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 1nb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 1 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 2 P HA 0.186 nan 4.420 nan 0.000 0.267 2 P C -1.684 175.716 177.300 0.166 0.000 1.200 2 P CA -0.977 62.172 63.100 0.082 0.000 0.772 2 P CB 0.777 32.470 31.700 -0.012 0.000 0.855 3 P HA -0.100 nan 4.420 nan 0.000 0.218 3 P C -0.111 177.293 177.300 0.173 0.000 1.148 3 P CA 1.240 64.386 63.100 0.077 0.000 0.822 3 P CB 0.384 32.081 31.700 -0.004 0.000 0.784 4 S N -0.552 115.159 115.700 0.018 0.000 2.648 4 S HA 0.703 5.174 4.470 0.003 0.000 0.305 4 S C -0.343 173.923 174.600 -0.556 0.000 1.094 4 S CA -0.387 57.691 58.200 -0.203 0.000 0.983 4 S CB 1.520 64.626 63.200 -0.156 0.000 1.101 4 S HN -0.003 nan 8.310 nan 0.000 0.514 5 M N 2.790 121.883 119.600 -0.845 0.000 2.319 5 M HA 0.406 4.888 4.480 0.003 0.000 0.265 5 M C -2.739 173.218 176.300 -0.571 0.000 1.038 5 M CA -0.531 54.249 55.300 -0.866 0.000 0.946 5 M CB 1.736 33.493 32.600 -1.404 0.000 1.984 5 M HN 0.526 nan 8.290 nan 0.000 0.482 6 D N 3.188 123.359 120.400 -0.383 0.000 2.476 6 D HA 0.325 4.967 4.640 0.003 0.000 0.251 6 D C -0.227 176.024 176.300 -0.082 0.000 1.291 6 D CA 0.013 53.907 54.000 -0.177 0.000 0.939 6 D CB 0.707 41.443 40.800 -0.108 0.000 1.221 6 D HN 0.812 nan 8.370 nan 0.000 0.567 7 W N 2.466 123.775 121.300 0.016 0.000 2.611 7 W HA -0.020 4.642 4.660 0.003 0.000 0.251 7 W C 1.937 178.544 176.519 0.146 0.000 1.265 7 W CA 0.047 57.458 57.345 0.109 0.000 1.295 7 W CB 0.458 29.989 29.460 0.119 0.000 1.129 7 W HN 0.289 nan 8.180 nan 0.000 0.630 8 R N -0.160 120.510 120.500 0.284 0.000 2.140 8 R HA 0.016 4.358 4.340 0.003 0.000 0.213 8 R C 1.012 177.354 176.300 0.069 0.000 1.059 8 R CA 0.561 56.757 56.100 0.160 0.000 1.000 8 R CB -0.196 30.137 30.300 0.055 0.000 0.910 8 R HN -0.022 nan 8.270 nan 0.000 0.455 9 K N 1.493 121.918 120.400 0.041 0.000 3.277 9 K HA 0.111 4.433 4.320 0.003 0.000 0.280 9 K C 0.271 176.870 176.600 -0.001 0.000 1.182 9 K CA -0.345 55.938 56.287 -0.007 0.000 1.219 9 K CB 0.661 33.141 32.500 -0.034 0.000 1.373 9 K HN 0.155 nan 8.250 nan 0.000 0.392 10 G N 0.576 109.261 108.800 -0.191 0.000 2.557 10 G HA2 -0.027 3.935 3.960 0.003 0.000 0.302 10 G HA3 -0.027 3.935 3.960 0.003 0.000 0.302 10 G C -0.365 174.123 174.900 -0.687 0.000 1.311 10 G CA -0.754 44.016 45.100 -0.549 0.000 1.030 10 G HN 0.301 nan 8.290 nan 0.000 0.509 11 N N -0.189 118.141 118.700 -0.616 0.000 2.598 11 N HA 0.068 4.810 4.740 0.003 0.000 0.300 11 N C -0.127 175.220 175.510 -0.272 0.000 1.224 11 N CA 0.197 53.054 53.050 -0.322 0.000 1.125 11 N CB -0.733 37.646 38.487 -0.180 0.000 1.468 11 N HN 0.410 nan 8.380 nan 0.000 0.504 12 F N 0.304 120.302 119.950 0.079 0.000 2.798 12 F HA 0.247 4.776 4.527 0.003 0.000 0.328 12 F C -0.017 175.791 175.800 0.014 0.000 1.098 12 F CA -0.628 57.389 58.000 0.028 0.000 1.172 12 F CB 0.898 39.914 39.000 0.026 0.000 1.072 12 F HN 0.032 nan 8.300 nan 0.000 0.555 13 V N 1.104 121.145 119.914 0.212 0.000 2.531 13 V HA 0.280 4.402 4.120 0.003 0.000 0.301 13 V C 0.018 176.196 176.094 0.140 0.000 1.034 13 V CA -1.106 61.301 62.300 0.178 0.000 0.865 13 V CB 1.808 33.771 31.823 0.234 0.000 0.995 13 V HN 0.197 nan 8.190 nan 0.000 0.424 14 S N 5.454 121.220 115.700 0.111 0.000 2.603 14 S HA 0.549 5.021 4.470 0.003 0.000 0.268 14 S C -2.542 172.117 174.600 0.098 0.000 1.317 14 S CA -1.164 57.087 58.200 0.086 0.000 1.012 14 S CB 0.761 63.992 63.200 0.053 0.000 0.926 14 S HN 0.532 nan 8.310 nan 0.000 0.539 15 P HA 0.090 nan 4.420 nan 0.000 0.267 15 P C -0.661 176.679 177.300 0.066 0.000 1.201 15 P CA -0.357 62.797 63.100 0.090 0.000 0.775 15 P CB 0.204 31.948 31.700 0.073 0.000 0.854 16 V N 2.357 122.307 119.914 0.059 0.000 2.637 16 V HA 0.119 4.241 4.120 0.003 0.000 0.296 16 V C 0.659 176.760 176.094 0.011 0.000 1.046 16 V CA 0.328 62.623 62.300 -0.009 0.000 1.066 16 V CB -0.129 31.676 31.823 -0.031 0.000 0.968 16 V HN 0.453 nan 8.190 nan 0.000 0.483 17 K N 2.891 123.281 120.400 -0.017 0.000 2.295 17 K HA 0.460 4.782 4.320 0.003 0.000 0.239 17 K C -0.639 175.859 176.600 -0.169 0.000 0.991 17 K CA -0.789 55.486 56.287 -0.020 0.000 0.845 17 K CB 1.945 34.526 32.500 0.136 0.000 1.197 17 K HN 0.719 nan 8.250 nan 0.000 0.441 18 N N 1.444 120.032 118.700 -0.186 0.000 2.417 18 N HA -0.014 4.728 4.740 0.003 0.000 0.274 18 N C 0.585 175.828 175.510 -0.444 0.000 0.987 18 N CA -0.257 52.661 53.050 -0.221 0.000 0.912 18 N CB 0.961 39.414 38.487 -0.058 0.000 1.177 18 N HN 0.606 nan 8.380 nan 0.000 0.490 19 Q N 3.836 123.248 119.800 -0.646 0.000 2.389 19 Q HA 0.135 4.477 4.340 0.003 0.000 0.204 19 Q C 0.779 176.729 176.000 -0.083 0.000 0.944 19 Q CA 0.865 56.221 55.803 -0.746 0.000 0.908 19 Q CB 0.186 28.418 28.738 -0.844 0.000 1.002 19 Q HN 0.799 nan 8.270 nan 0.000 0.493 20 G N 1.201 109.948 108.800 -0.088 0.000 2.553 20 G HA2 -0.346 3.616 3.960 0.003 0.000 0.242 20 G HA3 -0.346 3.616 3.960 0.003 0.000 0.242 20 G C 0.322 175.175 174.900 -0.079 0.000 1.277 20 G CA 0.418 45.496 45.100 -0.036 0.000 0.910 20 G HN 0.627 nan 8.290 nan 0.000 0.576 21 S N -1.362 114.306 115.700 -0.054 0.000 2.631 21 S HA 0.355 4.827 4.470 0.003 0.000 0.217 21 S C 1.047 175.626 174.600 -0.036 0.000 0.958 21 S CA 0.839 58.995 58.200 -0.073 0.000 0.920 21 S CB -0.269 62.888 63.200 -0.072 0.000 0.776 21 S HN 1.555 nan 8.310 nan 0.000 0.517 22 c N 2.538 121.145 118.600 0.012 0.000 2.401 22 c HA 0.732 5.304 4.570 0.003 0.000 0.365 22 c C 1.451 175.587 174.090 0.076 0.000 1.250 22 c CA -0.560 55.800 56.329 0.053 0.000 2.131 22 c CB -0.276 42.299 42.510 0.108 0.000 2.445 22 c HN 0.563 nan 8.230 nan 0.000 0.550 23 G N 4.087 112.944 108.800 0.096 0.000 3.401 23 G HA2 0.172 4.134 3.960 0.003 0.000 0.251 23 G HA3 0.172 4.134 3.960 0.003 0.000 0.251 23 G C 0.801 175.825 174.900 0.207 0.000 0.960 23 G CA 0.113 45.299 45.100 0.144 0.000 1.900 23 G HN 0.816 nan 8.290 nan 0.000 0.645 24 S N -0.338 115.434 115.700 0.121 0.000 2.660 24 S HA -0.027 4.445 4.470 0.003 0.000 0.227 24 S C 2.455 177.075 174.600 0.034 0.000 0.948 24 S CA 0.143 58.325 58.200 -0.029 0.000 0.948 24 S CB -0.602 62.763 63.200 0.275 0.000 0.779 24 S HN 0.805 nan 8.310 nan 0.000 0.487 25 C N 0.678 120.065 119.300 0.146 0.000 2.388 25 C HA -0.161 4.301 4.460 0.003 0.000 0.277 25 C C 2.416 177.453 174.990 0.078 0.000 1.210 25 C CA 1.077 60.182 59.018 0.145 0.000 1.743 25 C CB -2.089 25.806 27.740 0.258 0.000 2.047 25 C HN 0.916 nan 8.230 nan 0.000 0.458 26 W N 3.962 125.258 121.300 -0.007 0.000 2.304 26 W HA -0.196 4.466 4.660 0.003 0.000 0.315 26 W C 2.321 178.763 176.519 -0.128 0.000 1.233 26 W CA 3.170 60.457 57.345 -0.096 0.000 1.261 26 W CB -1.506 27.889 29.460 -0.109 0.000 1.150 26 W HN 0.529 nan 8.180 nan 0.000 0.494 27 T N -1.994 111.883 114.554 -1.127 0.000 2.759 27 T HA -0.266 4.086 4.350 0.003 0.000 0.269 27 T C 1.565 175.871 174.700 -0.657 0.000 1.042 27 T CA 1.578 63.055 62.100 -1.039 0.000 1.140 27 T CB -1.142 66.998 68.868 -1.212 0.000 0.864 27 T HN 0.219 nan 8.240 nan 0.000 0.455 28 F N 1.321 121.010 119.950 -0.436 0.000 2.558 28 F HA 0.245 4.774 4.527 0.003 0.000 0.298 28 F C 2.964 178.616 175.800 -0.247 0.000 1.119 28 F CA 0.515 58.322 58.000 -0.321 0.000 1.451 28 F CB -0.507 38.310 39.000 -0.304 0.000 1.091 28 F HN 0.240 nan 8.300 nan 0.000 0.563 29 S N -0.627 115.013 115.700 -0.100 0.000 2.362 29 S HA -0.123 4.348 4.470 0.003 0.000 0.221 29 S C 2.172 176.711 174.600 -0.103 0.000 1.032 29 S CA 1.816 59.948 58.200 -0.113 0.000 0.973 29 S CB -0.437 62.686 63.200 -0.127 0.000 0.849 29 S HN 0.307 nan 8.310 nan 0.000 0.465 30 T N 2.002 116.443 114.554 -0.189 0.000 2.614 30 T HA -0.120 4.232 4.350 0.003 0.000 0.263 30 T C 2.196 176.831 174.700 -0.109 0.000 1.055 30 T CA 2.257 64.189 62.100 -0.280 0.000 1.162 30 T CB -1.277 67.380 68.868 -0.353 0.000 0.863 30 T HN 0.799 nan 8.240 nan 0.000 0.414 31 T N 0.744 115.183 114.554 -0.191 0.000 2.665 31 T HA -0.124 4.227 4.350 0.003 0.000 0.268 31 T C 2.255 176.917 174.700 -0.063 0.000 1.035 31 T CA 1.622 63.630 62.100 -0.154 0.000 1.151 31 T CB -1.397 67.302 68.868 -0.282 0.000 0.862 31 T HN 0.421 nan 8.240 nan 0.000 0.438 32 G N 1.726 110.490 108.800 -0.060 0.000 2.476 32 G HA2 -0.068 3.894 3.960 0.003 0.000 0.218 32 G HA3 -0.068 3.894 3.960 0.003 0.000 0.218 32 G C 1.958 176.874 174.900 0.027 0.000 1.164 32 G CA 1.383 46.476 45.100 -0.011 0.000 0.768 32 G HN 0.812 nan 8.290 nan 0.000 0.560 33 A N 0.378 123.250 122.820 0.086 0.000 1.865 33 A HA 0.008 4.330 4.320 0.003 0.000 0.217 33 A C 2.388 180.013 177.584 0.069 0.000 1.191 33 A CA 1.893 54.009 52.037 0.133 0.000 0.623 33 A CB -0.548 18.668 19.000 0.360 0.000 0.826 33 A HN 0.532 nan 8.150 nan 0.000 0.444 34 L N 0.952 122.248 121.223 0.121 0.000 2.093 34 L HA -0.137 4.205 4.340 0.003 0.000 0.208 34 L C 2.388 179.254 176.870 -0.007 0.000 1.085 34 L CA 2.622 57.489 54.840 0.046 0.000 0.755 34 L CB -0.762 41.355 42.059 0.098 0.000 0.904 34 L HN 0.670 nan 8.230 nan 0.000 0.435 35 E N -1.974 118.222 120.200 -0.006 0.000 2.208 35 E HA -0.132 4.220 4.350 0.003 0.000 0.193 35 E C 2.023 178.616 176.600 -0.010 0.000 0.988 35 E CA 1.103 57.497 56.400 -0.009 0.000 0.828 35 E CB -0.358 29.338 29.700 -0.008 0.000 0.763 35 E HN 0.437 nan 8.360 nan 0.000 0.478 36 S N 0.937 116.615 115.700 -0.038 0.000 2.335 36 S HA -0.006 4.466 4.470 0.003 0.000 0.217 36 S C 2.102 176.576 174.600 -0.209 0.000 1.032 36 S CA 0.934 59.074 58.200 -0.100 0.000 0.985 36 S CB -0.294 62.817 63.200 -0.150 0.000 0.896 36 S HN 0.481 nan 8.310 nan 0.000 0.445 37 A N 1.560 124.259 122.820 -0.201 0.000 1.859 37 A HA -0.175 4.147 4.320 0.003 0.000 0.218 37 A C 2.250 179.729 177.584 -0.175 0.000 1.242 37 A CA 2.401 54.307 52.037 -0.217 0.000 0.661 37 A CB -1.521 17.396 19.000 -0.138 0.000 0.842 37 A HN 0.378 nan 8.150 nan 0.000 0.455 38 V N -0.053 119.808 119.914 -0.089 0.000 2.313 38 V HA -0.365 3.757 4.120 0.003 0.000 0.253 38 V C 2.985 179.060 176.094 -0.032 0.000 1.070 38 V CA 2.523 64.799 62.300 -0.039 0.000 1.057 38 V CB -1.601 30.225 31.823 0.004 0.000 0.653 38 V HN 0.725 nan 8.190 nan 0.000 0.450 39 A N -0.328 122.478 122.820 -0.024 0.000 1.902 39 A HA -0.168 4.154 4.320 0.003 0.000 0.217 39 A C 2.200 179.757 177.584 -0.045 0.000 1.181 39 A CA 2.007 54.098 52.037 0.089 0.000 0.623 39 A CB -0.532 18.603 19.000 0.225 0.000 0.818 39 A HN 0.519 nan 8.150 nan 0.000 0.443 40 I N -0.536 119.755 120.570 -0.464 0.000 2.226 40 I HA -0.286 3.886 4.170 0.003 0.000 0.245 40 I C 2.889 178.800 176.117 -0.343 0.000 1.100 40 I CA 1.095 61.876 61.300 -0.864 0.000 1.374 40 I CB -0.206 37.273 38.000 -0.869 0.000 1.057 40 I HN 0.396 nan 8.210 nan 0.000 0.413 41 A N 0.253 122.968 122.820 -0.175 0.000 1.844 41 A HA -0.158 4.164 4.320 0.003 0.000 0.212 41 A C 2.370 179.951 177.584 -0.006 0.000 1.221 41 A CA 1.943 53.941 52.037 -0.066 0.000 0.607 41 A CB -1.033 17.934 19.000 -0.055 0.000 0.878 41 A HN 0.434 nan 8.150 nan 0.000 0.451 42 T N -4.380 110.182 114.554 0.013 0.000 3.065 42 T HA 0.378 4.729 4.350 0.003 0.000 0.252 42 T C 1.407 176.158 174.700 0.085 0.000 1.099 42 T CA 1.216 63.344 62.100 0.046 0.000 1.063 42 T CB 0.033 68.929 68.868 0.046 0.000 0.948 42 T HN 1.810 nan 8.240 nan 0.000 0.506 43 G N 1.466 110.343 108.800 0.129 0.000 2.155 43 G HA2 -0.262 3.700 3.960 0.003 0.000 0.257 43 G HA3 -0.262 3.700 3.960 0.003 0.000 0.257 43 G C -0.011 174.985 174.900 0.160 0.000 0.983 43 G CA 0.398 45.632 45.100 0.223 0.000 0.676 43 G HN 0.786 nan 8.290 nan 0.000 0.528 44 K N 0.046 120.516 120.400 0.117 0.000 2.213 44 K HA 0.625 4.947 4.320 0.003 0.000 0.270 44 K C -0.139 176.515 176.600 0.090 0.000 1.002 44 K CA -0.953 55.387 56.287 0.089 0.000 0.868 44 K CB 0.848 33.390 32.500 0.070 0.000 1.093 44 K HN 0.119 nan 8.250 nan 0.000 0.454 45 M N 6.401 126.049 119.600 0.080 0.000 2.084 45 M HA 0.224 4.706 4.480 0.003 0.000 0.351 45 M C -1.436 174.895 176.300 0.052 0.000 1.240 45 M CA -0.647 54.696 55.300 0.072 0.000 1.083 45 M CB 0.232 32.871 32.600 0.065 0.000 1.593 45 M HN 0.393 nan 8.290 nan 0.000 0.463 46 L N 2.373 123.622 121.223 0.043 0.000 2.333 46 L HA 0.820 5.162 4.340 0.003 0.000 0.263 46 L C -0.460 176.418 176.870 0.013 0.000 1.014 46 L CA -1.033 53.823 54.840 0.028 0.000 0.820 46 L CB 1.233 43.307 42.059 0.024 0.000 1.352 46 L HN 0.500 nan 8.230 nan 0.000 0.421 47 S N 1.051 116.755 115.700 0.005 0.000 2.449 47 S HA 0.857 5.329 4.470 0.003 0.000 0.310 47 S C -0.901 173.677 174.600 -0.037 0.000 1.096 47 S CA -0.311 57.881 58.200 -0.013 0.000 1.095 47 S CB 0.460 63.661 63.200 0.002 0.000 1.007 47 S HN 0.476 nan 8.310 nan 0.000 0.474 48 L N 3.722 124.897 121.223 -0.080 0.000 2.322 48 L HA 0.632 4.973 4.340 0.003 0.000 0.281 48 L C 0.474 177.236 176.870 -0.181 0.000 1.014 48 L CA -0.438 54.334 54.840 -0.113 0.000 0.815 48 L CB 1.124 43.109 42.059 -0.124 0.000 1.247 48 L HN 0.741 nan 8.230 nan 0.000 0.421 49 A N 2.372 125.096 122.820 -0.159 0.000 2.524 49 A HA 0.306 4.628 4.320 0.003 0.000 0.250 49 A C 0.789 178.153 177.584 -0.367 0.000 1.078 49 A CA -0.062 51.842 52.037 -0.222 0.000 0.761 49 A CB 0.004 18.893 19.000 -0.183 0.000 1.012 49 A HN 0.858 nan 8.150 nan 0.000 0.500 50 E N 1.239 121.156 120.200 -0.471 0.000 2.340 50 E HA -0.064 4.288 4.350 0.003 0.000 0.194 50 E C 1.748 178.095 176.600 -0.422 0.000 0.996 50 E CA 0.523 56.557 56.400 -0.611 0.000 0.869 50 E CB -0.037 28.974 29.700 -1.148 0.000 0.835 50 E HN 0.756 nan 8.360 nan 0.000 0.493 51 Q N 1.102 120.749 119.800 -0.256 0.000 2.197 51 Q HA -0.226 4.115 4.340 0.003 0.000 0.207 51 Q C 2.001 177.710 176.000 -0.485 0.000 0.984 51 Q CA 1.672 57.345 55.803 -0.216 0.000 0.869 51 Q CB -0.128 28.542 28.738 -0.113 0.000 0.906 51 Q HN 0.368 nan 8.270 nan 0.000 0.426 52 Q N -1.122 118.189 119.800 -0.815 0.000 2.079 52 Q HA -0.116 4.226 4.340 0.003 0.000 0.200 52 Q C 1.609 177.393 176.000 -0.360 0.000 0.974 52 Q CA 1.080 56.474 55.803 -0.682 0.000 0.840 52 Q CB 0.050 28.452 28.738 -0.560 0.000 0.898 52 Q HN 0.374 nan 8.270 nan 0.000 0.430 53 L N 0.059 121.068 121.223 -0.357 0.000 2.141 53 L HA -0.109 4.233 4.340 0.003 0.000 0.209 53 L C 2.409 179.174 176.870 -0.175 0.000 1.094 53 L CA 0.900 55.553 54.840 -0.311 0.000 0.763 53 L CB -1.232 40.667 42.059 -0.267 0.000 0.908 53 L HN 0.141 nan 8.230 nan 0.000 0.437 54 V N 0.117 119.904 119.914 -0.211 0.000 2.379 54 V HA -0.215 3.907 4.120 0.003 0.000 0.245 54 V C 2.048 178.129 176.094 -0.021 0.000 1.044 54 V CA 1.631 63.884 62.300 -0.078 0.000 1.036 54 V CB -0.245 31.518 31.823 -0.099 0.000 0.664 54 V HN 0.381 nan 8.190 nan 0.000 0.453 55 D N -1.229 119.140 120.400 -0.051 0.000 2.289 55 D HA -0.022 4.620 4.640 0.003 0.000 0.207 55 D C 1.618 177.939 176.300 0.034 0.000 0.966 55 D CA 1.266 55.284 54.000 0.031 0.000 0.868 55 D CB 0.127 41.026 40.800 0.164 0.000 0.943 55 D HN 0.562 nan 8.370 nan 0.000 0.514 56 c N -0.109 118.447 118.600 -0.073 0.000 3.637 56 c HA 0.593 5.165 4.570 0.003 0.000 0.439 56 c C 1.160 175.059 174.090 -0.319 0.000 1.443 56 c CA -0.922 55.356 56.329 -0.085 0.000 2.037 56 c CB -0.442 42.124 42.510 0.094 0.000 2.957 56 c HN 0.180 nan 8.230 nan 0.000 0.669 57 A N 0.439 122.884 122.820 -0.625 0.000 2.425 57 A HA 0.581 4.902 4.320 0.003 0.000 0.242 57 A C 0.539 178.007 177.584 -0.193 0.000 1.077 57 A CA 0.588 52.245 52.037 -0.633 0.000 0.781 57 A CB -0.455 18.222 19.000 -0.538 0.000 1.020 57 A HN 0.752 nan 8.150 nan 0.000 0.494 58 F N -1.240 118.627 119.950 -0.139 0.000 2.411 58 F HA -0.254 4.275 4.527 0.003 0.000 0.393 58 F C 0.982 176.645 175.800 -0.229 0.000 0.576 58 F CA 0.351 58.255 58.000 -0.160 0.000 1.609 58 F CB -1.510 37.436 39.000 -0.090 0.000 2.186 58 F HN 0.709 nan 8.300 nan 0.000 0.274 59 N N 1.859 120.521 118.700 -0.063 0.000 2.693 59 N HA -0.219 4.523 4.740 0.003 0.000 0.250 59 N C -0.353 174.859 175.510 -0.496 0.000 1.033 59 N CA 1.346 54.258 53.050 -0.230 0.000 0.747 59 N CB -0.898 37.517 38.487 -0.120 0.000 0.964 59 N HN 0.598 nan 8.380 nan 0.000 0.540 60 N N -0.816 117.530 118.700 -0.590 0.000 2.518 60 N HA 0.372 5.113 4.740 0.003 0.000 0.284 60 N C -0.415 174.531 175.510 -0.940 0.000 1.230 60 N CA -0.352 52.239 53.050 -0.764 0.000 0.941 60 N CB 0.675 38.814 38.487 -0.580 0.000 1.219 60 N HN 0.279 nan 8.380 nan 0.000 0.560 61 H N -0.684 118.239 119.070 -0.245 0.000 3.038 61 H HA 0.249 4.806 4.556 0.003 0.000 0.223 61 H C 0.861 176.268 175.328 0.132 0.000 1.400 61 H CA 0.037 56.053 56.048 -0.053 0.000 1.153 61 H CB 0.358 30.073 29.762 -0.079 0.000 2.234 61 H HN 0.905 nan 8.280 nan 0.000 0.541 62 G N 0.171 109.206 108.800 0.392 0.000 2.602 62 G HA2 -0.432 3.530 3.960 0.003 0.000 0.317 62 G HA3 -0.432 3.530 3.960 0.003 0.000 0.317 62 G C 1.537 176.700 174.900 0.437 0.000 1.327 62 G CA 0.398 45.740 45.100 0.404 0.000 0.971 62 G HN 0.545 nan 8.290 nan 0.000 0.540 63 c N 1.306 120.028 118.600 0.203 0.000 2.434 63 c HA 0.051 4.623 4.570 0.003 0.000 0.298 63 c C 2.003 176.201 174.090 0.181 0.000 1.495 63 c CA 1.484 57.908 56.329 0.158 0.000 1.756 63 c CB -1.301 41.247 42.510 0.064 0.000 1.647 63 c HN 0.573 nan 8.230 nan 0.000 0.579 64 Q N 0.282 120.213 119.800 0.218 0.000 2.172 64 Q HA 0.396 4.738 4.340 0.003 0.000 0.217 64 Q C 0.565 176.660 176.000 0.159 0.000 0.832 64 Q CA 0.495 56.381 55.803 0.138 0.000 1.010 64 Q CB 0.295 29.063 28.738 0.051 0.000 1.133 64 Q HN 0.572 nan 8.270 nan 0.000 0.489 65 G N -0.755 108.251 108.800 0.343 0.000 2.592 65 G HA2 0.304 4.266 3.960 0.003 0.000 0.685 65 G HA3 0.304 4.266 3.960 0.003 0.000 0.685 65 G C -0.501 174.026 174.900 -0.621 0.000 1.278 65 G CA -0.462 44.724 45.100 0.142 0.000 0.822 65 G HN 0.511 nan 8.290 nan 0.000 0.652 66 G N -1.043 107.143 108.800 -1.023 0.000 2.570 66 G HA2 0.899 4.861 3.960 0.003 0.000 0.310 66 G HA3 0.899 4.861 3.960 0.003 0.000 0.310 66 G C -1.961 172.384 174.900 -0.924 0.000 1.266 66 G CA 0.075 44.083 45.100 -1.821 0.000 0.825 66 G HN 1.946 nan 8.290 nan 0.000 0.483 67 L N -0.007 120.681 121.223 -0.892 0.000 2.513 67 L HA 0.618 4.960 4.340 0.003 0.000 0.261 67 L C -2.156 174.582 176.870 -0.220 0.000 0.945 67 L CA -1.637 53.010 54.840 -0.321 0.000 0.848 67 L CB 2.397 44.314 42.059 -0.236 0.000 1.334 67 L HN 0.288 nan 8.230 nan 0.000 0.407 68 P HA -0.189 nan 4.420 nan 0.000 0.216 68 P C 1.501 178.442 177.300 -0.599 0.000 1.157 68 P CA 2.323 65.192 63.100 -0.384 0.000 0.880 68 P CB 0.233 31.788 31.700 -0.240 0.000 0.791 69 S N -0.444 115.159 115.700 -0.161 0.000 2.351 69 S HA -0.303 4.169 4.470 0.003 0.000 0.220 69 S C 2.028 176.591 174.600 -0.063 0.000 1.035 69 S CA 1.459 59.704 58.200 0.075 0.000 1.031 69 S CB -1.644 61.607 63.200 0.085 0.000 0.928 69 S HN 0.219 nan 8.310 nan 0.000 0.433 70 Q N 1.709 121.405 119.800 -0.174 0.000 2.096 70 Q HA -0.018 4.323 4.340 0.003 0.000 0.204 70 Q C 2.610 178.462 176.000 -0.247 0.000 0.982 70 Q CA 1.546 57.195 55.803 -0.256 0.000 0.850 70 Q CB -0.688 27.904 28.738 -0.244 0.000 0.901 70 Q HN 0.781 nan 8.270 nan 0.000 0.422 71 A N 0.261 122.962 122.820 -0.198 0.000 2.024 71 A HA -0.171 4.151 4.320 0.003 0.000 0.220 71 A C 1.636 179.213 177.584 -0.012 0.000 1.164 71 A CA 1.124 53.125 52.037 -0.060 0.000 0.643 71 A CB -0.554 18.449 19.000 0.005 0.000 0.806 71 A HN 0.263 nan 8.150 nan 0.000 0.451 72 F N 0.488 120.412 119.950 -0.044 0.000 2.084 72 F HA -0.074 4.454 4.527 0.003 0.000 0.296 72 F C 2.464 178.189 175.800 -0.124 0.000 1.111 72 F CA 1.168 59.127 58.000 -0.068 0.000 1.224 72 F CB -0.802 38.148 39.000 -0.083 0.000 0.991 72 F HN 0.201 nan 8.300 nan 0.000 0.471 73 E N -0.263 119.891 120.200 -0.076 0.000 2.065 73 E HA -0.319 4.032 4.350 0.003 0.000 0.201 73 E C 2.144 178.517 176.600 -0.378 0.000 1.016 73 E CA 1.865 58.047 56.400 -0.365 0.000 0.818 73 E CB -1.443 27.688 29.700 -0.948 0.000 0.749 73 E HN 0.539 nan 8.360 nan 0.000 0.453 74 Y N 1.592 121.549 120.300 -0.573 0.000 2.102 74 Y HA -0.239 4.312 4.550 0.003 0.000 0.280 74 Y C 2.241 178.233 175.900 0.153 0.000 1.178 74 Y CA 1.906 60.078 58.100 0.120 0.000 1.146 74 Y CB -0.398 38.208 38.460 0.242 0.000 0.968 74 Y HN -0.032 nan 8.280 nan 0.000 0.504 75 I N -0.104 120.464 120.570 -0.004 0.000 2.830 75 I HA -0.201 3.970 4.170 0.003 0.000 0.263 75 I C 2.667 178.763 176.117 -0.036 0.000 1.230 75 I CA 0.785 62.021 61.300 -0.108 0.000 1.480 75 I CB -0.486 37.526 38.000 0.019 0.000 1.095 75 I HN 0.230 nan 8.210 nan 0.000 0.455 76 R N 1.357 121.905 120.500 0.080 0.000 2.060 76 R HA -0.109 4.232 4.340 0.003 0.000 0.225 76 R C 1.487 177.860 176.300 0.121 0.000 1.155 76 R CA 1.334 57.505 56.100 0.118 0.000 0.930 76 R CB -0.592 29.826 30.300 0.197 0.000 0.829 76 R HN 0.276 nan 8.270 nan 0.000 0.433 77 Y N 0.918 121.225 120.300 0.011 0.000 2.711 77 Y HA -0.120 4.431 4.550 0.003 0.000 0.359 77 Y C 0.278 176.157 175.900 -0.036 0.000 1.199 77 Y CA 0.599 58.737 58.100 0.063 0.000 1.275 77 Y CB -0.014 38.611 38.460 0.274 0.000 1.235 77 Y HN 0.068 nan 8.280 nan 0.000 0.472 78 K N -0.399 120.004 120.400 0.004 0.000 3.463 78 K HA 0.373 4.695 4.320 0.003 0.000 0.161 78 K C -0.204 176.553 176.600 0.262 0.000 0.980 78 K CA 0.191 56.578 56.287 0.166 0.000 0.911 78 K CB 0.830 33.448 32.500 0.196 0.000 0.679 78 K HN 0.285 nan 8.250 nan 0.000 0.427 79 G N 0.653 109.432 108.800 -0.035 0.000 2.347 79 G HA2 0.215 4.177 3.960 0.003 0.000 0.477 79 G HA3 0.215 4.177 3.960 0.003 0.000 0.477 79 G C -1.964 172.689 174.900 -0.412 0.000 1.349 79 G CA -0.831 44.075 45.100 -0.323 0.000 1.000 79 G HN 0.162 nan 8.290 nan 0.000 0.605 80 I N 0.830 121.172 120.570 -0.379 0.000 2.715 80 I HA 0.486 4.658 4.170 0.003 0.000 0.288 80 I C 0.390 176.438 176.117 -0.115 0.000 1.371 80 I CA -1.249 59.926 61.300 -0.209 0.000 1.056 80 I CB 1.565 39.458 38.000 -0.177 0.000 1.339 80 I HN 0.996 nan 8.210 nan 0.000 0.425 81 M N 5.702 125.335 119.600 0.056 0.000 2.114 81 M HA 0.614 5.096 4.480 0.003 0.000 0.280 81 M C 0.604 176.920 176.300 0.026 0.000 1.209 81 M CA -0.080 55.266 55.300 0.077 0.000 1.044 81 M CB 0.241 32.960 32.600 0.197 0.000 1.404 81 M HN 0.520 nan 8.290 nan 0.000 0.499 82 G N 0.134 108.959 108.800 0.041 0.000 2.509 82 G HA2 0.275 4.237 3.960 0.003 0.000 0.269 82 G HA3 0.275 4.237 3.960 0.003 0.000 0.269 82 G C -0.024 174.906 174.900 0.049 0.000 1.416 82 G CA -0.340 44.771 45.100 0.017 0.000 1.052 82 G HN 0.876 nan 8.290 nan 0.000 0.542 83 E N -0.326 119.899 120.200 0.042 0.000 2.415 83 E HA 0.020 4.371 4.350 0.003 0.000 0.197 83 E C 1.841 178.501 176.600 0.101 0.000 1.007 83 E CA 0.466 56.914 56.400 0.080 0.000 0.890 83 E CB 0.290 30.025 29.700 0.058 0.000 0.891 83 E HN 0.605 nan 8.360 nan 0.000 0.496 84 D N 0.640 121.086 120.400 0.076 0.000 2.309 84 D HA -0.150 4.492 4.640 0.003 0.000 0.212 84 D C 1.453 177.798 176.300 0.075 0.000 0.968 84 D CA 1.652 55.693 54.000 0.068 0.000 0.882 84 D CB -0.052 40.780 40.800 0.053 0.000 0.918 84 D HN 0.253 nan 8.370 nan 0.000 0.503 85 T N -4.942 109.672 114.554 0.101 0.000 3.043 85 T HA 0.125 4.477 4.350 0.003 0.000 0.272 85 T C -0.221 174.568 174.700 0.148 0.000 0.990 85 T CA -0.658 61.500 62.100 0.096 0.000 0.897 85 T CB -0.140 68.779 68.868 0.085 0.000 1.111 85 T HN 0.063 nan 8.240 nan 0.000 0.529 86 Y N 1.617 121.943 120.300 0.044 0.000 2.583 86 Y HA 0.432 4.984 4.550 0.003 0.000 0.303 86 Y C -3.204 172.727 175.900 0.051 0.000 1.108 86 Y CA -3.126 55.004 58.100 0.051 0.000 1.252 86 Y CB 0.989 39.489 38.460 0.067 0.000 1.114 86 Y HN 0.009 nan 8.280 nan 0.000 0.594 87 P HA -0.059 nan 4.420 nan 0.000 0.266 87 P C -0.948 176.491 177.300 0.232 0.000 1.193 87 P CA 0.548 63.772 63.100 0.207 0.000 0.770 87 P CB 0.406 32.187 31.700 0.136 0.000 0.836 88 Y N 3.366 123.706 120.300 0.066 0.000 2.359 88 Y HA 0.130 4.682 4.550 0.003 0.000 0.334 88 Y C 1.168 177.103 175.900 0.059 0.000 1.058 88 Y CA 0.408 58.536 58.100 0.047 0.000 1.244 88 Y CB 0.649 39.149 38.460 0.067 0.000 1.187 88 Y HN 0.243 nan 8.280 nan 0.000 0.510 89 K N 3.694 123.823 120.400 -0.451 0.000 2.412 89 K HA 0.218 4.539 4.320 0.003 0.000 0.202 89 K C 1.057 177.318 176.600 -0.565 0.000 1.102 89 K CA 0.572 56.641 56.287 -0.364 0.000 1.027 89 K CB 0.563 32.971 32.500 -0.154 0.000 0.931 89 K HN 0.993 nan 8.250 nan 0.000 0.557 90 G N 3.361 111.468 108.800 -1.155 0.000 2.283 90 G HA2 -0.298 3.663 3.960 0.003 0.000 0.280 90 G HA3 -0.298 3.663 3.960 0.003 0.000 0.280 90 G C -0.176 174.550 174.900 -0.290 0.000 1.029 90 G CA 1.135 45.767 45.100 -0.778 0.000 0.840 90 G HN 0.462 nan 8.290 nan 0.000 0.505 91 Q N -1.086 118.574 119.800 -0.233 0.000 2.418 91 Q HA 0.516 4.858 4.340 0.003 0.000 0.282 91 Q C -1.758 174.193 176.000 -0.082 0.000 1.044 91 Q CA -1.245 54.489 55.803 -0.115 0.000 0.813 91 Q CB 1.312 29.991 28.738 -0.098 0.000 1.428 91 Q HN 0.012 nan 8.270 nan 0.000 0.402 92 D N 2.635 123.003 120.400 -0.053 0.000 2.356 92 D HA 0.156 4.798 4.640 0.003 0.000 0.272 92 D C -0.742 175.505 176.300 -0.087 0.000 1.337 92 D CA 0.802 54.769 54.000 -0.054 0.000 0.970 92 D CB 0.392 41.167 40.800 -0.043 0.000 1.092 92 D HN 0.310 nan 8.370 nan 0.000 0.516 93 D N 0.570 120.929 120.400 -0.069 0.000 2.595 93 D HA 0.320 4.961 4.640 0.003 0.000 0.268 93 D C -0.021 176.223 176.300 -0.094 0.000 1.181 93 D CA -0.426 53.542 54.000 -0.054 0.000 1.085 93 D CB 0.514 41.332 40.800 0.030 0.000 1.186 93 D HN 0.322 nan 8.370 nan 0.000 0.621 94 H N -1.245 117.864 119.070 0.065 0.000 2.533 94 H HA 0.332 4.890 4.556 0.003 0.000 0.343 94 H C -0.401 174.996 175.328 0.115 0.000 1.160 94 H CA -0.812 55.279 56.048 0.072 0.000 1.218 94 H CB 1.417 31.207 29.762 0.046 0.000 1.566 94 H HN 0.239 nan 8.280 nan 0.000 0.522 95 c N 2.983 121.777 118.600 0.325 0.000 2.592 95 c HA 0.008 4.579 4.570 0.003 0.000 0.408 95 c C 0.626 174.856 174.090 0.234 0.000 1.436 95 c CA 0.246 56.755 56.329 0.300 0.000 1.595 95 c CB -1.349 41.330 42.510 0.282 0.000 2.487 95 c HN 0.800 nan 8.230 nan 0.000 0.610 96 K N 4.937 125.481 120.400 0.240 0.000 2.646 96 K HA 0.148 4.470 4.320 0.003 0.000 0.206 96 K C -0.159 176.484 176.600 0.071 0.000 1.069 96 K CA -0.372 55.898 56.287 -0.028 0.000 1.067 96 K CB 0.253 32.502 32.500 -0.418 0.000 0.807 96 K HN 0.646 nan 8.250 nan 0.000 0.482 97 F N 2.811 122.881 119.950 0.201 0.000 2.538 97 F HA 0.055 4.584 4.527 0.003 0.000 0.371 97 F C -0.183 175.685 175.800 0.114 0.000 1.087 97 F CA 0.137 58.278 58.000 0.236 0.000 1.250 97 F CB 0.462 39.620 39.000 0.263 0.000 1.110 97 F HN 0.045 nan 8.300 nan 0.000 0.570 98 Q N 8.167 127.643 119.800 -0.539 0.000 2.347 98 Q HA 0.336 4.677 4.340 0.003 0.000 0.265 98 Q C -2.306 173.235 176.000 -0.764 0.000 1.024 98 Q CA -2.039 53.425 55.803 -0.565 0.000 0.731 98 Q CB 1.780 30.395 28.738 -0.206 0.000 1.245 98 Q HN 0.452 nan 8.270 nan 0.000 0.472 103 A N 1.419 124.350 122.820 0.184 0.000 2.520 103 A HA 0.389 4.710 4.320 0.003 0.000 0.235 103 A C 0.881 178.456 177.584 -0.015 0.000 1.065 103 A CA 0.762 52.832 52.037 0.056 0.000 0.764 103 A CB -0.374 18.612 19.000 -0.024 0.000 1.002 103 A HN 0.424 nan 8.150 nan 0.000 0.502 104 I N -1.799 118.661 120.570 -0.183 0.000 4.219 104 I HA 0.620 4.792 4.170 0.003 0.000 0.329 104 I C 0.206 176.248 176.117 -0.124 0.000 1.427 104 I CA 0.254 61.535 61.300 -0.033 0.000 1.151 104 I CB 0.042 38.056 38.000 0.024 0.000 1.369 104 I HN 0.616 nan 8.210 nan 0.000 0.521 105 A N 1.210 123.677 122.820 -0.589 0.000 2.540 105 A HA 0.832 5.153 4.320 0.003 0.000 0.297 105 A C -1.659 175.457 177.584 -0.779 0.000 1.056 105 A CA -0.223 51.584 52.037 -0.384 0.000 0.700 105 A CB 1.209 20.097 19.000 -0.186 0.000 1.280 105 A HN 0.191 nan 8.150 nan 0.000 0.398 106 F N 0.510 120.459 119.950 -0.003 0.000 2.599 106 F HA 0.664 5.193 4.527 0.003 0.000 0.311 106 F C -0.160 175.617 175.800 -0.038 0.000 1.076 106 F CA -1.049 56.942 58.000 -0.015 0.000 0.937 106 F CB 2.429 41.420 39.000 -0.014 0.000 1.282 106 F HN 0.301 nan 8.300 nan 0.000 0.460 107 V N 2.302 122.293 119.914 0.128 0.000 2.350 107 V HA 0.253 4.375 4.120 0.003 0.000 0.285 107 V C 0.718 176.809 176.094 -0.004 0.000 1.014 107 V CA -0.732 61.579 62.300 0.017 0.000 0.831 107 V CB 1.499 33.318 31.823 -0.007 0.000 1.000 107 V HN 0.848 nan 8.190 nan 0.000 0.433 108 K N 3.314 123.687 120.400 -0.046 0.000 2.001 108 K HA -0.015 4.307 4.320 0.003 0.000 0.208 108 K C 0.480 177.025 176.600 -0.093 0.000 1.048 108 K CA 1.484 57.730 56.287 -0.068 0.000 0.932 108 K CB 0.261 32.710 32.500 -0.086 0.000 0.715 108 K HN 0.719 nan 8.250 nan 0.000 0.437 109 D N -0.949 119.364 120.400 -0.144 0.000 2.579 109 D HA 0.213 4.854 4.640 0.003 0.000 0.257 109 D C -1.798 174.350 176.300 -0.253 0.000 1.176 109 D CA -0.485 53.415 54.000 -0.166 0.000 0.914 109 D CB 2.484 43.174 40.800 -0.184 0.000 1.431 109 D HN -0.023 nan 8.370 nan 0.000 0.454 110 V N -0.075 119.703 119.914 -0.226 0.000 2.482 110 V HA 0.753 4.875 4.120 0.003 0.000 0.295 110 V C -1.353 174.589 176.094 -0.253 0.000 1.026 110 V CA -0.386 61.739 62.300 -0.292 0.000 0.856 110 V CB 1.067 32.823 31.823 -0.112 0.000 1.001 110 V HN 0.634 nan 8.190 nan 0.000 0.424 111 A N 5.589 128.171 122.820 -0.398 0.000 2.249 111 A HA 0.771 5.093 4.320 0.003 0.000 0.314 111 A C -0.276 177.275 177.584 -0.055 0.000 1.290 111 A CA -0.575 51.303 52.037 -0.266 0.000 0.893 111 A CB 0.232 18.959 19.000 -0.456 0.000 1.165 111 A HN 0.877 nan 8.150 nan 0.000 0.530 112 N N 2.203 120.917 118.700 0.023 0.000 2.422 112 N HA 0.341 5.083 4.740 0.003 0.000 0.266 112 N C -0.512 175.064 175.510 0.109 0.000 1.007 112 N CA -0.183 52.918 53.050 0.084 0.000 0.941 112 N CB 1.235 39.755 38.487 0.056 0.000 1.115 112 N HN 0.613 nan 8.380 nan 0.000 0.492 113 I N 1.495 122.150 120.570 0.142 0.000 2.533 113 I HA -0.029 4.143 4.170 0.003 0.000 0.284 113 I C 0.804 176.972 176.117 0.084 0.000 1.109 113 I CA 0.056 61.429 61.300 0.122 0.000 1.412 113 I CB 0.308 38.376 38.000 0.113 0.000 1.396 113 I HN 0.299 nan 8.210 nan 0.000 0.543 114 T N 7.729 122.327 114.554 0.073 0.000 2.903 114 T HA -0.115 4.237 4.350 0.003 0.000 0.299 114 T C 0.342 175.073 174.700 0.052 0.000 1.041 114 T CA 0.044 62.178 62.100 0.056 0.000 1.138 114 T CB 0.097 68.996 68.868 0.052 0.000 1.040 114 T HN 0.500 nan 8.240 nan 0.000 0.524 115 M N 3.789 123.416 119.600 0.046 0.000 2.338 115 M HA -0.067 4.415 4.480 0.003 0.000 0.360 115 M C 0.884 177.210 176.300 0.042 0.000 1.547 115 M CA 1.104 56.430 55.300 0.043 0.000 1.001 115 M CB -0.751 31.871 32.600 0.037 0.000 2.008 115 M HN 0.931 nan 8.290 nan 0.000 0.464 116 N N 0.995 119.721 118.700 0.045 0.000 2.967 116 N HA -0.206 4.536 4.740 0.003 0.000 0.212 116 N C -0.688 174.847 175.510 0.042 0.000 0.884 116 N CA 0.994 54.070 53.050 0.044 0.000 1.030 116 N CB -0.740 37.771 38.487 0.040 0.000 1.018 116 N HN 0.741 nan 8.380 nan 0.000 0.596 117 D N 1.418 121.844 120.400 0.043 0.000 2.416 117 D HA 0.026 4.668 4.640 0.003 0.000 0.240 117 D C 0.767 177.094 176.300 0.046 0.000 1.250 117 D CA 0.527 54.553 54.000 0.043 0.000 0.967 117 D CB 0.563 41.391 40.800 0.047 0.000 1.059 117 D HN 0.343 nan 8.370 nan 0.000 0.512 118 E N 2.521 122.752 120.200 0.052 0.000 2.230 118 E HA -0.121 4.231 4.350 0.003 0.000 0.192 118 E C 1.217 177.863 176.600 0.077 0.000 0.987 118 E CA 0.246 56.697 56.400 0.085 0.000 0.841 118 E CB 0.439 30.205 29.700 0.110 0.000 0.783 118 E HN 0.355 nan 8.360 nan 0.000 0.481 119 E N 0.606 120.826 120.200 0.033 0.000 2.077 119 E HA -0.179 4.173 4.350 0.003 0.000 0.193 119 E C 1.879 178.482 176.600 0.005 0.000 0.989 119 E CA 1.108 57.515 56.400 0.011 0.000 0.800 119 E CB -0.194 29.525 29.700 0.033 0.000 0.746 119 E HN 0.336 nan 8.360 nan 0.000 0.452 120 A N 0.962 123.797 122.820 0.026 0.000 1.908 120 A HA -0.197 4.125 4.320 0.003 0.000 0.218 120 A C 2.329 179.898 177.584 -0.025 0.000 1.181 120 A CA 1.861 53.904 52.037 0.010 0.000 0.627 120 A CB -0.540 18.490 19.000 0.051 0.000 0.818 120 A HN 0.231 nan 8.150 nan 0.000 0.445 121 M N -0.604 119.013 119.600 0.029 0.000 2.082 121 M HA -0.183 4.299 4.480 0.003 0.000 0.258 121 M C 2.165 178.560 176.300 0.158 0.000 1.069 121 M CA 1.769 57.106 55.300 0.061 0.000 1.102 121 M CB -0.794 31.847 32.600 0.068 0.000 1.336 121 M HN 0.290 nan 8.290 nan 0.000 0.404 122 V N 0.418 120.399 119.914 0.113 0.000 2.295 122 V HA -0.270 3.852 4.120 0.003 0.000 0.246 122 V C 2.352 178.244 176.094 -0.336 0.000 1.049 122 V CA 2.227 64.431 62.300 -0.160 0.000 1.024 122 V CB -0.975 30.554 31.823 -0.491 0.000 0.648 122 V HN 0.552 nan 8.190 nan 0.000 0.447 123 E N 0.791 120.652 120.200 -0.565 0.000 2.023 123 E HA -0.282 4.070 4.350 0.003 0.000 0.196 123 E C 2.267 178.546 176.600 -0.534 0.000 1.003 123 E CA 1.763 57.573 56.400 -0.984 0.000 0.809 123 E CB -0.301 28.996 29.700 -0.671 0.000 0.755 123 E HN 0.491 nan 8.360 nan 0.000 0.449 124 A N 1.060 123.691 122.820 -0.314 0.000 1.903 124 A HA -0.171 4.151 4.320 0.003 0.000 0.219 124 A C 2.268 179.735 177.584 -0.194 0.000 1.191 124 A CA 1.781 53.623 52.037 -0.325 0.000 0.638 124 A CB -0.919 17.826 19.000 -0.424 0.000 0.823 124 A HN 0.252 nan 8.150 nan 0.000 0.451 125 V N 2.059 121.960 119.914 -0.023 0.000 3.494 125 V HA -0.144 3.978 4.120 0.003 0.000 0.272 125 V C 1.645 177.785 176.094 0.077 0.000 1.233 125 V CA 0.492 62.910 62.300 0.197 0.000 1.205 125 V CB -1.397 30.659 31.823 0.390 0.000 0.958 125 V HN 0.454 nan 8.190 nan 0.000 0.495 126 L N -0.657 120.379 121.223 -0.310 0.000 2.251 126 L HA -0.279 4.063 4.340 0.003 0.000 0.226 126 L C 1.946 178.723 176.870 -0.155 0.000 1.103 126 L CA 2.299 56.918 54.840 -0.369 0.000 0.827 126 L CB -1.763 39.838 42.059 -0.764 0.000 0.907 126 L HN 0.427 nan 8.230 nan 0.000 0.449 127 Y N -2.019 118.347 120.300 0.109 0.000 2.382 127 Y HA 0.284 4.835 4.550 0.003 0.000 0.263 127 Y C 1.381 177.390 175.900 0.181 0.000 1.103 127 Y CA -0.529 57.657 58.100 0.144 0.000 1.223 127 Y CB -0.417 38.107 38.460 0.107 0.000 1.124 127 Y HN 0.233 nan 8.280 nan 0.000 0.501 128 N N -1.211 117.587 118.700 0.162 0.000 2.494 128 N HA 0.403 5.145 4.740 0.003 0.000 0.270 128 N C -3.191 172.315 175.510 -0.007 0.000 1.285 128 N CA -2.188 50.848 53.050 -0.023 0.000 0.812 128 N CB 2.357 40.898 38.487 0.091 0.000 1.557 128 N HN -0.288 nan 8.380 nan 0.000 0.487 129 P HA 0.021 nan 4.420 nan 0.000 0.263 129 P C -0.952 176.408 177.300 0.099 0.000 1.195 129 P CA 0.019 63.169 63.100 0.084 0.000 0.762 129 P CB 0.545 32.246 31.700 0.002 0.000 0.799 130 V N 4.379 124.362 119.914 0.116 0.000 2.461 130 V HA 0.112 4.234 4.120 0.003 0.000 0.275 130 V C 0.618 176.846 176.094 0.224 0.000 1.047 130 V CA 0.036 62.418 62.300 0.137 0.000 0.955 130 V CB 1.068 32.906 31.823 0.027 0.000 0.988 130 V HN 0.472 nan 8.190 nan 0.000 0.471 131 S N 6.022 121.869 115.700 0.246 0.000 2.499 131 S HA 0.652 5.124 4.470 0.003 0.000 0.275 131 S C -0.479 174.249 174.600 0.213 0.000 1.257 131 S CA -0.277 58.024 58.200 0.167 0.000 1.050 131 S CB 0.025 63.324 63.200 0.165 0.000 0.937 131 S HN 0.611 nan 8.310 nan 0.000 0.490 132 F N 0.418 120.342 119.950 -0.043 0.000 2.645 132 F HA 0.909 5.437 4.527 0.003 0.000 0.310 132 F C -0.478 175.327 175.800 0.008 0.000 1.102 132 F CA -1.466 56.508 58.000 -0.042 0.000 0.952 132 F CB 0.765 39.684 39.000 -0.135 0.000 1.326 132 F HN 0.541 nan 8.300 nan 0.000 0.456 133 A N 2.031 124.950 122.820 0.165 0.000 2.322 133 A HA 0.978 5.300 4.320 0.003 0.000 0.327 133 A C -1.266 176.527 177.584 0.349 0.000 1.134 133 A CA -0.534 51.560 52.037 0.094 0.000 0.831 133 A CB 1.203 20.225 19.000 0.037 0.000 1.288 133 A HN 1.491 nan 8.150 nan 0.000 0.472 134 F N -1.663 118.296 119.950 0.015 0.000 2.926 134 F HA 0.627 5.156 4.527 0.003 0.000 0.321 134 F C -0.879 174.923 175.800 0.003 0.000 1.168 134 F CA -0.845 57.188 58.000 0.055 0.000 0.890 134 F CB 1.078 40.154 39.000 0.126 0.000 1.357 134 F HN 0.609 nan 8.300 nan 0.000 0.468 135 E N 1.913 122.105 120.200 -0.012 0.000 2.167 135 E HA 0.576 4.928 4.350 0.003 0.000 0.284 135 E C -1.349 175.086 176.600 -0.276 0.000 1.016 135 E CA -0.624 55.696 56.400 -0.134 0.000 0.817 135 E CB 1.540 31.274 29.700 0.056 0.000 1.080 135 E HN 0.600 nan 8.360 nan 0.000 0.397 139 N N 0.390 119.181 118.700 0.152 0.000 2.149 139 N HA -0.185 4.557 4.740 0.003 0.000 0.188 139 N C 1.459 177.079 175.510 0.183 0.000 1.019 139 N CA 2.176 55.303 53.050 0.127 0.000 0.857 139 N CB -0.194 38.343 38.487 0.084 0.000 0.997 139 N HN 0.712 nan 8.380 nan 0.000 0.426 140 D N -0.247 120.291 120.400 0.230 0.000 2.127 140 D HA -0.259 4.383 4.640 0.003 0.000 0.190 140 D C 1.674 178.216 176.300 0.403 0.000 1.000 140 D CA 1.248 55.425 54.000 0.294 0.000 0.839 140 D CB -0.566 40.431 40.800 0.328 0.000 0.955 140 D HN 0.346 nan 8.370 nan 0.000 0.446 141 F N 0.810 120.950 119.950 0.316 0.000 2.202 141 F HA -0.112 4.417 4.527 0.003 0.000 0.301 141 F C 2.049 178.030 175.800 0.302 0.000 1.082 141 F CA 1.132 59.246 58.000 0.191 0.000 1.313 141 F CB -0.269 38.680 39.000 -0.085 0.000 1.024 141 F HN 0.051 nan 8.300 nan 0.000 0.495 142 L N -0.271 121.089 121.223 0.228 0.000 2.079 142 L HA -0.277 4.065 4.340 0.003 0.000 0.210 142 L C 2.288 179.275 176.870 0.195 0.000 1.081 142 L CA 1.675 56.654 54.840 0.233 0.000 0.752 142 L CB -0.857 41.280 42.059 0.131 0.000 0.896 142 L HN 0.234 nan 8.230 nan 0.000 0.433 143 M N -1.435 118.230 119.600 0.108 0.000 2.659 143 M HA -0.053 4.429 4.480 0.003 0.000 0.243 143 M C 0.646 176.915 176.300 -0.052 0.000 1.111 143 M CA 0.140 55.461 55.300 0.036 0.000 1.070 143 M CB -0.671 31.957 32.600 0.047 0.000 1.525 143 M HN 0.058 nan 8.290 nan 0.000 0.517 144 Y N 1.945 122.111 120.300 -0.224 0.000 2.986 144 Y HA -0.211 4.341 4.550 0.003 0.000 0.342 144 Y C 1.257 176.874 175.900 -0.471 0.000 1.275 144 Y CA 1.235 59.130 58.100 -0.341 0.000 1.527 144 Y CB 0.354 38.450 38.460 -0.608 0.000 1.296 144 Y HN 0.084 nan 8.280 nan 0.000 0.628 145 R N 1.913 121.659 120.500 -1.256 0.000 2.769 145 R HA 0.312 4.654 4.340 0.003 0.000 0.191 145 R C -0.817 174.910 176.300 -0.955 0.000 0.881 145 R CA -0.022 55.544 56.100 -0.890 0.000 1.133 145 R CB 0.545 30.568 30.300 -0.460 0.000 1.607 145 R HN 0.657 nan 8.270 nan 0.000 0.613 146 K N -0.850 118.881 120.400 -1.115 0.000 2.685 146 K HA 0.379 4.701 4.320 0.003 0.000 0.290 146 K C -1.412 175.046 176.600 -0.236 0.000 1.018 146 K CA 0.053 56.032 56.287 -0.513 0.000 0.860 146 K CB 1.672 34.021 32.500 -0.253 0.000 1.498 146 K HN 0.267 nan 8.250 nan 0.000 0.390 147 G N 1.131 109.937 108.800 0.009 0.000 2.828 147 G HA2 -0.199 3.763 3.960 0.003 0.000 0.463 147 G HA3 -0.199 3.763 3.960 0.003 0.000 0.463 147 G C -0.439 174.607 174.900 0.244 0.000 1.394 147 G CA -0.349 44.788 45.100 0.062 0.000 0.862 147 G HN 0.550 nan 8.290 nan 0.000 0.540 148 I N 1.153 121.808 120.570 0.142 0.000 2.576 148 I HA 0.161 4.333 4.170 0.003 0.000 0.288 148 I C 0.750 177.071 176.117 0.339 0.000 1.126 148 I CA -0.193 61.243 61.300 0.226 0.000 1.362 148 I CB 0.031 38.124 38.000 0.156 0.000 1.419 148 I HN 0.506 nan 8.210 nan 0.000 0.533 149 Y N 8.074 128.605 120.300 0.384 0.000 2.411 149 Y HA 0.367 4.919 4.550 0.003 0.000 0.333 149 Y C 0.431 176.513 175.900 0.303 0.000 1.186 149 Y CA -0.020 58.325 58.100 0.408 0.000 1.381 149 Y CB 0.740 39.511 38.460 0.519 0.000 1.273 149 Y HN 0.690 nan 8.280 nan 0.000 0.546 150 S N 3.308 118.655 115.700 -0.589 0.000 2.565 150 S HA 0.648 5.120 4.470 0.003 0.000 0.274 150 S C -1.160 173.152 174.600 -0.479 0.000 1.144 150 S CA -0.720 57.251 58.200 -0.382 0.000 0.849 150 S CB 1.385 64.542 63.200 -0.072 0.000 1.103 150 S HN 0.882 nan 8.310 nan 0.000 0.455 151 S N 0.180 115.740 115.700 -0.232 0.000 2.556 151 S HA 0.555 5.026 4.470 0.003 0.000 0.280 151 S C 0.437 175.045 174.600 0.013 0.000 1.141 151 S CA -0.043 58.098 58.200 -0.098 0.000 0.883 151 S CB 1.290 64.454 63.200 -0.060 0.000 1.103 151 S HN 1.344 nan 8.310 nan 0.000 0.453 152 T N 1.144 115.714 114.554 0.026 0.000 3.113 152 T HA 0.076 4.428 4.350 0.003 0.000 0.256 152 T C 1.645 176.383 174.700 0.062 0.000 1.131 152 T CA 0.951 63.077 62.100 0.043 0.000 1.074 152 T CB -0.174 68.714 68.868 0.034 0.000 0.944 152 T HN 0.352 nan 8.240 nan 0.000 0.516 153 S N 1.757 117.504 115.700 0.079 0.000 2.335 153 S HA -0.025 4.446 4.470 0.003 0.000 0.216 153 S C 1.802 176.468 174.600 0.111 0.000 1.032 153 S CA 0.673 58.931 58.200 0.098 0.000 1.000 153 S CB -0.826 62.449 63.200 0.126 0.000 0.928 153 S HN 0.933 nan 8.310 nan 0.000 0.434 154 c N 2.458 121.148 118.600 0.149 0.000 2.775 154 c HA 0.286 4.857 4.570 0.003 0.000 0.391 154 c C 0.945 175.106 174.090 0.118 0.000 1.295 154 c CA -0.976 55.444 56.329 0.152 0.000 2.119 154 c CB -0.792 41.851 42.510 0.222 0.000 2.705 154 c HN 0.629 nan 8.230 nan 0.000 0.710 155 D N 0.183 120.596 120.400 0.020 0.000 2.846 155 D HA -0.218 4.424 4.640 0.003 0.000 0.223 155 D C 0.611 176.916 176.300 0.009 0.000 1.171 155 D CA 1.830 55.837 54.000 0.012 0.000 0.627 155 D CB -0.557 40.248 40.800 0.008 0.000 1.052 155 D HN 0.901 nan 8.370 nan 0.000 0.415 156 K N -1.014 119.392 120.400 0.010 0.000 2.646 156 K HA 0.063 4.385 4.320 0.003 0.000 0.177 156 K C -0.437 176.152 176.600 -0.018 0.000 1.222 156 K CA -0.077 56.210 56.287 0.000 0.000 1.138 156 K CB 0.547 33.054 32.500 0.012 0.000 0.955 156 K HN 0.030 nan 8.250 nan 0.000 0.524 157 V N 1.965 121.871 119.914 -0.013 0.000 2.521 157 V HA 0.230 4.352 4.120 0.003 0.000 0.286 157 V C 0.050 176.103 176.094 -0.068 0.000 1.034 157 V CA -0.199 62.080 62.300 -0.036 0.000 1.045 157 V CB 0.629 32.455 31.823 0.006 0.000 0.974 157 V HN 0.494 nan 8.190 nan 0.000 0.480 158 N N 1.191 119.811 118.700 -0.133 0.000 2.545 158 N HA 0.207 4.949 4.740 0.003 0.000 0.283 158 N C -0.619 174.851 175.510 -0.067 0.000 1.596 158 N CA -0.438 52.558 53.050 -0.090 0.000 0.862 158 N CB -0.061 38.378 38.487 -0.081 0.000 1.422 158 N HN 0.904 nan 8.380 nan 0.000 0.489 159 H N 0.119 119.011 119.070 -0.297 0.000 3.212 159 H HA 0.595 5.153 4.556 0.003 0.000 0.306 159 H C -1.610 173.553 175.328 -0.274 0.000 1.198 159 H CA -0.632 55.225 56.048 -0.318 0.000 1.532 159 H CB 0.641 30.074 29.762 -0.549 0.000 2.133 159 H HN 0.370 nan 8.280 nan 0.000 0.395 160 A N 3.852 126.485 122.820 -0.312 0.000 2.331 160 A HA 0.747 5.069 4.320 0.003 0.000 0.283 160 A C -0.259 176.976 177.584 -0.583 0.000 1.142 160 A CA 0.270 52.107 52.037 -0.333 0.000 0.812 160 A CB 0.289 19.224 19.000 -0.109 0.000 1.074 160 A HN 0.793 nan 8.150 nan 0.000 0.497 161 V N -0.167 119.348 119.914 -0.665 0.000 3.165 161 V HA 0.776 4.898 4.120 0.003 0.000 0.309 161 V C -1.000 174.745 176.094 -0.581 0.000 1.267 161 V CA -1.000 60.910 62.300 -0.649 0.000 1.067 161 V CB 1.532 32.989 31.823 -0.610 0.000 1.082 161 V HN 0.830 nan 8.190 nan 0.000 0.451 162 L N 1.899 122.922 121.223 -0.334 0.000 2.298 162 L HA 0.869 5.211 4.340 0.003 0.000 0.284 162 L C 0.406 177.327 176.870 0.085 0.000 1.013 162 L CA -0.348 54.435 54.840 -0.095 0.000 0.824 162 L CB 0.926 42.971 42.059 -0.024 0.000 1.221 162 L HN 1.090 nan 8.230 nan 0.000 0.418 163 A N 4.607 127.594 122.820 0.280 0.000 2.376 163 A HA 0.452 4.774 4.320 0.003 0.000 0.298 163 A C 0.753 178.488 177.584 0.252 0.000 1.271 163 A CA 0.148 52.336 52.037 0.253 0.000 0.926 163 A CB 0.039 18.965 19.000 -0.125 0.000 1.141 163 A HN 1.064 nan 8.150 nan 0.000 0.539 164 V N 0.819 120.913 119.914 0.300 0.000 3.578 164 V HA 0.652 4.773 4.120 0.003 0.000 0.290 164 V C 0.581 176.883 176.094 0.346 0.000 1.376 164 V CA 0.615 63.134 62.300 0.365 0.000 1.083 164 V CB -0.638 31.400 31.823 0.358 0.000 0.911 164 V HN 1.434 nan 8.190 nan 0.000 0.433 165 G N -0.053 108.931 108.800 0.307 0.000 2.342 165 G HA2 0.560 4.522 3.960 0.003 0.000 0.297 165 G HA3 0.560 4.522 3.960 0.003 0.000 0.297 165 G C -1.693 173.351 174.900 0.240 0.000 1.313 165 G CA -0.110 45.063 45.100 0.122 0.000 0.830 165 G HN 1.052 nan 8.290 nan 0.000 0.506 166 Y N -2.459 117.823 120.300 -0.030 0.000 2.656 166 Y HA 0.885 5.437 4.550 0.003 0.000 0.334 166 Y C 0.421 176.055 175.900 -0.443 0.000 1.179 166 Y CA -0.428 57.499 58.100 -0.289 0.000 1.050 166 Y CB 1.180 39.319 38.460 -0.536 0.000 1.308 166 Y HN 1.719 nan 8.280 nan 0.000 0.456 167 G N 0.820 109.268 108.800 -0.587 0.000 3.262 167 G HA2 0.258 4.220 3.960 0.003 0.000 0.148 167 G HA3 0.258 4.220 3.960 0.003 0.000 0.148 167 G C -0.683 173.717 174.900 -0.834 0.000 1.197 167 G CA -0.336 44.384 45.100 -0.632 0.000 1.469 167 G HN 1.053 nan 8.290 nan 0.000 0.717 168 I N 3.328 123.936 120.570 0.062 0.000 2.749 168 I HA -0.114 4.057 4.170 0.003 0.000 0.137 168 I C -1.817 174.363 176.117 0.105 0.000 0.886 168 I CA -0.128 61.220 61.300 0.079 0.000 2.767 168 I CB -0.805 37.258 38.000 0.104 0.000 0.567 168 I HN 0.204 nan 8.210 nan 0.000 0.352 169 P HA 0.210 nan 4.420 nan 0.000 0.276 169 P C -1.033 176.216 177.300 -0.085 0.000 1.253 169 P CA 0.147 63.169 63.100 -0.130 0.000 0.766 169 P CB 0.616 32.207 31.700 -0.183 0.000 0.845 170 Y N 0.318 120.547 120.300 -0.119 0.000 2.665 170 Y HA 0.763 5.315 4.550 0.003 0.000 0.336 170 Y C -1.309 174.508 175.900 -0.138 0.000 1.085 170 Y CA -1.624 56.434 58.100 -0.070 0.000 1.096 170 Y CB 0.988 39.483 38.460 0.059 0.000 1.301 170 Y HN 0.259 nan 8.280 nan 0.000 0.493 171 W N 1.427 122.856 121.300 0.214 0.000 2.666 171 W HA 0.721 5.383 4.660 0.003 0.000 0.334 171 W C -1.155 175.478 176.519 0.190 0.000 1.051 171 W CA -0.795 56.609 57.345 0.099 0.000 1.224 171 W CB 1.950 31.376 29.460 -0.056 0.000 1.405 171 W HN 0.324 nan 8.180 nan 0.000 0.513 172 I N 4.121 124.962 120.570 0.452 0.000 2.312 172 I HA 0.333 4.505 4.170 0.003 0.000 0.290 172 I C -0.462 175.785 176.117 0.217 0.000 1.008 172 I CA -0.876 60.602 61.300 0.296 0.000 1.226 172 I CB 0.464 38.606 38.000 0.237 0.000 1.371 172 I HN -0.040 nan 8.210 nan 0.000 0.468 173 V N 6.248 126.177 119.914 0.026 0.000 2.604 173 V HA 0.351 4.473 4.120 0.003 0.000 0.305 173 V C -0.050 176.061 176.094 0.028 0.000 1.043 173 V CA -0.971 61.267 62.300 -0.104 0.000 0.888 173 V CB 2.136 33.538 31.823 -0.702 0.000 0.995 173 V HN 0.629 nan 8.190 nan 0.000 0.429 174 K N 3.401 123.781 120.400 -0.033 0.000 2.248 174 K HA 0.351 4.673 4.320 0.003 0.000 0.281 174 K C -0.443 175.982 176.600 -0.292 0.000 1.054 174 K CA -0.383 55.667 56.287 -0.395 0.000 0.903 174 K CB 0.774 33.114 32.500 -0.268 0.000 1.077 174 K HN 0.739 nan 8.250 nan 0.000 0.474 175 N N 0.726 119.249 118.700 -0.296 0.000 2.502 175 N HA 0.199 4.941 4.740 0.003 0.000 0.280 175 N C -0.733 174.539 175.510 -0.396 0.000 1.223 175 N CA -0.449 52.373 53.050 -0.379 0.000 0.966 175 N CB 1.477 39.635 38.487 -0.548 0.000 1.203 175 N HN 0.542 nan 8.380 nan 0.000 0.565 176 S N -0.131 115.270 115.700 -0.498 0.000 2.499 176 S HA 0.303 4.775 4.470 0.003 0.000 0.238 176 S C -0.699 173.798 174.600 -0.172 0.000 1.205 176 S CA -0.702 57.278 58.200 -0.367 0.000 1.203 176 S CB -0.545 62.380 63.200 -0.458 0.000 0.954 176 S HN 0.522 nan 8.310 nan 0.000 0.484 177 W N 1.910 123.031 121.300 -0.298 0.000 2.570 177 W HA 0.625 5.287 4.660 0.003 0.000 0.410 177 W C 0.996 177.455 176.519 -0.100 0.000 0.889 177 W CA -0.682 56.502 57.345 -0.268 0.000 2.386 177 W CB -0.337 28.862 29.460 -0.436 0.000 1.228 177 W HN 0.782 nan 8.180 nan 0.000 0.692 178 G N 2.095 110.951 108.800 0.094 0.000 2.758 178 G HA2 -0.208 3.754 3.960 0.003 0.000 0.686 178 G HA3 -0.208 3.754 3.960 0.003 0.000 0.686 178 G C -1.243 173.754 174.900 0.161 0.000 1.389 178 G CA -0.548 44.613 45.100 0.102 0.000 0.845 178 G HN -0.084 nan 8.290 nan 0.000 0.572 179 P HA -0.018 nan 4.420 nan 0.000 0.242 179 P C 1.041 178.444 177.300 0.173 0.000 1.197 179 P CA 1.010 64.204 63.100 0.156 0.000 0.765 179 P CB 0.313 32.084 31.700 0.119 0.000 0.936 180 Q N -1.751 118.160 119.800 0.186 0.000 2.376 180 Q HA -0.011 4.331 4.340 0.003 0.000 0.206 180 Q C 0.570 176.693 176.000 0.206 0.000 0.921 180 Q CA 0.176 56.075 55.803 0.160 0.000 0.911 180 Q CB 0.011 28.823 28.738 0.123 0.000 1.032 180 Q HN 0.340 nan 8.270 nan 0.000 0.510 181 W N 1.719 123.093 121.300 0.123 0.000 2.261 181 W HA 0.351 5.013 4.660 0.003 0.000 0.323 181 W C 1.066 177.699 176.519 0.191 0.000 1.243 181 W CA 1.368 58.813 57.345 0.166 0.000 1.210 181 W CB 0.412 30.035 29.460 0.272 0.000 1.149 181 W HN 0.410 nan 8.180 nan 0.000 0.562 182 G N 4.552 112.872 108.800 -0.800 0.000 2.594 182 G HA2 -0.351 3.611 3.960 0.003 0.000 0.297 182 G HA3 -0.351 3.611 3.960 0.003 0.000 0.297 182 G C -0.187 174.669 174.900 -0.072 0.000 1.273 182 G CA 0.637 45.390 45.100 -0.578 0.000 0.974 182 G HN 0.717 nan 8.290 nan 0.000 0.552 183 M N 1.905 121.605 119.600 0.167 0.000 2.664 183 M HA 0.324 4.806 4.480 0.003 0.000 0.332 183 M C 0.481 176.949 176.300 0.279 0.000 1.354 183 M CA 0.334 55.744 55.300 0.182 0.000 1.399 183 M CB -0.210 32.519 32.600 0.216 0.000 1.224 183 M HN 0.589 nan 8.290 nan 0.000 0.479 184 N N 1.463 120.292 118.700 0.214 0.000 2.705 184 N HA -0.212 4.529 4.740 0.003 0.000 0.255 184 N C 0.746 176.450 175.510 0.324 0.000 1.008 184 N CA 0.867 54.064 53.050 0.244 0.000 0.742 184 N CB -1.715 36.906 38.487 0.224 0.000 0.906 184 N HN 1.089 nan 8.380 nan 0.000 0.541 185 G N -2.984 106.021 108.800 0.343 0.000 2.253 185 G HA2 -0.376 3.585 3.960 0.003 0.000 0.251 185 G HA3 -0.376 3.585 3.960 0.003 0.000 0.251 185 G C -0.061 174.981 174.900 0.237 0.000 0.998 185 G CA 0.412 45.683 45.100 0.285 0.000 0.621 185 G HN 0.516 nan 8.290 nan 0.000 0.524 186 Y N 0.097 120.621 120.300 0.374 0.000 2.453 186 Y HA 0.675 5.227 4.550 0.003 0.000 0.326 186 Y C 0.361 176.554 175.900 0.487 0.000 1.186 186 Y CA -0.485 57.824 58.100 0.348 0.000 1.200 186 Y CB 1.264 39.841 38.460 0.195 0.000 1.247 186 Y HN 0.467 nan 8.280 nan 0.000 0.482 187 F N 0.234 120.424 119.950 0.400 0.000 2.608 187 F HA 0.718 5.247 4.527 0.003 0.000 0.309 187 F C -2.566 173.342 175.800 0.180 0.000 1.103 187 F CA -1.440 56.632 58.000 0.121 0.000 0.954 187 F CB 0.737 39.616 39.000 -0.203 0.000 1.267 187 F HN 0.116 nan 8.300 nan 0.000 0.444 188 L N 5.122 126.462 121.223 0.196 0.000 2.295 188 L HA 0.622 4.964 4.340 0.003 0.000 0.285 188 L C -0.445 176.635 176.870 0.351 0.000 1.035 188 L CA -0.660 54.285 54.840 0.176 0.000 0.806 188 L CB 1.502 43.595 42.059 0.057 0.000 1.214 188 L HN 0.836 nan 8.230 nan 0.000 0.426 189 I N 1.465 122.242 120.570 0.346 0.000 2.608 189 I HA 0.349 4.521 4.170 0.003 0.000 0.295 189 I C 0.002 176.372 176.117 0.423 0.000 1.049 189 I CA -0.922 60.661 61.300 0.471 0.000 1.063 189 I CB 1.863 40.141 38.000 0.463 0.000 1.248 189 I HN 0.669 nan 8.210 nan 0.000 0.424 190 E N 6.714 127.126 120.200 0.353 0.000 2.918 190 E HA -0.163 4.189 4.350 0.003 0.000 0.232 190 E C -0.283 176.433 176.600 0.194 0.000 1.073 190 E CA 0.531 57.072 56.400 0.235 0.000 0.949 190 E CB 0.087 29.890 29.700 0.172 0.000 0.937 190 E HN 0.472 nan 8.360 nan 0.000 0.536 191 R N 3.403 123.925 120.500 0.036 0.000 2.459 191 R HA 0.554 4.896 4.340 0.003 0.000 0.281 191 R C 0.228 176.428 176.300 -0.167 0.000 1.050 191 R CA 0.488 56.441 56.100 -0.245 0.000 1.055 191 R CB 0.726 30.472 30.300 -0.923 0.000 1.045 191 R HN 0.696 nan 8.270 nan 0.000 0.495 199 M N 1.886 121.576 119.600 0.150 0.000 2.327 199 M HA 0.128 4.610 4.480 0.003 0.000 0.353 199 M C 0.725 177.153 176.300 0.214 0.000 1.539 199 M CA 0.943 56.350 55.300 0.177 0.000 1.039 199 M CB -1.155 31.572 32.600 0.211 0.000 1.967 199 M HN 0.458 nan 8.290 nan 0.000 0.459 200 c N 3.436 122.174 118.600 0.231 0.000 4.297 200 c HA -0.110 4.461 4.570 0.003 0.000 0.290 200 c C 1.251 175.503 174.090 0.270 0.000 1.444 200 c CA 0.678 57.178 56.329 0.284 0.000 1.982 200 c CB -2.911 39.873 42.510 0.457 0.000 1.276 200 c HN 1.749 nan 8.230 nan 0.000 0.797 201 G N -0.955 107.962 108.800 0.195 0.000 2.248 201 G HA2 -0.174 3.788 3.960 0.003 0.000 0.263 201 G HA3 -0.174 3.788 3.960 0.003 0.000 0.263 201 G C 0.352 175.363 174.900 0.186 0.000 1.082 201 G CA 0.152 45.350 45.100 0.163 0.000 0.863 201 G HN 0.590 nan 8.290 nan 0.000 0.495 202 L N -0.050 121.254 121.223 0.135 0.000 2.021 202 L HA 0.104 4.446 4.340 0.003 0.000 0.215 202 L C 2.655 179.476 176.870 -0.082 0.000 1.074 202 L CA 3.044 57.875 54.840 -0.014 0.000 0.760 202 L CB -0.486 41.443 42.059 -0.218 0.000 0.889 202 L HN 1.054 nan 8.230 nan 0.000 0.433 203 A N -2.214 120.588 122.820 -0.031 0.000 2.965 203 A HA 0.636 4.958 4.320 0.003 0.000 0.304 203 A C 1.623 179.235 177.584 0.047 0.000 1.214 203 A CA 0.392 52.419 52.037 -0.016 0.000 0.977 203 A CB -0.300 18.689 19.000 -0.019 0.000 1.127 203 A HN 0.233 nan 8.150 nan 0.000 0.572 204 A N -0.583 122.284 122.820 0.078 0.000 1.975 204 A HA 0.195 4.516 4.320 0.003 0.000 0.215 204 A C 1.179 178.804 177.584 0.068 0.000 1.170 204 A CA 1.367 53.448 52.037 0.074 0.000 0.656 204 A CB -0.511 18.540 19.000 0.084 0.000 0.821 204 A HN 1.525 nan 8.150 nan 0.000 0.449 205 C N -2.606 116.744 119.300 0.084 0.000 3.355 205 C HA 0.779 5.241 4.460 0.003 0.000 0.287 205 C C -0.106 174.947 174.990 0.105 0.000 1.036 205 C CA -0.795 58.269 59.018 0.076 0.000 1.246 205 C CB -0.749 27.021 27.740 0.051 0.000 1.754 205 C HN 0.759 nan 8.230 nan 0.000 0.592 206 A N 2.290 125.178 122.820 0.115 0.000 2.354 206 A HA 1.061 5.383 4.320 0.003 0.000 0.321 206 A C -0.025 177.665 177.584 0.177 0.000 1.125 206 A CA 0.230 52.359 52.037 0.154 0.000 0.799 206 A CB 1.657 20.733 19.000 0.125 0.000 1.293 206 A HN 2.222 nan 8.150 nan 0.000 0.452 207 S N -0.742 115.107 115.700 0.249 0.000 2.636 207 S HA 0.779 5.251 4.470 0.003 0.000 0.268 207 S C -1.202 173.670 174.600 0.452 0.000 1.159 207 S CA -0.458 57.938 58.200 0.326 0.000 0.815 207 S CB 0.921 64.297 63.200 0.292 0.000 1.130 207 S HN 2.038 nan 8.310 nan 0.000 0.471 208 Y N -1.670 118.668 120.300 0.063 0.000 2.597 208 Y HA 0.950 5.502 4.550 0.003 0.000 0.340 208 Y C -3.474 172.100 175.900 -0.542 0.000 1.097 208 Y CA -2.535 55.502 58.100 -0.106 0.000 1.037 208 Y CB 1.011 39.454 38.460 -0.027 0.000 1.305 208 Y HN 0.651 nan 8.280 nan 0.000 0.463 209 P HA 0.559 nan 4.420 nan 0.000 0.287 209 P C -1.103 175.851 177.300 -0.576 0.000 1.290 209 P CA -0.518 61.978 63.100 -1.006 0.000 0.889 209 P CB 2.976 33.910 31.700 -1.277 0.000 1.190 210 I N 2.720 123.006 120.570 -0.474 0.000 2.359 210 I HA 0.251 4.423 4.170 0.003 0.000 0.284 210 I C -1.600 174.399 176.117 -0.196 0.000 1.018 210 I CA -2.657 58.459 61.300 -0.308 0.000 1.173 210 I CB 2.114 39.936 38.000 -0.297 0.000 1.326 210 I HN 0.203 nan 8.210 nan 0.000 0.462 211 P HA 0.381 nan 4.420 nan 0.000 0.338 211 P C -0.310 176.974 177.300 -0.026 0.000 1.417 211 P CA 0.254 63.321 63.100 -0.055 0.000 0.868 211 P CB 0.796 32.471 31.700 -0.041 0.000 2.131 212 V N 0.000 119.905 119.914 -0.015 0.000 2.409 212 V HA 0.000 4.122 4.120 0.003 0.000 0.244 212 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 212 V CB 0.000 31.833 31.823 0.017 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556