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 1uzz_1_C DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET N 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.834 31.823 0.017 0.000 1.184 2 E N 3.064 123.275 120.200 0.018 0.000 2.167 2 E HA 0.649 5.000 4.350 0.001 0.000 0.284 2 E C 0.038 176.646 176.600 0.013 0.000 1.016 2 E CA -0.186 56.237 56.400 0.039 0.000 0.817 2 E CB 1.885 31.625 29.700 0.066 0.000 1.080 2 E HN 1.017 nan 8.360 nan 0.000 0.397 3 T N 0.720 115.280 114.554 0.011 0.000 2.930 3 T HA 0.787 5.137 4.350 0.001 0.000 0.290 3 T C -0.290 174.385 174.700 -0.042 0.000 1.052 3 T CA -0.828 61.238 62.100 -0.057 0.000 1.017 3 T CB 1.461 70.283 68.868 -0.076 0.000 1.137 3 T HN 0.448 nan 8.240 nan 0.000 0.511 4 I N 0.827 121.318 120.570 -0.132 0.000 2.908 4 I HA 0.625 4.795 4.170 0.001 0.000 0.300 4 I C -1.576 174.450 176.117 -0.152 0.000 1.385 4 I CA -0.257 61.026 61.300 -0.030 0.000 1.004 4 I CB 2.063 40.137 38.000 0.123 0.000 1.309 4 I HN 1.278 nan 8.210 nan 0.000 0.449 5 S N 4.591 120.252 115.700 -0.065 0.000 2.611 5 S HA 0.756 5.227 4.470 0.001 0.000 0.270 5 S C -1.335 173.211 174.600 -0.089 0.000 1.131 5 S CA -0.784 57.316 58.200 -0.166 0.000 0.826 5 S CB 1.643 64.746 63.200 -0.162 0.000 1.095 5 S HN 1.037 nan 8.310 nan 0.000 0.461 6 F N -1.746 118.078 119.950 -0.209 0.000 2.713 6 F HA 0.916 5.444 4.527 0.001 0.000 0.311 6 F C -0.765 174.861 175.800 -0.291 0.000 1.141 6 F CA -0.670 57.132 58.000 -0.329 0.000 0.939 6 F CB 1.370 40.022 39.000 -0.579 0.000 1.325 6 F HN 0.909 nan 8.300 nan 0.000 0.453 7 S N 1.105 116.778 115.700 -0.045 0.000 2.652 7 S HA 0.660 5.130 4.470 0.001 0.000 0.273 7 S C -2.118 172.384 174.600 -0.164 0.000 1.172 7 S CA -0.393 57.795 58.200 -0.021 0.000 1.009 7 S CB 0.248 63.426 63.200 -0.037 0.000 1.094 7 S HN 0.571 nan 8.310 nan 0.000 0.471 8 F N 3.797 123.829 119.950 0.137 0.000 2.308 8 F HA 0.287 4.815 4.527 0.001 0.000 0.370 8 F C 1.700 177.422 175.800 -0.130 0.000 1.100 8 F CA -0.596 57.378 58.000 -0.043 0.000 1.108 8 F CB 1.581 40.484 39.000 -0.161 0.000 1.293 8 F HN 0.694 nan 8.300 nan 0.000 0.478 9 S N 1.048 116.773 115.700 0.041 0.000 2.447 9 S HA -0.042 4.428 4.470 0.001 0.000 0.233 9 S C 0.338 174.921 174.600 -0.029 0.000 1.006 9 S CA 0.874 59.087 58.200 0.022 0.000 0.957 9 S CB -0.427 62.785 63.200 0.021 0.000 0.773 9 S HN 0.774 nan 8.310 nan 0.000 0.507 10 E N -1.282 118.848 120.200 -0.117 0.000 2.422 10 E HA 0.515 4.866 4.350 0.001 0.000 0.280 10 E C -1.840 174.576 176.600 -0.307 0.000 1.091 10 E CA -1.148 55.140 56.400 -0.186 0.000 0.849 10 E CB 0.120 29.834 29.700 0.022 0.000 1.353 10 E HN 0.108 nan 8.360 nan 0.000 0.449 11 F N 0.758 120.819 119.950 0.184 0.000 2.443 11 F HA 0.401 4.928 4.527 0.001 0.000 0.335 11 F C 0.228 176.096 175.800 0.114 0.000 1.104 11 F CA -0.674 57.404 58.000 0.130 0.000 1.013 11 F CB 1.880 40.893 39.000 0.022 0.000 1.136 11 F HN 0.481 nan 8.300 nan 0.000 0.470 12 E N 4.712 125.083 120.200 0.286 0.000 2.133 12 E HA 0.396 4.747 4.350 0.001 0.000 0.274 12 E C -2.652 174.037 176.600 0.149 0.000 0.930 12 E CA -2.447 54.064 56.400 0.186 0.000 0.770 12 E CB 1.348 31.143 29.700 0.158 0.000 1.104 12 E HN 0.223 nan 8.360 nan 0.000 0.403 13 P HA 0.010 nan 4.420 nan 0.000 0.266 13 P C 0.271 177.607 177.300 0.060 0.000 1.193 13 P CA 1.088 64.230 63.100 0.070 0.000 0.770 13 P CB 0.508 32.242 31.700 0.056 0.000 0.836 14 G N 0.799 109.622 108.800 0.039 0.000 2.179 14 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 14 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 14 G C 0.492 175.419 174.900 0.046 0.000 1.010 14 G CA -0.271 44.848 45.100 0.031 0.000 0.736 14 G HN 0.687 nan 8.290 nan 0.000 0.513 15 N N 0.144 118.884 118.700 0.066 0.000 2.374 15 N HA 0.081 4.821 4.740 0.001 0.000 0.241 15 N C 1.083 176.631 175.510 0.062 0.000 1.262 15 N CA 0.363 53.474 53.050 0.102 0.000 0.880 15 N CB 0.187 38.764 38.487 0.150 0.000 1.105 15 N HN 0.314 nan 8.380 nan 0.000 0.438 16 N N 0.775 119.518 118.700 0.071 0.000 2.210 16 N HA 0.053 4.794 4.740 0.001 0.000 0.203 16 N C -0.396 175.112 175.510 -0.005 0.000 1.175 16 N CA -0.006 53.057 53.050 0.021 0.000 0.894 16 N CB 0.583 39.078 38.487 0.013 0.000 1.041 16 N HN 0.543 nan 8.380 nan 0.000 0.506 17 D N 0.646 121.084 120.400 0.062 0.000 2.350 17 D HA 0.157 4.797 4.640 0.001 0.000 0.213 17 D C 0.424 176.688 176.300 -0.059 0.000 1.031 17 D CA 0.323 54.326 54.000 0.004 0.000 0.861 17 D CB 1.321 42.257 40.800 0.227 0.000 0.926 17 D HN 0.185 nan 8.370 nan 0.000 0.520 18 L N -0.000 121.218 121.223 -0.008 0.000 2.354 18 L HA 0.362 4.702 4.340 0.001 0.000 0.269 18 L C -0.149 176.676 176.870 -0.075 0.000 1.005 18 L CA -0.495 54.311 54.840 -0.056 0.000 0.819 18 L CB 2.493 44.494 42.059 -0.097 0.000 1.311 18 L HN -0.363 nan 8.230 nan 0.000 0.423 19 T N 3.681 118.191 114.554 -0.073 0.000 2.788 19 T HA 0.441 4.791 4.350 0.001 0.000 0.296 19 T C -0.311 174.348 174.700 -0.068 0.000 1.009 19 T CA -0.505 61.554 62.100 -0.069 0.000 0.949 19 T CB 0.644 69.473 68.868 -0.064 0.000 0.946 19 T HN 0.105 nan 8.240 nan 0.000 0.453 20 L N 4.057 125.234 121.223 -0.076 0.000 2.326 20 L HA 0.478 4.818 4.340 0.001 0.000 0.278 20 L C 0.499 177.325 176.870 -0.073 0.000 1.092 20 L CA 0.057 54.844 54.840 -0.088 0.000 0.810 20 L CB 0.585 42.588 42.059 -0.093 0.000 1.153 20 L HN 0.665 nan 8.230 nan 0.000 0.439 21 Q N 0.930 120.684 119.800 -0.077 0.000 2.397 21 Q HA 0.638 4.978 4.340 0.001 0.000 0.275 21 Q C 0.403 176.352 176.000 -0.085 0.000 1.090 21 Q CA -0.308 55.452 55.803 -0.071 0.000 0.809 21 Q CB 2.733 31.437 28.738 -0.056 0.000 1.362 21 Q HN 0.835 nan 8.270 nan 0.000 0.431 22 G N 1.250 109.999 108.800 -0.084 0.000 2.531 22 G HA2 -0.358 3.603 3.960 0.001 0.000 0.274 22 G HA3 -0.358 3.603 3.960 0.001 0.000 0.274 22 G C 0.449 175.296 174.900 -0.089 0.000 1.159 22 G CA 0.171 45.215 45.100 -0.094 0.000 0.969 22 G HN 0.879 nan 8.290 nan 0.000 0.554 23 A N 0.498 123.262 122.820 -0.094 0.000 2.251 23 A HA 0.713 5.034 4.320 0.001 0.000 0.209 23 A C 1.636 179.172 177.584 -0.079 0.000 1.187 23 A CA 1.653 53.641 52.037 -0.081 0.000 0.823 23 A CB -0.662 18.291 19.000 -0.079 0.000 0.846 23 A HN 2.433 nan 8.150 nan 0.000 0.486 24 A N 0.797 123.561 122.820 -0.095 0.000 2.520 24 A HA 0.485 4.805 4.320 0.001 0.000 0.245 24 A C 0.259 177.780 177.584 -0.104 0.000 1.072 24 A CA 0.398 52.368 52.037 -0.111 0.000 0.761 24 A CB -0.536 18.381 19.000 -0.137 0.000 1.004 24 A HN 1.124 nan 8.150 nan 0.000 0.499 25 I N -0.963 119.543 120.570 -0.107 0.000 3.095 25 I HA 0.717 4.888 4.170 0.001 0.000 0.310 25 I C -1.106 174.948 176.117 -0.105 0.000 1.196 25 I CA -1.244 60.003 61.300 -0.088 0.000 0.985 25 I CB 2.234 40.202 38.000 -0.053 0.000 1.250 25 I HN 0.419 nan 8.210 nan 0.000 0.446 26 I N 2.926 123.453 120.570 -0.071 0.000 2.382 26 I HA 0.275 4.446 4.170 0.001 0.000 0.285 26 I C 0.504 176.628 176.117 0.012 0.000 1.007 26 I CA -0.552 60.722 61.300 -0.044 0.000 1.142 26 I CB 1.959 39.948 38.000 -0.018 0.000 1.289 26 I HN 0.795 nan 8.210 nan 0.000 0.453 27 T N 1.282 115.853 114.554 0.029 0.000 2.802 27 T HA 0.011 4.362 4.350 0.001 0.000 0.305 27 T C 0.871 175.613 174.700 0.070 0.000 1.053 27 T CA -0.098 62.030 62.100 0.047 0.000 1.058 27 T CB 1.312 70.215 68.868 0.057 0.000 0.988 27 T HN 0.701 nan 8.240 nan 0.000 0.539 28 Q N 0.456 120.293 119.800 0.062 0.000 2.224 28 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 28 Q C 2.034 178.083 176.000 0.082 0.000 0.970 28 Q CA 1.421 57.264 55.803 0.066 0.000 0.865 28 Q CB -0.312 28.457 28.738 0.052 0.000 0.922 28 Q HN 0.918 nan 8.270 nan 0.000 0.445 29 S N -1.599 114.156 115.700 0.091 0.000 2.660 29 S HA 0.179 4.649 4.470 0.001 0.000 0.223 29 S C 1.168 175.854 174.600 0.143 0.000 0.963 29 S CA 0.302 58.566 58.200 0.107 0.000 0.932 29 S CB 0.278 63.544 63.200 0.110 0.000 0.775 29 S HN 0.570 nan 8.310 nan 0.000 0.531 30 G N 0.173 109.066 108.800 0.155 0.000 2.147 30 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 30 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 30 G C -0.114 174.970 174.900 0.307 0.000 1.005 30 G CA 0.020 45.249 45.100 0.215 0.000 0.713 30 G HN 0.645 nan 8.290 nan 0.000 0.515 31 V N 0.757 120.811 119.914 0.233 0.000 2.483 31 V HA 0.654 4.775 4.120 0.001 0.000 0.295 31 V C 0.403 176.526 176.094 0.048 0.000 1.035 31 V CA -0.923 61.495 62.300 0.196 0.000 0.896 31 V CB 1.757 33.656 31.823 0.127 0.000 0.986 31 V HN 0.446 nan 8.190 nan 0.000 0.447 32 L N 5.433 126.599 121.223 -0.095 0.000 2.268 32 L HA 0.414 4.754 4.340 0.001 0.000 0.289 32 L C 0.104 176.822 176.870 -0.253 0.000 1.064 32 L CA 0.391 55.009 54.840 -0.370 0.000 0.824 32 L CB 0.715 42.196 42.059 -0.964 0.000 1.202 32 L HN 0.693 nan 8.230 nan 0.000 0.433 33 Q N 5.309 125.009 119.800 -0.165 0.000 2.421 33 Q HA 0.237 4.578 4.340 0.001 0.000 0.242 33 Q C 0.837 176.771 176.000 -0.108 0.000 1.024 33 Q CA -0.240 55.500 55.803 -0.105 0.000 0.891 33 Q CB 1.403 30.110 28.738 -0.051 0.000 1.222 33 Q HN 0.804 nan 8.270 nan 0.000 0.483 34 L N 0.984 122.145 121.223 -0.104 0.000 2.056 34 L HA -0.083 4.257 4.340 0.001 0.000 0.207 34 L C 1.238 178.067 176.870 -0.068 0.000 1.078 34 L CA 1.055 55.828 54.840 -0.112 0.000 0.749 34 L CB -0.284 41.700 42.059 -0.125 0.000 0.901 34 L HN 0.572 nan 8.230 nan 0.000 0.433 35 T N -2.479 112.081 114.554 0.010 0.000 2.855 35 T HA 0.271 4.622 4.350 0.001 0.000 0.281 35 T C -0.253 174.467 174.700 0.034 0.000 1.007 35 T CA -0.923 61.198 62.100 0.035 0.000 1.009 35 T CB 2.198 71.162 68.868 0.161 0.000 0.983 35 T HN -0.029 nan 8.240 nan 0.000 0.455 36 K N 1.864 122.270 120.400 0.010 0.000 2.524 36 K HA 0.075 4.395 4.320 0.001 0.000 0.279 36 K C -0.582 176.041 176.600 0.038 0.000 0.993 36 K CA -0.118 56.173 56.287 0.007 0.000 1.030 36 K CB 0.145 32.636 32.500 -0.015 0.000 0.891 36 K HN 0.501 nan 8.250 nan 0.000 0.488 37 I N 4.829 125.418 120.570 0.031 0.000 2.390 37 I HA 0.120 4.290 4.170 0.001 0.000 0.283 37 I C 0.111 176.254 176.117 0.043 0.000 1.016 37 I CA -0.619 60.709 61.300 0.046 0.000 1.151 37 I CB 0.722 38.745 38.000 0.038 0.000 1.293 37 I HN 0.746 nan 8.210 nan 0.000 0.458 38 N N 4.511 123.246 118.700 0.059 0.000 2.305 38 N HA -0.056 4.685 4.740 0.001 0.000 0.232 38 N C 1.024 176.563 175.510 0.047 0.000 1.274 38 N CA 0.003 53.086 53.050 0.055 0.000 0.870 38 N CB 0.794 39.328 38.487 0.078 0.000 1.105 38 N HN 0.509 nan 8.380 nan 0.000 0.436 39 Q N 0.601 120.424 119.800 0.039 0.000 2.234 39 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 39 Q C 1.204 177.228 176.000 0.039 0.000 0.980 39 Q CA 0.977 56.801 55.803 0.035 0.000 0.869 39 Q CB -0.148 28.608 28.738 0.029 0.000 0.912 39 Q HN 0.611 nan 8.270 nan 0.000 0.436 40 N N -0.463 118.266 118.700 0.048 0.000 2.521 40 N HA -0.050 4.690 4.740 0.001 0.000 0.188 40 N C 0.978 176.518 175.510 0.050 0.000 1.146 40 N CA 1.181 54.261 53.050 0.049 0.000 0.893 40 N CB 0.382 38.904 38.487 0.059 0.000 0.975 40 N HN 0.293 nan 8.380 nan 0.000 0.451 41 G N -0.438 108.392 108.800 0.050 0.000 2.175 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 41 G C -0.117 174.814 174.900 0.052 0.000 0.982 41 G CA 0.286 45.414 45.100 0.047 0.000 0.641 41 G HN 0.250 nan 8.290 nan 0.000 0.527 42 M N 1.400 121.044 119.600 0.073 0.000 2.423 42 M HA 0.434 4.914 4.480 0.001 0.000 0.335 42 M C -2.288 174.085 176.300 0.121 0.000 1.177 42 M CA -3.076 52.283 55.300 0.098 0.000 1.038 42 M CB 0.878 33.571 32.600 0.156 0.000 1.641 42 M HN 0.005 nan 8.290 nan 0.000 0.455 43 P HA 0.292 nan 4.420 nan 0.000 0.276 43 P C -1.149 176.276 177.300 0.209 0.000 1.230 43 P CA -0.247 62.940 63.100 0.145 0.000 0.776 43 P CB 0.636 32.410 31.700 0.124 0.000 0.888 44 A N 4.736 127.663 122.820 0.178 0.000 2.303 44 A HA 0.644 4.965 4.320 0.001 0.000 0.317 44 A C 0.099 177.830 177.584 0.246 0.000 1.149 44 A CA -0.809 51.355 52.037 0.213 0.000 0.822 44 A CB 0.474 19.527 19.000 0.088 0.000 1.131 44 A HN 0.654 nan 8.150 nan 0.000 0.493 45 W N 0.239 121.575 121.300 0.058 0.000 2.089 45 W HA 0.483 5.144 4.660 0.001 0.000 0.362 45 W C -0.334 176.229 176.519 0.073 0.000 1.362 45 W CA -0.207 57.175 57.345 0.063 0.000 1.460 45 W CB -0.573 28.902 29.460 0.025 0.000 1.204 45 W HN 0.835 nan 8.180 nan 0.000 0.657 46 D N 0.106 120.571 120.400 0.108 0.000 2.772 46 D HA -0.218 4.423 4.640 0.001 0.000 0.233 46 D C -0.882 175.314 176.300 -0.174 0.000 1.143 46 D CA 1.435 55.376 54.000 -0.098 0.000 0.700 46 D CB -1.065 39.378 40.800 -0.595 0.000 1.076 46 D HN 0.525 nan 8.370 nan 0.000 0.430 47 S N -0.482 115.171 115.700 -0.078 0.000 2.502 47 S HA 0.745 5.215 4.470 0.001 0.000 0.304 47 S C -0.649 173.887 174.600 -0.108 0.000 1.097 47 S CA -0.277 57.865 58.200 -0.096 0.000 1.045 47 S CB 1.619 64.793 63.200 -0.043 0.000 1.019 47 S HN 0.133 nan 8.310 nan 0.000 0.481 48 T N 3.432 117.900 114.554 -0.143 0.000 2.890 48 T HA 0.704 5.054 4.350 0.001 0.000 0.295 48 T C -0.179 174.432 174.700 -0.148 0.000 0.993 48 T CA -0.646 61.355 62.100 -0.165 0.000 0.979 48 T CB 1.347 70.094 68.868 -0.202 0.000 0.967 48 T HN 0.800 nan 8.240 nan 0.000 0.441 49 G N 2.494 111.203 108.800 -0.151 0.000 2.659 49 G HA2 0.835 4.796 3.960 0.001 0.000 0.296 49 G HA3 0.835 4.796 3.960 0.001 0.000 0.296 49 G C -1.285 173.529 174.900 -0.144 0.000 1.369 49 G CA -1.098 43.921 45.100 -0.135 0.000 0.937 49 G HN 0.781 nan 8.290 nan 0.000 0.485 50 R N -1.071 119.358 120.500 -0.119 0.000 2.752 50 R HA 0.840 5.181 4.340 0.001 0.000 0.271 50 R C -1.306 174.941 176.300 -0.088 0.000 1.026 50 R CA -0.953 55.095 56.100 -0.087 0.000 0.901 50 R CB 1.767 32.061 30.300 -0.011 0.000 1.243 50 R HN 0.537 nan 8.270 nan 0.000 0.463 51 T N 0.760 115.259 114.554 -0.091 0.000 2.893 51 T HA 0.630 4.980 4.350 0.001 0.000 0.293 51 T C -1.359 173.333 174.700 -0.013 0.000 1.027 51 T CA -0.724 61.320 62.100 -0.094 0.000 0.988 51 T CB 0.973 69.727 68.868 -0.190 0.000 1.043 51 T HN 0.439 nan 8.240 nan 0.000 0.461 52 L N 3.693 124.933 121.223 0.028 0.000 2.381 52 L HA 0.536 4.876 4.340 0.001 0.000 0.268 52 L C -0.925 176.003 176.870 0.097 0.000 0.997 52 L CA -1.325 53.551 54.840 0.060 0.000 0.818 52 L CB 1.884 43.945 42.059 0.002 0.000 1.310 52 L HN 0.659 nan 8.230 nan 0.000 0.416 53 Y N 0.903 121.190 120.300 -0.021 0.000 2.425 53 Y HA -0.001 4.549 4.550 0.001 0.000 0.331 53 Y C 1.595 177.440 175.900 -0.091 0.000 1.157 53 Y CA -0.131 57.871 58.100 -0.164 0.000 1.372 53 Y CB 1.348 39.626 38.460 -0.304 0.000 1.253 53 Y HN 0.752 nan 8.280 nan 0.000 0.536 54 T N 1.022 115.175 114.554 -0.668 0.000 3.098 54 T HA 0.026 4.376 4.350 0.001 0.000 0.266 54 T C 0.141 174.619 174.700 -0.369 0.000 1.145 54 T CA 0.755 62.589 62.100 -0.443 0.000 1.092 54 T CB -0.313 68.324 68.868 -0.385 0.000 0.908 54 T HN 0.498 nan 8.240 nan 0.000 0.526 55 K N 2.379 122.522 120.400 -0.429 0.000 2.270 55 K HA 0.446 4.766 4.320 0.001 0.000 0.255 55 K C -2.873 173.823 176.600 0.160 0.000 0.936 55 K CA -2.479 53.773 56.287 -0.059 0.000 0.809 55 K CB 1.934 34.468 32.500 0.057 0.000 1.131 55 K HN 0.078 nan 8.250 nan 0.000 0.427 56 P HA 0.099 nan 4.420 nan 0.000 0.274 56 P C -0.575 176.970 177.300 0.409 0.000 1.231 56 P CA -0.419 62.831 63.100 0.250 0.000 0.790 56 P CB 0.898 32.723 31.700 0.209 0.000 0.951 57 V N 2.677 122.788 119.914 0.328 0.000 2.435 57 V HA 0.185 4.305 4.120 0.001 0.000 0.290 57 V C 0.504 176.637 176.094 0.064 0.000 1.030 57 V CA -0.592 61.845 62.300 0.228 0.000 0.881 57 V CB 0.762 32.664 31.823 0.131 0.000 0.983 57 V HN 0.618 nan 8.190 nan 0.000 0.445 58 H N 3.957 122.760 119.070 -0.445 0.000 2.969 58 H HA 0.261 4.817 4.556 0.001 0.000 0.269 58 H C 0.442 175.535 175.328 -0.391 0.000 1.223 58 H CA -0.655 54.763 56.048 -1.050 0.000 1.400 58 H CB 0.873 29.776 29.762 -1.431 0.000 1.500 58 H HN 0.606 nan 8.280 nan 0.000 0.486 59 I N 5.614 126.148 120.570 -0.060 0.000 2.584 59 I HA -0.061 4.109 4.170 0.001 0.000 0.255 59 I C 0.242 176.496 176.117 0.229 0.000 1.145 59 I CA 0.559 61.949 61.300 0.150 0.000 1.462 59 I CB 0.058 38.232 38.000 0.291 0.000 1.102 59 I HN 0.540 nan 8.210 nan 0.000 0.433 60 W N -0.576 120.626 121.300 -0.164 0.000 3.153 60 W HA 0.458 5.119 4.660 0.001 0.000 0.316 60 W C -1.947 174.481 176.519 -0.153 0.000 1.255 60 W CA -1.496 55.756 57.345 -0.156 0.000 1.192 60 W CB 0.738 30.187 29.460 -0.018 0.000 1.400 60 W HN -0.115 nan 8.180 nan 0.000 0.568 61 D N 2.568 122.914 120.400 -0.090 0.000 2.440 61 D HA 0.277 4.918 4.640 0.001 0.000 0.239 61 D C 1.189 177.461 176.300 -0.046 0.000 1.084 61 D CA -0.417 53.489 54.000 -0.157 0.000 0.843 61 D CB 1.634 42.385 40.800 -0.082 0.000 1.097 61 D HN 0.393 nan 8.370 nan 0.000 0.531 62 M N 2.525 121.950 119.600 -0.292 0.000 2.108 62 M HA -0.182 4.298 4.480 0.001 0.000 0.261 62 M C 1.151 177.501 176.300 0.084 0.000 1.066 62 M CA 1.689 56.962 55.300 -0.045 0.000 1.107 62 M CB 0.001 32.495 32.600 -0.175 0.000 1.356 62 M HN 0.470 nan 8.290 nan 0.000 0.406 63 T N -0.119 114.453 114.554 0.030 0.000 2.652 63 T HA -0.153 4.197 4.350 0.001 0.000 0.267 63 T C 1.702 176.441 174.700 0.064 0.000 1.039 63 T CA 2.314 64.443 62.100 0.049 0.000 1.153 63 T CB -0.814 68.076 68.868 0.036 0.000 0.863 63 T HN 0.657 nan 8.240 nan 0.000 0.428 64 T N -1.545 113.047 114.554 0.063 0.000 3.035 64 T HA 0.391 4.741 4.350 0.001 0.000 0.259 64 T C 1.922 176.673 174.700 0.085 0.000 1.078 64 T CA 0.986 63.123 62.100 0.062 0.000 1.132 64 T CB -0.138 68.756 68.868 0.043 0.000 0.900 64 T HN 0.621 nan 8.240 nan 0.000 0.480 65 G N 1.721 110.602 108.800 0.134 0.000 2.175 65 G HA2 -0.247 3.713 3.960 0.001 0.000 0.244 65 G HA3 -0.247 3.713 3.960 0.001 0.000 0.244 65 G C 0.330 175.325 174.900 0.158 0.000 0.982 65 G CA 0.255 45.460 45.100 0.174 0.000 0.641 65 G HN 1.171 nan 8.290 nan 0.000 0.527 66 T N -1.541 113.081 114.554 0.114 0.000 2.940 66 T HA 0.515 4.865 4.350 0.001 0.000 0.309 66 T C 0.203 174.984 174.700 0.134 0.000 1.056 66 T CA 0.200 62.346 62.100 0.078 0.000 1.137 66 T CB 2.445 71.320 68.868 0.012 0.000 0.976 66 T HN 1.600 nan 8.240 nan 0.000 0.547 67 V N 1.571 121.553 119.914 0.114 0.000 2.709 67 V HA 0.757 4.878 4.120 0.001 0.000 0.308 67 V C -0.081 176.097 176.094 0.140 0.000 1.062 67 V CA -0.745 61.657 62.300 0.170 0.000 0.901 67 V CB 1.381 33.293 31.823 0.149 0.000 1.003 67 V HN 1.450 nan 8.190 nan 0.000 0.425 68 A N 4.601 127.535 122.820 0.190 0.000 2.322 68 A HA 0.810 5.131 4.320 0.001 0.000 0.269 68 A C 0.265 178.024 177.584 0.292 0.000 1.094 68 A CA -0.196 51.958 52.037 0.196 0.000 0.807 68 A CB 0.775 19.891 19.000 0.193 0.000 1.047 68 A HN 1.021 nan 8.150 nan 0.000 0.487 69 S N -0.000 115.809 115.700 0.183 0.000 2.549 69 S HA 0.821 5.292 4.470 0.001 0.000 0.297 69 S C -0.790 173.919 174.600 0.183 0.000 1.115 69 S CA -0.271 57.973 58.200 0.072 0.000 1.059 69 S CB 0.778 63.944 63.200 -0.057 0.000 1.046 69 S HN 0.835 nan 8.310 nan 0.000 0.506 70 F N -0.250 119.772 119.950 0.121 0.000 2.711 70 F HA 0.837 5.364 4.527 0.001 0.000 0.313 70 F C -0.899 174.861 175.800 -0.065 0.000 1.141 70 F CA -1.029 56.953 58.000 -0.029 0.000 0.941 70 F CB 1.274 40.252 39.000 -0.035 0.000 1.349 70 F HN 0.546 nan 8.300 nan 0.000 0.464 71 E N 0.198 120.423 120.200 0.042 0.000 2.366 71 E HA 0.587 4.937 4.350 0.001 0.000 0.278 71 E C -1.976 174.551 176.600 -0.121 0.000 0.923 71 E CA -0.687 55.709 56.400 -0.006 0.000 0.761 71 E CB 2.605 32.253 29.700 -0.087 0.000 1.231 71 E HN 0.961 nan 8.360 nan 0.000 0.443 72 T N 2.276 116.848 114.554 0.031 0.000 2.923 72 T HA 0.600 4.950 4.350 0.001 0.000 0.311 72 T C -1.665 173.141 174.700 0.177 0.000 1.183 72 T CA -0.582 61.584 62.100 0.111 0.000 1.020 72 T CB 0.965 69.931 68.868 0.163 0.000 1.165 72 T HN 0.464 nan 8.240 nan 0.000 0.482 73 R N 2.478 123.162 120.500 0.308 0.000 2.651 73 R HA 0.748 5.088 4.340 0.001 0.000 0.278 73 R C -1.513 175.108 176.300 0.536 0.000 1.010 73 R CA -0.825 55.425 56.100 0.250 0.000 0.896 73 R CB 1.844 32.204 30.300 0.100 0.000 1.211 73 R HN 0.628 nan 8.270 nan 0.000 0.456 74 F N -1.967 118.128 119.950 0.242 0.000 2.693 74 F HA 0.620 5.148 4.527 0.001 0.000 0.309 74 F C -1.160 174.743 175.800 0.173 0.000 1.129 74 F CA -1.002 57.166 58.000 0.280 0.000 0.948 74 F CB 1.753 40.901 39.000 0.246 0.000 1.315 74 F HN 0.200 nan 8.300 nan 0.000 0.447 75 S N 1.988 117.909 115.700 0.367 0.000 2.473 75 S HA 0.811 5.282 4.470 0.001 0.000 0.307 75 S C -1.131 173.733 174.600 0.439 0.000 1.094 75 S CA -0.573 57.755 58.200 0.214 0.000 1.070 75 S CB 1.146 64.480 63.200 0.222 0.000 1.019 75 S HN 0.718 nan 8.310 nan 0.000 0.480 76 F N 0.136 120.223 119.950 0.229 0.000 2.706 76 F HA 0.927 5.454 4.527 0.001 0.000 0.328 76 F C -0.609 175.339 175.800 0.245 0.000 1.123 76 F CA -1.144 56.976 58.000 0.199 0.000 0.978 76 F CB 1.111 40.196 39.000 0.142 0.000 1.404 76 F HN 0.498 nan 8.300 nan 0.000 0.497 77 S N 0.724 116.774 115.700 0.583 0.000 2.543 77 S HA 0.782 5.253 4.470 0.001 0.000 0.271 77 S C -1.595 173.256 174.600 0.418 0.000 1.148 77 S CA -0.700 57.771 58.200 0.453 0.000 0.914 77 S CB 1.292 64.758 63.200 0.445 0.000 1.096 77 S HN 0.824 nan 8.310 nan 0.000 0.471 78 I N 1.795 122.586 120.570 0.370 0.000 2.447 78 I HA 0.460 4.631 4.170 0.001 0.000 0.287 78 I C -0.344 175.848 176.117 0.124 0.000 1.023 78 I CA -0.339 61.071 61.300 0.183 0.000 1.083 78 I CB 1.983 40.119 38.000 0.227 0.000 1.245 78 I HN 0.753 nan 8.210 nan 0.000 0.434 79 E N 5.996 126.218 120.200 0.037 0.000 2.158 79 E HA 0.377 4.727 4.350 0.001 0.000 0.271 79 E C -1.165 175.424 176.600 -0.017 0.000 0.911 79 E CA -0.618 55.795 56.400 0.021 0.000 0.767 79 E CB 1.402 31.112 29.700 0.017 0.000 1.120 79 E HN 0.503 nan 8.360 nan 0.000 0.405 80 Q N 4.996 124.786 119.800 -0.017 0.000 2.456 80 Q HA 0.233 4.573 4.340 0.001 0.000 0.252 80 Q C -1.845 174.092 176.000 -0.106 0.000 1.042 80 Q CA -1.652 54.134 55.803 -0.028 0.000 0.766 80 Q CB 1.739 30.489 28.738 0.019 0.000 1.196 80 Q HN 0.453 nan 8.270 nan 0.000 0.504 81 P HA -0.040 nan 4.420 nan 0.000 0.251 81 P C -0.741 176.227 177.300 -0.553 0.000 1.223 81 P CA 0.558 63.380 63.100 -0.464 0.000 0.796 81 P CB 0.416 31.717 31.700 -0.665 0.000 1.068 82 Y N -0.258 120.050 120.300 0.013 0.000 2.446 82 Y HA 0.309 4.860 4.550 0.000 0.000 0.345 82 Y C 1.893 177.797 175.900 0.005 0.000 0.984 82 Y CA -0.614 57.488 58.100 0.004 0.000 1.058 82 Y CB 1.375 39.833 38.460 -0.003 0.000 1.220 82 Y HN -0.266 nan 8.280 nan 0.000 0.455 83 T N -1.483 113.165 114.554 0.157 0.000 3.037 83 T HA 0.198 4.549 4.350 0.001 0.000 0.252 83 T C 0.205 174.950 174.700 0.074 0.000 1.073 83 T CA -0.045 62.106 62.100 0.085 0.000 1.091 83 T CB -0.021 68.877 68.868 0.051 0.000 0.935 83 T HN 0.673 nan 8.240 nan 0.000 0.488 84 R N 0.915 121.464 120.500 0.081 0.000 2.515 84 R HA 0.590 4.930 4.340 0.001 0.000 0.278 84 R C -3.268 173.010 176.300 -0.037 0.000 1.107 84 R CA -1.833 54.280 56.100 0.022 0.000 0.945 84 R CB 0.725 31.024 30.300 -0.001 0.000 1.219 84 R HN 0.003 nan 8.270 nan 0.000 0.434 85 P HA 0.115 nan 4.420 nan 0.000 0.274 85 P C -0.167 177.160 177.300 0.044 0.000 1.260 85 P CA -0.583 62.497 63.100 -0.034 0.000 0.793 85 P CB 0.821 32.464 31.700 -0.094 0.000 1.048 86 L N 1.199 122.477 121.223 0.091 0.000 2.485 86 L HA 0.144 4.484 4.340 0.001 0.000 0.275 86 L C -1.480 175.495 176.870 0.176 0.000 1.207 86 L CA -1.681 53.246 54.840 0.144 0.000 0.855 86 L CB -0.589 41.588 42.059 0.196 0.000 1.114 86 L HN 0.341 nan 8.230 nan 0.000 0.485 87 P HA 0.164 nan 4.420 nan 0.000 0.269 87 P C -0.871 176.559 177.300 0.217 0.000 1.211 87 P CA -0.125 63.078 63.100 0.173 0.000 0.781 87 P CB 0.988 32.771 31.700 0.139 0.000 0.877 88 A N 0.816 123.746 122.820 0.183 0.000 2.586 88 A HA 0.421 4.741 4.320 0.001 0.000 0.290 88 A C -0.110 177.607 177.584 0.222 0.000 1.086 88 A CA -0.438 51.707 52.037 0.179 0.000 0.665 88 A CB 0.739 19.716 19.000 -0.039 0.000 1.279 88 A HN 0.452 nan 8.150 nan 0.000 0.423 89 D N -0.660 119.867 120.400 0.211 0.000 2.469 89 D HA 0.420 5.060 4.640 0.001 0.000 0.240 89 D C 0.720 177.131 176.300 0.186 0.000 1.087 89 D CA 1.636 55.736 54.000 0.166 0.000 0.876 89 D CB 1.490 42.349 40.800 0.098 0.000 1.160 89 D HN 1.390 nan 8.370 nan 0.000 0.497 90 G N 0.645 109.556 108.800 0.184 0.000 2.369 90 G HA2 0.292 4.253 3.960 0.001 0.000 0.307 90 G HA3 0.292 4.253 3.960 0.001 0.000 0.307 90 G C -1.831 172.989 174.900 -0.134 0.000 1.327 90 G CA -0.576 44.621 45.100 0.161 0.000 0.963 90 G HN 0.118 nan 8.290 nan 0.000 0.590 91 L N -2.135 119.097 121.223 0.015 0.000 2.309 91 L HA 1.029 5.369 4.340 0.001 0.000 0.261 91 L C -0.214 176.701 176.870 0.076 0.000 1.021 91 L CA -1.521 53.276 54.840 -0.071 0.000 0.823 91 L CB 1.775 43.761 42.059 -0.122 0.000 1.366 91 L HN 1.590 nan 8.230 nan 0.000 0.423 92 V N 0.511 120.456 119.914 0.051 0.000 3.147 92 V HA 0.590 4.710 4.120 0.001 0.000 0.299 92 V C -1.875 174.337 176.094 0.196 0.000 1.302 92 V CA -0.496 61.914 62.300 0.183 0.000 1.015 92 V CB 2.200 34.086 31.823 0.105 0.000 1.086 92 V HN 0.893 nan 8.190 nan 0.000 0.437 93 F N 7.884 127.934 119.950 0.167 0.000 2.415 93 F HA 0.885 5.413 4.527 0.001 0.000 0.348 93 F C -0.973 174.974 175.800 0.246 0.000 1.119 93 F CA -1.172 56.880 58.000 0.087 0.000 1.069 93 F CB 1.247 40.359 39.000 0.188 0.000 1.124 93 F HN 0.515 nan 8.300 nan 0.000 0.472 94 F N 4.501 123.968 119.950 -0.804 0.000 2.588 94 F HA 0.833 5.360 4.527 0.001 0.000 0.314 94 F C -1.680 173.683 175.800 -0.729 0.000 1.069 94 F CA -1.905 55.684 58.000 -0.684 0.000 0.931 94 F CB 1.647 40.404 39.000 -0.405 0.000 1.260 94 F HN 0.358 nan 8.300 nan 0.000 0.465 95 M N 2.138 121.499 119.600 -0.397 0.000 2.327 95 M HA 0.762 5.243 4.480 0.001 0.000 0.298 95 M C -0.221 176.044 176.300 -0.059 0.000 1.065 95 M CA -0.387 54.730 55.300 -0.306 0.000 0.916 95 M CB 2.267 34.710 32.600 -0.262 0.000 1.630 95 M HN 1.138 nan 8.290 nan 0.000 0.442 96 G N 2.207 110.999 108.800 -0.013 0.000 2.494 96 G HA2 0.568 4.528 3.960 0.001 0.000 0.308 96 G HA3 0.568 4.528 3.960 0.001 0.000 0.308 96 G C -3.468 171.479 174.900 0.077 0.000 1.263 96 G CA -0.847 44.294 45.100 0.067 0.000 0.840 96 G HN 0.323 nan 8.290 nan 0.000 0.479 97 P HA 0.195 nan 4.420 nan 0.000 0.266 97 P C 0.618 177.956 177.300 0.063 0.000 1.193 97 P CA 0.270 63.419 63.100 0.082 0.000 0.770 97 P CB 0.369 32.111 31.700 0.070 0.000 0.836 98 T N -0.379 114.208 114.554 0.056 0.000 2.828 98 T HA 0.201 4.552 4.350 0.001 0.000 0.290 98 T C 0.304 175.009 174.700 0.008 0.000 1.019 98 T CA -0.709 61.409 62.100 0.030 0.000 1.031 98 T CB 0.109 68.987 68.868 0.016 0.000 1.001 98 T HN 0.361 nan 8.240 nan 0.000 0.531 99 K N -0.693 119.702 120.400 -0.008 0.000 3.069 99 K HA -0.152 4.168 4.320 0.001 0.000 0.267 99 K C 0.476 177.072 176.600 -0.007 0.000 1.082 99 K CA 1.004 57.280 56.287 -0.018 0.000 0.782 99 K CB -2.669 29.813 32.500 -0.031 0.000 1.230 99 K HN 1.088 nan 8.250 nan 0.000 0.488 100 S N 0.119 115.827 115.700 0.014 0.000 2.603 100 S HA 0.528 4.998 4.470 0.001 0.000 0.268 100 S C 0.261 174.863 174.600 0.003 0.000 1.317 100 S CA -0.515 57.696 58.200 0.019 0.000 1.012 100 S CB 1.885 65.123 63.200 0.062 0.000 0.926 100 S HN 0.121 nan 8.310 nan 0.000 0.539 101 K N 1.194 121.580 120.400 -0.024 0.000 2.340 101 K HA 0.557 4.878 4.320 0.001 0.000 0.244 101 K C -2.897 173.654 176.600 -0.082 0.000 0.973 101 K CA -2.484 53.776 56.287 -0.045 0.000 0.828 101 K CB 0.870 33.341 32.500 -0.049 0.000 1.226 101 K HN 0.504 nan 8.250 nan 0.000 0.437 102 P HA 0.021 nan 4.420 nan 0.000 0.264 102 P C -0.577 176.629 177.300 -0.156 0.000 1.193 102 P CA 0.153 63.160 63.100 -0.155 0.000 0.763 102 P CB 0.608 32.222 31.700 -0.143 0.000 0.810 103 A N 4.097 126.796 122.820 -0.201 0.000 2.829 103 A HA 0.261 4.582 4.320 0.001 0.000 0.248 103 A C 0.435 177.935 177.584 -0.140 0.000 1.654 103 A CA -0.312 51.629 52.037 -0.160 0.000 0.860 103 A CB -0.162 18.722 19.000 -0.193 0.000 1.696 103 A HN 0.527 nan 8.150 nan 0.000 0.576 104 Q N -0.241 119.500 119.800 -0.099 0.000 2.386 104 Q HA 0.261 4.601 4.340 0.001 0.000 0.282 104 Q C 0.715 176.696 176.000 -0.031 0.000 1.050 104 Q CA 0.788 56.567 55.803 -0.039 0.000 0.918 104 Q CB 0.249 29.009 28.738 0.037 0.000 1.266 104 Q HN 0.809 nan 8.270 nan 0.000 0.423 105 G N 0.570 109.261 108.800 -0.181 0.000 2.666 105 G HA2 0.277 4.237 3.960 0.001 0.000 0.207 105 G HA3 0.277 4.237 3.960 0.001 0.000 0.207 105 G C -0.618 174.184 174.900 -0.163 0.000 1.481 105 G CA -0.198 44.720 45.100 -0.304 0.000 1.071 105 G HN 0.612 nan 8.290 nan 0.000 0.572 106 Y N -1.383 118.913 120.300 -0.006 0.000 2.892 106 Y HA -0.306 4.245 4.550 0.001 0.000 0.465 106 Y C 2.373 178.236 175.900 -0.062 0.000 1.195 106 Y CA 0.712 58.777 58.100 -0.058 0.000 2.512 106 Y CB -1.611 36.796 38.460 -0.088 0.000 1.230 106 Y HN 0.798 nan 8.280 nan 0.000 0.633 107 G N -1.141 107.716 108.800 0.094 0.000 2.564 107 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 107 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 107 G C 0.759 175.759 174.900 0.168 0.000 1.120 107 G CA 1.308 46.494 45.100 0.143 0.000 0.752 107 G HN 0.533 nan 8.290 nan 0.000 0.558 108 Y N -0.596 119.866 120.300 0.270 0.000 2.466 108 Y HA 0.351 4.901 4.550 0.001 0.000 0.272 108 Y C 1.740 177.676 175.900 0.059 0.000 1.169 108 Y CA -1.167 57.025 58.100 0.153 0.000 1.285 108 Y CB -0.074 38.428 38.460 0.069 0.000 1.078 108 Y HN 0.040 nan 8.280 nan 0.000 0.523 109 L N -0.301 120.994 121.223 0.120 0.000 4.111 109 L HA -0.362 3.979 4.340 0.001 0.000 0.428 109 L C 1.437 178.203 176.870 -0.175 0.000 1.149 109 L CA 0.916 55.737 54.840 -0.032 0.000 0.981 109 L CB -2.019 40.039 42.059 -0.002 0.000 1.914 109 L HN 0.512 nan 8.230 nan 0.000 1.016 110 G N -1.991 106.710 108.800 -0.164 0.000 2.153 110 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 110 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 110 G C 0.471 175.097 174.900 -0.457 0.000 0.994 110 G CA 0.368 45.304 45.100 -0.273 0.000 0.698 110 G HN 0.341 nan 8.290 nan 0.000 0.521 111 V N -1.637 117.958 119.914 -0.531 0.000 3.219 111 V HA 0.461 4.581 4.120 0.001 0.000 0.240 111 V C 0.985 176.487 176.094 -0.987 0.000 1.222 111 V CA 0.979 62.723 62.300 -0.926 0.000 1.181 111 V CB -0.047 31.041 31.823 -1.224 0.000 0.941 111 V HN 0.236 nan 8.190 nan 0.000 0.471 112 F N 0.248 119.980 119.950 -0.364 0.000 2.572 112 F HA 0.442 4.969 4.527 0.001 0.000 0.342 112 F C 1.145 176.733 175.800 -0.353 0.000 1.064 112 F CA -0.581 57.101 58.000 -0.529 0.000 1.008 112 F CB 1.070 39.671 39.000 -0.665 0.000 1.303 112 F HN -0.222 nan 8.300 nan 0.000 0.492 113 N N -0.713 117.960 118.700 -0.045 0.000 2.227 113 N HA 0.122 4.862 4.740 0.001 0.000 0.196 113 N C -0.931 174.228 175.510 -0.584 0.000 1.142 113 N CA -0.028 52.898 53.050 -0.206 0.000 0.887 113 N CB 0.300 38.799 38.487 0.020 0.000 1.022 113 N HN 0.626 nan 8.380 nan 0.000 0.500 114 N N -1.450 116.845 118.700 -0.675 0.000 3.449 114 N HA 0.064 4.804 4.740 0.001 0.000 0.312 114 N C -0.820 174.384 175.510 -0.510 0.000 1.557 114 N CA -0.707 51.917 53.050 -0.710 0.000 0.864 114 N CB 0.415 38.758 38.487 -0.241 0.000 1.799 114 N HN -0.152 nan 8.380 nan 0.000 0.554 115 S N -2.221 113.290 115.700 -0.316 0.000 2.561 115 S HA 0.367 4.838 4.470 0.001 0.000 0.245 115 S C -0.340 174.092 174.600 -0.280 0.000 1.001 115 S CA -0.576 57.328 58.200 -0.493 0.000 1.002 115 S CB -0.690 62.123 63.200 -0.646 0.000 0.805 115 S HN 0.461 nan 8.310 nan 0.000 0.458 116 K N 0.958 121.265 120.400 -0.155 0.000 2.106 116 K HA 0.388 4.709 4.320 0.001 0.000 0.246 116 K C -0.231 176.349 176.600 -0.034 0.000 0.987 116 K CA -0.831 55.412 56.287 -0.073 0.000 0.904 116 K CB 0.535 33.008 32.500 -0.044 0.000 1.071 116 K HN 0.054 nan 8.250 nan 0.000 0.453 117 Q N 2.180 121.965 119.800 -0.025 0.000 2.390 117 Q HA 0.131 4.472 4.340 0.001 0.000 0.249 117 Q C -1.309 174.703 176.000 0.021 0.000 0.996 117 Q CA 0.160 55.965 55.803 0.004 0.000 0.899 117 Q CB 0.957 29.689 28.738 -0.009 0.000 1.216 117 Q HN 0.466 nan 8.270 nan 0.000 0.465 118 D N 2.021 122.463 120.400 0.069 0.000 2.696 118 D HA 0.078 4.719 4.640 0.001 0.000 0.251 118 D C 0.728 177.033 176.300 0.009 0.000 1.188 118 D CA -0.429 53.545 54.000 -0.043 0.000 0.876 118 D CB 0.966 41.601 40.800 -0.275 0.000 1.334 118 D HN 0.366 nan 8.370 nan 0.000 0.540 119 N N 1.431 120.134 118.700 0.006 0.000 2.348 119 N HA -0.165 4.575 4.740 0.001 0.000 0.185 119 N C 1.130 176.658 175.510 0.030 0.000 1.019 119 N CA 0.811 53.885 53.050 0.041 0.000 0.880 119 N CB -0.192 38.312 38.487 0.030 0.000 0.965 119 N HN 0.091 nan 8.380 nan 0.000 0.437 120 S N -0.228 115.434 115.700 -0.063 0.000 2.419 120 S HA -0.088 4.382 4.470 0.001 0.000 0.233 120 S C 1.106 175.678 174.600 -0.046 0.000 1.016 120 S CA 0.619 58.763 58.200 -0.094 0.000 0.974 120 S CB -0.463 62.618 63.200 -0.199 0.000 0.786 120 S HN 0.364 nan 8.310 nan 0.000 0.492 121 Y N 1.424 121.755 120.300 0.052 0.000 2.242 121 Y HA -0.078 4.472 4.550 0.001 0.000 0.291 121 Y C 1.440 177.379 175.900 0.064 0.000 1.137 121 Y CA 0.593 58.734 58.100 0.069 0.000 1.181 121 Y CB -0.729 37.833 38.460 0.170 0.000 0.989 121 Y HN 0.282 nan 8.280 nan 0.000 0.527 122 Q N 0.093 120.035 119.800 0.237 0.000 2.457 122 Q HA -0.199 4.141 4.340 0.001 0.000 0.283 122 Q C -0.584 175.516 176.000 0.166 0.000 1.234 122 Q CA 0.857 56.765 55.803 0.175 0.000 0.877 122 Q CB -2.282 26.544 28.738 0.147 0.000 1.250 122 Q HN 0.259 nan 8.270 nan 0.000 0.481 123 T N 0.584 115.253 114.554 0.192 0.000 2.863 123 T HA 0.662 5.013 4.350 0.001 0.000 0.285 123 T C -0.818 173.968 174.700 0.143 0.000 1.009 123 T CA -0.731 61.444 62.100 0.125 0.000 0.989 123 T CB 1.990 70.863 68.868 0.007 0.000 1.004 123 T HN 0.234 nan 8.240 nan 0.000 0.455 124 L N 2.648 123.928 121.223 0.095 0.000 2.365 124 L HA 0.923 5.264 4.340 0.001 0.000 0.273 124 L C -1.129 175.795 176.870 0.090 0.000 1.000 124 L CA -0.508 54.399 54.840 0.112 0.000 0.819 124 L CB 1.033 43.148 42.059 0.094 0.000 1.284 124 L HN 0.893 nan 8.230 nan 0.000 0.418 125 A N 4.110 127.024 122.820 0.157 0.000 2.609 125 A HA 0.772 5.092 4.320 0.001 0.000 0.291 125 A C -1.814 175.912 177.584 0.236 0.000 1.096 125 A CA -0.456 51.677 52.037 0.160 0.000 0.684 125 A CB 1.904 20.987 19.000 0.139 0.000 1.282 125 A HN 0.390 nan 8.150 nan 0.000 0.412 126 V N 2.017 122.113 119.914 0.304 0.000 2.409 126 V HA 0.439 4.559 4.120 0.001 0.000 0.290 126 V C -0.255 175.905 176.094 0.110 0.000 1.017 126 V CA -0.371 62.064 62.300 0.225 0.000 0.841 126 V CB 1.191 33.234 31.823 0.367 0.000 1.003 126 V HN 1.022 nan 8.190 nan 0.000 0.426 127 E N 3.917 124.077 120.200 -0.066 0.000 2.227 127 E HA 0.709 5.059 4.350 0.001 0.000 0.268 127 E C -1.522 174.808 176.600 -0.449 0.000 0.990 127 E CA -0.759 55.593 56.400 -0.080 0.000 0.856 127 E CB 1.831 31.559 29.700 0.047 0.000 1.159 127 E HN 0.405 nan 8.360 nan 0.000 0.401 128 F N 1.083 121.101 119.950 0.113 0.000 2.686 128 F HA 0.212 4.740 4.527 0.001 0.000 0.365 128 F C -0.373 175.487 175.800 0.100 0.000 1.196 128 F CA -0.950 57.159 58.000 0.180 0.000 1.198 128 F CB 1.126 40.196 39.000 0.117 0.000 1.454 128 F HN 0.421 nan 8.300 nan 0.000 0.539 129 D N 1.308 121.694 120.400 -0.023 0.000 2.348 129 D HA 0.120 4.760 4.640 0.001 0.000 0.253 129 D C 1.108 177.337 176.300 -0.117 0.000 1.161 129 D CA 0.351 54.246 54.000 -0.174 0.000 0.876 129 D CB 1.437 41.861 40.800 -0.626 0.000 1.160 129 D HN 0.548 nan 8.370 nan 0.000 0.459 130 T N 0.671 115.259 114.554 0.058 0.000 3.010 130 T HA 0.189 4.539 4.350 0.001 0.000 0.257 130 T C 0.324 175.114 174.700 0.149 0.000 1.020 130 T CA -0.445 61.709 62.100 0.091 0.000 0.938 130 T CB -0.009 68.959 68.868 0.166 0.000 1.049 130 T HN 0.233 nan 8.240 nan 0.000 0.522 131 F N 1.701 121.651 119.950 -0.001 0.000 2.556 131 F HA 0.656 5.183 4.527 0.001 0.000 0.314 131 F C -0.424 175.341 175.800 -0.058 0.000 1.106 131 F CA -1.223 56.761 58.000 -0.027 0.000 0.911 131 F CB 2.357 41.337 39.000 -0.033 0.000 1.190 131 F HN -0.073 nan 8.300 nan 0.000 0.448 132 S N 5.056 120.242 115.700 -0.856 0.000 2.473 132 S HA 0.345 4.815 4.470 0.001 0.000 0.312 132 S C -0.347 173.785 174.600 -0.780 0.000 1.087 132 S CA -0.479 57.348 58.200 -0.621 0.000 1.077 132 S CB -0.820 62.097 63.200 -0.472 0.000 1.065 132 S HN 0.743 nan 8.310 nan 0.000 0.510 133 N N 4.816 123.146 118.700 -0.615 0.000 2.347 133 N HA 0.310 5.051 4.740 0.001 0.000 0.253 133 N C -1.742 173.328 175.510 -0.734 0.000 1.274 133 N CA -1.493 51.099 53.050 -0.763 0.000 0.941 133 N CB 0.152 37.610 38.487 -1.716 0.000 1.200 133 N HN 0.237 nan 8.380 nan 0.000 0.514 134 P HA -0.109 nan 4.420 nan 0.000 0.219 134 P C 0.309 177.546 177.300 -0.104 0.000 1.146 134 P CA 1.251 64.226 63.100 -0.208 0.000 0.808 134 P CB 0.002 31.698 31.700 -0.006 0.000 0.779 135 W N -1.439 119.873 121.300 0.021 0.000 3.256 135 W HA 0.268 4.928 4.660 0.001 0.000 0.269 135 W C -0.230 176.286 176.519 -0.004 0.000 1.310 135 W CA -0.296 57.056 57.345 0.013 0.000 1.673 135 W CB -0.864 28.615 29.460 0.031 0.000 1.115 135 W HN -0.226 nan 8.180 nan 0.000 0.686 136 D N 2.838 123.041 120.400 -0.330 0.000 2.294 136 D HA 0.187 4.828 4.640 0.001 0.000 0.250 136 D C -1.960 174.208 176.300 -0.220 0.000 1.058 136 D CA -1.294 52.574 54.000 -0.221 0.000 0.950 136 D CB 1.213 41.840 40.800 -0.288 0.000 1.158 136 D HN -0.173 nan 8.370 nan 0.000 0.453 137 P HA 0.119 nan 4.420 nan 0.000 0.274 137 P C -1.968 175.174 177.300 -0.262 0.000 1.237 137 P CA -1.096 61.850 63.100 -0.256 0.000 0.793 137 P CB 0.619 32.133 31.700 -0.311 0.000 0.977 138 P HA -0.140 nan 4.420 nan 0.000 0.218 138 P C 0.145 177.349 177.300 -0.159 0.000 1.148 138 P CA 1.432 64.429 63.100 -0.171 0.000 0.822 138 P CB 0.166 31.791 31.700 -0.124 0.000 0.784 139 Q N 0.021 119.733 119.800 -0.146 0.000 2.332 139 Q HA 0.404 4.744 4.340 0.001 0.000 0.263 139 Q C -0.302 175.673 176.000 -0.042 0.000 0.979 139 Q CA 0.230 55.974 55.803 -0.097 0.000 0.885 139 Q CB 0.907 29.603 28.738 -0.069 0.000 1.218 139 Q HN -0.080 nan 8.270 nan 0.000 0.405 140 V N 3.531 123.421 119.914 -0.040 0.000 2.969 140 V HA 0.504 4.624 4.120 0.001 0.000 0.304 140 V C -2.230 173.774 176.094 -0.151 0.000 1.192 140 V CA -1.524 60.764 62.300 -0.021 0.000 0.962 140 V CB 2.442 34.245 31.823 -0.033 0.000 1.045 140 V HN 0.808 nan 8.190 nan 0.000 0.428 141 P HA 0.449 nan 4.420 nan 0.000 0.276 141 P C -1.530 175.527 177.300 -0.405 0.000 1.261 141 P CA -0.036 62.809 63.100 -0.425 0.000 0.800 141 P CB 0.735 32.010 31.700 -0.709 0.000 1.066 142 H N -1.657 117.313 119.070 -0.167 0.000 3.046 142 H HA 0.464 5.021 4.556 0.001 0.000 0.363 142 H C -0.872 174.643 175.328 0.312 0.000 1.203 142 H CA -0.911 55.199 56.048 0.105 0.000 1.169 142 H CB 0.434 30.216 29.762 0.033 0.000 1.851 142 H HN 0.184 nan 8.280 nan 0.000 0.546 143 I N 1.427 122.230 120.570 0.388 0.000 2.581 143 I HA 0.478 4.648 4.170 0.001 0.000 0.288 143 I C 0.803 176.969 176.117 0.081 0.000 1.047 143 I CA -0.051 61.263 61.300 0.024 0.000 1.374 143 I CB 1.496 39.471 38.000 -0.041 0.000 1.423 143 I HN 0.783 nan 8.210 nan 0.000 0.549 144 G N 5.576 114.350 108.800 -0.043 0.000 2.719 144 G HA2 0.641 4.601 3.960 0.001 0.000 0.298 144 G HA3 0.641 4.601 3.960 0.001 0.000 0.298 144 G C -1.146 173.786 174.900 0.054 0.000 1.411 144 G CA -0.497 44.655 45.100 0.087 0.000 0.991 144 G HN 0.450 nan 8.290 nan 0.000 0.509 145 I N 2.307 122.932 120.570 0.092 0.000 2.307 145 I HA 0.226 4.396 4.170 0.001 0.000 0.289 145 I C -0.906 175.277 176.117 0.111 0.000 1.021 145 I CA -0.703 60.664 61.300 0.111 0.000 1.224 145 I CB 1.456 39.524 38.000 0.112 0.000 1.376 145 I HN 0.248 nan 8.210 nan 0.000 0.470 146 D N 6.875 127.355 120.400 0.134 0.000 2.233 146 D HA 0.342 4.982 4.640 0.001 0.000 0.240 146 D C -0.434 175.949 176.300 0.139 0.000 1.074 146 D CA -0.186 53.885 54.000 0.119 0.000 0.838 146 D CB 2.603 43.511 40.800 0.180 0.000 1.124 146 D HN 0.046 nan 8.370 nan 0.000 0.475 147 V N 3.676 123.639 119.914 0.081 0.000 2.349 147 V HA 0.180 4.300 4.120 0.001 0.000 0.284 147 V C 0.347 176.492 176.094 0.085 0.000 1.014 147 V CA -0.910 61.447 62.300 0.096 0.000 0.826 147 V CB 0.839 32.704 31.823 0.070 0.000 1.009 147 V HN 0.525 nan 8.190 nan 0.000 0.431 148 N N 2.077 120.883 118.700 0.176 0.000 2.693 148 N HA -0.194 4.547 4.740 0.001 0.000 0.249 148 N C -0.006 175.562 175.510 0.098 0.000 1.119 148 N CA 1.609 54.812 53.050 0.253 0.000 0.717 148 N CB -0.527 38.084 38.487 0.206 0.000 1.071 148 N HN 0.867 nan 8.380 nan 0.000 0.555 149 S N -1.280 114.232 115.700 -0.314 0.000 2.565 149 S HA 0.439 4.910 4.470 0.001 0.000 0.274 149 S C 0.227 174.048 174.600 -1.299 0.000 1.144 149 S CA -0.696 57.049 58.200 -0.758 0.000 0.849 149 S CB 0.808 63.823 63.200 -0.308 0.000 1.103 149 S HN 0.012 nan 8.310 nan 0.000 0.455 150 I N 2.551 122.322 120.570 -1.332 0.000 3.251 150 I HA 0.321 4.492 4.170 0.001 0.000 0.277 150 I C 0.800 176.711 176.117 -0.343 0.000 1.268 150 I CA 0.585 61.373 61.300 -0.855 0.000 1.449 150 I CB -0.131 37.480 38.000 -0.649 0.000 1.083 150 I HN 0.518 nan 8.210 nan 0.000 0.464 151 R N 1.473 121.773 120.500 -0.334 0.000 2.608 151 R HA 0.269 4.609 4.340 0.001 0.000 0.277 151 R C 0.239 176.535 176.300 -0.007 0.000 1.341 151 R CA -0.149 55.924 56.100 -0.045 0.000 1.199 151 R CB -0.252 30.017 30.300 -0.052 0.000 1.156 151 R HN 0.209 nan 8.270 nan 0.000 0.558 152 S N 2.602 118.344 115.700 0.071 0.000 2.561 152 S HA -0.064 4.407 4.470 0.001 0.000 0.294 152 S C 1.866 176.501 174.600 0.058 0.000 1.294 152 S CA -0.129 58.116 58.200 0.074 0.000 1.055 152 S CB 0.372 63.652 63.200 0.132 0.000 0.819 152 S HN 0.649 nan 8.310 nan 0.000 0.503 153 I N -1.704 118.898 120.570 0.053 0.000 3.251 153 I HA 0.352 4.522 4.170 0.001 0.000 0.277 153 I C 0.450 176.599 176.117 0.054 0.000 1.268 153 I CA 0.443 61.772 61.300 0.047 0.000 1.449 153 I CB 0.022 38.050 38.000 0.047 0.000 1.083 153 I HN 0.324 nan 8.210 nan 0.000 0.464 154 K N 1.582 122.022 120.400 0.067 0.000 2.557 154 K HA 0.458 4.779 4.320 0.001 0.000 0.257 154 K C -0.843 175.811 176.600 0.089 0.000 0.933 154 K CA -0.158 56.171 56.287 0.069 0.000 0.820 154 K CB 1.735 34.279 32.500 0.072 0.000 1.330 154 K HN 0.297 nan 8.250 nan 0.000 0.432 155 T N 0.294 114.897 114.554 0.082 0.000 2.906 155 T HA 0.693 5.043 4.350 0.001 0.000 0.295 155 T C -1.284 173.484 174.700 0.114 0.000 1.075 155 T CA -0.755 61.415 62.100 0.117 0.000 1.005 155 T CB 1.827 70.724 68.868 0.049 0.000 1.136 155 T HN 0.393 nan 8.240 nan 0.000 0.498 156 Q N 1.204 121.108 119.800 0.173 0.000 2.309 156 Q HA 0.506 4.846 4.340 0.001 0.000 0.254 156 Q C -3.175 172.967 176.000 0.236 0.000 0.938 156 Q CA -1.568 54.343 55.803 0.180 0.000 0.789 156 Q CB 2.155 31.006 28.738 0.187 0.000 1.313 156 Q HN 0.444 nan 8.270 nan 0.000 0.438 157 P HA 0.267 nan 4.420 nan 0.000 0.268 157 P C -1.222 176.141 177.300 0.105 0.000 1.205 157 P CA 0.110 63.287 63.100 0.128 0.000 0.771 157 P CB 0.189 31.930 31.700 0.069 0.000 0.858 158 F N -0.464 119.375 119.950 -0.185 0.000 2.608 158 F HA 0.502 5.030 4.527 0.001 0.000 0.309 158 F C -0.876 174.790 175.800 -0.223 0.000 1.103 158 F CA -1.431 56.182 58.000 -0.645 0.000 0.954 158 F CB 1.460 39.769 39.000 -1.153 0.000 1.267 158 F HN 0.175 nan 8.300 nan 0.000 0.444 159 Q N 3.401 123.223 119.800 0.038 0.000 2.286 159 Q HA 0.450 4.790 4.340 0.001 0.000 0.257 159 Q C -1.303 174.812 176.000 0.193 0.000 0.941 159 Q CA -0.916 54.931 55.803 0.074 0.000 0.912 159 Q CB 1.476 30.312 28.738 0.165 0.000 1.192 159 Q HN 0.899 nan 8.270 nan 0.000 0.410 160 L N 3.861 125.109 121.223 0.042 0.000 2.349 160 L HA 0.222 4.563 4.340 0.001 0.000 0.275 160 L C -0.719 176.127 176.870 -0.039 0.000 1.115 160 L CA 0.472 55.406 54.840 0.156 0.000 0.820 160 L CB 1.184 43.300 42.059 0.095 0.000 1.135 160 L HN 0.634 nan 8.230 nan 0.000 0.445 161 D N 3.577 123.793 120.400 -0.306 0.000 2.485 161 D HA 0.112 4.752 4.640 0.001 0.000 0.229 161 D C -0.407 175.797 176.300 -0.160 0.000 1.101 161 D CA -0.440 53.306 54.000 -0.423 0.000 0.906 161 D CB 0.157 40.389 40.800 -0.946 0.000 1.019 161 D HN 0.497 nan 8.370 nan 0.000 0.516 162 N N 1.679 120.349 118.700 -0.050 0.000 2.132 162 N HA -0.001 4.739 4.740 0.001 0.000 0.280 162 N C 1.392 176.921 175.510 0.032 0.000 1.318 162 N CA 1.756 54.813 53.050 0.013 0.000 0.822 162 N CB 0.241 38.725 38.487 -0.005 0.000 1.058 162 N HN 0.635 nan 8.380 nan 0.000 0.489 163 G N 1.723 110.574 108.800 0.084 0.000 2.180 163 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 163 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 163 G C -0.152 174.820 174.900 0.120 0.000 0.989 163 G CA 0.342 45.502 45.100 0.100 0.000 0.692 163 G HN 0.633 nan 8.290 nan 0.000 0.526 164 Q N -0.387 119.496 119.800 0.137 0.000 2.230 164 Q HA 0.557 4.898 4.340 0.001 0.000 0.248 164 Q C 0.494 176.646 176.000 0.255 0.000 0.915 164 Q CA -0.693 55.202 55.803 0.154 0.000 0.900 164 Q CB 1.876 30.655 28.738 0.068 0.000 1.229 164 Q HN 0.205 nan 8.270 nan 0.000 0.439 165 V N 1.631 121.623 119.914 0.131 0.000 2.470 165 V HA 0.388 4.508 4.120 0.001 0.000 0.276 165 V C 0.127 176.142 176.094 -0.133 0.000 1.040 165 V CA -0.384 61.925 62.300 0.015 0.000 1.008 165 V CB 0.484 32.250 31.823 -0.096 0.000 0.990 165 V HN 0.773 nan 8.190 nan 0.000 0.477 166 A N 5.437 127.926 122.820 -0.551 0.000 2.324 166 A HA 0.727 5.047 4.320 0.001 0.000 0.330 166 A C -0.172 176.955 177.584 -0.761 0.000 1.165 166 A CA -0.805 50.651 52.037 -0.969 0.000 0.813 166 A CB 0.656 18.624 19.000 -1.721 0.000 1.197 166 A HN 0.739 nan 8.150 nan 0.000 0.484 167 N N 0.609 118.986 118.700 -0.537 0.000 2.430 167 N HA 0.545 5.285 4.740 0.001 0.000 0.292 167 N C -1.007 174.233 175.510 -0.451 0.000 1.051 167 N CA -0.215 52.601 53.050 -0.389 0.000 0.917 167 N CB 1.856 40.208 38.487 -0.224 0.000 1.164 167 N HN 0.311 nan 8.380 nan 0.000 0.484 168 V N 1.601 121.198 119.914 -0.529 0.000 2.604 168 V HA 0.516 4.636 4.120 0.001 0.000 0.305 168 V C -0.289 175.604 176.094 -0.336 0.000 1.043 168 V CA -0.764 61.212 62.300 -0.539 0.000 0.888 168 V CB 2.249 33.415 31.823 -1.094 0.000 0.995 168 V HN 0.300 nan 8.190 nan 0.000 0.429 169 V N 5.830 125.660 119.914 -0.141 0.000 2.525 169 V HA 0.558 4.679 4.120 0.001 0.000 0.299 169 V C -0.605 175.512 176.094 0.039 0.000 1.034 169 V CA -0.303 61.969 62.300 -0.047 0.000 0.863 169 V CB 1.793 33.591 31.823 -0.041 0.000 0.999 169 V HN 0.701 nan 8.190 nan 0.000 0.423 170 I N 4.645 125.262 120.570 0.078 0.000 2.436 170 I HA 0.585 4.755 4.170 0.001 0.000 0.289 170 I C -0.421 175.772 176.117 0.128 0.000 1.010 170 I CA -0.530 60.859 61.300 0.149 0.000 1.098 170 I CB 2.010 40.143 38.000 0.222 0.000 1.266 170 I HN 0.500 nan 8.210 nan 0.000 0.434 171 K N 5.486 125.941 120.400 0.091 0.000 2.468 171 K HA 0.444 4.764 4.320 0.001 0.000 0.252 171 K C -2.030 174.530 176.600 -0.067 0.000 0.932 171 K CA -0.714 55.571 56.287 -0.004 0.000 0.794 171 K CB 2.395 34.870 32.500 -0.043 0.000 1.241 171 K HN 0.484 nan 8.250 nan 0.000 0.428 172 Y N 3.032 123.046 120.300 -0.477 0.000 2.350 172 Y HA 0.353 4.903 4.550 0.001 0.000 0.338 172 Y C -1.323 174.322 175.900 -0.425 0.000 0.961 172 Y CA -0.854 56.899 58.100 -0.579 0.000 1.100 172 Y CB 1.421 39.138 38.460 -1.239 0.000 1.179 172 Y HN 0.540 nan 8.280 nan 0.000 0.454 173 D N 5.467 125.343 120.400 -0.874 0.000 2.392 173 D HA 0.328 4.969 4.640 0.001 0.000 0.228 173 D C 0.575 176.333 176.300 -0.904 0.000 1.074 173 D CA 0.015 53.624 54.000 -0.653 0.000 0.838 173 D CB 2.013 42.590 40.800 -0.371 0.000 1.067 173 D HN 0.806 nan 8.370 nan 0.000 0.511 174 A N 2.322 124.759 122.820 -0.638 0.000 1.972 174 A HA -0.189 4.132 4.320 0.001 0.000 0.219 174 A C 2.100 179.551 177.584 -0.222 0.000 1.169 174 A CA 1.808 53.623 52.037 -0.370 0.000 0.635 174 A CB -0.265 18.702 19.000 -0.055 0.000 0.810 174 A HN 0.536 nan 8.150 nan 0.000 0.446 175 S N 0.182 115.767 115.700 -0.192 0.000 2.402 175 S HA -0.126 4.345 4.470 0.001 0.000 0.229 175 S C 1.893 176.419 174.600 -0.123 0.000 1.021 175 S CA 1.616 59.743 58.200 -0.122 0.000 0.974 175 S CB -0.621 62.520 63.200 -0.098 0.000 0.800 175 S HN 0.892 nan 8.310 nan 0.000 0.484 176 S N 0.645 116.240 115.700 -0.175 0.000 2.511 176 S HA 0.329 4.799 4.470 0.001 0.000 0.214 176 S C 0.651 175.171 174.600 -0.133 0.000 0.997 176 S CA -0.026 58.092 58.200 -0.136 0.000 0.908 176 S CB -0.428 62.691 63.200 -0.134 0.000 0.803 176 S HN 0.505 nan 8.310 nan 0.000 0.504 177 K N 0.239 120.508 120.400 -0.218 0.000 3.341 177 K HA -0.117 4.203 4.320 0.001 0.000 0.305 177 K C -0.797 175.784 176.600 -0.032 0.000 1.270 177 K CA 0.773 56.999 56.287 -0.102 0.000 0.897 177 K CB -1.930 30.584 32.500 0.024 0.000 1.264 177 K HN 0.540 nan 8.250 nan 0.000 0.468 178 I N 1.823 122.285 120.570 -0.180 0.000 2.342 178 I HA 0.167 4.337 4.170 0.001 0.000 0.291 178 I C -0.005 176.114 176.117 0.004 0.000 1.010 178 I CA -0.881 60.384 61.300 -0.059 0.000 1.308 178 I CB 0.764 38.715 38.000 -0.082 0.000 1.400 178 I HN -0.021 nan 8.210 nan 0.000 0.488 179 L N 9.175 130.506 121.223 0.181 0.000 2.313 179 L HA 0.674 5.014 4.340 0.001 0.000 0.283 179 L C -0.922 176.035 176.870 0.146 0.000 1.013 179 L CA -0.452 54.543 54.840 0.257 0.000 0.816 179 L CB 1.404 43.649 42.059 0.310 0.000 1.236 179 L HN 0.484 nan 8.230 nan 0.000 0.419 180 L N 3.464 124.759 121.223 0.121 0.000 2.393 180 L HA 1.109 5.449 4.340 0.001 0.000 0.260 180 L C -0.869 176.075 176.870 0.122 0.000 1.002 180 L CA -0.778 54.122 54.840 0.100 0.000 0.818 180 L CB 1.610 43.701 42.059 0.053 0.000 1.369 180 L HN 0.705 nan 8.230 nan 0.000 0.412 181 A N 1.182 124.075 122.820 0.121 0.000 2.475 181 A HA 0.944 5.264 4.320 0.001 0.000 0.301 181 A C -1.379 176.276 177.584 0.118 0.000 1.059 181 A CA -0.670 51.453 52.037 0.143 0.000 0.710 181 A CB 2.031 21.143 19.000 0.187 0.000 1.288 181 A HN 0.738 nan 8.150 nan 0.000 0.408 182 V N 1.808 121.782 119.914 0.100 0.000 2.789 182 V HA 0.632 4.752 4.120 0.001 0.000 0.311 182 V C -0.784 175.335 176.094 0.042 0.000 1.073 182 V CA -0.473 61.870 62.300 0.071 0.000 0.921 182 V CB 1.826 33.663 31.823 0.022 0.000 1.009 182 V HN 0.895 nan 8.190 nan 0.000 0.426 183 L N 4.676 125.929 121.223 0.049 0.000 2.385 183 L HA 0.863 5.203 4.340 0.001 0.000 0.273 183 L C -1.414 175.417 176.870 -0.065 0.000 0.990 183 L CA -0.383 54.414 54.840 -0.072 0.000 0.821 183 L CB 1.921 43.916 42.059 -0.107 0.000 1.279 183 L HN 0.492 nan 8.230 nan 0.000 0.412 184 V N 4.218 124.013 119.914 -0.197 0.000 2.656 184 V HA 0.382 4.503 4.120 0.001 0.000 0.307 184 V C -1.326 174.640 176.094 -0.213 0.000 1.051 184 V CA -0.525 61.694 62.300 -0.135 0.000 0.893 184 V CB 1.909 33.667 31.823 -0.108 0.000 0.999 184 V HN 0.525 nan 8.190 nan 0.000 0.426 185 Y N 5.427 125.706 120.300 -0.036 0.000 2.587 185 Y HA 0.381 4.932 4.550 0.001 0.000 0.328 185 Y C -1.798 174.078 175.900 -0.041 0.000 0.980 185 Y CA -2.361 55.718 58.100 -0.035 0.000 1.272 185 Y CB 1.783 40.269 38.460 0.043 0.000 1.094 185 Y HN 0.500 nan 8.280 nan 0.000 0.503 186 P HA -0.197 nan 4.420 nan 0.000 0.221 186 P C 1.515 178.844 177.300 0.048 0.000 1.145 186 P CA 1.954 65.075 63.100 0.035 0.000 0.795 186 P CB 0.349 32.046 31.700 -0.005 0.000 0.775 187 S N -1.160 114.592 115.700 0.086 0.000 2.368 187 S HA -0.121 4.350 4.470 0.001 0.000 0.224 187 S C 1.985 176.596 174.600 0.019 0.000 1.029 187 S CA 1.623 59.847 58.200 0.040 0.000 0.988 187 S CB -1.254 61.965 63.200 0.031 0.000 0.838 187 S HN 0.276 nan 8.310 nan 0.000 0.462 188 S N -0.273 115.450 115.700 0.039 0.000 2.514 188 S HA 0.539 5.009 4.470 0.001 0.000 0.223 188 S C 1.667 176.284 174.600 0.028 0.000 1.046 188 S CA 0.507 58.717 58.200 0.017 0.000 0.914 188 S CB -0.098 63.102 63.200 -0.001 0.000 0.807 188 S HN 1.490 nan 8.310 nan 0.000 0.497 189 G N 1.290 110.120 108.800 0.049 0.000 2.176 189 G HA2 -0.041 3.920 3.960 0.001 0.000 0.232 189 G HA3 -0.041 3.920 3.960 0.001 0.000 0.232 189 G C 0.252 175.149 174.900 -0.005 0.000 0.986 189 G CA -0.114 44.995 45.100 0.015 0.000 0.643 189 G HN 1.244 nan 8.290 nan 0.000 0.522 190 A N -0.007 122.831 122.820 0.030 0.000 2.462 190 A HA 0.681 5.002 4.320 0.001 0.000 0.243 190 A C 0.336 177.813 177.584 -0.179 0.000 1.076 190 A CA 0.481 52.471 52.037 -0.078 0.000 0.773 190 A CB 0.250 19.294 19.000 0.074 0.000 1.010 190 A HN 0.902 nan 8.150 nan 0.000 0.493 191 I N 1.450 121.772 120.570 -0.414 0.000 2.533 191 I HA 0.441 4.611 4.170 0.001 0.000 0.290 191 I C -1.447 174.353 176.117 -0.528 0.000 1.056 191 I CA -0.372 60.737 61.300 -0.318 0.000 1.057 191 I CB 1.962 39.867 38.000 -0.158 0.000 1.240 191 I HN 0.657 nan 8.210 nan 0.000 0.423 192 Y N 2.671 122.999 120.300 0.047 0.000 2.477 192 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 192 Y C 0.243 176.175 175.900 0.053 0.000 0.981 192 Y CA -0.847 57.298 58.100 0.074 0.000 1.033 192 Y CB 2.456 40.981 38.460 0.108 0.000 1.245 192 Y HN 0.546 nan 8.280 nan 0.000 0.455 193 T N 0.979 115.660 114.554 0.211 0.000 2.906 193 T HA 0.860 5.211 4.350 0.001 0.000 0.295 193 T C -1.300 173.484 174.700 0.140 0.000 1.075 193 T CA -0.708 61.475 62.100 0.139 0.000 1.005 193 T CB 2.081 70.999 68.868 0.084 0.000 1.136 193 T HN 0.749 nan 8.240 nan 0.000 0.498 194 I N 0.693 121.332 120.570 0.114 0.000 2.787 194 I HA 0.700 4.870 4.170 0.001 0.000 0.294 194 I C -1.727 174.445 176.117 0.091 0.000 1.365 194 I CA -0.745 60.617 61.300 0.104 0.000 1.029 194 I CB 1.691 39.755 38.000 0.107 0.000 1.313 194 I HN 1.265 nan 8.210 nan 0.000 0.431 195 A N 4.838 127.707 122.820 0.081 0.000 2.606 195 A HA 0.900 5.220 4.320 0.001 0.000 0.293 195 A C -1.503 176.125 177.584 0.073 0.000 1.082 195 A CA -0.368 51.715 52.037 0.076 0.000 0.685 195 A CB 2.129 21.163 19.000 0.056 0.000 1.284 195 A HN 0.667 nan 8.150 nan 0.000 0.408 196 E N 0.069 120.317 120.200 0.080 0.000 2.409 196 E HA 0.490 4.840 4.350 0.001 0.000 0.280 196 E C -1.727 174.924 176.600 0.085 0.000 1.079 196 E CA -0.628 55.816 56.400 0.075 0.000 0.840 196 E CB 0.935 30.682 29.700 0.079 0.000 1.309 196 E HN 0.518 nan 8.360 nan 0.000 0.447 197 I N 2.090 122.703 120.570 0.072 0.000 2.474 197 I HA 0.394 4.564 4.170 0.001 0.000 0.287 197 I C -0.271 175.907 176.117 0.102 0.000 1.048 197 I CA -0.467 60.880 61.300 0.079 0.000 1.383 197 I CB 0.661 38.690 38.000 0.049 0.000 1.412 197 I HN 0.321 nan 8.210 nan 0.000 0.531 198 V N 5.302 125.309 119.914 0.155 0.000 2.752 198 V HA 0.206 4.327 4.120 0.001 0.000 0.302 198 V C -0.553 175.638 176.094 0.162 0.000 1.133 198 V CA -0.824 61.556 62.300 0.133 0.000 0.919 198 V CB 2.440 34.331 31.823 0.113 0.000 1.026 198 V HN 0.660 nan 8.190 nan 0.000 0.429 199 D N 3.646 124.081 120.400 0.060 0.000 2.485 199 D HA 0.197 4.837 4.640 0.001 0.000 0.229 199 D C 1.228 177.475 176.300 -0.089 0.000 1.101 199 D CA -0.188 53.825 54.000 0.021 0.000 0.906 199 D CB 1.802 42.587 40.800 -0.026 0.000 1.019 199 D HN 0.466 nan 8.370 nan 0.000 0.516 200 V N 2.406 122.246 119.914 -0.123 0.000 2.636 200 V HA -0.255 3.865 4.120 0.001 0.000 0.258 200 V C 1.785 177.621 176.094 -0.430 0.000 1.092 200 V CA 1.342 63.514 62.300 -0.213 0.000 1.110 200 V CB -0.716 30.995 31.823 -0.186 0.000 0.685 200 V HN 0.312 nan 8.190 nan 0.000 0.481 201 K N 0.193 120.216 120.400 -0.628 0.000 2.283 201 K HA -0.059 4.262 4.320 0.001 0.000 0.202 201 K C 2.175 178.365 176.600 -0.684 0.000 1.048 201 K CA 1.558 57.110 56.287 -1.225 0.000 0.948 201 K CB -0.162 31.760 32.500 -0.964 0.000 0.742 201 K HN 0.667 nan 8.250 nan 0.000 0.458 202 Q N -0.243 119.365 119.800 -0.320 0.000 2.384 202 Q HA 0.034 4.374 4.340 0.001 0.000 0.207 202 Q C 1.519 177.487 176.000 -0.054 0.000 0.904 202 Q CA 0.347 56.066 55.803 -0.139 0.000 0.933 202 Q CB 0.736 29.426 28.738 -0.080 0.000 1.077 202 Q HN 0.088 nan 8.270 nan 0.000 0.522 203 V N 0.049 119.926 119.914 -0.061 0.000 2.735 203 V HA 0.091 4.211 4.120 0.001 0.000 0.234 203 V C 0.989 177.141 176.094 0.096 0.000 1.121 203 V CA 0.349 62.665 62.300 0.028 0.000 1.160 203 V CB 0.031 31.869 31.823 0.025 0.000 0.908 203 V HN 0.121 nan 8.190 nan 0.000 0.495 204 L N 2.315 123.604 121.223 0.110 0.000 2.439 204 L HA 0.379 4.719 4.340 0.001 0.000 0.259 204 L C -2.164 174.975 176.870 0.448 0.000 1.129 204 L CA -1.617 53.359 54.840 0.227 0.000 0.803 204 L CB 0.376 42.558 42.059 0.204 0.000 1.161 204 L HN 0.160 nan 8.230 nan 0.000 0.462 205 P HA 0.137 nan 4.420 nan 0.000 0.279 205 P C -0.187 177.307 177.300 0.323 0.000 1.276 205 P CA -0.452 62.858 63.100 0.350 0.000 0.801 205 P CB 0.849 32.671 31.700 0.204 0.000 1.127 206 E N -0.609 119.531 120.200 -0.101 0.000 2.118 206 E HA -0.144 4.207 4.350 0.001 0.000 0.195 206 E C -0.157 176.355 176.600 -0.146 0.000 0.992 206 E CA 1.526 57.632 56.400 -0.491 0.000 0.804 206 E CB -0.091 29.304 29.700 -0.509 0.000 0.741 206 E HN 0.454 nan 8.360 nan 0.000 0.458 207 W N 0.226 121.523 121.300 -0.004 0.000 2.632 207 W HA 0.409 5.069 4.660 0.001 0.000 0.328 207 W C -0.432 176.110 176.519 0.038 0.000 1.044 207 W CA -0.799 56.558 57.345 0.020 0.000 1.225 207 W CB 1.396 30.811 29.460 -0.074 0.000 1.396 207 W HN -0.257 nan 8.180 nan 0.000 0.499 208 V N -0.875 119.194 119.914 0.258 0.000 3.160 208 V HA 0.661 4.782 4.120 0.001 0.000 0.310 208 V C -1.200 174.945 176.094 0.087 0.000 1.181 208 V CA -0.985 61.398 62.300 0.139 0.000 1.047 208 V CB 2.238 34.102 31.823 0.069 0.000 1.068 208 V HN 0.361 nan 8.190 nan 0.000 0.441 209 D N 1.007 121.413 120.400 0.009 0.000 2.252 209 D HA 0.687 5.328 4.640 0.001 0.000 0.245 209 D C -0.421 175.767 176.300 -0.186 0.000 1.009 209 D CA 0.010 53.984 54.000 -0.043 0.000 0.870 209 D CB 2.070 42.850 40.800 -0.033 0.000 1.251 209 D HN 0.998 nan 8.370 nan 0.000 0.460 210 V N -1.136 118.656 119.914 -0.203 0.000 2.667 210 V HA 1.045 5.165 4.120 0.001 0.000 0.308 210 V C 0.266 176.246 176.094 -0.190 0.000 1.048 210 V CA -0.490 61.629 62.300 -0.301 0.000 0.928 210 V CB 1.507 33.192 31.823 -0.231 0.000 1.004 210 V HN 0.613 nan 8.190 nan 0.000 0.444 211 G N 2.228 110.672 108.800 -0.593 0.000 2.600 211 G HA2 0.655 4.615 3.960 0.001 0.000 0.293 211 G HA3 0.655 4.615 3.960 0.001 0.000 0.293 211 G C -1.936 172.574 174.900 -0.649 0.000 1.408 211 G CA -1.009 43.777 45.100 -0.523 0.000 0.782 211 G HN 0.864 nan 8.290 nan 0.000 0.482 212 L N 0.522 121.471 121.223 -0.456 0.000 2.386 212 L HA 0.777 5.118 4.340 0.001 0.000 0.271 212 L C -0.095 176.754 176.870 -0.035 0.000 0.993 212 L CA -0.859 53.763 54.840 -0.364 0.000 0.819 212 L CB 2.216 43.798 42.059 -0.795 0.000 1.294 212 L HN 0.569 nan 8.230 nan 0.000 0.414 213 S N 0.845 116.541 115.700 -0.007 0.000 2.549 213 S HA 0.927 5.397 4.470 0.001 0.000 0.280 213 S C -0.710 173.773 174.600 -0.195 0.000 1.109 213 S CA -0.334 57.799 58.200 -0.111 0.000 0.905 213 S CB 2.062 65.106 63.200 -0.261 0.000 1.081 213 S HN 0.812 nan 8.310 nan 0.000 0.477 214 G N 0.825 109.477 108.800 -0.246 0.000 2.660 214 G HA2 0.843 4.803 3.960 0.001 0.000 0.294 214 G HA3 0.843 4.803 3.960 0.001 0.000 0.294 214 G C -1.406 173.272 174.900 -0.370 0.000 1.369 214 G CA -0.204 44.663 45.100 -0.388 0.000 0.912 214 G HN 1.202 nan 8.290 nan 0.000 0.479 215 A N 0.162 122.699 122.820 -0.472 0.000 2.566 215 A HA 0.887 5.207 4.320 0.001 0.000 0.297 215 A C -0.061 177.464 177.584 -0.097 0.000 1.059 215 A CA -0.029 51.871 52.037 -0.228 0.000 0.691 215 A CB 1.298 20.213 19.000 -0.142 0.000 1.282 215 A HN 1.659 nan 8.150 nan 0.000 0.401 216 T N -0.237 114.353 114.554 0.061 0.000 2.936 216 T HA 0.755 5.106 4.350 0.001 0.000 0.282 216 T C 0.876 175.728 174.700 0.252 0.000 1.003 216 T CA -0.044 62.178 62.100 0.203 0.000 1.005 216 T CB 1.255 70.267 68.868 0.240 0.000 1.097 216 T HN 1.639 nan 8.240 nan 0.000 0.532 217 G N -0.735 108.195 108.800 0.218 0.000 2.712 217 G HA2 0.428 4.388 3.960 0.001 0.000 0.258 217 G HA3 0.428 4.388 3.960 0.001 0.000 0.258 217 G C 0.858 175.889 174.900 0.219 0.000 1.241 217 G CA -0.359 44.809 45.100 0.112 0.000 0.923 217 G HN 1.132 nan 8.290 nan 0.000 0.548 218 A N -0.912 121.766 122.820 -0.238 0.000 2.308 218 A HA 0.337 4.658 4.320 0.001 0.000 0.217 218 A C 0.973 178.606 177.584 0.082 0.000 1.216 218 A CA 0.461 52.299 52.037 -0.331 0.000 0.864 218 A CB -0.190 18.130 19.000 -1.133 0.000 0.902 218 A HN 0.718 nan 8.150 nan 0.000 0.499 219 Q N -0.374 119.379 119.800 -0.078 0.000 2.413 219 Q HA 0.585 4.925 4.340 0.001 0.000 0.276 219 Q C -1.086 174.289 176.000 -1.041 0.000 1.099 219 Q CA -1.158 54.360 55.803 -0.474 0.000 0.814 219 Q CB 1.241 29.771 28.738 -0.347 0.000 1.379 219 Q HN 0.287 nan 8.270 nan 0.000 0.436 220 R N 1.503 121.006 120.500 -1.661 0.000 2.500 220 R HA -0.095 4.246 4.340 0.001 0.000 0.281 220 R C -0.668 175.066 176.300 -0.943 0.000 0.953 220 R CA 0.650 55.699 56.100 -1.752 0.000 1.108 220 R CB -0.273 29.444 30.300 -0.973 0.000 0.901 220 R HN 0.807 nan 8.270 nan 0.000 0.410 221 D N -0.273 119.658 120.400 -0.781 0.000 3.059 221 D HA -0.192 4.448 4.640 0.001 0.000 0.213 221 D C -0.302 175.823 176.300 -0.292 0.000 1.144 221 D CA 1.843 55.524 54.000 -0.532 0.000 0.975 221 D CB -0.866 39.413 40.800 -0.868 0.000 1.125 221 D HN 0.757 nan 8.370 nan 0.000 0.412 222 A N -0.256 122.451 122.820 -0.188 0.000 3.056 222 A HA 0.635 4.956 4.320 0.001 0.000 0.274 222 A C 0.613 178.273 177.584 0.128 0.000 1.661 222 A CA 0.763 52.780 52.037 -0.034 0.000 1.363 222 A CB -0.071 18.863 19.000 -0.110 0.000 1.139 222 A HN 0.430 nan 8.150 nan 0.000 0.598 223 A N 1.579 124.525 122.820 0.211 0.000 2.564 223 A HA 0.930 5.250 4.320 0.001 0.000 0.288 223 A C -0.633 177.085 177.584 0.223 0.000 1.164 223 A CA -0.418 51.773 52.037 0.257 0.000 0.712 223 A CB 1.269 20.448 19.000 0.300 0.000 1.303 223 A HN 0.845 nan 8.150 nan 0.000 0.418 224 E N -0.975 119.316 120.200 0.152 0.000 2.416 224 E HA 0.552 4.902 4.350 0.001 0.000 0.280 224 E C -0.733 175.776 176.600 -0.152 0.000 1.055 224 E CA -0.624 55.773 56.400 -0.004 0.000 0.825 224 E CB 1.004 30.671 29.700 -0.055 0.000 1.312 224 E HN 0.797 nan 8.360 nan 0.000 0.452 225 T N -1.300 113.139 114.554 -0.192 0.000 2.882 225 T HA 0.416 4.766 4.350 0.001 0.000 0.287 225 T C -0.326 174.094 174.700 -0.468 0.000 1.014 225 T CA -0.367 61.630 62.100 -0.172 0.000 1.049 225 T CB 0.457 69.302 68.868 -0.038 0.000 1.001 225 T HN 0.620 nan 8.240 nan 0.000 0.525 226 H N -0.127 118.963 119.070 0.033 0.000 2.597 226 H HA 0.329 4.885 4.556 0.001 0.000 0.225 226 H C -1.034 174.264 175.328 -0.050 0.000 1.422 226 H CA -0.785 55.261 56.048 -0.003 0.000 1.335 226 H CB 0.116 29.851 29.762 -0.046 0.000 1.783 226 H HN 0.577 nan 8.280 nan 0.000 0.513 227 D N 1.190 121.601 120.400 0.019 0.000 2.264 227 D HA 0.321 4.961 4.640 0.001 0.000 0.249 227 D C 0.080 176.258 176.300 -0.204 0.000 1.070 227 D CA -0.339 53.577 54.000 -0.140 0.000 0.912 227 D CB 2.572 43.242 40.800 -0.218 0.000 1.193 227 D HN 0.082 nan 8.370 nan 0.000 0.427 228 V N 2.104 121.840 119.914 -0.296 0.000 2.656 228 V HA 0.174 4.294 4.120 0.001 0.000 0.307 228 V C -0.339 175.725 176.094 -0.049 0.000 1.051 228 V CA -0.627 61.615 62.300 -0.097 0.000 0.893 228 V CB 1.553 33.356 31.823 -0.032 0.000 0.999 228 V HN 0.522 nan 8.190 nan 0.000 0.426 229 Y N 1.438 122.006 120.300 0.446 0.000 2.498 229 Y HA 0.346 4.896 4.550 0.001 0.000 0.259 229 Y C 1.148 177.197 175.900 0.248 0.000 1.086 229 Y CA 0.260 58.583 58.100 0.371 0.000 1.287 229 Y CB 0.772 39.352 38.460 0.201 0.000 1.146 229 Y HN 0.717 nan 8.280 nan 0.000 0.523 230 S N -1.931 114.043 115.700 0.457 0.000 2.552 230 S HA 0.494 4.965 4.470 0.001 0.000 0.272 230 S C -1.980 172.985 174.600 0.610 0.000 1.150 230 S CA -0.746 57.601 58.200 0.245 0.000 0.849 230 S CB 1.932 65.260 63.200 0.213 0.000 1.113 230 S HN 0.185 nan 8.310 nan 0.000 0.458 231 W N 2.640 124.187 121.300 0.413 0.000 3.405 231 W HA 0.685 5.346 4.660 0.001 0.000 0.329 231 W C -1.204 175.713 176.519 0.662 0.000 1.142 231 W CA -0.284 57.418 57.345 0.596 0.000 1.235 231 W CB 1.694 31.555 29.460 0.668 0.000 1.341 231 W HN 1.266 nan 8.180 nan 0.000 0.481 232 S N 4.926 120.909 115.700 0.471 0.000 2.570 232 S HA 0.900 5.370 4.470 0.001 0.000 0.286 232 S C -1.595 172.825 174.600 -0.301 0.000 1.099 232 S CA -0.576 57.647 58.200 0.038 0.000 0.913 232 S CB 2.660 65.891 63.200 0.052 0.000 1.085 232 S HN 0.625 nan 8.310 nan 0.000 0.480 233 F N 1.643 120.968 119.950 -1.043 0.000 2.641 233 F HA 0.634 5.161 4.527 0.001 0.000 0.308 233 F C -1.323 174.105 175.800 -0.620 0.000 1.105 233 F CA -0.298 57.142 58.000 -0.934 0.000 0.964 233 F CB 1.922 40.001 39.000 -1.534 0.000 1.294 233 F HN 0.993 nan 8.300 nan 0.000 0.442 234 H N 3.577 121.951 119.070 -1.159 0.000 3.026 234 H HA 0.760 5.317 4.556 0.001 0.000 0.352 234 H C -2.190 172.708 175.328 -0.716 0.000 1.090 234 H CA -0.243 55.398 56.048 -0.678 0.000 1.268 234 H CB 1.641 31.180 29.762 -0.371 0.000 1.816 234 H HN 1.040 nan 8.280 nan 0.000 0.518 235 A N 3.223 125.671 122.820 -0.620 0.000 2.486 235 A HA 0.606 4.926 4.320 0.001 0.000 0.300 235 A C -1.060 176.417 177.584 -0.179 0.000 1.048 235 A CA -0.241 51.693 52.037 -0.172 0.000 0.696 235 A CB 1.432 20.477 19.000 0.075 0.000 1.278 235 A HN 0.767 nan 8.150 nan 0.000 0.405 236 S N 2.152 117.866 115.700 0.023 0.000 2.672 236 S HA 0.667 5.137 4.470 0.001 0.000 0.291 236 S C -0.953 173.670 174.600 0.038 0.000 1.145 236 S CA -0.652 57.564 58.200 0.025 0.000 1.013 236 S CB 1.498 64.765 63.200 0.111 0.000 1.017 236 S HN 1.261 nan 8.310 nan 0.000 0.487 237 L N 4.436 125.657 121.223 -0.004 0.000 2.319 237 L HA 0.637 4.978 4.340 0.001 0.000 0.281 237 L C -2.696 174.151 176.870 -0.038 0.000 1.005 237 L CA -2.095 52.721 54.840 -0.040 0.000 0.828 237 L CB 1.701 43.668 42.059 -0.153 0.000 1.227 237 L HN 0.497 nan 8.230 nan 0.000 0.415 238 P HA 0.181 nan 4.420 nan 0.000 0.271 238 P C -0.790 176.499 177.300 -0.019 0.000 1.218 238 P CA -0.032 63.062 63.100 -0.011 0.000 0.780 238 P CB 1.351 33.050 31.700 -0.002 0.000 0.901 239 E N 0.216 120.414 120.200 -0.004 0.000 2.232 239 E HA 0.321 4.672 4.350 0.001 0.000 0.264 239 E C 0.686 177.292 176.600 0.011 0.000 0.973 239 E CA -0.203 56.199 56.400 0.003 0.000 0.849 239 E CB 1.103 30.813 29.700 0.017 0.000 1.198 239 E HN 0.697 nan 8.360 nan 0.000 0.407 240 T N -2.604 111.960 114.554 0.017 0.000 12.655 240 T HA -0.371 3.979 4.350 0.001 0.000 0.417 240 T C 0.295 175.007 174.700 0.020 0.000 1.457 240 T CA 1.506 63.617 62.100 0.020 0.000 2.398 240 T CB -2.115 66.764 68.868 0.018 0.000 2.819 240 T HN 1.254 nan 8.240 nan 0.000 0.750 241 N N 0.000 118.710 118.700 0.017 0.000 1.763 241 N HA 0.000 4.740 4.740 0.001 0.000 0.220 241 N CA 0.000 nan 53.050 nan 0.000 0.885 241 N CB 0.000 nan 38.487 nan 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667