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 1m6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPEWDWRSK GAVTKVKDQG McGSCWAFSV TGNVEGQWFL NQGTLLSLSE DATA SEQUENCE QELLDcDKMD KAcMGGLPSN AYSAIKXGGL ETEDDYSYGX HMQScQFSAE DATA SEQUENCE KAKXVYIQDS VELSQNEQKL AAWLAKRGPI SVAINAXXFG MQFYRHGISX DATA SEQUENCE XLcSPLIDHA VLLVGYDVPF WAIKNSWGTD WGEKGYYYLH RGSXXXXGAc DATA SEQUENCE GVNTMASSAV VD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 P HA 0.409 nan 4.420 nan 0.000 0.270 2 P C -1.981 175.430 177.300 0.184 0.000 1.223 2 P CA -0.888 62.283 63.100 0.117 0.000 0.785 2 P CB 0.303 32.105 31.700 0.169 0.000 0.923 3 P HA -0.094 nan 4.420 nan 0.000 0.220 3 P C -0.112 177.254 177.300 0.109 0.000 1.148 3 P CA 1.256 64.415 63.100 0.097 0.000 0.803 3 P CB 0.210 31.929 31.700 0.031 0.000 0.782 4 E N -2.914 117.271 120.200 -0.025 0.000 2.412 4 E HA 0.356 4.705 4.350 -0.001 0.000 0.279 4 E C -1.666 174.711 176.600 -0.371 0.000 0.984 4 E CA -0.988 55.211 56.400 -0.336 0.000 0.788 4 E CB 1.436 31.015 29.700 -0.202 0.000 1.277 4 E HN -0.072 nan 8.360 nan 0.000 0.455 5 W N 1.696 122.445 121.300 -0.918 0.000 3.645 5 W HA 0.371 5.031 4.660 -0.000 0.000 0.285 5 W C -2.304 173.898 176.519 -0.528 0.000 1.266 5 W CA -0.293 56.641 57.345 -0.684 0.000 1.212 5 W CB 2.031 31.076 29.460 -0.691 0.000 1.306 5 W HN 0.867 nan 8.180 nan 0.000 0.552 6 D N 2.306 122.320 120.400 -0.644 0.000 2.966 6 D HA 0.291 4.930 4.640 -0.001 0.000 0.222 6 D C -0.186 175.864 176.300 -0.416 0.000 1.292 6 D CA -0.315 53.506 54.000 -0.299 0.000 0.907 6 D CB 1.234 41.943 40.800 -0.152 0.000 1.621 6 D HN 0.286 nan 8.370 nan 0.000 0.557 7 W N 2.195 123.524 121.300 0.048 0.000 2.800 7 W HA 0.145 4.804 4.660 -0.001 0.000 0.249 7 W C 2.037 178.548 176.519 -0.013 0.000 1.294 7 W CA -0.342 57.041 57.345 0.063 0.000 1.402 7 W CB 0.205 29.788 29.460 0.205 0.000 1.126 7 W HN 0.337 nan 8.180 nan 0.000 0.652 8 R N 0.269 120.859 120.500 0.149 0.000 2.083 8 R HA -0.171 4.169 4.340 -0.001 0.000 0.237 8 R C 2.354 178.654 176.300 0.001 0.000 1.137 8 R CA 1.972 58.112 56.100 0.066 0.000 0.951 8 R CB -0.815 29.486 30.300 0.001 0.000 0.851 8 R HN 0.133 nan 8.270 nan 0.000 0.434 9 S N 0.297 115.962 115.700 -0.058 0.000 2.561 9 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 9 S C 1.241 175.808 174.600 -0.056 0.000 0.977 9 S CA 0.578 58.731 58.200 -0.078 0.000 0.926 9 S CB 0.149 63.270 63.200 -0.132 0.000 0.769 9 S HN 0.234 nan 8.310 nan 0.000 0.533 10 K N 0.472 120.870 120.400 -0.003 0.000 2.358 10 K HA 0.337 4.656 4.320 -0.001 0.000 0.197 10 K C 1.095 177.770 176.600 0.125 0.000 1.025 10 K CA 0.308 56.664 56.287 0.114 0.000 1.104 10 K CB 0.260 32.890 32.500 0.216 0.000 0.855 10 K HN 0.447 nan 8.250 nan 0.000 0.531 11 G N 1.246 110.002 108.800 -0.074 0.000 2.143 11 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.249 11 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.249 11 G C 0.633 174.917 174.900 -1.027 0.000 0.981 11 G CA 0.286 45.125 45.100 -0.435 0.000 0.665 11 G HN 0.393 nan 8.290 nan 0.000 0.528 12 A N -0.867 121.673 122.820 -0.466 0.000 2.387 12 A HA 0.694 5.014 4.320 -0.001 0.000 0.234 12 A C 0.665 178.187 177.584 -0.104 0.000 1.253 12 A CA 0.979 52.805 52.037 -0.350 0.000 0.894 12 A CB 0.591 19.575 19.000 -0.028 0.000 0.963 12 A HN 1.069 nan 8.150 nan 0.000 0.508 13 V N 1.131 121.014 119.914 -0.051 0.000 2.588 13 V HA 0.401 4.521 4.120 -0.001 0.000 0.304 13 V C 0.409 176.520 176.094 0.029 0.000 1.042 13 V CA -0.354 61.975 62.300 0.048 0.000 0.877 13 V CB 1.536 33.458 31.823 0.164 0.000 0.996 13 V HN 0.459 nan 8.190 nan 0.000 0.425 14 T N 1.681 116.259 114.554 0.041 0.000 2.816 14 T HA 0.455 4.805 4.350 -0.001 0.000 0.282 14 T C 0.097 174.841 174.700 0.074 0.000 0.993 14 T CA -0.704 61.420 62.100 0.040 0.000 0.994 14 T CB 0.749 69.638 68.868 0.034 0.000 1.025 14 T HN 0.547 nan 8.240 nan 0.000 0.529 15 K N 0.306 120.747 120.400 0.069 0.000 2.286 15 K HA 0.295 4.614 4.320 -0.001 0.000 0.256 15 K C -0.161 176.491 176.600 0.086 0.000 0.999 15 K CA -0.596 55.745 56.287 0.091 0.000 0.908 15 K CB 0.323 32.867 32.500 0.073 0.000 0.981 15 K HN 0.368 nan 8.250 nan 0.000 0.500 16 V N 2.982 122.959 119.914 0.105 0.000 2.585 16 V HA -0.040 4.080 4.120 -0.001 0.000 0.296 16 V C 0.485 176.585 176.094 0.010 0.000 1.035 16 V CA 0.493 62.819 62.300 0.043 0.000 1.084 16 V CB 0.347 32.217 31.823 0.079 0.000 0.953 16 V HN 0.633 nan 8.190 nan 0.000 0.483 17 K N 2.924 123.292 120.400 -0.054 0.000 2.288 17 K HA 0.536 4.855 4.320 -0.001 0.000 0.234 17 K C -0.834 175.627 176.600 -0.232 0.000 1.037 17 K CA -0.911 55.325 56.287 -0.085 0.000 0.914 17 K CB 1.021 33.537 32.500 0.026 0.000 1.197 17 K HN 0.584 nan 8.250 nan 0.000 0.471 18 D N 1.244 121.486 120.400 -0.263 0.000 2.620 18 D HA 0.025 4.665 4.640 -0.001 0.000 0.252 18 D C 0.225 176.304 176.300 -0.370 0.000 1.207 18 D CA -0.236 53.609 54.000 -0.259 0.000 0.884 18 D CB 1.507 42.272 40.800 -0.058 0.000 1.262 18 D HN 0.590 nan 8.370 nan 0.000 0.552 19 Q N 2.792 122.262 119.800 -0.550 0.000 2.369 19 Q HA 0.178 4.518 4.340 -0.001 0.000 0.206 19 Q C 1.093 177.159 176.000 0.111 0.000 0.963 19 Q CA 0.641 56.245 55.803 -0.332 0.000 0.894 19 Q CB 0.133 28.669 28.738 -0.337 0.000 0.965 19 Q HN 0.572 nan 8.270 nan 0.000 0.475 20 G N 1.667 110.468 108.800 0.001 0.000 2.539 20 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.256 20 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.256 20 G C 0.247 175.116 174.900 -0.051 0.000 1.233 20 G CA 0.119 45.229 45.100 0.017 0.000 0.936 20 G HN 0.245 nan 8.290 nan 0.000 0.571 21 M N 0.447 120.031 119.600 -0.027 0.000 2.581 21 M HA 0.236 4.716 4.480 -0.001 0.000 0.224 21 M C 1.016 177.306 176.300 -0.018 0.000 1.171 21 M CA -0.129 55.137 55.300 -0.058 0.000 0.993 21 M CB -1.309 31.263 32.600 -0.046 0.000 1.685 21 M HN 0.608 nan 8.290 nan 0.000 0.479 22 c N 0.239 118.862 118.600 0.039 0.000 2.329 22 c HA 0.727 5.296 4.570 -0.001 0.000 0.329 22 c C 1.487 175.639 174.090 0.103 0.000 1.275 22 c CA -0.711 55.674 56.329 0.092 0.000 1.726 22 c CB 0.518 43.122 42.510 0.157 0.000 2.291 22 c HN 0.716 nan 8.230 nan 0.000 0.514 23 G N 4.168 113.033 108.800 0.109 0.000 3.284 23 G HA2 0.221 4.180 3.960 -0.001 0.000 0.251 23 G HA3 0.221 4.180 3.960 -0.001 0.000 0.251 23 G C 0.811 175.868 174.900 0.262 0.000 0.913 23 G CA 0.381 45.565 45.100 0.140 0.000 1.947 23 G HN 1.139 nan 8.290 nan 0.000 0.635 24 S N -1.068 114.768 115.700 0.226 0.000 2.583 24 S HA -0.024 4.446 4.470 -0.001 0.000 0.239 24 S C 2.153 176.755 174.600 0.005 0.000 0.966 24 S CA 0.116 58.367 58.200 0.085 0.000 0.973 24 S CB -0.917 62.347 63.200 0.107 0.000 0.794 24 S HN 0.720 nan 8.310 nan 0.000 0.463 25 C N 1.152 120.577 119.300 0.208 0.000 2.391 25 C HA -0.130 4.329 4.460 -0.001 0.000 0.276 25 C C 2.725 177.777 174.990 0.103 0.000 1.217 25 C CA 0.778 59.933 59.018 0.228 0.000 1.766 25 C CB -2.101 25.896 27.740 0.429 0.000 2.046 25 C HN 0.891 nan 8.230 nan 0.000 0.475 26 W N 2.706 124.051 121.300 0.076 0.000 2.325 26 W HA -0.060 4.599 4.660 -0.001 0.000 0.299 26 W C 2.243 178.720 176.519 -0.071 0.000 1.215 26 W CA 1.597 58.926 57.345 -0.026 0.000 1.244 26 W CB -1.634 27.796 29.460 -0.050 0.000 1.140 26 W HN 0.502 nan 8.180 nan 0.000 0.523 27 A N 0.764 122.920 122.820 -1.106 0.000 1.930 27 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 27 A C 1.883 179.077 177.584 -0.649 0.000 1.175 27 A CA 1.480 52.850 52.037 -1.111 0.000 0.627 27 A CB -1.366 16.746 19.000 -1.481 0.000 0.815 27 A HN 0.233 nan 8.150 nan 0.000 0.443 28 F N -0.199 119.488 119.950 -0.438 0.000 2.259 28 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 28 F C 2.898 178.560 175.800 -0.231 0.000 1.088 28 F CA 1.320 59.132 58.000 -0.314 0.000 1.358 28 F CB -0.339 38.484 39.000 -0.296 0.000 1.040 28 F HN 0.257 nan 8.300 nan 0.000 0.505 29 S N -0.059 115.613 115.700 -0.045 0.000 2.368 29 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 29 S C 2.195 176.762 174.600 -0.055 0.000 1.030 29 S CA 1.449 59.609 58.200 -0.067 0.000 0.999 29 S CB -0.514 62.642 63.200 -0.074 0.000 0.844 29 S HN 0.094 nan 8.310 nan 0.000 0.459 30 V N 1.946 121.799 119.914 -0.101 0.000 2.307 30 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 30 V C 2.942 179.013 176.094 -0.039 0.000 1.045 30 V CA 2.158 64.409 62.300 -0.081 0.000 1.024 30 V CB -1.532 30.178 31.823 -0.187 0.000 0.651 30 V HN 0.839 nan 8.190 nan 0.000 0.449 31 T N -1.205 113.266 114.554 -0.137 0.000 2.788 31 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 31 T C 1.987 176.661 174.700 -0.043 0.000 1.044 31 T CA 1.537 63.564 62.100 -0.122 0.000 1.139 31 T CB -0.904 67.821 68.868 -0.238 0.000 0.867 31 T HN 0.472 nan 8.240 nan 0.000 0.454 32 G N 1.887 110.670 108.800 -0.030 0.000 2.418 32 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 32 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 32 G C 1.655 176.582 174.900 0.044 0.000 1.158 32 G CA 0.882 45.989 45.100 0.011 0.000 0.771 32 G HN 0.638 nan 8.290 nan 0.000 0.545 33 N N 0.490 119.227 118.700 0.061 0.000 2.142 33 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 33 N C 2.248 177.830 175.510 0.120 0.000 1.023 33 N CA 1.554 54.665 53.050 0.103 0.000 0.852 33 N CB -0.142 38.436 38.487 0.151 0.000 0.998 33 N HN 0.188 nan 8.380 nan 0.000 0.424 34 V N 1.621 121.610 119.914 0.124 0.000 2.427 34 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 34 V C 2.135 178.319 176.094 0.150 0.000 1.051 34 V CA 1.588 63.970 62.300 0.136 0.000 1.048 34 V CB -0.561 31.320 31.823 0.096 0.000 0.666 34 V HN 0.332 nan 8.190 nan 0.000 0.456 35 E N 0.436 120.698 120.200 0.103 0.000 2.077 35 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 35 E C 2.340 179.046 176.600 0.177 0.000 0.989 35 E CA 1.310 57.787 56.400 0.128 0.000 0.800 35 E CB -0.499 29.240 29.700 0.065 0.000 0.746 35 E HN 0.646 nan 8.360 nan 0.000 0.452 36 G N 0.905 109.771 108.800 0.111 0.000 2.404 36 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 36 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 36 G C 1.534 176.486 174.900 0.086 0.000 1.174 36 G CA 0.356 45.492 45.100 0.061 0.000 0.780 36 G HN 0.067 nan 8.290 nan 0.000 0.537 37 Q N -0.477 119.388 119.800 0.109 0.000 2.084 37 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 37 Q C 2.182 178.268 176.000 0.144 0.000 0.978 37 Q CA 0.825 56.688 55.803 0.100 0.000 0.844 37 Q CB -0.486 28.334 28.738 0.136 0.000 0.898 37 Q HN 0.782 nan 8.270 nan 0.000 0.426 38 W N 0.229 121.561 121.300 0.053 0.000 2.388 38 W HA -0.196 4.463 4.660 -0.001 0.000 0.294 38 W C 1.878 178.442 176.519 0.074 0.000 1.212 38 W CA 0.845 58.227 57.345 0.062 0.000 1.271 38 W CB -0.368 29.137 29.460 0.076 0.000 1.126 38 W HN 0.146 nan 8.180 nan 0.000 0.535 39 F N 1.224 121.235 119.950 0.101 0.000 2.102 39 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 39 F C 2.177 177.928 175.800 -0.082 0.000 1.105 39 F CA 2.056 60.064 58.000 0.015 0.000 1.239 39 F CB -0.729 38.295 39.000 0.041 0.000 0.991 39 F HN -0.311 nan 8.300 nan 0.000 0.474 40 L N 0.155 121.269 121.223 -0.181 0.000 2.291 40 L HA -0.132 4.208 4.340 -0.001 0.000 0.214 40 L C 1.451 178.140 176.870 -0.301 0.000 1.120 40 L CA 0.820 55.478 54.840 -0.304 0.000 0.799 40 L CB -0.560 41.381 42.059 -0.197 0.000 0.925 40 L HN 0.281 nan 8.230 nan 0.000 0.446 41 N N -1.446 117.076 118.700 -0.295 0.000 2.227 41 N HA 0.017 4.757 4.740 -0.001 0.000 0.196 41 N C 1.195 176.434 175.510 -0.451 0.000 1.142 41 N CA 0.297 53.161 53.050 -0.309 0.000 0.887 41 N CB 0.763 39.115 38.487 -0.225 0.000 1.022 41 N HN 0.309 nan 8.380 nan 0.000 0.500 42 Q N -0.847 118.575 119.800 -0.631 0.000 2.179 42 Q HA 0.232 4.572 4.340 -0.001 0.000 0.244 42 Q C 0.803 176.520 176.000 -0.472 0.000 0.808 42 Q CA 0.379 55.734 55.803 -0.745 0.000 0.955 42 Q CB 1.648 29.412 28.738 -1.624 0.000 1.141 42 Q HN 0.350 nan 8.270 nan 0.000 0.485 43 G N 1.159 109.692 108.800 -0.444 0.000 2.176 43 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.232 43 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.232 43 G C 0.220 175.048 174.900 -0.120 0.000 0.986 43 G CA 0.493 45.384 45.100 -0.348 0.000 0.643 43 G HN 0.220 nan 8.290 nan 0.000 0.522 44 T N 0.424 115.026 114.554 0.079 0.000 2.916 44 T HA 0.573 4.923 4.350 -0.001 0.000 0.298 44 T C -0.751 174.261 174.700 0.520 0.000 1.031 44 T CA -0.480 61.824 62.100 0.340 0.000 0.993 44 T CB 2.391 71.430 68.868 0.285 0.000 1.045 44 T HN 0.706 nan 8.240 nan 0.000 0.454 45 L N 4.572 126.080 121.223 0.475 0.000 2.260 45 L HA 0.640 4.980 4.340 -0.001 0.000 0.289 45 L C -1.352 175.630 176.870 0.187 0.000 1.057 45 L CA -0.084 54.925 54.840 0.281 0.000 0.811 45 L CB -0.099 41.963 42.059 0.005 0.000 1.184 45 L HN 0.563 nan 8.230 nan 0.000 0.429 46 L N 3.601 124.924 121.223 0.166 0.000 2.370 46 L HA 0.513 4.853 4.340 -0.001 0.000 0.266 46 L C 0.001 176.891 176.870 0.034 0.000 1.002 46 L CA -0.696 54.194 54.840 0.083 0.000 0.818 46 L CB 2.060 44.146 42.059 0.045 0.000 1.325 46 L HN 0.535 nan 8.230 nan 0.000 0.418 47 S N 2.603 118.310 115.700 0.012 0.000 2.430 47 S HA 0.578 5.047 4.470 -0.001 0.000 0.289 47 S C -0.379 174.195 174.600 -0.043 0.000 1.143 47 S CA -0.574 57.621 58.200 -0.008 0.000 1.067 47 S CB -0.062 63.141 63.200 0.004 0.000 0.964 47 S HN 0.389 nan 8.310 nan 0.000 0.485 48 L N 3.452 124.629 121.223 -0.076 0.000 2.399 48 L HA 0.485 4.824 4.340 -0.001 0.000 0.265 48 L C 0.788 177.560 176.870 -0.163 0.000 1.089 48 L CA -0.797 53.971 54.840 -0.119 0.000 0.802 48 L CB 1.321 43.298 42.059 -0.137 0.000 1.180 48 L HN 0.544 nan 8.230 nan 0.000 0.454 49 S N 0.090 115.689 115.700 -0.168 0.000 2.430 49 S HA 0.089 4.558 4.470 -0.001 0.000 0.282 49 S C 0.668 175.052 174.600 -0.361 0.000 1.186 49 S CA -0.478 57.586 58.200 -0.227 0.000 1.060 49 S CB 0.481 63.575 63.200 -0.177 0.000 0.966 49 S HN 0.611 nan 8.310 nan 0.000 0.501 50 E N 3.234 123.151 120.200 -0.472 0.000 2.158 50 E HA -0.051 4.299 4.350 -0.001 0.000 0.191 50 E C 1.872 178.191 176.600 -0.469 0.000 0.982 50 E CA 0.539 56.550 56.400 -0.649 0.000 0.823 50 E CB -0.103 28.887 29.700 -1.182 0.000 0.766 50 E HN 0.692 nan 8.360 nan 0.000 0.468 51 Q N 1.114 120.697 119.800 -0.363 0.000 2.135 51 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 51 Q C 1.889 177.476 176.000 -0.688 0.000 0.981 51 Q CA 1.808 57.358 55.803 -0.422 0.000 0.856 51 Q CB -0.096 28.401 28.738 -0.402 0.000 0.902 51 Q HN 0.423 nan 8.270 nan 0.000 0.425 52 E N -0.688 118.984 120.200 -0.881 0.000 2.110 52 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 52 E C 1.731 178.172 176.600 -0.266 0.000 0.988 52 E CA 1.110 57.122 56.400 -0.646 0.000 0.804 52 E CB -0.142 29.376 29.700 -0.303 0.000 0.745 52 E HN 0.466 nan 8.360 nan 0.000 0.458 53 L N 0.496 121.561 121.223 -0.263 0.000 2.156 53 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 53 L C 2.489 179.381 176.870 0.036 0.000 1.095 53 L CA 0.529 55.305 54.840 -0.107 0.000 0.770 53 L CB -0.209 41.686 42.059 -0.274 0.000 0.914 53 L HN 0.264 nan 8.230 nan 0.000 0.439 54 L N -0.503 120.668 121.223 -0.088 0.000 2.093 54 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 54 L C 1.877 178.784 176.870 0.062 0.000 1.085 54 L CA 1.045 55.910 54.840 0.041 0.000 0.755 54 L CB -0.446 41.592 42.059 -0.037 0.000 0.904 54 L HN 0.332 nan 8.230 nan 0.000 0.435 55 D N -1.135 119.271 120.400 0.010 0.000 2.277 55 D HA -0.015 4.624 4.640 -0.001 0.000 0.209 55 D C 1.677 178.026 176.300 0.083 0.000 0.970 55 D CA 0.747 54.790 54.000 0.073 0.000 0.874 55 D CB 0.078 40.966 40.800 0.146 0.000 0.982 55 D HN 0.341 nan 8.370 nan 0.000 0.504 56 c N 1.029 119.665 118.600 0.060 0.000 2.884 56 c HA 0.236 4.805 4.570 -0.001 0.000 0.287 56 c C 0.427 174.519 174.090 0.003 0.000 1.310 56 c CA -0.863 55.489 56.329 0.039 0.000 1.725 56 c CB -0.628 41.900 42.510 0.030 0.000 2.060 56 c HN 0.073 nan 8.230 nan 0.000 0.618 57 D N 0.858 121.279 120.400 0.035 0.000 2.454 57 D HA 0.203 4.842 4.640 -0.001 0.000 0.247 57 D C 0.707 177.014 176.300 0.012 0.000 1.129 57 D CA -0.048 53.968 54.000 0.027 0.000 0.877 57 D CB 0.684 41.545 40.800 0.102 0.000 1.082 57 D HN -0.047 nan 8.370 nan 0.000 0.537 58 K N 3.137 123.528 120.400 -0.015 0.000 2.404 58 K HA 0.049 4.369 4.320 -0.001 0.000 0.194 58 K C 1.301 177.864 176.600 -0.062 0.000 1.023 58 K CA -0.068 56.204 56.287 -0.026 0.000 1.094 58 K CB 0.218 32.709 32.500 -0.014 0.000 0.841 58 K HN 0.397 nan 8.250 nan 0.000 0.523 59 M N 0.950 120.498 119.600 -0.086 0.000 2.193 59 M HA -0.008 4.471 4.480 -0.001 0.000 0.265 59 M C 0.112 176.299 176.300 -0.189 0.000 1.071 59 M CA 1.445 56.676 55.300 -0.116 0.000 1.140 59 M CB 0.114 32.647 32.600 -0.112 0.000 1.369 59 M HN -0.095 nan 8.290 nan 0.000 0.423 60 D N 0.375 120.615 120.400 -0.268 0.000 2.423 60 D HA 0.212 4.852 4.640 -0.001 0.000 0.255 60 D C 0.013 176.148 176.300 -0.275 0.000 1.174 60 D CA -0.122 53.589 54.000 -0.482 0.000 1.008 60 D CB 0.711 40.884 40.800 -1.045 0.000 1.101 60 D HN 0.044 nan 8.370 nan 0.000 0.516 61 K N 0.397 120.637 120.400 -0.267 0.000 3.202 61 K HA 0.447 4.766 4.320 -0.001 0.000 0.206 61 K C 0.544 177.208 176.600 0.106 0.000 1.142 61 K CA -0.417 55.837 56.287 -0.055 0.000 0.979 61 K CB 0.582 33.043 32.500 -0.066 0.000 0.863 61 K HN 0.528 nan 8.250 nan 0.000 0.479 62 A N 0.534 123.541 122.820 0.311 0.000 5.251 62 A HA -0.369 3.951 4.320 -0.001 0.000 0.334 62 A C 1.755 179.603 177.584 0.440 0.000 1.764 62 A CA 1.978 54.282 52.037 0.445 0.000 0.708 62 A CB -1.828 17.307 19.000 0.225 0.000 1.420 62 A HN 0.513 nan 8.150 nan 0.000 0.394 63 c N -0.275 118.474 118.600 0.249 0.000 2.449 63 c HA 0.081 4.651 4.570 -0.001 0.000 0.283 63 c C 2.380 176.570 174.090 0.166 0.000 1.453 63 c CA 1.396 57.847 56.329 0.203 0.000 1.779 63 c CB -1.165 41.422 42.510 0.129 0.000 1.779 63 c HN 0.538 nan 8.230 nan 0.000 0.546 64 M N 0.543 120.226 119.600 0.138 0.000 2.495 64 M HA 0.234 4.713 4.480 -0.001 0.000 0.237 64 M C 1.045 177.373 176.300 0.047 0.000 1.131 64 M CA 0.549 55.891 55.300 0.070 0.000 1.032 64 M CB -1.240 31.376 32.600 0.028 0.000 1.513 64 M HN 0.516 nan 8.290 nan 0.000 0.488 65 G N -0.408 108.456 108.800 0.106 0.000 2.539 65 G HA2 0.280 4.239 3.960 -0.001 0.000 0.686 65 G HA3 0.280 4.239 3.960 -0.001 0.000 0.686 65 G C -0.581 173.987 174.900 -0.554 0.000 1.258 65 G CA -0.707 44.372 45.100 -0.034 0.000 0.846 65 G HN 0.627 nan 8.290 nan 0.000 0.647 66 G N -1.184 107.055 108.800 -0.934 0.000 2.600 66 G HA2 0.772 4.732 3.960 -0.001 0.000 0.293 66 G HA3 0.772 4.732 3.960 -0.001 0.000 0.293 66 G C -1.470 173.039 174.900 -0.652 0.000 1.408 66 G CA -0.694 43.569 45.100 -1.395 0.000 0.782 66 G HN 1.205 nan 8.290 nan 0.000 0.482 67 L N 0.423 121.337 121.223 -0.515 0.000 2.385 67 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 67 L C -1.862 174.906 176.870 -0.170 0.000 0.990 67 L CA -2.001 52.705 54.840 -0.223 0.000 0.821 67 L CB 3.133 45.081 42.059 -0.185 0.000 1.279 67 L HN 0.293 nan 8.230 nan 0.000 0.412 68 P HA -0.197 nan 4.420 nan 0.000 0.216 68 P C 1.599 178.609 177.300 -0.483 0.000 1.150 68 P CA 1.458 64.350 63.100 -0.347 0.000 0.843 68 P CB 0.271 31.802 31.700 -0.281 0.000 0.787 69 S N -0.954 114.652 115.700 -0.156 0.000 2.359 69 S HA -0.207 4.263 4.470 -0.001 0.000 0.224 69 S C 1.897 176.486 174.600 -0.019 0.000 1.035 69 S CA 1.497 59.707 58.200 0.016 0.000 1.018 69 S CB -1.441 61.770 63.200 0.019 0.000 0.876 69 S HN 0.094 nan 8.310 nan 0.000 0.448 70 N N 2.524 121.164 118.700 -0.100 0.000 2.216 70 N HA 0.134 4.874 4.740 -0.001 0.000 0.183 70 N C 2.007 177.472 175.510 -0.076 0.000 1.017 70 N CA 1.315 54.307 53.050 -0.097 0.000 0.861 70 N CB -0.925 37.461 38.487 -0.170 0.000 0.986 70 N HN 0.614 nan 8.380 nan 0.000 0.428 71 A N 0.766 123.520 122.820 -0.110 0.000 1.877 71 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 71 A C 1.828 179.398 177.584 -0.023 0.000 1.186 71 A CA 1.117 53.138 52.037 -0.027 0.000 0.620 71 A CB -0.964 18.045 19.000 0.014 0.000 0.822 71 A HN 0.228 nan 8.150 nan 0.000 0.443 72 Y N 0.880 121.200 120.300 0.032 0.000 2.165 72 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 72 Y C 3.047 178.948 175.900 0.002 0.000 1.155 72 Y CA 1.139 59.248 58.100 0.015 0.000 1.164 72 Y CB -1.013 37.455 38.460 0.013 0.000 0.978 72 Y HN 0.259 nan 8.280 nan 0.000 0.513 73 S N -0.229 115.563 115.700 0.153 0.000 2.368 73 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 73 S C 2.364 176.980 174.600 0.027 0.000 1.030 73 S CA 1.009 59.253 58.200 0.073 0.000 0.999 73 S CB -0.690 62.535 63.200 0.041 0.000 0.844 73 S HN 0.517 nan 8.310 nan 0.000 0.459 74 A N 1.471 124.295 122.820 0.007 0.000 1.902 74 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 74 A C 2.063 179.607 177.584 -0.066 0.000 1.181 74 A CA 1.169 53.186 52.037 -0.033 0.000 0.623 74 A CB -0.705 18.279 19.000 -0.027 0.000 0.818 74 A HN 0.485 nan 8.150 nan 0.000 0.443 75 I N -0.359 120.191 120.570 -0.034 0.000 2.226 75 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 75 I C 1.670 177.762 176.117 -0.043 0.000 1.100 75 I CA 1.049 62.312 61.300 -0.063 0.000 1.374 75 I CB -0.297 37.702 38.000 -0.002 0.000 1.057 75 I HN 0.327 nan 8.210 nan 0.000 0.413 79 G N -0.781 108.050 108.800 0.052 0.000 2.369 79 G HA2 0.492 4.452 3.960 -0.001 0.000 0.307 79 G HA3 0.492 4.452 3.960 -0.001 0.000 0.307 79 G C -2.360 172.521 174.900 -0.031 0.000 1.327 79 G CA -0.399 44.637 45.100 -0.106 0.000 0.963 79 G HN 1.073 nan 8.290 nan 0.000 0.590 80 L N 0.481 121.599 121.223 -0.176 0.000 2.385 80 L HA 0.700 5.039 4.340 -0.001 0.000 0.273 80 L C 0.242 177.041 176.870 -0.118 0.000 0.990 80 L CA -0.608 54.179 54.840 -0.089 0.000 0.821 80 L CB 1.718 43.675 42.059 -0.170 0.000 1.279 80 L HN 0.755 nan 8.230 nan 0.000 0.412 81 E N 0.880 121.087 120.200 0.012 0.000 2.322 81 E HA 0.445 4.795 4.350 -0.001 0.000 0.257 81 E C -0.335 176.232 176.600 -0.055 0.000 1.155 81 E CA -0.443 55.943 56.400 -0.024 0.000 0.936 81 E CB 0.828 30.582 29.700 0.090 0.000 1.130 81 E HN 0.699 nan 8.360 nan 0.000 0.465 82 T N -1.697 112.828 114.554 -0.047 0.000 2.847 82 T HA 0.080 4.429 4.350 -0.001 0.000 0.279 82 T C 1.027 175.723 174.700 -0.006 0.000 0.984 82 T CA -0.664 61.409 62.100 -0.045 0.000 0.988 82 T CB 1.300 70.147 68.868 -0.035 0.000 1.040 82 T HN 0.481 nan 8.240 nan 0.000 0.528 83 E N 0.374 120.564 120.200 -0.018 0.000 2.085 83 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 83 E C 1.578 178.201 176.600 0.039 0.000 0.994 83 E CA 1.727 58.127 56.400 0.001 0.000 0.801 83 E CB -0.362 29.335 29.700 -0.005 0.000 0.743 83 E HN 0.691 nan 8.360 nan 0.000 0.453 84 D N 0.120 120.536 120.400 0.028 0.000 2.178 84 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 84 D C 0.927 177.245 176.300 0.030 0.000 0.974 84 D CA 1.031 55.049 54.000 0.030 0.000 0.841 84 D CB -0.127 40.684 40.800 0.018 0.000 0.953 84 D HN 0.249 nan 8.370 nan 0.000 0.478 85 D N -1.215 119.203 120.400 0.030 0.000 2.348 85 D HA -0.019 4.620 4.640 -0.001 0.000 0.211 85 D C -0.036 176.298 176.300 0.057 0.000 0.998 85 D CA 0.306 54.313 54.000 0.011 0.000 0.873 85 D CB 0.329 41.117 40.800 -0.020 0.000 0.925 85 D HN 0.334 nan 8.370 nan 0.000 0.524 86 Y N 0.897 121.175 120.300 -0.038 0.000 2.532 86 Y HA 0.077 4.626 4.550 -0.001 0.000 0.318 86 Y C -0.334 175.554 175.900 -0.020 0.000 1.138 86 Y CA -0.784 57.298 58.100 -0.030 0.000 1.306 86 Y CB 0.377 38.819 38.460 -0.029 0.000 1.106 86 Y HN -0.197 nan 8.280 nan 0.000 0.588 87 S N 1.479 117.313 115.700 0.223 0.000 2.573 87 S HA 0.054 4.523 4.470 -0.001 0.000 0.277 87 S C -0.371 174.301 174.600 0.119 0.000 1.346 87 S CA -0.388 57.894 58.200 0.136 0.000 1.034 87 S CB 0.993 64.250 63.200 0.095 0.000 0.879 87 S HN 0.548 nan 8.310 nan 0.000 0.528 88 Y N 1.750 122.026 120.300 -0.041 0.000 2.296 88 Y HA 0.541 5.090 4.550 -0.001 0.000 0.343 88 Y C 0.743 176.594 175.900 -0.081 0.000 1.292 88 Y CA 0.850 58.900 58.100 -0.084 0.000 1.490 88 Y CB 0.321 38.762 38.460 -0.031 0.000 1.359 88 Y HN 1.149 nan 8.280 nan 0.000 0.599 92 M N 2.052 121.754 119.600 0.171 0.000 2.240 92 M HA 0.265 4.745 4.480 -0.001 0.000 0.333 92 M C -0.827 175.588 176.300 0.190 0.000 1.110 92 M CA 0.455 55.833 55.300 0.130 0.000 1.173 92 M CB 0.494 33.158 32.600 0.106 0.000 1.458 92 M HN 0.875 nan 8.290 nan 0.000 0.458 93 Q N 1.660 121.541 119.800 0.135 0.000 2.630 93 Q HA 0.458 4.797 4.340 -0.001 0.000 0.295 93 Q C -1.222 174.845 176.000 0.112 0.000 0.944 93 Q CA -1.206 54.678 55.803 0.135 0.000 0.766 93 Q CB 1.010 29.844 28.738 0.160 0.000 1.471 93 Q HN 0.609 nan 8.270 nan 0.000 0.416 94 S N 0.488 116.243 115.700 0.093 0.000 2.558 94 S HA 0.027 4.496 4.470 -0.001 0.000 0.288 94 S C 0.196 174.867 174.600 0.118 0.000 1.318 94 S CA -0.543 57.708 58.200 0.084 0.000 1.056 94 S CB 0.442 63.676 63.200 0.057 0.000 0.853 94 S HN 0.609 nan 8.310 nan 0.000 0.505 95 c N 3.640 122.315 118.600 0.125 0.000 2.590 95 c HA 0.078 4.647 4.570 -0.001 0.000 0.411 95 c C 1.185 175.366 174.090 0.152 0.000 1.420 95 c CA 0.073 56.513 56.329 0.185 0.000 1.643 95 c CB -1.128 41.477 42.510 0.159 0.000 2.528 95 c HN 0.905 nan 8.230 nan 0.000 0.606 96 Q N 3.747 123.643 119.800 0.160 0.000 2.172 96 Q HA 0.179 4.518 4.340 -0.001 0.000 0.217 96 Q C -0.072 175.839 176.000 -0.148 0.000 0.832 96 Q CA -0.336 55.391 55.803 -0.126 0.000 1.010 96 Q CB 0.364 28.834 28.738 -0.447 0.000 1.133 96 Q HN 0.860 nan 8.270 nan 0.000 0.489 97 F N 1.476 121.443 119.950 0.029 0.000 2.572 97 F HA 0.081 4.607 4.527 -0.001 0.000 0.370 97 F C 0.082 175.874 175.800 -0.013 0.000 1.103 97 F CA 0.448 58.488 58.000 0.067 0.000 1.286 97 F CB 0.853 39.926 39.000 0.121 0.000 1.105 97 F HN -0.188 nan 8.300 nan 0.000 0.583 98 S N 5.260 120.366 115.700 -0.990 0.000 2.707 98 S HA 0.579 5.049 4.470 -0.001 0.000 0.312 98 S C 0.605 174.598 174.600 -1.012 0.000 1.116 98 S CA -0.256 57.511 58.200 -0.723 0.000 1.078 98 S CB 1.056 64.016 63.200 -0.399 0.000 0.997 98 S HN 1.052 nan 8.310 nan 0.000 0.477 99 A N 3.947 126.388 122.820 -0.632 0.000 1.986 99 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 99 A C 1.794 179.289 177.584 -0.148 0.000 1.171 99 A CA 2.030 53.926 52.037 -0.236 0.000 0.640 99 A CB -0.648 18.404 19.000 0.087 0.000 0.811 99 A HN 0.982 nan 8.150 nan 0.000 0.451 100 E N -1.369 118.734 120.200 -0.161 0.000 2.435 100 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 100 E C 1.254 177.788 176.600 -0.111 0.000 1.029 100 E CA 0.564 56.913 56.400 -0.084 0.000 0.865 100 E CB 0.032 29.693 29.700 -0.064 0.000 0.833 100 E HN 0.311 nan 8.360 nan 0.000 0.510 101 K N 0.853 121.125 120.400 -0.214 0.000 2.356 101 K HA 0.244 4.563 4.320 -0.001 0.000 0.195 101 K C 0.733 177.224 176.600 -0.182 0.000 1.037 101 K CA 0.495 56.669 56.287 -0.188 0.000 1.014 101 K CB 0.399 32.761 32.500 -0.229 0.000 0.815 101 K HN 0.176 nan 8.250 nan 0.000 0.507 102 A N 2.329 125.010 122.820 -0.231 0.000 2.511 102 A HA 0.114 4.434 4.320 -0.001 0.000 0.242 102 A C 0.152 177.567 177.584 -0.282 0.000 1.069 102 A CA 0.460 52.352 52.037 -0.242 0.000 0.763 102 A CB 0.198 19.077 19.000 -0.202 0.000 1.001 102 A HN 0.107 nan 8.150 nan 0.000 0.498 106 Y N 3.423 123.534 120.300 -0.315 0.000 2.499 106 Y HA 0.801 5.351 4.550 -0.000 0.000 0.347 106 Y C -0.044 175.936 175.900 0.134 0.000 0.987 106 Y CA -0.982 57.129 58.100 0.017 0.000 1.044 106 Y CB 2.000 40.526 38.460 0.111 0.000 1.245 106 Y HN 0.459 nan 8.280 nan 0.000 0.461 107 I N 2.384 123.092 120.570 0.230 0.000 2.433 107 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 107 I C 0.345 176.550 176.117 0.147 0.000 1.001 107 I CA -0.550 60.854 61.300 0.173 0.000 1.119 107 I CB 2.189 40.262 38.000 0.123 0.000 1.289 107 I HN 0.786 nan 8.210 nan 0.000 0.438 108 Q N 2.518 122.386 119.800 0.113 0.000 2.316 108 Q HA 0.339 4.678 4.340 -0.001 0.000 0.235 108 Q C -0.319 175.708 176.000 0.045 0.000 0.863 108 Q CA -0.064 55.787 55.803 0.080 0.000 0.939 108 Q CB 1.295 30.076 28.738 0.072 0.000 1.108 108 Q HN 0.605 nan 8.270 nan 0.000 0.522 109 D N -0.029 120.385 120.400 0.022 0.000 2.792 109 D HA 0.340 4.979 4.640 -0.001 0.000 0.335 109 D C -1.616 174.631 176.300 -0.088 0.000 1.353 109 D CA 0.138 54.131 54.000 -0.011 0.000 0.839 109 D CB 1.699 42.496 40.800 -0.005 0.000 1.396 109 D HN 0.137 nan 8.370 nan 0.000 0.479 110 S N -0.783 114.842 115.700 -0.125 0.000 2.550 110 S HA 0.737 5.207 4.470 -0.001 0.000 0.270 110 S C -1.048 173.452 174.600 -0.168 0.000 1.145 110 S CA -0.517 57.508 58.200 -0.291 0.000 0.852 110 S CB 1.145 64.063 63.200 -0.469 0.000 1.119 110 S HN 0.955 nan 8.310 nan 0.000 0.465 111 V N -1.095 118.704 119.914 -0.192 0.000 2.914 111 V HA 0.757 4.876 4.120 -0.001 0.000 0.314 111 V C -0.807 175.200 176.094 -0.144 0.000 1.084 111 V CA -0.890 61.339 62.300 -0.117 0.000 0.963 111 V CB 1.612 33.395 31.823 -0.066 0.000 1.025 111 V HN 1.012 nan 8.190 nan 0.000 0.432 112 E N 2.967 123.103 120.200 -0.108 0.000 2.197 112 E HA 0.606 4.955 4.350 -0.001 0.000 0.281 112 E C -0.960 175.540 176.600 -0.167 0.000 0.995 112 E CA -0.541 55.791 56.400 -0.115 0.000 0.808 112 E CB 2.044 31.705 29.700 -0.065 0.000 1.093 112 E HN 0.618 nan 8.360 nan 0.000 0.394 113 L N 1.177 122.255 121.223 -0.241 0.000 2.400 113 L HA 0.317 4.656 4.340 -0.001 0.000 0.264 113 L C 0.787 177.555 176.870 -0.170 0.000 1.061 113 L CA -0.741 53.921 54.840 -0.296 0.000 0.799 113 L CB 1.263 42.997 42.059 -0.541 0.000 1.240 113 L HN 0.448 nan 8.230 nan 0.000 0.461 114 S N -0.332 115.291 115.700 -0.128 0.000 2.569 114 S HA -0.046 4.423 4.470 -0.001 0.000 0.274 114 S C 0.606 175.174 174.600 -0.053 0.000 1.353 114 S CA 0.086 58.250 58.200 -0.059 0.000 1.023 114 S CB 0.585 63.776 63.200 -0.016 0.000 0.876 114 S HN 0.656 nan 8.310 nan 0.000 0.540 115 Q N 1.310 121.094 119.800 -0.025 0.000 2.319 115 Q HA 0.129 4.468 4.340 -0.001 0.000 0.202 115 Q C -0.235 175.775 176.000 0.016 0.000 0.896 115 Q CA -0.089 55.706 55.803 -0.013 0.000 0.942 115 Q CB 0.079 28.812 28.738 -0.009 0.000 1.083 115 Q HN 0.695 nan 8.270 nan 0.000 0.510 116 N N 0.965 119.678 118.700 0.021 0.000 2.422 116 N HA -0.001 4.739 4.740 -0.001 0.000 0.264 116 N C 0.398 175.949 175.510 0.070 0.000 1.063 116 N CA 0.067 53.140 53.050 0.038 0.000 0.959 116 N CB 0.797 39.300 38.487 0.027 0.000 1.087 116 N HN 0.007 nan 8.380 nan 0.000 0.483 117 E N 1.663 121.926 120.200 0.105 0.000 2.204 117 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 117 E C 1.234 177.902 176.600 0.113 0.000 0.989 117 E CA 0.650 57.176 56.400 0.211 0.000 0.824 117 E CB 0.149 30.005 29.700 0.261 0.000 0.756 117 E HN 0.732 nan 8.360 nan 0.000 0.477 118 Q N 1.037 120.845 119.800 0.013 0.000 2.083 118 Q HA -0.155 4.185 4.340 -0.001 0.000 0.198 118 Q C 1.748 177.740 176.000 -0.012 0.000 0.969 118 Q CA 1.056 56.825 55.803 -0.056 0.000 0.838 118 Q CB 0.268 28.976 28.738 -0.049 0.000 0.900 118 Q HN -0.058 nan 8.270 nan 0.000 0.436 119 K N 0.444 120.866 120.400 0.037 0.000 2.155 119 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 119 K C 2.077 178.757 176.600 0.133 0.000 1.052 119 K CA 0.703 57.033 56.287 0.070 0.000 0.948 119 K CB -0.162 32.375 32.500 0.061 0.000 0.728 119 K HN 0.334 nan 8.250 nan 0.000 0.448 120 L N 0.469 121.779 121.223 0.146 0.000 2.093 120 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 120 L C 2.485 179.559 176.870 0.339 0.000 1.085 120 L CA 1.054 56.015 54.840 0.202 0.000 0.755 120 L CB -0.532 41.617 42.059 0.150 0.000 0.904 120 L HN 0.079 nan 8.230 nan 0.000 0.435 121 A N -0.027 122.949 122.820 0.261 0.000 1.933 121 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 121 A C 2.505 180.118 177.584 0.050 0.000 1.175 121 A CA 1.634 53.648 52.037 -0.037 0.000 0.628 121 A CB -0.608 17.879 19.000 -0.854 0.000 0.814 121 A HN 0.399 nan 8.150 nan 0.000 0.444 122 A N -1.730 121.119 122.820 0.050 0.000 1.898 122 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 122 A C 2.000 179.662 177.584 0.130 0.000 1.181 122 A CA 1.414 53.486 52.037 0.059 0.000 0.620 122 A CB -0.836 18.186 19.000 0.038 0.000 0.819 122 A HN 0.808 nan 8.150 nan 0.000 0.442 123 W N 0.280 121.607 121.300 0.045 0.000 2.379 123 W HA -0.120 4.539 4.660 -0.002 0.000 0.307 123 W C 1.956 178.552 176.519 0.127 0.000 1.200 123 W CA 1.694 59.075 57.345 0.060 0.000 1.297 123 W CB -0.194 29.297 29.460 0.051 0.000 1.140 123 W HN 0.321 nan 8.180 nan 0.000 0.507 124 L N 0.942 122.535 121.223 0.617 0.000 2.012 124 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 124 L C 2.444 179.633 176.870 0.531 0.000 1.073 124 L CA 2.437 57.679 54.840 0.671 0.000 0.748 124 L CB -0.929 41.562 42.059 0.719 0.000 0.891 124 L HN 0.045 nan 8.230 nan 0.000 0.431 125 A N -0.744 122.158 122.820 0.138 0.000 2.019 125 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 125 A C 2.380 179.631 177.584 -0.554 0.000 1.164 125 A CA 1.996 53.627 52.037 -0.678 0.000 0.644 125 A CB -0.434 18.180 19.000 -0.643 0.000 0.805 125 A HN 0.550 nan 8.150 nan 0.000 0.449 126 K N -1.392 118.884 120.400 -0.205 0.000 2.308 126 K HA 0.123 4.443 4.320 -0.001 0.000 0.197 126 K C 1.617 178.104 176.600 -0.188 0.000 1.049 126 K CA 0.406 56.571 56.287 -0.204 0.000 0.991 126 K CB 0.169 32.519 32.500 -0.250 0.000 0.836 126 K HN 0.369 nan 8.250 nan 0.000 0.500 127 R N -0.672 119.609 120.500 -0.365 0.000 2.487 127 R HA 0.245 4.585 4.340 -0.001 0.000 0.272 127 R C -0.156 175.871 176.300 -0.455 0.000 0.928 127 R CA 0.244 55.959 56.100 -0.642 0.000 1.077 127 R CB 1.827 31.172 30.300 -1.591 0.000 1.265 127 R HN 0.272 nan 8.270 nan 0.000 0.537 128 G N 1.460 110.162 108.800 -0.163 0.000 2.462 128 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.685 128 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.685 128 G C -2.936 172.010 174.900 0.076 0.000 1.295 128 G CA -1.389 43.413 45.100 -0.498 0.000 0.941 128 G HN -0.202 nan 8.290 nan 0.000 0.554 129 P HA 0.361 nan 4.420 nan 0.000 0.264 129 P C -0.054 177.376 177.300 0.217 0.000 1.183 129 P CA 0.262 63.479 63.100 0.195 0.000 0.763 129 P CB 0.356 32.122 31.700 0.111 0.000 0.807 130 I N 1.439 122.111 120.570 0.171 0.000 2.404 130 I HA 0.206 4.375 4.170 -0.001 0.000 0.293 130 I C 0.610 176.707 176.117 -0.034 0.000 0.992 130 I CA -0.701 60.616 61.300 0.029 0.000 1.149 130 I CB 1.740 39.696 38.000 -0.072 0.000 1.315 130 I HN 0.235 nan 8.210 nan 0.000 0.446 131 S N 6.385 122.069 115.700 -0.026 0.000 2.505 131 S HA 0.510 4.980 4.470 -0.001 0.000 0.276 131 S C -0.444 174.103 174.600 -0.088 0.000 1.274 131 S CA -0.521 57.663 58.200 -0.027 0.000 1.053 131 S CB 0.302 63.541 63.200 0.065 0.000 0.919 131 S HN 0.459 nan 8.310 nan 0.000 0.490 132 V N 2.003 121.843 119.914 -0.123 0.000 3.007 132 V HA 0.983 5.102 4.120 -0.001 0.000 0.311 132 V C -0.224 175.791 176.094 -0.131 0.000 1.120 132 V CA -1.018 61.194 62.300 -0.146 0.000 0.980 132 V CB 1.235 32.931 31.823 -0.212 0.000 1.033 132 V HN 1.082 nan 8.190 nan 0.000 0.429 133 A N 4.561 127.322 122.820 -0.098 0.000 2.317 133 A HA 0.983 5.302 4.320 -0.001 0.000 0.327 133 A C -0.398 177.156 177.584 -0.050 0.000 1.178 133 A CA -0.605 51.391 52.037 -0.068 0.000 0.817 133 A CB 0.859 19.839 19.000 -0.035 0.000 1.189 133 A HN 1.853 nan 8.150 nan 0.000 0.489 134 I N -0.480 120.074 120.570 -0.026 0.000 3.074 134 I HA 0.538 4.707 4.170 -0.001 0.000 0.310 134 I C -0.733 175.429 176.117 0.075 0.000 1.153 134 I CA -1.132 60.181 61.300 0.022 0.000 0.993 134 I CB 2.179 40.194 38.000 0.026 0.000 1.237 134 I HN 0.495 nan 8.210 nan 0.000 0.443 135 N N 2.655 121.414 118.700 0.099 0.000 2.430 135 N HA 0.468 5.207 4.740 -0.001 0.000 0.265 135 N C -0.339 175.260 175.510 0.148 0.000 1.100 135 N CA 0.114 53.238 53.050 0.123 0.000 0.961 135 N CB 1.550 40.116 38.487 0.131 0.000 1.075 135 N HN 0.885 nan 8.380 nan 0.000 0.478 140 G N 1.521 110.297 108.800 -0.040 0.000 3.424 140 G HA2 0.283 4.242 3.960 -0.001 0.000 0.263 140 G HA3 0.283 4.242 3.960 -0.001 0.000 0.263 140 G C 0.580 175.496 174.900 0.027 0.000 1.310 140 G CA 0.405 45.477 45.100 -0.046 0.000 1.089 140 G HN 0.373 nan 8.290 nan 0.000 0.534 141 M N -0.490 119.062 119.600 -0.080 0.000 2.669 141 M HA 0.060 4.539 4.480 -0.001 0.000 0.248 141 M C 2.608 179.145 176.300 0.396 0.000 1.382 141 M CA 0.037 55.376 55.300 0.064 0.000 1.158 141 M CB 0.110 32.566 32.600 -0.241 0.000 1.371 141 M HN 0.229 nan 8.290 nan 0.000 0.540 142 Q N 1.291 121.146 119.800 0.091 0.000 2.045 142 Q HA -0.150 4.189 4.340 -0.001 0.000 0.206 142 Q C 1.086 177.094 176.000 0.012 0.000 0.991 142 Q CA 2.110 57.884 55.803 -0.048 0.000 0.851 142 Q CB -1.078 27.327 28.738 -0.555 0.000 0.911 142 Q HN 0.481 nan 8.270 nan 0.000 0.418 143 F N 0.087 120.123 119.950 0.142 0.000 2.664 143 F HA 0.240 4.767 4.527 -0.001 0.000 0.301 143 F C 0.375 176.224 175.800 0.082 0.000 1.126 143 F CA -1.366 56.682 58.000 0.080 0.000 1.373 143 F CB -0.853 38.152 39.000 0.008 0.000 1.042 143 F HN 0.015 nan 8.300 nan 0.000 0.535 144 Y N 1.228 121.612 120.300 0.140 0.000 2.359 144 Y HA 0.342 4.892 4.550 -0.001 0.000 0.330 144 Y C 1.133 176.896 175.900 -0.229 0.000 1.143 144 Y CA -0.383 57.715 58.100 -0.003 0.000 1.318 144 Y CB 0.586 39.094 38.460 0.080 0.000 1.234 144 Y HN 0.048 nan 8.280 nan 0.000 0.522 145 R N 1.942 121.847 120.500 -0.991 0.000 2.493 145 R HA 0.191 4.530 4.340 -0.001 0.000 0.177 145 R C -0.831 174.870 176.300 -0.999 0.000 0.861 145 R CA 0.314 55.912 56.100 -0.836 0.000 1.083 145 R CB 0.479 30.444 30.300 -0.558 0.000 1.328 145 R HN 0.861 nan 8.270 nan 0.000 0.615 146 H N -2.526 115.926 119.070 -1.031 0.000 2.887 146 H HA 0.588 5.144 4.556 -0.001 0.000 0.290 146 H C -0.209 174.916 175.328 -0.337 0.000 1.429 146 H CA -0.645 55.027 56.048 -0.626 0.000 1.137 146 H CB 0.544 30.108 29.762 -0.332 0.000 1.824 146 H HN 0.339 nan 8.280 nan 0.000 0.520 147 G N -0.690 108.194 108.800 0.140 0.000 2.712 147 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.683 147 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.683 147 G C -0.867 174.161 174.900 0.213 0.000 1.320 147 G CA -0.510 44.676 45.100 0.143 0.000 0.847 147 G HN 0.821 nan 8.290 nan 0.000 0.553 148 I N 1.854 122.516 120.570 0.153 0.000 2.308 148 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 148 I C 1.291 177.531 176.117 0.205 0.000 1.078 148 I CA 0.002 61.419 61.300 0.195 0.000 1.292 148 I CB 0.880 39.009 38.000 0.215 0.000 1.423 148 I HN 0.629 nan 8.210 nan 0.000 0.493 153 c N 2.164 120.693 118.600 -0.119 0.000 3.114 153 c HA 0.471 5.040 4.570 -0.001 0.000 0.215 153 c C 1.236 175.358 174.090 0.054 0.000 1.759 153 c CA -0.576 55.787 56.329 0.056 0.000 1.455 153 c CB -0.430 42.211 42.510 0.218 0.000 2.528 153 c HN 0.445 nan 8.230 nan 0.000 0.511 154 S N 1.589 117.295 115.700 0.010 0.000 2.617 154 S HA 0.469 4.938 4.470 -0.001 0.000 0.269 154 S C -2.224 172.394 174.600 0.030 0.000 1.292 154 S CA -0.862 57.350 58.200 0.019 0.000 1.010 154 S CB 1.018 64.216 63.200 -0.002 0.000 0.944 154 S HN 0.476 nan 8.310 nan 0.000 0.536 155 P HA 0.113 nan 4.420 nan 0.000 0.235 155 P C 0.278 177.587 177.300 0.016 0.000 1.720 155 P CA -0.121 62.994 63.100 0.025 0.000 1.003 155 P CB -0.829 30.884 31.700 0.021 0.000 1.968 156 L N 0.497 121.731 121.223 0.017 0.000 7.011 156 L HA -0.191 4.149 4.340 -0.001 0.000 0.603 156 L C 1.026 177.920 176.870 0.041 0.000 1.475 156 L CA 0.411 55.266 54.840 0.025 0.000 0.576 156 L CB -1.091 40.982 42.059 0.024 0.000 1.630 156 L HN 0.249 nan 8.230 nan 0.000 0.489 157 I N 1.697 122.288 120.570 0.035 0.000 2.710 157 I HA -0.044 4.126 4.170 -0.001 0.000 0.286 157 I C 0.997 177.144 176.117 0.051 0.000 1.181 157 I CA 0.670 61.997 61.300 0.045 0.000 1.430 157 I CB 0.692 38.708 38.000 0.025 0.000 1.367 157 I HN 0.333 nan 8.210 nan 0.000 0.577 158 D N 3.082 123.530 120.400 0.080 0.000 2.640 158 D HA 0.110 4.750 4.640 -0.001 0.000 0.282 158 D C -0.100 176.295 176.300 0.158 0.000 1.558 158 D CA -0.176 53.877 54.000 0.087 0.000 0.820 158 D CB -0.173 40.664 40.800 0.062 0.000 1.243 158 D HN 0.488 nan 8.370 nan 0.000 0.456 159 H N 0.511 119.593 119.070 0.019 0.000 3.012 159 H HA 0.794 5.349 4.556 -0.001 0.000 0.367 159 H C -1.745 173.574 175.328 -0.015 0.000 1.211 159 H CA -0.595 55.457 56.048 0.008 0.000 1.139 159 H CB 2.081 31.818 29.762 -0.041 0.000 1.838 159 H HN 0.123 nan 8.280 nan 0.000 0.550 160 A N 3.414 126.143 122.820 -0.151 0.000 2.343 160 A HA 0.722 5.042 4.320 -0.001 0.000 0.308 160 A C -0.727 176.583 177.584 -0.456 0.000 1.092 160 A CA 0.129 52.040 52.037 -0.210 0.000 0.751 160 A CB 0.432 19.430 19.000 -0.005 0.000 1.203 160 A HN 0.766 nan 8.150 nan 0.000 0.452 161 V N -0.043 119.632 119.914 -0.398 0.000 3.329 161 V HA 0.907 5.026 4.120 -0.001 0.000 0.308 161 V C -1.148 174.814 176.094 -0.220 0.000 1.375 161 V CA -0.875 61.190 62.300 -0.393 0.000 1.015 161 V CB 1.294 32.815 31.823 -0.504 0.000 1.155 161 V HN 1.148 nan 8.190 nan 0.000 0.479 162 L N 0.450 121.561 121.223 -0.186 0.000 2.438 162 L HA 0.633 4.972 4.340 -0.001 0.000 0.270 162 L C -1.074 175.775 176.870 -0.034 0.000 0.972 162 L CA -0.332 54.454 54.840 -0.090 0.000 0.831 162 L CB 1.692 43.722 42.059 -0.049 0.000 1.273 162 L HN 0.696 nan 8.230 nan 0.000 0.405 163 L N 5.999 127.210 121.223 -0.020 0.000 2.313 163 L HA 0.282 4.621 4.340 -0.001 0.000 0.282 163 L C 0.592 177.618 176.870 0.261 0.000 1.092 163 L CA -0.292 54.581 54.840 0.056 0.000 0.831 163 L CB 1.250 43.230 42.059 -0.131 0.000 1.159 163 L HN 0.573 nan 8.230 nan 0.000 0.442 164 V N 2.374 122.508 119.914 0.366 0.000 3.379 164 V HA 0.359 4.478 4.120 -0.001 0.000 0.249 164 V C 0.872 177.292 176.094 0.542 0.000 1.184 164 V CA 0.820 63.410 62.300 0.484 0.000 1.106 164 V CB 0.876 32.987 31.823 0.480 0.000 0.826 164 V HN 0.926 nan 8.190 nan 0.000 0.465 165 G N -0.673 108.427 108.800 0.500 0.000 2.606 165 G HA2 0.594 4.553 3.960 -0.001 0.000 0.300 165 G HA3 0.594 4.553 3.960 -0.001 0.000 0.300 165 G C -1.989 173.224 174.900 0.522 0.000 1.360 165 G CA -0.193 45.157 45.100 0.417 0.000 0.783 165 G HN 0.238 nan 8.290 nan 0.000 0.484 166 Y N -2.134 118.277 120.300 0.184 0.000 2.592 166 Y HA 0.592 5.141 4.550 -0.001 0.000 0.334 166 Y C -0.489 175.089 175.900 -0.535 0.000 1.136 166 Y CA -1.293 56.669 58.100 -0.230 0.000 1.042 166 Y CB 0.889 39.099 38.460 -0.416 0.000 1.325 166 Y HN 0.389 nan 8.280 nan 0.000 0.457 167 D N 1.286 121.722 120.400 0.060 0.000 2.379 167 D HA 0.106 4.745 4.640 -0.001 0.000 0.243 167 D C -0.405 175.935 176.300 0.067 0.000 1.088 167 D CA 0.796 54.826 54.000 0.049 0.000 0.925 167 D CB 0.121 40.942 40.800 0.036 0.000 0.888 167 D HN 0.320 nan 8.370 nan 0.000 0.529 168 V N 2.814 122.793 119.914 0.108 0.000 2.328 168 V HA 0.245 4.364 4.120 -0.001 0.000 0.278 168 V C -2.019 174.161 176.094 0.144 0.000 1.021 168 V CA -1.898 60.493 62.300 0.152 0.000 0.838 168 V CB 1.452 33.392 31.823 0.195 0.000 0.999 168 V HN -0.009 nan 8.190 nan 0.000 0.447 169 P HA 0.198 nan 4.420 nan 0.000 0.268 169 P C -0.986 176.233 177.300 -0.134 0.000 1.204 169 P CA 0.245 63.236 63.100 -0.181 0.000 0.768 169 P CB 0.609 32.129 31.700 -0.301 0.000 0.842 170 F N 0.188 120.054 119.950 -0.141 0.000 2.643 170 F HA 0.747 5.274 4.527 -0.001 0.000 0.314 170 F C -1.811 173.935 175.800 -0.090 0.000 1.096 170 F CA -1.700 56.267 58.000 -0.055 0.000 0.953 170 F CB 1.021 40.121 39.000 0.167 0.000 1.345 170 F HN 0.201 nan 8.300 nan 0.000 0.468 171 W N 1.376 122.921 121.300 0.408 0.000 2.632 171 W HA 0.766 5.426 4.660 -0.001 0.000 0.328 171 W C -0.748 175.937 176.519 0.277 0.000 1.044 171 W CA -1.187 56.329 57.345 0.285 0.000 1.225 171 W CB 2.317 31.851 29.460 0.125 0.000 1.396 171 W HN 0.855 nan 8.180 nan 0.000 0.499 172 A N 5.185 128.304 122.820 0.499 0.000 2.260 172 A HA 0.667 4.987 4.320 -0.001 0.000 0.312 172 A C -0.789 176.885 177.584 0.149 0.000 1.321 172 A CA -0.444 51.564 52.037 -0.048 0.000 0.928 172 A CB -0.024 19.037 19.000 0.101 0.000 1.158 172 A HN 0.633 nan 8.150 nan 0.000 0.542 173 I N 2.641 123.235 120.570 0.039 0.000 2.362 173 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 173 I C 0.351 176.391 176.117 -0.129 0.000 0.994 173 I CA -0.551 60.779 61.300 0.050 0.000 1.158 173 I CB 1.796 39.827 38.000 0.051 0.000 1.315 173 I HN 0.635 nan 8.210 nan 0.000 0.451 174 K N 5.411 125.616 120.400 -0.325 0.000 2.349 174 K HA 0.160 4.479 4.320 -0.001 0.000 0.288 174 K C -0.317 175.969 176.600 -0.524 0.000 1.058 174 K CA -0.223 55.560 56.287 -0.841 0.000 0.953 174 K CB 0.608 32.788 32.500 -0.533 0.000 0.997 174 K HN 0.500 nan 8.250 nan 0.000 0.477 175 N N 0.758 119.132 118.700 -0.543 0.000 2.538 175 N HA 0.211 4.950 4.740 -0.001 0.000 0.292 175 N C -0.708 174.489 175.510 -0.523 0.000 1.262 175 N CA -0.503 52.186 53.050 -0.601 0.000 0.976 175 N CB 1.310 39.305 38.487 -0.820 0.000 1.161 175 N HN 0.499 nan 8.380 nan 0.000 0.598 176 S N -0.646 114.687 115.700 -0.611 0.000 2.740 176 S HA 0.291 4.761 4.470 -0.001 0.000 0.244 176 S C -0.724 173.726 174.600 -0.251 0.000 1.101 176 S CA -0.668 57.232 58.200 -0.499 0.000 1.123 176 S CB -0.538 62.249 63.200 -0.687 0.000 1.012 176 S HN 0.530 nan 8.310 nan 0.000 0.491 177 W N 2.111 123.168 121.300 -0.405 0.000 2.693 177 W HA 0.645 5.305 4.660 -0.001 0.000 0.415 177 W C 1.038 177.470 176.519 -0.145 0.000 0.932 177 W CA -0.613 56.523 57.345 -0.349 0.000 2.200 177 W CB -0.408 28.721 29.460 -0.552 0.000 1.188 177 W HN 0.741 nan 8.180 nan 0.000 0.665 178 G N 0.548 109.389 108.800 0.069 0.000 2.746 178 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.685 178 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.685 178 G C 0.772 175.785 174.900 0.188 0.000 1.350 178 G CA -0.110 45.054 45.100 0.106 0.000 0.837 178 G HN 0.168 nan 8.290 nan 0.000 0.564 179 T N -2.964 111.689 114.554 0.165 0.000 3.067 179 T HA 0.112 4.461 4.350 -0.001 0.000 0.261 179 T C 1.370 176.195 174.700 0.209 0.000 1.110 179 T CA 1.842 64.058 62.100 0.194 0.000 1.113 179 T CB 0.072 69.029 68.868 0.147 0.000 0.917 179 T HN 0.427 nan 8.240 nan 0.000 0.499 180 D N -0.034 120.488 120.400 0.203 0.000 2.363 180 D HA 0.168 4.807 4.640 -0.001 0.000 0.226 180 D C -0.258 176.184 176.300 0.237 0.000 1.020 180 D CA 0.071 54.178 54.000 0.178 0.000 0.892 180 D CB 0.007 40.892 40.800 0.142 0.000 0.900 180 D HN 0.615 nan 8.370 nan 0.000 0.531 181 W N 1.077 122.465 121.300 0.146 0.000 2.496 181 W HA 0.454 5.114 4.660 -0.001 0.000 0.327 181 W C 1.159 177.813 176.519 0.226 0.000 1.086 181 W CA 0.168 57.629 57.345 0.194 0.000 1.222 181 W CB 0.651 30.268 29.460 0.262 0.000 1.304 181 W HN 0.160 nan 8.180 nan 0.000 0.547 182 G N 3.483 111.790 108.800 -0.821 0.000 2.581 182 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.291 182 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.291 182 G C -0.285 174.563 174.900 -0.087 0.000 1.277 182 G CA 0.195 44.912 45.100 -0.639 0.000 0.959 182 G HN 0.699 nan 8.290 nan 0.000 0.554 183 E N 1.818 122.119 120.200 0.167 0.000 1.856 183 E HA 0.347 4.697 4.350 -0.001 0.000 0.263 183 E C 0.228 177.007 176.600 0.298 0.000 1.137 183 E CA 0.046 56.571 56.400 0.209 0.000 1.007 183 E CB -0.087 29.777 29.700 0.273 0.000 1.117 183 E HN 0.491 nan 8.360 nan 0.000 0.438 184 K N 1.085 121.616 120.400 0.217 0.000 3.071 184 K HA -0.272 4.048 4.320 -0.001 0.000 0.265 184 K C 0.709 177.539 176.600 0.383 0.000 1.060 184 K CA 0.373 56.807 56.287 0.245 0.000 0.767 184 K CB -1.602 31.010 32.500 0.187 0.000 1.241 184 K HN 0.923 nan 8.250 nan 0.000 0.486 185 G N -1.477 107.570 108.800 0.412 0.000 2.175 185 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.244 185 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.244 185 G C -0.251 174.879 174.900 0.384 0.000 0.982 185 G CA 0.382 45.735 45.100 0.421 0.000 0.641 185 G HN 0.282 nan 8.290 nan 0.000 0.527 186 Y N -0.706 119.818 120.300 0.374 0.000 2.420 186 Y HA 0.673 5.223 4.550 -0.001 0.000 0.334 186 Y C -0.033 176.164 175.900 0.494 0.000 1.094 186 Y CA -1.459 56.842 58.100 0.335 0.000 1.126 186 Y CB 1.358 39.943 38.460 0.208 0.000 1.217 186 Y HN 0.182 nan 8.280 nan 0.000 0.462 187 Y N 2.793 123.260 120.300 0.278 0.000 2.328 187 Y HA 0.442 4.991 4.550 -0.001 0.000 0.336 187 Y C -1.830 174.061 175.900 -0.014 0.000 0.960 187 Y CA -1.804 56.358 58.100 0.103 0.000 1.134 187 Y CB 0.312 38.792 38.460 0.033 0.000 1.166 187 Y HN 0.500 nan 8.280 nan 0.000 0.464 188 Y N 6.892 127.076 120.300 -0.194 0.000 2.335 188 Y HA 0.490 5.040 4.550 -0.001 0.000 0.339 188 Y C -0.713 174.943 175.900 -0.406 0.000 0.987 188 Y CA -0.566 57.438 58.100 -0.161 0.000 1.140 188 Y CB 1.315 39.712 38.460 -0.105 0.000 1.173 188 Y HN 0.617 nan 8.280 nan 0.000 0.486 189 L N 3.509 124.648 121.223 -0.140 0.000 2.346 189 L HA 0.477 4.816 4.340 -0.001 0.000 0.274 189 L C -0.516 176.495 176.870 0.234 0.000 1.007 189 L CA -0.868 53.923 54.840 -0.081 0.000 0.818 189 L CB 1.074 43.076 42.059 -0.095 0.000 1.284 189 L HN 0.658 nan 8.230 nan 0.000 0.424 190 H N 3.565 122.726 119.070 0.152 0.000 3.001 190 H HA 0.206 4.761 4.556 -0.001 0.000 0.334 190 H C -0.446 174.986 175.328 0.173 0.000 1.034 190 H CA 0.789 56.934 56.048 0.161 0.000 1.420 190 H CB 0.410 30.252 29.762 0.132 0.000 1.405 190 H HN 0.624 nan 8.280 nan 0.000 0.593 191 R N 2.947 123.123 120.500 -0.539 0.000 2.445 191 R HA 0.438 4.777 4.340 -0.001 0.000 0.308 191 R C 0.280 176.265 176.300 -0.525 0.000 0.961 191 R CA 0.168 55.956 56.100 -0.520 0.000 0.862 191 R CB 0.695 30.417 30.300 -0.964 0.000 1.144 191 R HN 0.998 nan 8.270 nan 0.000 0.447 192 G N 1.925 110.622 108.800 -0.171 0.000 2.184 192 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.206 192 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.206 192 G C -0.339 174.607 174.900 0.077 0.000 0.995 192 G CA 0.133 45.188 45.100 -0.074 0.000 0.651 192 G HN 0.855 nan 8.290 nan 0.000 0.511 199 A N -0.131 122.814 122.820 0.208 0.000 2.561 199 A HA 0.407 4.726 4.320 -0.001 0.000 0.251 199 A C 1.753 179.448 177.584 0.185 0.000 1.062 199 A CA 1.013 53.180 52.037 0.217 0.000 0.761 199 A CB -0.677 18.495 19.000 0.287 0.000 0.986 199 A HN 1.582 nan 8.150 nan 0.000 0.510 200 c N 1.140 119.842 118.600 0.170 0.000 4.259 200 c HA -0.160 4.409 4.570 -0.001 0.000 0.294 200 c C 1.782 175.935 174.090 0.104 0.000 1.459 200 c CA 0.922 57.345 56.329 0.157 0.000 2.016 200 c CB -2.446 40.191 42.510 0.212 0.000 1.274 200 c HN 2.798 nan 8.230 nan 0.000 0.792 201 G N -1.003 107.848 108.800 0.084 0.000 2.187 201 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.261 201 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.261 201 G C 0.749 175.661 174.900 0.019 0.000 1.000 201 G CA 0.765 45.894 45.100 0.048 0.000 0.718 201 G HN 1.540 nan 8.290 nan 0.000 0.519 202 V N 0.819 120.747 119.914 0.024 0.000 2.546 202 V HA -0.200 3.919 4.120 -0.001 0.000 0.254 202 V C 2.281 178.304 176.094 -0.119 0.000 1.076 202 V CA 3.067 65.331 62.300 -0.060 0.000 1.087 202 V CB -0.369 31.406 31.823 -0.081 0.000 0.674 202 V HN 0.930 nan 8.190 nan 0.000 0.470 203 N N -1.146 117.527 118.700 -0.045 0.000 2.353 203 N HA -0.075 4.665 4.740 -0.001 0.000 0.185 203 N C 1.475 176.957 175.510 -0.047 0.000 1.098 203 N CA 0.853 53.874 53.050 -0.048 0.000 0.872 203 N CB -0.161 38.344 38.487 0.031 0.000 0.970 203 N HN 0.529 nan 8.380 nan 0.000 0.467 204 T N -2.250 112.282 114.554 -0.035 0.000 3.043 204 T HA 0.119 4.468 4.350 -0.001 0.000 0.263 204 T C 0.948 175.621 174.700 -0.045 0.000 1.094 204 T CA 0.442 62.524 62.100 -0.030 0.000 1.127 204 T CB -0.145 68.716 68.868 -0.012 0.000 0.905 204 T HN 0.185 nan 8.240 nan 0.000 0.490 205 M N 1.458 121.021 119.600 -0.062 0.000 3.402 205 M HA 0.543 5.023 4.480 -0.001 0.000 0.372 205 M C -0.356 175.891 176.300 -0.087 0.000 1.610 205 M CA -0.565 54.698 55.300 -0.062 0.000 0.650 205 M CB 1.346 33.919 32.600 -0.044 0.000 1.421 205 M HN 0.249 nan 8.290 nan 0.000 0.493 206 A N 1.255 124.000 122.820 -0.124 0.000 2.331 206 A HA 0.809 5.129 4.320 -0.001 0.000 0.283 206 A C 0.293 177.769 177.584 -0.179 0.000 1.142 206 A CA -0.149 51.783 52.037 -0.175 0.000 0.812 206 A CB 0.447 19.307 19.000 -0.234 0.000 1.074 206 A HN 0.598 nan 8.150 nan 0.000 0.497 207 S N 0.657 116.261 115.700 -0.161 0.000 2.656 207 S HA 0.856 5.325 4.470 -0.001 0.000 0.273 207 S C -0.592 173.909 174.600 -0.164 0.000 1.168 207 S CA -0.133 57.982 58.200 -0.141 0.000 0.817 207 S CB 1.491 64.737 63.200 0.077 0.000 1.146 207 S HN 1.783 nan 8.310 nan 0.000 0.475 208 S N -0.541 115.016 115.700 -0.238 0.000 2.537 208 S HA 0.725 5.194 4.470 -0.001 0.000 0.271 208 S C -0.611 173.703 174.600 -0.477 0.000 1.148 208 S CA -0.180 57.890 58.200 -0.217 0.000 0.868 208 S CB 1.120 64.249 63.200 -0.119 0.000 1.115 208 S HN 1.683 nan 8.310 nan 0.000 0.461 209 A N 2.143 124.671 122.820 -0.488 0.000 2.287 209 A HA 0.746 5.066 4.320 -0.001 0.000 0.273 209 A C -0.603 176.897 177.584 -0.140 0.000 1.091 209 A CA -0.426 51.300 52.037 -0.519 0.000 0.817 209 A CB 0.563 19.424 19.000 -0.232 0.000 1.069 209 A HN 0.962 nan 8.150 nan 0.000 0.492 210 V N 2.332 122.198 119.914 -0.081 0.000 2.326 210 V HA 0.371 4.491 4.120 -0.001 0.000 0.281 210 V C 0.311 176.446 176.094 0.068 0.000 1.015 210 V CA -0.429 61.879 62.300 0.015 0.000 0.823 210 V CB 0.746 32.574 31.823 0.008 0.000 1.009 210 V HN 0.888 nan 8.190 nan 0.000 0.436 211 V N 1.642 121.630 119.914 0.123 0.000 3.385 211 V HA 0.488 4.608 4.120 -0.001 0.000 0.301 211 V C 0.480 176.689 176.094 0.193 0.000 1.082 211 V CA -0.535 61.909 62.300 0.239 0.000 1.085 211 V CB 0.724 32.791 31.823 0.407 0.000 1.152 211 V HN 0.702 nan 8.190 nan 0.000 0.465 212 D N 0.000 120.581 120.400 0.302 0.000 6.856 212 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 212 D CA 0.000 54.104 54.000 0.173 0.000 0.868 212 D CB 0.000 40.932 40.800 0.219 0.000 0.688 212 D HN 0.000 nan 8.370 nan 0.000 0.683