 0.000 0.904 166 L HN 0.130 nan 8.230 nan 0.000 0.435 167 A N -0.786 121.926 122.820 -0.180 0.000 1.884 167 A HA -0.347 3.976 4.320 0.005 0.000 0.219 167 A C 2.298 179.814 177.584 -0.112 0.000 1.197 167 A CA 2.171 54.111 52.037 -0.163 0.000 0.637 167 A CB -0.906 18.029 19.000 -0.108 0.000 0.827 167 A HN 0.552 nan 8.150 nan 0.000 0.450 168 Q N -0.526 119.231 119.800 -0.071 0.000 2.124 168 Q HA -0.050 4.293 4.340 0.005 0.000 0.202 168 Q C 1.913 177.892 176.000 -0.034 0.000 0.977 168 Q CA 1.379 57.157 55.803 -0.042 0.000 0.850 168 Q CB -0.440 28.282 28.738 -0.027 0.000 0.901 168 Q HN 0.657 nan 8.270 nan 0.000 0.429 169 L N -0.710 120.494 121.223 -0.032 0.000 2.093 169 L HA -0.154 4.189 4.340 0.005 0.000 0.208 169 L C 2.088 179.033 176.870 0.125 0.000 1.085 169 L CA 1.266 56.136 54.840 0.050 0.000 0.755 169 L CB -0.198 41.878 42.059 0.028 0.000 0.904 169 L HN 0.416 nan 8.230 nan 0.000 0.435 170 M N -0.860 118.714 119.600 -0.044 0.000 2.175 170 M HA -0.233 4.250 4.480 0.005 0.000 0.264 170 M C 1.854 178.262 176.300 0.181 0.000 1.063 170 M CA 1.759 57.054 55.300 -0.008 0.000 1.119 170 M CB -0.524 31.836 32.600 -0.400 0.000 1.377 170 M HN 0.271 nan 8.290 nan 0.000 0.415 171 N N 0.913 119.629 118.700 0.027 0.000 2.142 171 N HA -0.151 4.592 4.740 0.005 0.000 0.186 171 N C 1.550 176.940 175.510 -0.200 0.000 1.023 171 N CA 1.259 54.283 53.050 -0.044 0.000 0.852 171 N CB -0.085 38.379 38.487 -0.038 0.000 0.998 171 N HN 0.159 nan 8.380 nan 0.000 0.424 172 K N -0.984 119.327 120.400 -0.149 0.000 2.113 172 K HA -0.151 4.172 4.320 0.005 0.000 0.208 172 K C 0.568 176.899 176.600 -0.448 0.000 1.047 172 K CA 1.241 57.350 56.287 -0.297 0.000 0.928 172 K CB -0.207 32.138 32.500 -0.258 0.000 0.716 172 K HN 0.244 nan 8.250 nan 0.000 0.446 173 F N 0.080 119.983 119.950 -0.077 0.000 2.693 173 F HA 0.128 4.657 4.527 0.004 0.000 0.303 173 F C -0.049 175.768 175.800 0.028 0.000 1.097 173 F CA 0.078 58.098 58.000 0.033 0.000 1.330 173 F CB 0.207 39.305 39.000 0.163 0.000 1.067 173 F HN 0.131 nan 8.300 nan 0.000 0.565 174 H N -1.439 117.732 119.070 0.169 0.000 2.826 174 H HA -0.204 4.353 4.556 0.001 0.000 0.306 174 H C -0.081 175.275 175.328 0.048 0.000 1.235 174 H CA 0.149 56.250 56.048 0.088 0.000 1.150 174 H CB -2.277 27.504 29.762 0.031 0.000 1.409 174 H HN 0.158 nan 8.280 nan 0.000 0.420 175 F N 0.202 120.226 119.950 0.124 0.000 2.484 175 F HA -0.021 4.505 4.527 -0.002 0.000 0.360 175 F C 1.675 177.530 175.800 0.092 0.000 1.101 175 F CA -0.398 57.661 58.000 0.097 0.000 1.251 175 F CB 0.592 39.615 39.000 0.039 0.000 1.132 175 F HN -0.022 nan 8.300 nan 0.000 0.570 176 L N 2.831 124.229 121.223 0.292 0.000 2.034 176 L HA 0.222 4.565 4.340 0.005 0.000 0.203 176 L C 0.938 177.934 176.870 0.211 0.000 1.074 176 L CA 1.205 56.190 54.840 0.242 0.000 0.748 176 L CB -0.926 41.306 42.059 0.288 0.000 0.905 176 L HN 0.676 nan 8.230 nan 0.000 0.439 177 A N -2.138 120.866 122.820 0.306 0.000 2.602 177 A HA 0.678 5.001 4.320 0.005 0.000 0.290 177 A C -1.593 176.099 177.584 0.179 0.000 1.114 177 A CA -0.478 51.692 52.037 0.222 0.000 0.683 177 A CB 1.255 20.432 19.000 0.295 0.000 1.281 177 A HN -0.228 nan 8.150 nan 0.000 0.416 178 V N 1.627 121.610 119.914 0.115 0.000 2.417 178 V HA 0.614 4.737 4.120 0.005 0.000 0.291 178 V C -0.091 176.072 176.094 0.115 0.000 1.024 178 V CA -0.126 62.234 62.300 0.100 0.000 0.861 178 V CB 1.210 33.070 31.823 0.061 0.000 0.985 178 V HN 1.165 nan 8.190 nan 0.000 0.436 179 E N 4.386 124.634 120.200 0.079 0.000 2.489 179 E HA 0.635 4.988 4.350 0.005 0.000 0.201 179 E C -0.405 176.198 176.600 0.006 0.000 0.752 179 E CA -0.785 55.665 56.400 0.083 0.000 0.948 179 E CB 1.244 31.027 29.700 0.137 0.000 1.871 179 E HN 0.330 nan 8.360 nan 0.000 0.383 180 M N -0.626 118.967 119.600 -0.011 0.000 2.540 180 M HA 0.352 4.835 4.480 0.005 0.000 0.404 180 M C -0.389 175.844 176.300 -0.111 0.000 1.133 180 M CA 0.205 55.472 55.300 -0.054 0.000 0.900 180 M CB 0.810 33.415 32.600 0.009 0.000 1.540 180 M HN 0.444 nan 8.290 nan 0.000 0.539 181 E N -0.761 119.344 120.200 -0.159 0.000 2.583 181 E HA 0.211 4.564 4.350 0.005 0.000 0.204 181 E C 1.645 178.038 176.600 -0.345 0.000 0.860 181 E CA 0.329 56.582 56.400 -0.244 0.000 1.473 181 E CB 0.413 29.938 29.700 -0.291 0.000 1.469 181 E HN 0.047 nan 8.360 nan 0.000 0.788 182 S N 0.862 116.330 115.700 -0.386 0.000 2.382 182 S HA -0.139 4.334 4.470 0.005 0.000 0.228 182 S C 2.032 176.148 174.600 -0.807 0.000 1.027 182 S CA 1.158 58.932 58.200 -0.710 0.000 0.991 182 S CB -0.251 62.572 63.200 -0.628 0.000 0.823 182 S HN 0.385 nan 8.310 nan 0.000 0.469 183 A N 0.944 123.484 122.820 -0.466 0.000 2.019 183 A HA 0.069 4.392 4.320 0.005 0.000 0.219 183 A C 2.156 179.581 177.584 -0.264 0.000 1.164 183 A CA 1.665 53.520 52.037 -0.305 0.000 0.644 183 A CB -0.928 17.908 19.000 -0.274 0.000 0.805 183 A HN 0.531 nan 8.150 nan 0.000 0.449 184 G N -0.926 107.704 108.800 -0.284 0.000 2.459 184 G HA2 0.037 4.000 3.960 0.005 0.000 0.213 184 G HA3 0.037 4.000 3.960 0.005 0.000 0.213 184 G C 1.497 176.286 174.900 -0.185 0.000 1.155 184 G CA 0.554 45.525 45.100 -0.215 0.000 0.811 184 G HN 0.375 nan 8.290 nan 0.000 0.534 185 L N -0.184 120.887 121.223 -0.254 0.000 1.970 185 L HA -0.051 4.292 4.340 0.005 0.000 0.212 185 L C 2.767 179.663 176.870 0.044 0.000 1.071 185 L CA 1.638 56.397 54.840 -0.135 0.000 0.751 185 L CB -0.409 41.505 42.059 -0.242 0.000 0.889 185 L HN 0.295 nan 8.230 nan 0.000 0.432 186 F N 0.058 120.005 119.950 -0.004 0.000 2.091 186 F HA -0.233 4.296 4.527 0.003 0.000 0.299 186 F C -0.115 175.673 175.800 -0.020 0.000 1.103 186 F CA 0.913 58.922 58.000 0.014 0.000 1.228 186 F CB -1.822 37.200 39.000 0.035 0.000 0.984 186 F HN 0.261 nan 8.300 nan 0.000 0.477 187 P HA -0.126 nan 4.420 nan 0.000 0.219 187 P C 1.549 178.806 177.300 -0.071 0.000 1.150 187 P CA 1.346 64.341 63.100 -0.174 0.000 0.814 187 P CB -0.071 31.220 31.700 -0.682 0.000 0.787 188 I N -0.273 120.292 120.570 -0.008 0.000 2.163 188 I HA -0.282 3.891 4.170 0.005 0.000 0.243 188 I C 2.347 178.474 176.117 0.017 0.000 1.085 188 I CA 1.590 62.943 61.300 0.088 0.000 1.347 188 I CB -0.796 37.308 38.000 0.172 0.000 1.044 188 I HN -0.080 nan 8.210 nan 0.000 0.408 189 A N 0.419 123.185 122.820 -0.090 0.000 1.908 189 A HA -0.267 4.056 4.320 0.005 0.000 0.218 189 A C 1.932 179.398 177.584 -0.197 0.000 1.181 189 A CA 2.217 53.997 52.037 -0.427 0.000 0.627 189 A CB -0.654 18.252 19.000 -0.157 0.000 0.818 189 A HN 0.366 nan 8.150 nan 0.000 0.445 190 D N -0.401 119.971 120.400 -0.045 0.000 2.092 190 D HA -0.151 4.492 4.640 0.005 0.000 0.193 190 D C 1.825 178.096 176.300 -0.049 0.000 0.994 190 D CA 1.305 55.298 54.000 -0.011 0.000 0.828 190 D CB -0.586 40.267 40.800 0.089 0.000 0.963 190 D HN 0.298 nan 8.370 nan 0.000 0.450 191 L N 0.000 121.186 121.223 -0.061 0.000 2.021 191 L HA -0.230 4.114 4.340 0.005 0.000 0.215 191 L C 1.644 178.321 176.870 -0.321 0.000 1.074 191 L CA 1.759 56.496 54.840 -0.171 0.000 0.760 191 L CB -0.808 41.146 42.059 -0.175 0.000 0.889 191 L HN 0.140 nan 8.230 nan 0.000 0.433 192 Y N -0.244 119.965 120.300 -0.152 0.000 2.461 192 Y HA 0.351 4.904 4.550 0.005 0.000 0.277 192 Y C 1.640 177.461 175.900 -0.133 0.000 1.182 192 Y CA 0.210 58.227 58.100 -0.138 0.000 1.276 192 Y CB -0.428 37.934 38.460 -0.162 0.000 1.087 192 Y HN 0.289 nan 8.280 nan 0.000 0.519 193 G N 0.838 109.610 108.800 -0.046 0.000 2.366 193 G HA2 -0.121 3.842 3.960 0.005 0.000 0.299 193 G HA3 -0.121 3.842 3.960 0.005 0.000 0.299 193 G C 0.223 175.103 174.900 -0.033 0.000 1.020 193 G CA 0.274 45.352 45.100 -0.035 0.000 1.026 193 G HN 0.637 nan 8.290 nan 0.000 0.512 194 A N -0.594 122.160 122.820 -0.109 0.000 2.616 194 A HA 1.006 5.329 4.320 0.005 0.000 0.253 194 A C 0.465 178.011 177.584 -0.064 0.000 1.239 194 A CA -0.722 51.256 52.037 -0.098 0.000 0.914 194 A CB 1.120 19.989 19.000 -0.218 0.000 1.454 194 A HN 0.535 nan 8.150 nan 0.000 0.460 195 R N -1.490 119.034 120.500 0.039 0.000 2.832 195 R HA 0.764 5.107 4.340 0.005 0.000 0.271 195 R C -0.882 175.523 176.300 0.175 0.000 0.996 195 R CA -0.358 55.788 56.100 0.077 0.000 0.977 195 R CB 2.225 32.567 30.300 0.071 0.000 1.168 195 R HN 1.020 nan 8.270 nan 0.000 0.482 196 A N 0.358 123.272 122.820 0.157 0.000 2.589 196 A HA 0.802 5.125 4.320 0.005 0.000 0.296 196 A C -1.212 176.498 177.584 0.211 0.000 1.062 196 A CA -0.448 51.748 52.037 0.266 0.000 0.686 196 A CB 2.233 21.494 19.000 0.436 0.000 1.282 196 A HN 0.798 nan 8.150 nan 0.000 0.404 197 G N -1.234 107.748 108.800 0.303 0.000 2.660 197 G HA2 0.615 4.578 3.960 0.005 0.000 0.290 197 G HA3 0.615 4.578 3.960 0.005 0.000 0.290 197 G C -1.528 173.582 174.900 0.350 0.000 1.432 197 G CA 0.103 45.379 45.100 0.293 0.000 0.807 197 G HN 1.887 nan 8.290 nan 0.000 0.485 198 C N 1.167 120.677 119.300 0.349 0.000 2.481 198 C HA 0.812 5.275 4.460 0.005 0.000 0.324 198 C C -0.523 174.486 174.990 0.031 0.000 1.170 198 C CA -0.637 58.527 59.018 0.243 0.000 1.361 198 C CB -0.322 27.677 27.740 0.430 0.000 1.977 198 C HN 0.790 nan 8.230 nan 0.000 0.459 199 I N 5.766 126.292 120.570 -0.073 0.000 2.509 199 I HA 0.759 4.932 4.170 0.005 0.000 0.293 199 I C -0.758 175.218 176.117 -0.235 0.000 1.020 199 I CA -0.045 61.136 61.300 -0.199 0.000 1.088 199 I CB 1.337 39.251 38.000 -0.144 0.000 1.267 199 I HN 0.767 nan 8.210 nan 0.000 0.430 200 C N 4.097 123.201 119.300 -0.327 0.000 2.783 200 C HA 0.518 4.982 4.460 0.005 0.000 0.312 200 C C 0.032 174.888 174.990 -0.223 0.000 1.182 200 C CA -0.495 58.364 59.018 -0.265 0.000 1.432 200 C CB 1.903 29.499 27.740 -0.241 0.000 1.933 200 C HN 0.749 nan 8.230 nan 0.000 0.473 201 T N 1.528 115.951 114.554 -0.217 0.000 2.837 201 T HA 0.530 4.883 4.350 0.005 0.000 0.285 201 T C -0.456 174.210 174.700 -0.058 0.000 0.984 201 T CA -0.188 61.829 62.100 -0.139 0.000 1.049 201 T CB 0.509 69.270 68.868 -0.178 0.000 0.947 201 T HN 0.498 nan 8.240 nan 0.000 0.472 202 V N 6.011 125.927 119.914 0.004 0.000 2.470 202 V HA 0.197 4.320 4.120 0.005 0.000 0.276 202 V C 1.497 177.640 176.094 0.083 0.000 1.040 202 V CA 0.419 62.739 62.300 0.035 0.000 1.008 202 V CB 0.817 32.662 31.823 0.037 0.000 0.990 202 V HN 1.101 nan 8.190 nan 0.000 0.477 203 S N 2.027 117.779 115.700 0.087 0.000 2.511 203 S HA 0.164 4.637 4.470 0.005 0.000 0.214 203 S C 0.283 174.932 174.600 0.081 0.000 0.997 203 S CA 0.093 58.368 58.200 0.124 0.000 0.908 203 S CB 0.042 63.339 63.200 0.161 0.000 0.803 203 S HN 0.913 nan 8.310 nan 0.000 0.504 204 D N -0.899 119.523 120.400 0.037 0.000 2.742 204 D HA 0.124 4.767 4.640 0.005 0.000 0.262 204 D C -1.840 174.427 176.300 -0.054 0.000 1.240 204 D CA -0.510 53.474 54.000 -0.028 0.000 0.752 204 D CB 0.462 41.248 40.800 -0.024 0.000 1.290 204 D HN 0.105 nan 8.370 nan 0.000 0.420 205 H N 1.181 120.134 119.070 -0.195 0.000 2.459 205 H HA 0.256 4.923 4.556 0.184 0.000 0.332 205 H C 0.756 175.943 175.328 -0.236 0.000 1.094 205 H CA -0.589 55.312 56.048 -0.246 0.000 1.224 205 H CB 1.905 31.401 29.762 -0.444 0.000 1.449 205 H HN 0.499 nan 8.280 nan 0.000 0.484 206 I N 3.768 124.238 120.570 -0.166 0.000 3.684 206 I HA 0.013 4.187 4.170 0.005 0.000 0.304 206 I C 0.014 176.130 176.117 -0.002 0.000 1.278 206 I CA 0.650 61.894 61.300 -0.092 0.000 1.272 206 I CB -0.069 37.838 38.000 -0.154 0.000 1.029 206 I HN 0.436 nan 8.210 nan 0.000 0.458 207 L N 1.101 122.401 121.223 0.129 0.000 2.728 207 L HA 0.254 4.597 4.340 0.005 0.000 0.238 207 L C -0.134 176.759 176.870 0.037 0.000 1.143 207 L CA -0.166 54.728 54.840 0.090 0.000 0.937 207 L CB -0.164 41.988 42.059 0.155 0.000 1.225 207 L HN 0.559 nan 8.230 nan 0.000 0.507 208 H N -5.081 114.046 119.070 0.094 0.000 2.848 208 H HA 0.352 4.898 4.556 -0.016 0.000 0.264 208 H C -1.349 174.043 175.328 0.107 0.000 1.474 208 H CA -1.072 55.012 56.048 0.060 0.000 1.149 208 H CB 0.593 30.349 29.762 -0.009 0.000 1.843 208 H HN -0.096 nan 8.280 nan 0.000 0.583 209 H N -0.262 118.964 119.070 0.260 0.000 2.481 209 H HA 0.399 4.960 4.556 0.009 0.000 0.333 209 H C 0.054 175.540 175.328 0.264 0.000 1.066 209 H CA -0.266 55.902 56.048 0.199 0.000 1.209 209 H CB 1.483 31.319 29.762 0.123 0.000 1.445 209 H HN 0.654 nan 8.280 nan 0.000 0.488 210 E N 1.982 122.236 120.200 0.091 0.000 3.658 210 E HA 0.144 4.497 4.350 0.005 0.000 0.302 210 E C -0.279 176.391 176.600 0.116 0.000 0.845 210 E CA -0.256 56.250 56.400 0.176 0.000 1.239 210 E CB 0.715 30.558 29.700 0.237 0.000 2.708 210 E HN 0.565 nan 8.360 nan 0.000 0.533 211 E N 1.384 121.637 120.200 0.089 0.000 3.012 211 E HA 0.117 4.470 4.350 0.005 0.000 0.228 211 E C 0.142 176.788 176.600 0.076 0.000 1.184 211 E CA -0.036 56.413 56.400 0.081 0.000 1.407 211 E CB 0.980 30.725 29.700 0.076 0.000 1.438 211 E HN 0.255 nan 8.360 nan 0.000 0.435 212 T N -0.201 114.408 114.554 0.092 0.000 2.951 212 T HA -0.113 4.240 4.350 0.005 0.000 0.268 212 T C 1.785 176.539 174.700 0.090 0.000 1.073 212 T CA 1.554 63.718 62.100 0.107 0.000 1.134 212 T CB 0.147 69.132 68.868 0.195 0.000 0.884 212 T HN 0.255 nan 8.240 nan 0.000 0.479 213 T N 1.103 115.708 114.554 0.084 0.000 3.163 213 T HA 0.411 4.764 4.350 0.005 0.000 0.260 213 T C 0.587 175.311 174.700 0.039 0.000 1.156 213 T CA 0.428 62.563 62.100 0.059 0.000 1.072 213 T CB -0.596 68.305 68.868 0.056 0.000 0.937 213 T HN 0.421 nan 8.240 nan 0.000 0.528 214 A N 0.549 123.393 122.820 0.040 0.000 2.304 214 A HA 0.518 4.841 4.320 0.005 0.000 0.271 214 A C 0.657 178.249 177.584 0.013 0.000 1.091 214 A CA -0.535 51.519 52.037 0.028 0.000 0.812 214 A CB 0.468 19.490 19.000 0.037 0.000 1.056 214 A HN 0.492 nan 8.150 nan 0.000 0.489 215 E N -0.373 119.829 120.200 0.003 0.000 2.451 215 E HA 0.097 4.450 4.350 0.005 0.000 0.194 215 E C -0.538 176.049 176.600 -0.023 0.000 1.027 215 E CA 0.067 56.457 56.400 -0.017 0.000 0.914 215 E CB -0.009 29.681 29.700 -0.016 0.000 1.054 215 E HN 0.714 nan 8.360 nan 0.000 0.461 216 E N 0.102 120.302 120.200 -0.000 0.000 2.331 216 E HA 0.459 4.812 4.350 0.005 0.000 0.243 216 E C -0.143 176.486 176.600 0.049 0.000 0.925 216 E CA -0.966 55.444 56.400 0.015 0.000 0.760 216 E CB 1.387 31.114 29.700 0.046 0.000 1.254 216 E HN -0.048 nan 8.360 nan 0.000 0.419 217 R N 1.641 122.144 120.500 0.006 0.000 3.923 217 R HA -0.299 4.044 4.340 0.005 0.000 0.435 217 R C 0.823 176.963 176.300 -0.267 0.000 0.241 217 R CA 1.817 57.763 56.100 -0.256 0.000 1.381 217 R CB -1.285 28.895 30.300 -0.199 0.000 1.052 217 R HN 0.628 nan 8.270 nan 0.000 0.540 218 Q N 0.241 119.859 119.800 -0.304 0.000 2.173 218 Q HA -0.058 4.286 4.340 0.005 0.000 0.208 218 Q C 1.426 177.451 176.000 0.042 0.000 0.989 218 Q CA 2.475 58.192 55.803 -0.144 0.000 0.872 218 Q CB -0.325 28.348 28.738 -0.109 0.000 0.909 218 Q HN 0.496 nan 8.270 nan 0.000 0.420 219 N N -1.065 117.654 118.700 0.032 0.000 2.381 219 N HA -0.096 4.647 4.740 0.005 0.000 0.182 219 N C 1.353 176.921 175.510 0.096 0.000 1.025 219 N CA 1.110 54.197 53.050 0.061 0.000 0.888 219 N CB -0.002 38.508 38.487 0.038 0.000 0.965 219 N HN 0.103 nan 8.380 nan 0.000 0.438 220 S N -0.279 115.509 115.700 0.147 0.000 2.475 220 S HA 0.192 4.665 4.470 0.005 0.000 0.224 220 S C 1.644 176.387 174.600 0.238 0.000 1.042 220 S CA -0.232 58.071 58.200 0.172 0.000 0.935 220 S CB -0.050 63.260 63.200 0.183 0.000 0.801 220 S HN 0.180 nan 8.310 nan 0.000 0.509 221 F N 2.060 122.011 119.950 0.002 0.000 2.095 221 F HA -0.164 4.363 4.527 0.001 0.000 0.298 221 F C 2.779 178.570 175.800 -0.015 0.000 1.104 221 F CA 1.406 59.403 58.000 -0.004 0.000 1.232 221 F CB -0.285 38.724 39.000 0.015 0.000 0.987 221 F HN 0.245 nan 8.300 nan 0.000 0.475 222 Q N 0.281 120.219 119.800 0.231 0.000 2.112 222 Q HA -0.251 4.092 4.340 0.005 0.000 0.206 222 Q C 1.782 177.792 176.000 0.017 0.000 0.987 222 Q CA 2.006 57.890 55.803 0.135 0.000 0.858 222 Q CB -0.445 28.388 28.738 0.159 0.000 0.905 222 Q HN 0.557 nan 8.270 nan 0.000 0.420 223 N N 0.103 118.823 118.700 0.032 0.000 2.084 223 N HA -0.173 4.570 4.740 0.005 0.000 0.190 223 N C 1.834 177.308 175.510 -0.060 0.000 1.030 223 N CA 1.227 54.271 53.050 -0.010 0.000 0.849 223 N CB -0.121 38.372 38.487 0.011 0.000 1.012 223 N HN 0.229 nan 8.380 nan 0.000 0.423 224 M N 0.233 119.794 119.600 -0.065 0.000 2.086 224 M HA -0.173 4.311 4.480 0.005 0.000 0.261 224 M C 1.617 177.818 176.300 -0.165 0.000 1.067 224 M CA 1.426 56.654 55.300 -0.120 0.000 1.116 224 M CB 0.035 32.540 32.600 -0.157 0.000 1.348 224 M HN 0.122 nan 8.290 nan 0.000 0.407 225 M N 0.677 120.164 119.600 -0.187 0.000 2.108 225 M HA -0.199 4.284 4.480 0.005 0.000 0.261 225 M C 1.958 178.007 176.300 -0.419 0.000 1.066 225 M CA 1.817 56.923 55.300 -0.324 0.000 1.107 225 M CB -1.263 31.088 32.600 -0.415 0.000 1.356 225 M HN 0.294 nan 8.290 nan 0.000 0.406 226 K N -0.420 119.781 120.400 -0.331 0.000 2.167 226 K HA 0.048 4.371 4.320 0.005 0.000 0.203 226 K C 1.979 178.468 176.600 -0.186 0.000 1.052 226 K CA 0.781 56.899 56.287 -0.282 0.000 0.956 226 K CB -0.039 32.369 32.500 -0.153 0.000 0.735 226 K HN 0.322 nan 8.250 nan 0.000 0.451 227 I N 0.965 121.447 120.570 -0.147 0.000 2.252 227 I HA -0.253 3.920 4.170 0.005 0.000 0.245 227 I C 2.481 178.524 176.117 -0.123 0.000 1.102 227 I CA 1.037 62.272 61.300 -0.108 0.000 1.385 227 I CB -0.344 37.601 38.000 -0.092 0.000 1.064 227 I HN 0.089 nan 8.210 nan 0.000 0.414 228 A N 1.030 123.752 122.820 -0.164 0.000 1.873 228 A HA -0.104 4.219 4.320 0.005 0.000 0.215 228 A C 2.294 179.769 177.584 -0.183 0.000 1.186 228 A CA 1.191 53.135 52.037 -0.156 0.000 0.616 228 A CB -0.800 18.100 19.000 -0.166 0.000 0.823 228 A HN 0.328 nan 8.150 nan 0.000 0.442 229 L N -0.478 120.557 121.223 -0.313 0.000 2.017 229 L HA -0.190 4.153 4.340 0.005 0.000 0.208 229 L C 2.688 179.435 176.870 -0.204 0.000 1.073 229 L CA 1.370 55.933 54.840 -0.461 0.000 0.745 229 L CB -0.507 40.916 42.059 -1.060 0.000 0.894 229 L HN 0.337 nan 8.230 nan 0.000 0.432 230 E N 0.101 120.240 120.200 -0.102 0.000 2.077 230 E HA -0.190 4.163 4.350 0.005 0.000 0.193 230 E C 2.297 178.906 176.600 0.014 0.000 0.989 230 E CA 1.375 57.795 56.400 0.035 0.000 0.800 230 E CB -0.246 29.468 29.700 0.025 0.000 0.746 230 E HN 0.476 nan 8.360 nan 0.000 0.452 231 A N 1.447 124.251 122.820 -0.027 0.000 1.933 231 A HA -0.067 4.257 4.320 0.005 0.000 0.218 231 A C 2.417 180.004 177.584 0.005 0.000 1.175 231 A CA 1.894 53.919 52.037 -0.020 0.000 0.628 231 A CB -0.500 18.475 19.000 -0.041 0.000 0.814 231 A HN 0.260 nan 8.150 nan 0.000 0.444 232 A N 0.110 122.931 122.820 0.003 0.000 1.902 232 A HA -0.111 4.212 4.320 0.005 0.000 0.217 232 A C 2.112 179.748 177.584 0.086 0.000 1.181 232 A CA 1.534 53.595 52.037 0.040 0.000 0.623 232 A CB -0.621 18.389 19.000 0.016 0.000 0.818 232 A HN 0.497 nan 8.150 nan 0.000 0.443 233 I N -0.928 119.694 120.570 0.086 0.000 2.163 233 I HA -0.253 3.921 4.170 0.005 0.000 0.243 233 I C 2.331 178.501 176.117 0.088 0.000 1.085 233 I CA 1.781 63.130 61.300 0.081 0.000 1.347 233 I CB -0.171 37.883 38.000 0.089 0.000 1.044 233 I HN 0.161 nan 8.210 nan 0.000 0.408 234 K N 0.724 121.163 120.400 0.065 0.000 2.574 234 K HA 0.022 4.345 4.320 0.005 0.000 0.193 234 K C 0.777 177.412 176.600 0.057 0.000 1.035 234 K CA 0.728 57.044 56.287 0.049 0.000 0.982 234 K CB -0.082 32.429 32.500 0.020 0.000 0.795 234 K HN 0.281 nan 8.250 nan 0.000 0.491 235 L N -0.066 121.209 121.223 0.086 0.000 3.094 235 L HA 0.282 4.625 4.340 0.005 0.000 0.254 235 L C -0.289 176.659 176.870 0.128 0.000 1.298 235 L CA -0.472 54.416 54.840 0.080 0.000 1.050 235 L CB 0.124 42.220 42.059 0.061 0.000 1.420 235 L HN 0.159 nan 8.230 nan 0.000 0.548 236 H N 0.000 119.088 119.070 0.030 0.000 2.539 236 H HA 0.000 4.559 4.556 0.005 0.000 0.296 236 H CA 0.000 56.070 56.048 0.036 0.000 1.023 236 H CB 0.000 29.788 29.762 0.043 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496