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 2cdg_1_B DATA FIRST_RESID 3 DATA SEQUENCE ADIYQTPRYL VIGTGKKITL EcSQTMGHDK MYWYQQDPGM ELHLIHYSYG DATA SEQUENCE VNSTEKGDLS SESTVSRIRT EHFPLTLESA RPSHTSQYLc ASSESRTGIN DATA SEQUENCE YGYTFGSGTR LTVVEDLNKV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV CTDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.552 177.584 -0.053 0.000 1.274 3 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 3 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 4 D N -1.833 118.490 120.400 -0.129 0.000 10.332 4 D HA -0.092 4.548 4.640 0.000 0.000 0.355 4 D C -0.584 175.458 176.300 -0.430 0.000 3.041 4 D CA 1.442 55.251 54.000 -0.317 0.000 2.465 4 D CB -0.204 40.298 40.800 -0.497 0.000 1.204 4 D HN 1.352 nan 8.370 nan 0.000 1.002 5 I N 0.830 120.991 120.570 -0.682 0.000 2.637 5 I HA 0.381 4.552 4.170 0.000 0.000 0.285 5 I C -1.691 174.147 176.117 -0.464 0.000 1.222 5 I CA -0.537 60.510 61.300 -0.421 0.000 1.067 5 I CB 0.656 38.541 38.000 -0.190 0.000 1.279 5 I HN 0.402 nan 8.210 nan 0.000 0.441 6 Y N 6.001 126.307 120.300 0.010 0.000 2.352 6 Y HA 0.579 5.130 4.550 0.000 0.000 0.339 6 Y C -0.250 175.673 175.900 0.038 0.000 0.992 6 Y CA -0.576 57.539 58.100 0.024 0.000 1.100 6 Y CB 1.777 40.255 38.460 0.029 0.000 1.192 6 Y HN 0.463 nan 8.280 nan 0.000 0.458 7 Q N 1.058 120.963 119.800 0.174 0.000 2.365 7 Q HA 0.796 5.137 4.340 0.000 0.000 0.269 7 Q C -1.130 174.942 176.000 0.120 0.000 1.061 7 Q CA -1.178 54.716 55.803 0.151 0.000 0.816 7 Q CB 2.511 31.332 28.738 0.138 0.000 1.325 7 Q HN 0.668 nan 8.270 nan 0.000 0.446 8 T N -1.462 113.159 114.554 0.112 0.000 2.906 8 T HA 0.707 5.057 4.350 0.000 0.000 0.295 8 T C -2.797 171.928 174.700 0.041 0.000 1.061 8 T CA -2.143 59.992 62.100 0.059 0.000 1.000 8 T CB 1.750 70.651 68.868 0.055 0.000 1.103 8 T HN 0.426 nan 8.240 nan 0.000 0.486 9 P HA 0.450 nan 4.420 nan 0.000 0.282 9 P C 0.488 177.721 177.300 -0.112 0.000 1.259 9 P CA -0.865 62.216 63.100 -0.032 0.000 0.826 9 P CB 1.646 33.331 31.700 -0.024 0.000 1.064 10 R N 0.616 121.005 120.500 -0.184 0.000 2.081 10 R HA -0.068 4.272 4.340 0.000 0.000 0.235 10 R C 0.017 175.867 176.300 -0.751 0.000 1.131 10 R CA 1.681 57.533 56.100 -0.413 0.000 0.960 10 R CB -0.166 29.905 30.300 -0.381 0.000 0.856 10 R HN 0.505 nan 8.270 nan 0.000 0.436 11 Y N -1.334 118.681 120.300 -0.474 0.000 2.524 11 Y HA 0.502 5.053 4.550 0.000 0.000 0.347 11 Y C -1.137 174.577 175.900 -0.310 0.000 1.005 11 Y CA -1.281 56.486 58.100 -0.555 0.000 1.025 11 Y CB 2.085 39.983 38.460 -0.937 0.000 1.275 11 Y HN -0.140 nan 8.280 nan 0.000 0.460 12 L N 3.184 124.392 121.223 -0.025 0.000 2.516 12 L HA 0.716 5.056 4.340 0.000 0.000 0.267 12 L C -1.774 175.161 176.870 0.108 0.000 0.957 12 L CA -0.706 54.156 54.840 0.037 0.000 0.860 12 L CB 1.905 43.961 42.059 -0.006 0.000 1.265 12 L HN 0.472 nan 8.230 nan 0.000 0.403 13 V N 7.185 127.163 119.914 0.106 0.000 2.384 13 V HA 0.813 4.934 4.120 0.000 0.000 0.287 13 V C -0.818 175.314 176.094 0.064 0.000 1.020 13 V CA -0.305 62.052 62.300 0.095 0.000 0.850 13 V CB 1.401 33.260 31.823 0.060 0.000 0.987 13 V HN 0.747 nan 8.190 nan 0.000 0.436 14 I N 4.116 124.729 120.570 0.071 0.000 3.074 14 I HA 0.851 5.021 4.170 0.000 0.000 0.310 14 I C 0.361 176.528 176.117 0.083 0.000 1.153 14 I CA -0.369 60.968 61.300 0.062 0.000 0.993 14 I CB 1.410 39.430 38.000 0.034 0.000 1.237 14 I HN 0.745 nan 8.210 nan 0.000 0.443 15 G N 1.562 110.412 108.800 0.082 0.000 2.653 15 G HA2 0.445 4.405 3.960 0.000 0.000 0.265 15 G HA3 0.445 4.405 3.960 0.000 0.000 0.265 15 G C -0.073 174.874 174.900 0.079 0.000 1.237 15 G CA 0.080 45.235 45.100 0.091 0.000 0.946 15 G HN 1.005 nan 8.290 nan 0.000 0.522 16 T N -2.946 111.656 114.554 0.081 0.000 2.897 16 T HA 0.479 4.829 4.350 0.000 0.000 0.294 16 T C 1.113 175.848 174.700 0.059 0.000 1.004 16 T CA 0.599 62.746 62.100 0.079 0.000 1.106 16 T CB 1.273 70.188 68.868 0.079 0.000 0.949 16 T HN 2.178 nan 8.240 nan 0.000 0.520 17 G N 1.620 110.453 108.800 0.056 0.000 2.130 17 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 17 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 17 G C -0.069 174.842 174.900 0.019 0.000 0.999 17 G CA -0.297 44.825 45.100 0.037 0.000 0.686 17 G HN 0.812 nan 8.290 nan 0.000 0.515 18 K N 0.049 120.455 120.400 0.010 0.000 2.267 18 K HA 0.455 4.776 4.320 0.000 0.000 0.246 18 K C -0.141 176.433 176.600 -0.043 0.000 0.954 18 K CA -0.879 55.402 56.287 -0.010 0.000 0.824 18 K CB 1.966 34.466 32.500 -0.000 0.000 1.167 18 K HN 0.185 nan 8.250 nan 0.000 0.431 19 K N 2.811 123.179 120.400 -0.053 0.000 2.258 19 K HA 0.256 4.576 4.320 0.000 0.000 0.284 19 K C -0.748 175.789 176.600 -0.105 0.000 1.051 19 K CA -0.445 55.791 56.287 -0.084 0.000 0.923 19 K CB 0.421 32.879 32.500 -0.070 0.000 1.046 19 K HN 0.352 nan 8.250 nan 0.000 0.474 20 I N 2.824 123.301 120.570 -0.156 0.000 2.474 20 I HA 0.204 4.374 4.170 0.000 0.000 0.294 20 I C -0.371 175.620 176.117 -0.210 0.000 1.005 20 I CA -0.267 60.926 61.300 -0.179 0.000 1.113 20 I CB 2.247 40.108 38.000 -0.232 0.000 1.289 20 I HN 0.483 nan 8.210 nan 0.000 0.436 21 T N 6.771 121.219 114.554 -0.176 0.000 2.809 21 T HA 0.567 4.917 4.350 0.000 0.000 0.284 21 T C -0.372 174.226 174.700 -0.169 0.000 0.992 21 T CA -0.484 61.504 62.100 -0.187 0.000 0.957 21 T CB 0.741 69.531 68.868 -0.131 0.000 0.942 21 T HN 0.236 nan 8.240 nan 0.000 0.439 22 L N 3.353 124.436 121.223 -0.233 0.000 2.262 22 L HA 0.424 4.764 4.340 0.000 0.000 0.288 22 L C 0.471 177.371 176.870 0.050 0.000 1.035 22 L CA -0.877 53.883 54.840 -0.134 0.000 0.820 22 L CB 0.921 42.807 42.059 -0.288 0.000 1.204 22 L HN 0.451 nan 8.230 nan 0.000 0.424 23 E N 1.962 122.236 120.200 0.123 0.000 2.331 23 E HA 0.235 4.585 4.350 0.000 0.000 0.272 23 E C -0.877 175.908 176.600 0.309 0.000 1.036 23 E CA -0.094 56.423 56.400 0.194 0.000 0.864 23 E CB 2.090 31.864 29.700 0.125 0.000 1.035 23 E HN 0.547 nan 8.360 nan 0.000 0.408 24 c N 2.974 121.774 118.600 0.333 0.000 2.705 24 c HA 0.526 5.096 4.570 0.000 0.000 0.369 24 c C -0.801 173.425 174.090 0.227 0.000 1.069 24 c CA -0.342 56.129 56.329 0.238 0.000 1.260 24 c CB -0.265 42.300 42.510 0.092 0.000 1.764 24 c HN 0.712 nan 8.230 nan 0.000 0.469 25 S N 4.673 120.476 115.700 0.173 0.000 2.568 25 S HA 0.923 5.393 4.470 0.000 0.000 0.293 25 S C -1.261 173.346 174.600 0.012 0.000 1.089 25 S CA -0.604 57.630 58.200 0.057 0.000 0.945 25 S CB 1.894 65.141 63.200 0.077 0.000 1.077 25 S HN 1.042 nan 8.310 nan 0.000 0.485 26 Q N -0.409 119.340 119.800 -0.084 0.000 2.359 26 Q HA 0.648 4.989 4.340 0.000 0.000 0.274 26 Q C -0.100 175.831 176.000 -0.115 0.000 1.074 26 Q CA -0.760 54.990 55.803 -0.088 0.000 0.810 26 Q CB 1.284 29.960 28.738 -0.104 0.000 1.342 26 Q HN 0.667 nan 8.270 nan 0.000 0.427 27 T N -1.432 113.070 114.554 -0.087 0.000 3.040 27 T HA 0.175 4.525 4.350 0.000 0.000 0.250 27 T C 1.093 175.706 174.700 -0.145 0.000 1.058 27 T CA 0.123 62.172 62.100 -0.084 0.000 0.988 27 T CB -0.181 68.682 68.868 -0.008 0.000 0.993 27 T HN 0.610 nan 8.240 nan 0.000 0.519 28 M N 1.347 120.801 119.600 -0.243 0.000 2.476 28 M HA 0.251 4.731 4.480 0.000 0.000 0.262 28 M C 1.857 177.902 176.300 -0.424 0.000 1.079 28 M CA 1.057 56.129 55.300 -0.381 0.000 1.104 28 M CB -0.330 31.889 32.600 -0.636 0.000 1.409 28 M HN 0.512 nan 8.290 nan 0.000 0.467 29 G N 0.697 109.301 108.800 -0.325 0.000 2.147 29 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 29 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 29 G C -0.315 174.498 174.900 -0.145 0.000 1.005 29 G CA -0.237 44.744 45.100 -0.199 0.000 0.713 29 G HN 0.600 nan 8.290 nan 0.000 0.515 30 H N 0.067 119.081 119.070 -0.093 0.000 2.771 30 H HA 0.324 4.880 4.556 0.000 0.000 0.364 30 H C 1.441 176.696 175.328 -0.121 0.000 1.133 30 H CA 0.212 56.196 56.048 -0.106 0.000 1.423 30 H CB 0.797 30.491 29.762 -0.113 0.000 1.425 30 H HN 0.407 nan 8.280 nan 0.000 0.606 31 D N 0.578 120.993 120.400 0.025 0.000 2.277 31 D HA -0.022 4.618 4.640 0.000 0.000 0.209 31 D C -0.265 175.967 176.300 -0.113 0.000 0.970 31 D CA 0.491 54.463 54.000 -0.046 0.000 0.874 31 D CB 0.321 41.103 40.800 -0.029 0.000 0.982 31 D HN 0.286 nan 8.370 nan 0.000 0.504 32 K N 0.351 120.668 120.400 -0.139 0.000 2.185 32 K HA 0.574 4.895 4.320 0.000 0.000 0.269 32 K C -0.413 175.895 176.600 -0.486 0.000 0.987 32 K CA -0.319 55.787 56.287 -0.302 0.000 0.865 32 K CB 2.188 34.581 32.500 -0.177 0.000 1.090 32 K HN 0.034 nan 8.250 nan 0.000 0.450 33 M N 2.119 121.234 119.600 -0.807 0.000 2.619 33 M HA 0.469 4.949 4.480 0.000 0.000 0.297 33 M C -1.514 174.271 176.300 -0.858 0.000 1.229 33 M CA -0.969 53.899 55.300 -0.721 0.000 0.860 33 M CB 2.034 34.248 32.600 -0.644 0.000 1.741 33 M HN 0.467 nan 8.290 nan 0.000 0.462 34 Y N -0.969 119.347 120.300 0.025 0.000 2.504 34 Y HA 0.459 5.010 4.550 0.000 0.000 0.344 34 Y C -1.599 174.363 175.900 0.103 0.000 1.023 34 Y CA -0.881 57.324 58.100 0.176 0.000 1.020 34 Y CB 1.343 39.858 38.460 0.092 0.000 1.282 34 Y HN 0.613 nan 8.280 nan 0.000 0.454 35 W N 2.527 124.047 121.300 0.367 0.000 2.417 35 W HA 0.619 5.279 4.660 0.000 0.000 0.315 35 W C -1.253 175.320 176.519 0.090 0.000 1.045 35 W CA -0.634 56.853 57.345 0.237 0.000 1.221 35 W CB 1.014 30.575 29.460 0.169 0.000 1.309 35 W HN 0.406 nan 8.180 nan 0.000 0.453 36 Y N 1.846 122.424 120.300 0.464 0.000 2.446 36 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 36 Y C 0.235 176.299 175.900 0.272 0.000 1.055 36 Y CA -0.978 57.323 58.100 0.334 0.000 1.101 36 Y CB 1.946 40.576 38.460 0.283 0.000 1.221 36 Y HN 0.253 nan 8.280 nan 0.000 0.460 37 Q N 2.871 122.858 119.800 0.312 0.000 2.337 37 Q HA 0.352 4.692 4.340 0.000 0.000 0.266 37 Q C -1.561 174.475 176.000 0.060 0.000 1.023 37 Q CA -0.879 54.941 55.803 0.029 0.000 0.829 37 Q CB 2.000 30.672 28.738 -0.111 0.000 1.306 37 Q HN 0.751 nan 8.270 nan 0.000 0.449 38 Q N 3.433 123.212 119.800 -0.035 0.000 2.294 38 Q HA 0.250 4.591 4.340 0.000 0.000 0.264 38 Q C -1.429 174.561 176.000 -0.017 0.000 0.992 38 Q CA -0.575 55.224 55.803 -0.007 0.000 0.747 38 Q CB 1.472 30.199 28.738 -0.017 0.000 1.262 38 Q HN 0.650 nan 8.270 nan 0.000 0.452 39 D N 3.787 124.200 120.400 0.022 0.000 2.384 39 D HA 0.145 4.785 4.640 0.000 0.000 0.244 39 D C -1.774 174.550 176.300 0.039 0.000 1.251 39 D CA -1.524 52.497 54.000 0.036 0.000 0.961 39 D CB 0.876 41.713 40.800 0.061 0.000 1.116 39 D HN 0.397 nan 8.370 nan 0.000 0.484 40 P HA 0.112 nan 4.420 nan 0.000 0.258 40 P C 0.917 178.247 177.300 0.050 0.000 1.319 40 P CA 0.211 63.347 63.100 0.059 0.000 0.785 40 P CB 0.093 31.843 31.700 0.083 0.000 1.252 41 G N 1.026 109.853 108.800 0.046 0.000 2.424 41 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 41 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 41 G C 0.968 175.880 174.900 0.020 0.000 1.202 41 G CA 1.562 46.686 45.100 0.041 0.000 0.793 41 G HN 0.408 nan 8.290 nan 0.000 0.534 42 M N -2.616 116.986 119.600 0.003 0.000 3.210 42 M HA 0.064 4.544 4.480 0.000 0.000 0.262 42 M C -0.256 176.001 176.300 -0.072 0.000 0.460 42 M CA 0.162 55.445 55.300 -0.028 0.000 0.993 42 M CB -0.402 32.182 32.600 -0.026 0.000 3.508 42 M HN 0.146 nan 8.290 nan 0.000 0.330 43 E N 2.309 122.456 120.200 -0.089 0.000 2.266 43 E HA 0.713 5.063 4.350 0.000 0.000 0.277 43 E C -1.198 175.217 176.600 -0.308 0.000 1.018 43 E CA -0.606 55.669 56.400 -0.207 0.000 0.840 43 E CB 1.351 30.910 29.700 -0.235 0.000 1.082 43 E HN 0.369 nan 8.360 nan 0.000 0.395 44 L N 3.644 124.664 121.223 -0.339 0.000 2.350 44 L HA 0.321 4.661 4.340 0.000 0.000 0.275 44 L C -0.710 175.975 176.870 -0.309 0.000 1.099 44 L CA 0.155 54.847 54.840 -0.246 0.000 0.808 44 L CB 0.975 42.881 42.059 -0.255 0.000 1.149 44 L HN 0.619 nan 8.230 nan 0.000 0.442 45 H N 2.279 121.491 119.070 0.236 0.000 2.759 45 H HA 0.424 4.980 4.556 0.000 0.000 0.354 45 H C -1.105 174.405 175.328 0.302 0.000 1.074 45 H CA -0.911 55.276 56.048 0.231 0.000 1.226 45 H CB 2.002 31.828 29.762 0.108 0.000 1.648 45 H HN 0.350 nan 8.280 nan 0.000 0.529 46 L N 5.008 126.409 121.223 0.297 0.000 2.315 46 L HA 0.216 4.556 4.340 0.000 0.000 0.283 46 L C 0.406 177.282 176.870 0.011 0.000 1.089 46 L CA 0.338 55.137 54.840 -0.068 0.000 0.833 46 L CB -0.157 41.837 42.059 -0.109 0.000 1.170 46 L HN 0.804 nan 8.230 nan 0.000 0.442 47 I N 1.003 121.573 120.570 -0.001 0.000 3.445 47 I HA 0.331 4.501 4.170 0.000 0.000 0.288 47 I C 0.137 176.050 176.117 -0.339 0.000 1.198 47 I CA -0.059 61.178 61.300 -0.104 0.000 1.417 47 I CB 0.072 38.054 38.000 -0.030 0.000 1.205 47 I HN 0.436 nan 8.210 nan 0.000 0.448 48 H N 0.519 119.718 119.070 0.215 0.000 2.961 48 H HA 0.529 5.085 4.556 0.000 0.000 0.371 48 H C -1.792 173.784 175.328 0.413 0.000 1.190 48 H CA -0.520 55.678 56.048 0.249 0.000 1.138 48 H CB 2.343 32.218 29.762 0.189 0.000 1.816 48 H HN 0.227 nan 8.280 nan 0.000 0.551 49 Y N -1.044 119.444 120.300 0.314 0.000 2.581 49 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 49 Y C -1.156 174.663 175.900 -0.136 0.000 1.108 49 Y CA -0.887 57.241 58.100 0.046 0.000 1.033 49 Y CB 1.752 40.160 38.460 -0.086 0.000 1.318 49 Y HN 0.484 nan 8.280 nan 0.000 0.459 50 S N 1.620 117.068 115.700 -0.420 0.000 2.538 50 S HA 0.429 4.899 4.470 0.000 0.000 0.288 50 S C -0.918 173.459 174.600 -0.372 0.000 1.108 50 S CA -0.592 57.305 58.200 -0.505 0.000 0.971 50 S CB 0.691 63.452 63.200 -0.731 0.000 1.041 50 S HN 0.822 nan 8.310 nan 0.000 0.483 51 Y N 3.260 123.473 120.300 -0.146 0.000 2.511 51 Y HA 0.381 4.931 4.550 0.000 0.000 0.279 51 Y C 1.577 177.404 175.900 -0.121 0.000 1.157 51 Y CA 0.272 58.321 58.100 -0.084 0.000 1.300 51 Y CB 0.627 39.084 38.460 -0.005 0.000 1.052 51 Y HN 0.966 nan 8.280 nan 0.000 0.529 52 G N -0.693 108.090 108.800 -0.028 0.000 2.343 52 G HA2 0.105 4.065 3.960 0.000 0.000 0.289 52 G HA3 0.105 4.065 3.960 0.000 0.000 0.289 52 G C -1.719 173.143 174.900 -0.063 0.000 1.295 52 G CA -1.145 43.923 45.100 -0.053 0.000 0.869 52 G HN -0.246 nan 8.290 nan 0.000 0.522 53 V N 1.719 121.609 119.914 -0.039 0.000 2.529 53 V HA 0.298 4.418 4.120 0.000 0.000 0.292 53 V C 1.015 177.105 176.094 -0.006 0.000 1.028 53 V CA 1.138 63.425 62.300 -0.021 0.000 1.074 53 V CB 0.823 32.641 31.823 -0.009 0.000 0.958 53 V HN 1.031 nan 8.190 nan 0.000 0.481 54 N N 1.576 120.275 118.700 -0.001 0.000 2.925 54 N HA -0.161 4.579 4.740 0.000 0.000 0.244 54 N C 0.157 175.668 175.510 0.003 0.000 1.000 54 N CA 1.430 54.482 53.050 0.004 0.000 0.895 54 N CB -1.031 37.461 38.487 0.007 0.000 1.119 54 N HN 0.832 nan 8.380 nan 0.000 0.569 55 S N 0.092 115.786 115.700 -0.011 0.000 2.530 55 S HA 0.703 5.174 4.470 0.000 0.000 0.322 55 S C -0.243 174.303 174.600 -0.091 0.000 1.085 55 S CA 0.299 58.483 58.200 -0.027 0.000 1.096 55 S CB 0.875 64.094 63.200 0.031 0.000 0.988 55 S HN 0.279 nan 8.310 nan 0.000 0.466 56 T N 2.021 116.517 114.554 -0.096 0.000 2.916 56 T HA 0.680 5.030 4.350 0.000 0.000 0.298 56 T C -1.414 173.170 174.700 -0.193 0.000 1.031 56 T CA -0.861 61.174 62.100 -0.109 0.000 0.993 56 T CB 1.742 70.602 68.868 -0.012 0.000 1.045 56 T HN 0.520 nan 8.240 nan 0.000 0.454 57 E N 1.978 121.985 120.200 -0.323 0.000 2.275 57 E HA 0.294 4.644 4.350 0.000 0.000 0.270 57 E C -0.580 175.902 176.600 -0.198 0.000 0.882 57 E CA -1.004 55.123 56.400 -0.455 0.000 0.758 57 E CB 2.305 31.242 29.700 -1.272 0.000 1.195 57 E HN 0.524 nan 8.360 nan 0.000 0.419 58 K N 1.125 121.501 120.400 -0.039 0.000 2.414 58 K HA 0.207 4.527 4.320 0.000 0.000 0.272 58 K C 0.582 177.208 176.600 0.043 0.000 0.993 58 K CA 0.084 56.370 56.287 -0.003 0.000 0.964 58 K CB 0.740 33.247 32.500 0.011 0.000 0.925 58 K HN 0.650 nan 8.250 nan 0.000 0.487 59 G N 1.282 110.070 108.800 -0.020 0.000 2.641 59 G HA2 0.040 4.000 3.960 0.000 0.000 0.239 59 G HA3 0.040 4.000 3.960 0.000 0.000 0.239 59 G C 0.314 175.250 174.900 0.059 0.000 1.402 59 G CA -0.278 44.873 45.100 0.084 0.000 1.046 59 G HN 0.444 nan 8.290 nan 0.000 0.565 60 D N -0.782 119.655 120.400 0.063 0.000 2.078 60 D HA -0.014 4.626 4.640 0.000 0.000 0.193 60 D C 0.842 177.151 176.300 0.015 0.000 0.990 60 D CA 0.986 55.019 54.000 0.055 0.000 0.827 60 D CB -0.042 40.814 40.800 0.093 0.000 0.975 60 D HN 0.002 nan 8.370 nan 0.000 0.451 61 L N 0.677 121.895 121.223 -0.009 0.000 2.305 61 L HA 0.296 4.637 4.340 0.000 0.000 0.284 61 L C -0.449 176.391 176.870 -0.051 0.000 1.013 61 L CA -0.492 54.315 54.840 -0.054 0.000 0.819 61 L CB 1.841 43.816 42.059 -0.141 0.000 1.227 61 L HN -0.189 nan 8.230 nan 0.000 0.417 62 S N 1.950 117.625 115.700 -0.042 0.000 2.455 62 S HA 0.240 4.710 4.470 0.000 0.000 0.278 62 S C 0.202 174.794 174.600 -0.013 0.000 1.216 62 S CA -0.539 57.640 58.200 -0.034 0.000 1.055 62 S CB 0.827 64.017 63.200 -0.016 0.000 0.939 62 S HN 0.710 nan 8.310 nan 0.000 0.494 63 S N 2.037 117.738 115.700 0.001 0.000 2.747 63 S HA 0.411 4.881 4.470 0.000 0.000 0.300 63 S C -0.256 174.396 174.600 0.086 0.000 1.121 63 S CA -1.060 57.178 58.200 0.064 0.000 0.995 63 S CB 0.795 64.072 63.200 0.127 0.000 1.113 63 S HN 0.706 nan 8.310 nan 0.000 0.547 64 E N 1.183 121.465 120.200 0.137 0.000 2.069 64 E HA 0.421 4.771 4.350 0.000 0.000 0.254 64 E C -0.504 176.163 176.600 0.113 0.000 1.088 64 E CA -0.661 55.814 56.400 0.125 0.000 1.017 64 E CB -0.112 29.665 29.700 0.128 0.000 1.226 64 E HN 0.589 nan 8.360 nan 0.000 0.458 65 S N 0.933 116.688 115.700 0.092 0.000 2.618 65 S HA 0.680 5.150 4.470 0.000 0.000 0.277 65 S C -0.255 174.346 174.600 0.002 0.000 1.138 65 S CA -0.774 57.428 58.200 0.004 0.000 0.844 65 S CB 1.780 64.966 63.200 -0.024 0.000 1.127 65 S HN 0.369 nan 8.310 nan 0.000 0.474 66 T N -1.403 113.035 114.554 -0.195 0.000 2.906 66 T HA 0.808 5.158 4.350 0.000 0.000 0.295 66 T C -0.290 174.109 174.700 -0.502 0.000 1.061 66 T CA -0.694 61.229 62.100 -0.295 0.000 1.000 66 T CB 0.954 69.713 68.868 -0.182 0.000 1.103 66 T HN 1.676 nan 8.240 nan 0.000 0.486 67 V N -0.981 118.593 119.914 -0.567 0.000 2.864 67 V HA 0.966 5.086 4.120 0.000 0.000 0.314 67 V C -0.149 175.833 176.094 -0.188 0.000 1.073 67 V CA -0.877 61.127 62.300 -0.494 0.000 0.956 67 V CB 1.467 32.887 31.823 -0.671 0.000 1.023 67 V HN 1.237 nan 8.190 nan 0.000 0.435 68 S N 2.106 117.765 115.700 -0.068 0.000 2.536 68 S HA 0.823 5.293 4.470 0.000 0.000 0.287 68 S C -0.753 173.971 174.600 0.208 0.000 1.101 68 S CA -0.777 57.448 58.200 0.041 0.000 0.950 68 S CB 1.990 65.186 63.200 -0.006 0.000 1.056 68 S HN 1.059 nan 8.310 nan 0.000 0.481 69 R N 3.970 124.569 120.500 0.165 0.000 2.607 69 R HA 0.429 4.769 4.340 0.000 0.000 0.278 69 R C 0.296 176.643 176.300 0.079 0.000 1.637 69 R CA -0.187 56.009 56.100 0.160 0.000 1.325 69 R CB -0.198 30.150 30.300 0.081 0.000 1.211 69 R HN 0.822 nan 8.270 nan 0.000 0.565 70 I N -1.935 118.687 120.570 0.087 0.000 3.968 70 I HA 0.450 4.620 4.170 0.000 0.000 0.328 70 I C 0.107 176.261 176.117 0.062 0.000 1.290 70 I CA -0.304 61.031 61.300 0.058 0.000 1.163 70 I CB 0.331 38.357 38.000 0.044 0.000 1.024 70 I HN 0.095 nan 8.210 nan 0.000 0.413 71 R N -0.026 120.526 120.500 0.087 0.000 2.604 71 R HA 0.346 4.686 4.340 0.000 0.000 0.270 71 R C 0.599 176.921 176.300 0.037 0.000 1.052 71 R CA -0.252 55.895 56.100 0.078 0.000 0.902 71 R CB 1.830 32.221 30.300 0.152 0.000 1.233 71 R HN -0.066 nan 8.270 nan 0.000 0.455 72 T N 0.789 115.337 114.554 -0.011 0.000 2.721 72 T HA -0.210 4.140 4.350 0.000 0.000 0.268 72 T C 1.008 175.651 174.700 -0.095 0.000 1.038 72 T CA 1.807 63.873 62.100 -0.057 0.000 1.145 72 T CB -0.026 68.808 68.868 -0.058 0.000 0.858 72 T HN 0.543 nan 8.240 nan 0.000 0.459 73 E N 0.232 120.350 120.200 -0.138 0.000 2.112 73 E HA 0.010 4.360 4.350 0.000 0.000 0.190 73 E C 0.677 177.056 176.600 -0.368 0.000 0.979 73 E CA 0.799 57.011 56.400 -0.315 0.000 0.814 73 E CB -0.009 29.387 29.700 -0.506 0.000 0.762 73 E HN 0.613 nan 8.360 nan 0.000 0.460 74 H N -0.991 118.124 119.070 0.074 0.000 2.457 74 H HA 0.288 4.844 4.556 0.000 0.000 0.335 74 H C -0.942 174.534 175.328 0.248 0.000 1.115 74 H CA -0.594 55.536 56.048 0.137 0.000 1.219 74 H CB 1.253 31.079 29.762 0.107 0.000 1.471 74 H HN -0.016 nan 8.280 nan 0.000 0.491 75 F N 4.929 125.001 119.950 0.204 0.000 2.646 75 F HA 0.266 4.793 4.527 0.000 0.000 0.336 75 F C -2.678 173.356 175.800 0.391 0.000 1.437 75 F CA -2.852 55.282 58.000 0.223 0.000 1.142 75 F CB 0.675 39.761 39.000 0.142 0.000 1.530 75 F HN 0.272 nan 8.300 nan 0.000 0.591 76 P HA 0.176 nan 4.420 nan 0.000 0.274 76 P C -1.089 176.058 177.300 -0.255 0.000 1.237 76 P CA -0.305 62.827 63.100 0.053 0.000 0.793 76 P CB 1.960 33.664 31.700 0.007 0.000 0.977 77 L N 2.062 123.010 121.223 -0.458 0.000 2.406 77 L HA 0.401 4.741 4.340 0.000 0.000 0.272 77 L C -1.107 175.441 176.870 -0.537 0.000 0.980 77 L CA -0.220 54.160 54.840 -0.767 0.000 0.831 77 L CB 1.683 42.802 42.059 -1.566 0.000 1.253 77 L HN 0.326 nan 8.230 nan 0.000 0.406 78 T N 5.852 120.157 114.554 -0.415 0.000 2.824 78 T HA 0.604 4.954 4.350 0.000 0.000 0.280 78 T C -0.345 174.177 174.700 -0.297 0.000 0.995 78 T CA -0.399 61.516 62.100 -0.309 0.000 1.009 78 T CB 1.737 70.476 68.868 -0.216 0.000 0.955 78 T HN 0.358 nan 8.240 nan 0.000 0.452 79 L N 3.248 124.289 121.223 -0.303 0.000 2.295 79 L HA 0.430 4.770 4.340 0.000 0.000 0.281 79 L C 1.365 178.111 176.870 -0.208 0.000 1.018 79 L CA -0.306 54.352 54.840 -0.302 0.000 0.841 79 L CB 1.315 43.080 42.059 -0.490 0.000 1.218 79 L HN 0.585 nan 8.230 nan 0.000 0.424 80 E N 0.781 120.901 120.200 -0.133 0.000 2.110 80 E HA -0.060 4.290 4.350 0.000 0.000 0.193 80 E C 0.249 176.814 176.600 -0.057 0.000 0.988 80 E CA 0.897 57.248 56.400 -0.082 0.000 0.804 80 E CB 0.315 29.985 29.700 -0.051 0.000 0.745 80 E HN 0.424 nan 8.360 nan 0.000 0.458 81 S N -1.305 114.371 115.700 -0.039 0.000 2.575 81 S HA 0.714 5.184 4.470 0.000 0.000 0.278 81 S C -1.285 173.337 174.600 0.037 0.000 1.139 81 S CA -0.418 57.785 58.200 0.004 0.000 0.954 81 S CB 1.241 64.462 63.200 0.035 0.000 1.054 81 S HN 0.234 nan 8.310 nan 0.000 0.483 82 A N 4.409 127.251 122.820 0.036 0.000 2.310 82 A HA 0.859 5.180 4.320 0.000 0.000 0.299 82 A C 0.032 177.760 177.584 0.241 0.000 1.147 82 A CA -0.506 51.602 52.037 0.119 0.000 0.818 82 A CB 0.668 19.688 19.000 0.033 0.000 1.096 82 A HN 0.838 nan 8.150 nan 0.000 0.495 83 R N 1.469 122.220 120.500 0.419 0.000 2.808 83 R HA 0.369 4.709 4.340 0.000 0.000 0.272 83 R C -2.211 174.174 176.300 0.141 0.000 0.995 83 R CA -1.838 54.362 56.100 0.167 0.000 0.917 83 R CB 1.884 32.203 30.300 0.031 0.000 1.217 83 R HN 0.372 nan 8.270 nan 0.000 0.471 84 P HA -0.221 nan 4.420 nan 0.000 0.217 84 P C 1.144 178.487 177.300 0.072 0.000 1.148 84 P CA 1.582 64.744 63.100 0.102 0.000 0.828 84 P CB 0.137 31.890 31.700 0.089 0.000 0.783 85 S N -1.620 114.069 115.700 -0.018 0.000 2.461 85 S HA -0.274 4.196 4.470 0.000 0.000 0.249 85 S C 1.553 176.105 174.600 -0.081 0.000 1.012 85 S CA 1.552 59.697 58.200 -0.092 0.000 0.982 85 S CB -1.637 61.436 63.200 -0.211 0.000 0.764 85 S HN 0.372 nan 8.310 nan 0.000 0.506 86 H N 0.106 119.245 119.070 0.114 0.000 2.563 86 H HA 0.247 4.803 4.556 0.000 0.000 0.264 86 H C 0.270 175.734 175.328 0.226 0.000 0.957 86 H CA 0.434 56.584 56.048 0.170 0.000 1.173 86 H CB 0.160 29.997 29.762 0.125 0.000 1.420 86 H HN 0.283 nan 8.280 nan 0.000 0.551 87 T N 1.040 115.754 114.554 0.267 0.000 2.758 87 T HA 0.193 4.543 4.350 0.000 0.000 0.281 87 T C 0.009 174.832 174.700 0.204 0.000 0.963 87 T CA 0.356 62.599 62.100 0.238 0.000 1.201 87 T CB 0.180 69.160 68.868 0.187 0.000 0.906 87 T HN 0.212 nan 8.240 nan 0.000 0.528 88 S N 2.000 117.838 115.700 0.230 0.000 2.660 88 S HA 0.372 4.842 4.470 0.000 0.000 0.264 88 S C -1.918 172.741 174.600 0.098 0.000 1.131 88 S CA -0.874 57.378 58.200 0.088 0.000 0.846 88 S CB 1.355 64.489 63.200 -0.111 0.000 1.151 88 S HN 0.745 nan 8.310 nan 0.000 0.486 89 Q N 0.574 120.353 119.800 -0.035 0.000 2.282 89 Q HA 0.600 4.940 4.340 0.000 0.000 0.260 89 Q C -2.080 173.878 176.000 -0.071 0.000 0.964 89 Q CA -0.443 55.380 55.803 0.034 0.000 0.880 89 Q CB 0.973 29.730 28.738 0.032 0.000 1.286 89 Q HN 0.629 nan 8.270 nan 0.000 0.445 90 Y N 3.632 124.037 120.300 0.176 0.000 2.345 90 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 90 Y C -0.709 175.441 175.900 0.418 0.000 0.959 90 Y CA -0.572 57.718 58.100 0.316 0.000 1.204 90 Y CB 1.110 39.727 38.460 0.262 0.000 1.135 90 Y HN 0.484 nan 8.280 nan 0.000 0.477 91 L N 3.684 125.210 121.223 0.506 0.000 2.296 91 L HA 0.509 4.850 4.340 0.000 0.000 0.286 91 L C -0.462 176.529 176.870 0.202 0.000 1.023 91 L CA -0.665 54.390 54.840 0.359 0.000 0.812 91 L CB 1.392 43.675 42.059 0.372 0.000 1.223 91 L HN 0.662 nan 8.230 nan 0.000 0.421 92 c N 3.595 122.095 118.600 -0.167 0.000 2.358 92 c HA 0.924 5.494 4.570 0.000 0.000 0.342 92 c C 0.350 174.261 174.090 -0.298 0.000 1.234 92 c CA -0.264 55.719 56.329 -0.578 0.000 1.969 92 c CB 0.433 42.397 42.510 -0.911 0.000 2.346 92 c HN 0.926 nan 8.230 nan 0.000 0.525 93 A N 3.630 126.290 122.820 -0.267 0.000 2.569 93 A HA 0.973 5.293 4.320 0.000 0.000 0.290 93 A C -0.558 177.001 177.584 -0.042 0.000 1.136 93 A CA -0.064 51.762 52.037 -0.350 0.000 0.710 93 A CB 1.646 20.147 19.000 -0.833 0.000 1.303 93 A HN 1.648 nan 8.150 nan 0.000 0.413 94 S N -0.590 115.070 115.700 -0.066 0.000 2.607 94 S HA 0.920 5.390 4.470 0.000 0.000 0.273 94 S C -0.534 173.969 174.600 -0.162 0.000 1.148 94 S CA 0.179 58.372 58.200 -0.012 0.000 0.833 94 S CB 1.369 64.605 63.200 0.059 0.000 1.130 94 S HN 2.415 nan 8.310 nan 0.000 0.470 95 S N -0.058 115.473 115.700 -0.282 0.000 2.615 95 S HA 0.761 5.231 4.470 0.000 0.000 0.269 95 S C -1.605 172.630 174.600 -0.608 0.000 1.161 95 S CA -0.738 57.164 58.200 -0.497 0.000 0.817 95 S CB 1.694 64.734 63.200 -0.268 0.000 1.131 95 S HN 0.784 nan 8.310 nan 0.000 0.467 96 E N -0.041 119.792 120.200 -0.611 0.000 2.243 96 E HA 0.681 5.031 4.350 0.000 0.000 0.260 96 E C -0.504 175.800 176.600 -0.493 0.000 0.985 96 E CA -0.914 55.235 56.400 -0.418 0.000 0.858 96 E CB 2.119 31.652 29.700 -0.279 0.000 1.210 96 E HN 0.662 nan 8.360 nan 0.000 0.411 97 S N 1.011 116.536 115.700 -0.292 0.000 2.741 97 S HA 0.364 4.834 4.470 0.000 0.000 0.247 97 S C 0.024 174.519 174.600 -0.174 0.000 1.050 97 S CA -0.377 57.678 58.200 -0.242 0.000 1.025 97 S CB 0.467 63.602 63.200 -0.107 0.000 0.897 97 S HN 0.184 nan 8.310 nan 0.000 0.508 98 R N 0.611 120.997 120.500 -0.191 0.000 2.744 98 R HA 0.570 4.910 4.340 0.000 0.000 0.279 98 R C -1.048 175.181 176.300 -0.119 0.000 0.977 98 R CA -0.488 55.542 56.100 -0.117 0.000 0.906 98 R CB 1.633 31.888 30.300 -0.075 0.000 1.197 98 R HN 0.023 nan 8.270 nan 0.000 0.463 99 T N 0.734 115.246 114.554 -0.071 0.000 2.829 99 T HA 0.690 5.040 4.350 0.000 0.000 0.282 99 T C -0.235 174.447 174.700 -0.029 0.000 0.990 99 T CA -0.466 61.606 62.100 -0.048 0.000 1.028 99 T CB 1.605 70.462 68.868 -0.018 0.000 0.951 99 T HN 0.804 nan 8.240 nan 0.000 0.460 100 G N 2.347 111.135 108.800 -0.021 0.000 2.588 100 G HA2 0.196 4.156 3.960 0.000 0.000 0.239 100 G HA3 0.196 4.156 3.960 0.000 0.000 0.239 100 G C -0.097 174.797 174.900 -0.010 0.000 1.275 100 G CA -0.951 44.142 45.100 -0.012 0.000 1.181 100 G HN 1.118 nan 8.290 nan 0.000 0.595 101 I N 0.253 120.824 120.570 0.001 0.000 6.822 101 I HA -0.251 3.919 4.170 0.000 0.000 0.126 101 I C 0.340 176.464 176.117 0.011 0.000 1.756 101 I CA 0.641 61.947 61.300 0.009 0.000 2.250 101 I CB -0.339 37.666 38.000 0.009 0.000 3.407 101 I HN 0.738 nan 8.210 nan 0.000 0.229 102 N N 3.342 122.053 118.700 0.018 0.000 2.447 102 N HA 0.170 4.910 4.740 0.000 0.000 0.263 102 N C -0.150 175.429 175.510 0.116 0.000 1.226 102 N CA 0.708 53.768 53.050 0.018 0.000 0.906 102 N CB 0.229 38.743 38.487 0.045 0.000 1.060 102 N HN 0.346 nan 8.380 nan 0.000 0.468 103 Y N 0.852 121.155 120.300 0.006 0.000 2.659 103 Y HA -0.099 4.451 4.550 0.000 0.000 0.461 103 Y C 0.940 176.875 175.900 0.058 0.000 1.541 103 Y CA 1.250 59.367 58.100 0.028 0.000 1.827 103 Y CB -1.267 37.228 38.460 0.057 0.000 1.831 103 Y HN 1.091 nan 8.280 nan 0.000 0.429 104 G N -1.014 108.043 108.800 0.428 0.000 2.895 104 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 104 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 104 G C -1.638 173.517 174.900 0.424 0.000 1.108 104 G CA -0.655 44.636 45.100 0.319 0.000 0.761 104 G HN 0.944 nan 8.290 nan 0.000 0.611 105 Y N 0.541 120.896 120.300 0.092 0.000 2.352 105 Y HA 0.704 5.254 4.550 0.000 0.000 0.326 105 Y C 1.414 177.379 175.900 0.109 0.000 1.166 105 Y CA -0.872 57.244 58.100 0.026 0.000 1.182 105 Y CB 1.719 40.102 38.460 -0.128 0.000 1.216 105 Y HN 0.602 nan 8.280 nan 0.000 0.474 106 T N 3.729 118.371 114.554 0.146 0.000 2.882 106 T HA 0.542 4.892 4.350 0.000 0.000 0.287 106 T C -0.933 173.794 174.700 0.045 0.000 0.992 106 T CA -0.273 61.920 62.100 0.156 0.000 1.076 106 T CB 0.179 69.107 68.868 0.100 0.000 0.961 106 T HN 0.206 nan 8.240 nan 0.000 0.490 107 F N 0.561 120.527 119.950 0.026 0.000 2.546 107 F HA 0.625 5.152 4.527 0.000 0.000 0.320 107 F C 1.009 176.785 175.800 -0.040 0.000 1.076 107 F CA -0.808 57.196 58.000 0.007 0.000 0.928 107 F CB 1.485 40.478 39.000 -0.012 0.000 1.189 107 F HN 0.710 nan 8.300 nan 0.000 0.465 108 G N 0.140 108.998 108.800 0.097 0.000 2.516 108 G HA2 0.274 4.234 3.960 0.000 0.000 0.276 108 G HA3 0.274 4.234 3.960 0.000 0.000 0.276 108 G C 0.380 175.322 174.900 0.069 0.000 1.390 108 G CA -0.362 44.754 45.100 0.027 0.000 1.050 108 G HN 0.585 nan 8.290 nan 0.000 0.519 109 S N -0.876 114.845 115.700 0.035 0.000 2.540 109 S HA 0.438 4.908 4.470 0.000 0.000 0.218 109 S C 0.860 175.465 174.600 0.007 0.000 0.977 109 S CA 0.766 58.976 58.200 0.017 0.000 0.918 109 S CB -0.163 63.035 63.200 -0.003 0.000 0.806 109 S HN 1.774 nan 8.310 nan 0.000 0.496 110 G N 1.122 109.951 108.800 0.049 0.000 2.716 110 G HA2 -0.169 3.792 3.960 0.000 0.000 0.686 110 G HA3 -0.169 3.792 3.960 0.000 0.000 0.686 110 G C -0.540 174.366 174.900 0.009 0.000 1.337 110 G CA -0.695 44.453 45.100 0.080 0.000 0.829 110 G HN 0.200 nan 8.290 nan 0.000 0.599 111 T N 2.140 116.746 114.554 0.086 0.000 2.767 111 T HA 0.565 4.915 4.350 0.000 0.000 0.284 111 T C 0.729 175.427 174.700 -0.003 0.000 0.973 111 T CA -0.434 61.659 62.100 -0.012 0.000 0.996 111 T CB 1.019 69.925 68.868 0.064 0.000 0.927 111 T HN 0.595 nan 8.240 nan 0.000 0.456 112 R N 2.800 123.180 120.500 -0.200 0.000 2.230 112 R HA 0.416 4.756 4.340 0.000 0.000 0.337 112 R C -0.495 175.753 176.300 -0.087 0.000 1.063 112 R CA -0.483 55.529 56.100 -0.147 0.000 0.935 112 R CB 0.422 30.532 30.300 -0.317 0.000 1.121 112 R HN 0.495 nan 8.270 nan 0.000 0.486 113 L N 2.120 123.421 121.223 0.129 0.000 2.309 113 L HA 0.505 4.845 4.340 0.000 0.000 0.282 113 L C -0.851 176.173 176.870 0.256 0.000 1.036 113 L CA -0.019 54.919 54.840 0.164 0.000 0.806 113 L CB 1.951 44.084 42.059 0.124 0.000 1.220 113 L HN 0.413 nan 8.230 nan 0.000 0.429 114 T N 4.200 118.908 114.554 0.258 0.000 2.841 114 T HA 0.466 4.817 4.350 0.000 0.000 0.285 114 T C -0.728 174.069 174.700 0.161 0.000 0.991 114 T CA -0.391 61.837 62.100 0.213 0.000 0.966 114 T CB 1.648 70.612 68.868 0.161 0.000 0.962 114 T HN 0.347 nan 8.240 nan 0.000 0.438 115 V N 4.004 124.017 119.914 0.166 0.000 2.370 115 V HA 0.446 4.566 4.120 0.000 0.000 0.279 115 V C -0.026 176.163 176.094 0.157 0.000 1.029 115 V CA -0.701 61.688 62.300 0.150 0.000 0.870 115 V CB 1.482 33.408 31.823 0.171 0.000 0.984 115 V HN 0.716 nan 8.190 nan 0.000 0.451 116 V N 4.041 124.048 119.914 0.155 0.000 2.398 116 V HA 0.271 4.391 4.120 0.000 0.000 0.286 116 V C 1.119 177.301 176.094 0.146 0.000 1.026 116 V CA -0.306 62.103 62.300 0.182 0.000 0.868 116 V CB 1.449 33.413 31.823 0.236 0.000 0.982 116 V HN 1.003 nan 8.190 nan 0.000 0.443 117 E N 3.499 123.778 120.200 0.132 0.000 2.023 117 E HA -0.199 4.151 4.350 0.000 0.000 0.196 117 E C 0.686 177.341 176.600 0.092 0.000 1.003 117 E CA 1.701 58.159 56.400 0.097 0.000 0.809 117 E CB 0.136 29.884 29.700 0.080 0.000 0.755 117 E HN 0.759 nan 8.360 nan 0.000 0.449 118 D N -0.634 119.826 120.400 0.100 0.000 2.381 118 D HA 0.087 4.727 4.640 0.000 0.000 0.235 118 D C 0.235 176.612 176.300 0.127 0.000 1.068 118 D CA -0.406 53.645 54.000 0.084 0.000 0.832 118 D CB 1.356 42.187 40.800 0.051 0.000 1.101 118 D HN 0.092 nan 8.370 nan 0.000 0.515 119 L N 3.932 125.240 121.223 0.142 0.000 2.376 119 L HA -0.006 4.334 4.340 0.000 0.000 0.219 119 L C 1.847 178.889 176.870 0.287 0.000 1.133 119 L CA 0.762 55.747 54.840 0.241 0.000 0.816 119 L CB -1.057 41.185 42.059 0.305 0.000 0.933 119 L HN 0.425 nan 8.230 nan 0.000 0.449 120 N N -0.313 118.453 118.700 0.111 0.000 2.520 120 N HA -0.160 4.580 4.740 0.000 0.000 0.185 120 N C 1.611 177.112 175.510 -0.016 0.000 1.068 120 N CA 0.657 53.718 53.050 0.019 0.000 0.911 120 N CB 0.132 38.565 38.487 -0.089 0.000 0.961 120 N HN 0.065 nan 8.380 nan 0.000 0.446 121 K N -0.674 119.765 120.400 0.065 0.000 2.288 121 K HA 0.120 4.441 4.320 0.000 0.000 0.201 121 K C -0.133 176.583 176.600 0.194 0.000 1.048 121 K CA 0.109 56.452 56.287 0.093 0.000 0.956 121 K CB 0.065 32.564 32.500 -0.002 0.000 0.746 121 K HN -0.063 nan 8.250 nan 0.000 0.461 122 V N 2.153 122.180 119.914 0.188 0.000 2.572 122 V HA 0.112 4.232 4.120 0.000 0.000 0.291 122 V C -0.323 175.739 176.094 -0.054 0.000 1.039 122 V CA 0.240 62.719 62.300 0.298 0.000 1.055 122 V CB -0.024 31.941 31.823 0.237 0.000 0.969 122 V HN -0.014 nan 8.190 nan 0.000 0.482 123 F N 5.853 125.998 119.950 0.325 0.000 2.569 123 F HA 0.545 5.073 4.527 0.000 0.000 0.312 123 F C -2.241 173.455 175.800 -0.173 0.000 1.109 123 F CA -2.166 55.903 58.000 0.116 0.000 0.919 123 F CB 2.651 41.724 39.000 0.121 0.000 1.211 123 F HN 0.318 nan 8.300 nan 0.000 0.446 124 P HA 0.276 nan 4.420 nan 0.000 0.276 124 P C -2.833 174.233 177.300 -0.389 0.000 1.261 124 P CA -1.699 60.895 63.100 -0.843 0.000 0.800 124 P CB 0.604 32.046 31.700 -0.429 0.000 1.066 125 P HA 0.347 nan 4.420 nan 0.000 0.284 125 P C -0.613 176.663 177.300 -0.041 0.000 1.258 125 P CA -0.387 62.682 63.100 -0.052 0.000 0.824 125 P CB 1.049 32.692 31.700 -0.096 0.000 1.038 126 E N 0.168 120.388 120.200 0.033 0.000 2.249 126 E HA 0.411 4.761 4.350 0.000 0.000 0.280 126 E C -0.699 175.920 176.600 0.032 0.000 1.016 126 E CA -0.850 55.561 56.400 0.019 0.000 0.830 126 E CB 1.217 30.935 29.700 0.029 0.000 1.081 126 E HN 0.156 nan 8.360 nan 0.000 0.395 127 V N 1.780 121.693 119.914 -0.001 0.000 2.604 127 V HA 0.753 4.873 4.120 0.000 0.000 0.305 127 V C -0.482 175.600 176.094 -0.020 0.000 1.043 127 V CA -0.683 61.611 62.300 -0.009 0.000 0.888 127 V CB 1.603 33.392 31.823 -0.057 0.000 0.995 127 V HN 0.773 nan 8.190 nan 0.000 0.429 128 A N 3.730 126.546 122.820 -0.007 0.000 2.486 128 A HA 0.883 5.203 4.320 0.000 0.000 0.300 128 A C -1.310 176.207 177.584 -0.112 0.000 1.048 128 A CA -0.568 51.401 52.037 -0.115 0.000 0.696 128 A CB 2.092 20.974 19.000 -0.196 0.000 1.278 128 A HN 0.632 nan 8.150 nan 0.000 0.405 129 V N 2.117 121.903 119.914 -0.213 0.000 2.384 129 V HA 0.480 4.600 4.120 0.000 0.000 0.287 129 V C -1.173 174.768 176.094 -0.255 0.000 1.020 129 V CA -0.195 62.069 62.300 -0.058 0.000 0.850 129 V CB 0.871 32.729 31.823 0.057 0.000 0.987 129 V HN 0.671 nan 8.190 nan 0.000 0.436 130 F N 2.584 122.569 119.950 0.059 0.000 2.404 130 F HA 0.446 4.973 4.527 0.000 0.000 0.354 130 F C 0.877 176.634 175.800 -0.071 0.000 1.122 130 F CA -0.676 57.330 58.000 0.011 0.000 1.080 130 F CB 0.899 39.903 39.000 0.006 0.000 1.131 130 F HN 0.475 nan 8.300 nan 0.000 0.471 131 E N 4.163 124.380 120.200 0.028 0.000 2.398 131 E HA 0.160 4.510 4.350 0.000 0.000 0.263 131 E C -2.185 174.227 176.600 -0.313 0.000 1.046 131 E CA -1.720 54.559 56.400 -0.203 0.000 0.908 131 E CB 0.144 29.851 29.700 0.012 0.000 0.963 131 E HN 0.271 nan 8.360 nan 0.000 0.431 132 P HA -0.062 nan 4.420 nan 0.000 0.267 132 P C -0.553 176.576 177.300 -0.285 0.000 1.200 132 P CA 0.004 62.790 63.100 -0.524 0.000 0.772 132 P CB 0.655 31.857 31.700 -0.829 0.000 0.855 133 S N 1.211 116.815 115.700 -0.159 0.000 2.549 133 S HA 0.003 4.473 4.470 0.000 0.000 0.283 133 S C 1.268 175.843 174.600 -0.042 0.000 1.320 133 S CA -0.174 57.986 58.200 -0.067 0.000 1.058 133 S CB 0.239 63.415 63.200 -0.041 0.000 0.882 133 S HN 0.378 nan 8.310 nan 0.000 0.498 134 E N 3.662 123.868 120.200 0.010 0.000 2.347 134 E HA 0.111 4.461 4.350 0.000 0.000 0.196 134 E C 1.865 178.489 176.600 0.040 0.000 1.008 134 E CA 1.161 57.588 56.400 0.045 0.000 0.852 134 E CB -0.285 29.456 29.700 0.070 0.000 0.783 134 E HN 0.756 nan 8.360 nan 0.000 0.505 135 A N 0.490 123.327 122.820 0.028 0.000 1.897 135 A HA -0.175 4.145 4.320 0.000 0.000 0.215 135 A C 2.134 179.749 177.584 0.052 0.000 1.181 135 A CA 1.480 53.537 52.037 0.034 0.000 0.620 135 A CB -0.456 18.556 19.000 0.020 0.000 0.821 135 A HN 0.348 nan 8.150 nan 0.000 0.443 136 E N 0.063 120.279 120.200 0.026 0.000 2.017 136 E HA -0.197 4.153 4.350 0.000 0.000 0.193 136 E C 1.921 178.536 176.600 0.026 0.000 0.997 136 E CA 1.478 57.891 56.400 0.021 0.000 0.804 136 E CB -0.274 29.407 29.700 -0.031 0.000 0.757 136 E HN 0.610 nan 8.360 nan 0.000 0.448 137 I N 0.985 121.564 120.570 0.014 0.000 2.145 137 I HA -0.351 3.819 4.170 0.000 0.000 0.244 137 I C 2.634 178.785 176.117 0.058 0.000 1.075 137 I CA 1.370 62.692 61.300 0.037 0.000 1.332 137 I CB -0.300 37.739 38.000 0.065 0.000 1.033 137 I HN 0.115 nan 8.210 nan 0.000 0.410 138 S N -1.117 114.626 115.700 0.072 0.000 2.359 138 S HA -0.285 4.185 4.470 0.000 0.000 0.224 138 S C 1.960 176.633 174.600 0.121 0.000 1.035 138 S CA 1.461 59.712 58.200 0.085 0.000 1.018 138 S CB -0.482 62.763 63.200 0.076 0.000 0.876 138 S HN 0.566 nan 8.310 nan 0.000 0.448 139 H N -1.042 118.033 119.070 0.009 0.000 2.563 139 H HA 0.168 4.724 4.556 0.000 0.000 0.264 139 H C 1.547 176.877 175.328 0.003 0.000 0.957 139 H CA 1.106 57.157 56.048 0.005 0.000 1.173 139 H CB 0.443 30.205 29.762 -0.000 0.000 1.420 139 H HN 0.326 nan 8.280 nan 0.000 0.551 140 T N -0.622 113.889 114.554 -0.071 0.000 2.993 140 T HA 0.019 4.369 4.350 0.000 0.000 0.260 140 T C 0.207 174.869 174.700 -0.064 0.000 0.939 140 T CA 0.053 62.067 62.100 -0.143 0.000 0.886 140 T CB 0.318 69.105 68.868 -0.135 0.000 1.209 140 T HN 0.309 nan 8.240 nan 0.000 0.518 141 Q N 0.532 120.323 119.800 -0.014 0.000 2.452 141 Q HA -0.145 4.195 4.340 0.000 0.000 0.248 141 Q C -0.349 175.662 176.000 0.019 0.000 0.874 141 Q CA 1.279 57.091 55.803 0.015 0.000 1.208 141 Q CB -2.007 26.739 28.738 0.013 0.000 1.569 141 Q HN 0.585 nan 8.270 nan 0.000 0.579 142 K N -0.557 119.840 120.400 -0.004 0.000 2.395 142 K HA 0.857 5.177 4.320 0.000 0.000 0.247 142 K C -0.752 175.827 176.600 -0.035 0.000 0.973 142 K CA -0.192 56.089 56.287 -0.011 0.000 0.828 142 K CB 2.214 34.691 32.500 -0.039 0.000 1.272 142 K HN 0.090 nan 8.250 nan 0.000 0.439 143 A N 1.121 123.905 122.820 -0.060 0.000 2.353 143 A HA 0.500 4.820 4.320 0.000 0.000 0.299 143 A C -0.990 176.455 177.584 -0.231 0.000 1.089 143 A CA -0.643 51.293 52.037 -0.170 0.000 0.736 143 A CB 1.158 20.038 19.000 -0.200 0.000 1.195 143 A HN 0.533 nan 8.150 nan 0.000 0.447 144 T N 3.527 117.928 114.554 -0.256 0.000 2.788 144 T HA 0.495 4.846 4.350 0.000 0.000 0.296 144 T C -0.269 174.251 174.700 -0.299 0.000 1.009 144 T CA -0.132 61.822 62.100 -0.243 0.000 0.949 144 T CB 0.255 69.029 68.868 -0.156 0.000 0.946 144 T HN 0.401 nan 8.240 nan 0.000 0.453 145 L N 3.533 124.538 121.223 -0.363 0.000 2.350 145 L HA 0.520 4.860 4.340 0.000 0.000 0.275 145 L C -0.037 176.794 176.870 -0.065 0.000 1.099 145 L CA -0.327 54.334 54.840 -0.299 0.000 0.808 145 L CB 1.065 42.874 42.059 -0.416 0.000 1.149 145 L HN 0.358 nan 8.230 nan 0.000 0.442 146 V N 1.990 121.986 119.914 0.137 0.000 2.495 146 V HA 0.360 4.480 4.120 0.000 0.000 0.298 146 V C -0.518 175.851 176.094 0.459 0.000 1.031 146 V CA -0.687 61.777 62.300 0.274 0.000 0.871 146 V CB 1.813 33.716 31.823 0.133 0.000 0.988 146 V HN 0.896 nan 8.190 nan 0.000 0.432 147 c N 6.894 125.778 118.600 0.474 0.000 2.355 147 c HA 0.741 5.311 4.570 0.000 0.000 0.332 147 c C -0.552 173.654 174.090 0.194 0.000 1.255 147 c CA -0.486 55.984 56.329 0.235 0.000 1.792 147 c CB 0.175 42.563 42.510 -0.203 0.000 2.300 147 c HN 0.899 nan 8.230 nan 0.000 0.515 148 L N 5.567 126.920 121.223 0.217 0.000 2.404 148 L HA 0.633 4.974 4.340 0.000 0.000 0.272 148 L C -0.140 176.830 176.870 0.166 0.000 0.980 148 L CA -0.151 54.813 54.840 0.208 0.000 0.836 148 L CB 1.542 43.779 42.059 0.297 0.000 1.238 148 L HN 0.911 nan 8.230 nan 0.000 0.408 149 A N 2.832 125.751 122.820 0.166 0.000 2.271 149 A HA 0.770 5.090 4.320 0.000 0.000 0.317 149 A C -0.088 177.699 177.584 0.338 0.000 1.245 149 A CA -0.375 51.782 52.037 0.199 0.000 0.857 149 A CB 1.073 20.143 19.000 0.117 0.000 1.175 149 A HN 0.656 nan 8.150 nan 0.000 0.512 150 T N -1.122 113.592 114.554 0.267 0.000 2.924 150 T HA 0.675 5.025 4.350 0.000 0.000 0.291 150 T C 0.816 175.610 174.700 0.156 0.000 1.045 150 T CA -0.010 62.195 62.100 0.175 0.000 1.015 150 T CB 1.491 70.410 68.868 0.085 0.000 1.103 150 T HN 2.309 nan 8.240 nan 0.000 0.496 151 G N 1.046 109.834 108.800 -0.021 0.000 2.153 151 G HA2 -0.197 3.764 3.960 0.000 0.000 0.252 151 G HA3 -0.197 3.764 3.960 0.000 0.000 0.252 151 G C -0.114 174.800 174.900 0.024 0.000 0.994 151 G CA 0.315 45.369 45.100 -0.077 0.000 0.698 151 G HN 1.263 nan 8.290 nan 0.000 0.521 152 F N -1.062 118.947 119.950 0.098 0.000 2.377 152 F HA 0.834 5.361 4.527 0.000 0.000 0.328 152 F C -0.156 175.906 175.800 0.437 0.000 1.094 152 F CA -2.319 55.775 58.000 0.158 0.000 1.093 152 F CB 1.003 40.023 39.000 0.033 0.000 1.214 152 F HN 0.213 nan 8.300 nan 0.000 0.518 153 Y N 3.549 124.187 120.300 0.563 0.000 2.424 153 Y HA 0.403 4.953 4.550 0.000 0.000 0.323 153 Y C -2.840 173.379 175.900 0.532 0.000 1.174 153 Y CA -2.117 56.298 58.100 0.525 0.000 1.060 153 Y CB 2.012 40.717 38.460 0.408 0.000 1.314 153 Y HN 0.484 nan 8.280 nan 0.000 0.439 154 P HA 0.096 nan 4.420 nan 0.000 0.342 154 P C 0.132 177.289 177.300 -0.239 0.000 1.369 154 P CA 0.480 63.111 63.100 -0.781 0.000 0.800 154 P CB 1.023 32.180 31.700 -0.905 0.000 1.884 155 D N -2.042 117.985 120.400 -0.622 0.000 2.312 155 D HA -0.076 4.564 4.640 0.000 0.000 0.211 155 D C 0.071 176.278 176.300 -0.155 0.000 0.964 155 D CA 0.666 54.323 54.000 -0.572 0.000 0.877 155 D CB -0.533 39.928 40.800 -0.564 0.000 0.924 155 D HN 0.389 nan 8.370 nan 0.000 0.515 156 H N -0.212 118.812 119.070 -0.076 0.000 2.908 156 H HA 0.353 4.909 4.556 0.000 0.000 0.269 156 H C 0.045 175.182 175.328 -0.318 0.000 1.303 156 H CA -0.880 54.992 56.048 -0.294 0.000 1.341 156 H CB 0.599 30.105 29.762 -0.426 0.000 1.519 156 H HN -0.163 nan 8.280 nan 0.000 0.505 157 V N 0.207 120.019 119.914 -0.169 0.000 3.102 157 V HA 0.587 4.707 4.120 0.000 0.000 0.312 157 V C -0.489 175.547 176.094 -0.096 0.000 1.135 157 V CA -1.062 61.121 62.300 -0.194 0.000 1.022 157 V CB 2.866 34.424 31.823 -0.442 0.000 1.056 157 V HN 0.631 nan 8.190 nan 0.000 0.436 158 E N 1.889 122.057 120.200 -0.054 0.000 2.281 158 E HA 0.498 4.848 4.350 0.000 0.000 0.266 158 E C -1.491 175.106 176.600 -0.004 0.000 0.893 158 E CA -0.444 55.977 56.400 0.035 0.000 0.798 158 E CB 2.623 32.409 29.700 0.143 0.000 1.245 158 E HN 0.809 nan 8.360 nan 0.000 0.410 159 L N 2.754 123.970 121.223 -0.011 0.000 2.325 159 L HA 0.607 4.947 4.340 0.000 0.000 0.279 159 L C -0.703 176.139 176.870 -0.046 0.000 1.054 159 L CA -0.079 54.721 54.840 -0.067 0.000 0.804 159 L CB 1.001 43.002 42.059 -0.097 0.000 1.200 159 L HN 0.646 nan 8.230 nan 0.000 0.436 160 S N 1.834 117.482 115.700 -0.087 0.000 2.579 160 S HA 0.598 5.068 4.470 0.000 0.000 0.272 160 S C -1.620 172.894 174.600 -0.144 0.000 1.141 160 S CA -0.857 57.301 58.200 -0.070 0.000 0.843 160 S CB 0.975 64.209 63.200 0.056 0.000 1.122 160 S HN 0.610 nan 8.310 nan 0.000 0.468 161 W N 0.255 121.457 121.300 -0.164 0.000 2.606 161 W HA 0.714 5.374 4.660 0.000 0.000 0.332 161 W C -1.547 174.762 176.519 -0.349 0.000 1.052 161 W CA -0.256 57.039 57.345 -0.083 0.000 1.223 161 W CB 1.600 31.009 29.460 -0.086 0.000 1.383 161 W HN 0.697 nan 8.180 nan 0.000 0.524 162 W N 2.865 124.315 121.300 0.250 0.000 2.687 162 W HA 0.563 5.223 4.660 0.000 0.000 0.328 162 W C -1.335 175.234 176.519 0.085 0.000 1.012 162 W CA -0.823 56.592 57.345 0.116 0.000 1.262 162 W CB 1.045 30.542 29.460 0.061 0.000 1.331 162 W HN -0.172 nan 8.180 nan 0.000 0.433 163 V N 4.932 124.958 119.914 0.187 0.000 2.370 163 V HA 0.223 4.344 4.120 0.000 0.000 0.283 163 V C 0.224 176.348 176.094 0.050 0.000 1.023 163 V CA -0.834 61.492 62.300 0.042 0.000 0.857 163 V CB 1.312 33.174 31.823 0.065 0.000 0.985 163 V HN 0.692 nan 8.190 nan 0.000 0.443 164 N N 4.452 123.134 118.700 -0.030 0.000 2.708 164 N HA -0.234 4.506 4.740 0.000 0.000 0.249 164 N C 1.148 176.722 175.510 0.107 0.000 1.097 164 N CA 1.610 54.673 53.050 0.022 0.000 0.710 164 N CB -1.133 37.364 38.487 0.017 0.000 1.032 164 N HN 1.420 nan 8.380 nan 0.000 0.551 165 G N -1.731 107.188 108.800 0.198 0.000 2.234 165 G HA2 -0.325 3.635 3.960 0.000 0.000 0.235 165 G HA3 -0.325 3.635 3.960 0.000 0.000 0.235 165 G C -0.043 175.110 174.900 0.421 0.000 0.997 165 G CA 0.578 45.818 45.100 0.233 0.000 0.623 165 G HN 0.506 nan 8.290 nan 0.000 0.514 166 K N 1.066 121.671 120.400 0.342 0.000 2.138 166 K HA 0.539 4.859 4.320 0.000 0.000 0.263 166 K C 0.062 176.669 176.600 0.011 0.000 0.965 166 K CA -0.663 55.785 56.287 0.268 0.000 0.868 166 K CB 2.057 34.624 32.500 0.111 0.000 1.083 166 K HN 0.284 nan 8.250 nan 0.000 0.443 167 E N 1.954 121.827 120.200 -0.544 0.000 2.413 167 E HA 0.075 4.425 4.350 0.000 0.000 0.263 167 E C -0.639 175.647 176.600 -0.523 0.000 1.015 167 E CA -0.345 55.412 56.400 -1.071 0.000 0.916 167 E CB 0.757 29.648 29.700 -1.347 0.000 0.947 167 E HN 0.388 nan 8.360 nan 0.000 0.440 168 V N 1.485 121.084 119.914 -0.526 0.000 3.001 168 V HA 0.443 4.563 4.120 0.000 0.000 0.314 168 V C -0.575 175.186 176.094 -0.555 0.000 1.099 168 V CA -0.466 61.621 62.300 -0.355 0.000 0.989 168 V CB 1.798 33.515 31.823 -0.176 0.000 1.040 168 V HN 0.859 nan 8.190 nan 0.000 0.434 169 H N 0.137 119.161 119.070 -0.078 0.000 3.583 169 H HA 0.373 4.929 4.556 0.000 0.000 0.251 169 H C 1.204 176.498 175.328 -0.058 0.000 1.060 169 H CA 0.582 56.601 56.048 -0.048 0.000 1.159 169 H CB 0.681 30.418 29.762 -0.042 0.000 1.496 169 H HN 0.687 nan 8.280 nan 0.000 0.540 170 S N 0.460 116.175 115.700 0.025 0.000 2.525 170 S HA 0.334 4.804 4.470 0.000 0.000 0.285 170 S C 1.311 175.864 174.600 -0.079 0.000 1.283 170 S CA 0.936 59.120 58.200 -0.027 0.000 1.072 170 S CB -0.118 63.051 63.200 -0.051 0.000 0.867 170 S HN 0.848 nan 8.310 nan 0.000 0.492 171 G N 2.931 111.688 108.800 -0.072 0.000 2.148 171 G HA2 -0.206 3.755 3.960 0.000 0.000 0.254 171 G HA3 -0.206 3.755 3.960 0.000 0.000 0.254 171 G C 0.027 174.845 174.900 -0.137 0.000 0.981 171 G CA 0.164 45.200 45.100 -0.107 0.000 0.670 171 G HN 0.803 nan 8.290 nan 0.000 0.528 172 V N -0.240 119.620 119.914 -0.090 0.000 2.612 172 V HA 0.741 4.861 4.120 0.000 0.000 0.301 172 V C 0.364 176.473 176.094 0.025 0.000 1.046 172 V CA -0.377 61.884 62.300 -0.066 0.000 0.946 172 V CB 1.872 33.698 31.823 0.006 0.000 1.003 172 V HN 0.520 nan 8.190 nan 0.000 0.459 173 C N 3.106 122.447 119.300 0.068 0.000 2.686 173 C HA 0.798 5.258 4.460 0.000 0.000 0.318 173 C C -0.109 174.969 174.990 0.146 0.000 1.160 173 C CA -0.099 58.971 59.018 0.088 0.000 1.396 173 C CB 1.669 29.439 27.740 0.050 0.000 1.924 173 C HN 0.989 nan 8.230 nan 0.000 0.471 174 T N 3.326 117.959 114.554 0.131 0.000 2.893 174 T HA 0.343 4.693 4.350 0.000 0.000 0.293 174 T C -1.222 173.542 174.700 0.106 0.000 1.027 174 T CA -0.458 61.725 62.100 0.138 0.000 0.988 174 T CB 1.370 70.323 68.868 0.141 0.000 1.043 174 T HN 0.645 nan 8.240 nan 0.000 0.461 175 D N 3.381 123.844 120.400 0.105 0.000 2.525 175 D HA 0.085 4.725 4.640 0.000 0.000 0.235 175 D C -1.260 175.094 176.300 0.091 0.000 1.137 175 D CA -1.285 52.771 54.000 0.093 0.000 0.868 175 D CB 0.908 41.770 40.800 0.102 0.000 1.180 175 D HN 0.219 nan 8.370 nan 0.000 0.465 176 P HA -0.092 nan 4.420 nan 0.000 0.218 176 P C 0.019 177.369 177.300 0.082 0.000 1.149 176 P CA 1.075 64.217 63.100 0.071 0.000 0.817 176 P CB 0.505 32.238 31.700 0.054 0.000 0.785 177 Q N -1.747 118.108 119.800 0.091 0.000 2.377 177 Q HA 0.377 4.717 4.340 0.000 0.000 0.279 177 Q C -2.749 173.330 176.000 0.133 0.000 1.049 177 Q CA -2.301 53.566 55.803 0.106 0.000 0.825 177 Q CB 2.163 30.957 28.738 0.093 0.000 1.401 177 Q HN -0.150 nan 8.270 nan 0.000 0.404 178 P HA 0.022 nan 4.420 nan 0.000 0.269 178 P C -1.136 176.300 177.300 0.226 0.000 1.217 178 P CA -0.065 63.166 63.100 0.218 0.000 0.783 178 P CB 0.381 32.202 31.700 0.201 0.000 0.898 179 L N -0.283 121.064 121.223 0.208 0.000 2.322 179 L HA 0.596 4.936 4.340 0.000 0.000 0.269 179 L C -0.700 176.229 176.870 0.099 0.000 1.012 179 L CA -1.133 53.794 54.840 0.146 0.000 0.815 179 L CB 1.944 44.048 42.059 0.075 0.000 1.295 179 L HN 0.172 nan 8.230 nan 0.000 0.438 180 K N 2.006 122.400 120.400 -0.010 0.000 2.276 180 K HA 0.172 4.492 4.320 0.000 0.000 0.285 180 K C 0.567 177.065 176.600 -0.172 0.000 1.062 180 K CA -0.119 56.039 56.287 -0.214 0.000 0.918 180 K CB 1.477 33.864 32.500 -0.189 0.000 1.055 180 K HN 0.638 nan 8.250 nan 0.000 0.477 181 E N 1.924 121.988 120.200 -0.227 0.000 2.153 181 E HA -0.193 4.157 4.350 0.000 0.000 0.194 181 E C -0.021 176.497 176.600 -0.137 0.000 0.988 181 E CA 1.125 57.429 56.400 -0.160 0.000 0.811 181 E CB 0.211 29.806 29.700 -0.174 0.000 0.746 181 E HN 0.391 nan 8.360 nan 0.000 0.466 182 Q N -0.830 118.873 119.800 -0.161 0.000 3.064 182 Q HA 0.123 4.463 4.340 0.000 0.000 0.258 182 Q C -2.177 173.755 176.000 -0.113 0.000 0.972 182 Q CA -1.418 54.311 55.803 -0.122 0.000 0.761 182 Q CB 1.532 30.195 28.738 -0.124 0.000 1.281 182 Q HN -0.037 nan 8.270 nan 0.000 0.455 183 P HA -0.251 nan 4.420 nan 0.000 0.217 183 P C 0.722 177.993 177.300 -0.049 0.000 1.151 183 P CA 1.353 64.413 63.100 -0.066 0.000 0.849 183 P CB 0.327 32.003 31.700 -0.040 0.000 0.787 184 A N -1.747 121.045 122.820 -0.046 0.000 2.235 184 A HA 0.042 4.362 4.320 0.000 0.000 0.208 184 A C 0.942 178.504 177.584 -0.036 0.000 1.172 184 A CA 0.358 52.375 52.037 -0.033 0.000 0.786 184 A CB -0.930 18.053 19.000 -0.028 0.000 0.804 184 A HN 0.149 nan 8.150 nan 0.000 0.479 185 L N 0.845 122.035 121.223 -0.056 0.000 2.275 185 L HA 0.198 4.538 4.340 0.000 0.000 0.288 185 L C 0.645 177.487 176.870 -0.048 0.000 1.046 185 L CA -0.957 53.848 54.840 -0.059 0.000 0.805 185 L CB 1.308 43.315 42.059 -0.087 0.000 1.193 185 L HN 0.246 nan 8.230 nan 0.000 0.426 186 N N 1.787 120.475 118.700 -0.020 0.000 2.037 186 N HA -0.232 4.508 4.740 0.000 0.000 0.196 186 N C 0.519 176.042 175.510 0.021 0.000 1.034 186 N CA 1.585 54.645 53.050 0.016 0.000 0.861 186 N CB -0.468 38.035 38.487 0.027 0.000 1.039 186 N HN 0.670 nan 8.380 nan 0.000 0.427 187 D N -0.965 119.397 120.400 -0.063 0.000 2.889 187 D HA 0.173 4.814 4.640 0.000 0.000 0.243 187 D C -0.450 175.651 176.300 -0.333 0.000 1.270 187 D CA -0.449 53.419 54.000 -0.219 0.000 0.838 187 D CB -0.184 40.439 40.800 -0.296 0.000 1.040 187 D HN 0.019 nan 8.370 nan 0.000 0.480 188 S N 0.160 115.738 115.700 -0.204 0.000 2.562 188 S HA 0.218 4.689 4.470 0.000 0.000 0.281 188 S C 0.486 174.885 174.600 -0.335 0.000 1.333 188 S CA -0.686 57.349 58.200 -0.273 0.000 1.052 188 S CB 0.540 63.568 63.200 -0.286 0.000 0.884 188 S HN 0.232 nan 8.310 nan 0.000 0.506 189 R N 1.807 122.132 120.500 -0.292 0.000 2.577 189 R HA 0.415 4.755 4.340 0.000 0.000 0.269 189 R C -0.929 175.077 176.300 -0.489 0.000 1.084 189 R CA -0.227 55.752 56.100 -0.202 0.000 1.163 189 R CB 0.440 30.642 30.300 -0.163 0.000 1.100 189 R HN 0.613 nan 8.270 nan 0.000 0.547 190 Y N -0.910 119.111 120.300 -0.466 0.000 2.598 190 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 190 Y C 0.024 175.430 175.900 -0.822 0.000 1.038 190 Y CA -1.017 56.690 58.100 -0.655 0.000 1.100 190 Y CB 2.088 40.069 38.460 -0.799 0.000 1.281 190 Y HN 0.608 nan 8.280 nan 0.000 0.488 191 A N 1.394 124.092 122.820 -0.204 0.000 2.469 191 A HA 0.876 5.197 4.320 0.000 0.000 0.299 191 A C -2.197 175.529 177.584 0.236 0.000 1.098 191 A CA -0.696 51.359 52.037 0.029 0.000 0.737 191 A CB 1.803 20.822 19.000 0.031 0.000 1.312 191 A HN 0.664 nan 8.150 nan 0.000 0.414 192 L N 0.966 122.390 121.223 0.335 0.000 2.513 192 L HA 0.682 5.022 4.340 0.000 0.000 0.261 192 L C -0.233 176.744 176.870 0.179 0.000 0.945 192 L CA 0.202 55.202 54.840 0.266 0.000 0.848 192 L CB 2.318 44.571 42.059 0.323 0.000 1.334 192 L HN 0.993 nan 8.230 nan 0.000 0.407 193 S N 2.214 117.997 115.700 0.139 0.000 2.568 193 S HA 0.932 5.402 4.470 0.000 0.000 0.302 193 S C -0.569 174.117 174.600 0.143 0.000 1.082 193 S CA -0.594 57.682 58.200 0.126 0.000 1.009 193 S CB 1.902 65.159 63.200 0.095 0.000 1.069 193 S HN 0.728 nan 8.310 nan 0.000 0.500 194 S N 0.074 115.891 115.700 0.196 0.000 2.661 194 S HA 0.786 5.256 4.470 0.000 0.000 0.285 194 S C -1.389 173.430 174.600 0.364 0.000 1.138 194 S CA -0.892 57.488 58.200 0.299 0.000 0.855 194 S CB 1.378 64.803 63.200 0.374 0.000 1.136 194 S HN 0.794 nan 8.310 nan 0.000 0.484 195 R N 0.649 121.336 120.500 0.311 0.000 2.673 195 R HA 0.691 5.031 4.340 0.000 0.000 0.281 195 R C -1.861 174.349 176.300 -0.150 0.000 0.991 195 R CA -0.631 55.530 56.100 0.101 0.000 0.896 195 R CB 1.908 32.223 30.300 0.025 0.000 1.201 195 R HN 0.435 nan 8.270 nan 0.000 0.457 196 L N 1.849 122.796 121.223 -0.460 0.000 2.441 196 L HA 0.542 4.882 4.340 0.000 0.000 0.270 196 L C -1.260 175.351 176.870 -0.431 0.000 0.973 196 L CA -0.287 54.136 54.840 -0.694 0.000 0.842 196 L CB 1.590 42.743 42.059 -1.510 0.000 1.239 196 L HN 0.562 nan 8.230 nan 0.000 0.406 197 R N 4.124 124.456 120.500 -0.280 0.000 2.338 197 R HA 0.856 5.196 4.340 0.000 0.000 0.317 197 R C -1.020 175.196 176.300 -0.141 0.000 0.968 197 R CA -0.513 55.474 56.100 -0.189 0.000 0.849 197 R CB 1.449 31.667 30.300 -0.136 0.000 1.128 197 R HN 0.641 nan 8.270 nan 0.000 0.448 198 V N 0.300 120.166 119.914 -0.080 0.000 3.155 198 V HA 0.634 4.754 4.120 0.000 0.000 0.313 198 V C -0.201 175.920 176.094 0.045 0.000 1.162 198 V CA -1.089 61.205 62.300 -0.009 0.000 1.048 198 V CB 1.756 33.669 31.823 0.148 0.000 1.092 198 V HN 0.858 nan 8.190 nan 0.000 0.447 199 S N 0.641 116.390 115.700 0.082 0.000 2.576 199 S HA 0.554 5.024 4.470 0.000 0.000 0.276 199 S C 1.302 176.027 174.600 0.208 0.000 1.339 199 S CA 0.051 58.318 58.200 0.113 0.000 1.039 199 S CB 1.117 64.378 63.200 0.102 0.000 0.902 199 S HN 1.854 nan 8.310 nan 0.000 0.516 200 A N 2.669 125.585 122.820 0.160 0.000 1.917 200 A HA -0.126 4.194 4.320 0.000 0.000 0.219 200 A C 2.475 180.204 177.584 0.240 0.000 1.182 200 A CA 2.285 54.445 52.037 0.205 0.000 0.633 200 A CB -2.105 16.979 19.000 0.140 0.000 0.819 200 A HN 1.211 nan 8.150 nan 0.000 0.448 201 T N -3.303 111.366 114.554 0.190 0.000 2.803 201 T HA -0.207 4.143 4.350 0.000 0.000 0.269 201 T C 1.664 176.489 174.700 0.209 0.000 1.052 201 T CA 1.608 63.808 62.100 0.166 0.000 1.136 201 T CB -0.520 68.429 68.868 0.135 0.000 0.864 201 T HN 0.334 nan 8.240 nan 0.000 0.467 202 F N 0.750 120.786 119.950 0.143 0.000 2.098 202 F HA 0.111 4.638 4.527 0.000 0.000 0.294 202 F C 2.366 178.331 175.800 0.276 0.000 1.107 202 F CA 0.948 59.055 58.000 0.177 0.000 1.234 202 F CB -0.473 38.633 39.000 0.177 0.000 1.002 202 F HN 0.268 nan 8.300 nan 0.000 0.472 203 W N 1.348 122.783 121.300 0.226 0.000 2.374 203 W HA -0.210 4.450 4.660 0.000 0.000 0.288 203 W C 1.449 178.008 176.519 0.067 0.000 1.218 203 W CA 1.503 58.922 57.345 0.124 0.000 1.245 203 W CB -0.428 29.046 29.460 0.024 0.000 1.126 203 W HN 0.195 nan 8.180 nan 0.000 0.545 204 Q N 0.009 119.796 119.800 -0.022 0.000 2.444 204 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 204 Q C 0.143 176.052 176.000 -0.153 0.000 0.948 204 Q CA 0.320 56.050 55.803 -0.123 0.000 0.946 204 Q CB -0.173 28.588 28.738 0.039 0.000 1.027 204 Q HN -0.031 nan 8.270 nan 0.000 0.513 205 D N 1.025 121.321 120.400 -0.174 0.000 2.352 205 D HA 0.026 4.666 4.640 0.000 0.000 0.245 205 D C -1.701 174.496 176.300 -0.172 0.000 1.224 205 D CA -2.131 51.772 54.000 -0.162 0.000 0.879 205 D CB 1.302 41.980 40.800 -0.203 0.000 1.057 205 D HN 0.021 nan 8.370 nan 0.000 0.491 206 P HA -0.094 nan 4.420 nan 0.000 0.228 206 P C 0.845 178.182 177.300 0.062 0.000 1.151 206 P CA 0.518 63.576 63.100 -0.070 0.000 0.770 206 P CB 0.384 32.039 31.700 -0.074 0.000 0.786 207 R N -0.500 120.022 120.500 0.036 0.000 2.334 207 R HA 0.168 4.508 4.340 0.000 0.000 0.220 207 R C 0.276 176.644 176.300 0.113 0.000 0.917 207 R CA -0.056 56.128 56.100 0.141 0.000 1.073 207 R CB -0.258 30.074 30.300 0.052 0.000 1.056 207 R HN 0.372 nan 8.270 nan 0.000 0.506 208 N N 0.641 119.294 118.700 -0.079 0.000 2.524 208 N HA 0.059 4.799 4.740 0.000 0.000 0.283 208 N C -0.712 174.495 175.510 -0.504 0.000 1.142 208 N CA -0.227 52.596 53.050 -0.378 0.000 0.984 208 N CB 0.907 38.943 38.487 -0.752 0.000 1.155 208 N HN 0.078 nan 8.380 nan 0.000 0.467 209 H N 2.171 120.688 119.070 -0.922 0.000 2.589 209 H HA 0.348 4.904 4.556 0.000 0.000 0.351 209 H C -1.549 173.289 175.328 -0.816 0.000 1.074 209 H CA -0.616 54.779 56.048 -1.088 0.000 1.203 209 H CB 0.693 29.717 29.762 -1.230 0.000 1.558 209 H HN 0.439 nan 8.280 nan 0.000 0.522 210 F N 3.893 123.363 119.950 -0.800 0.000 2.493 210 F HA 0.454 4.981 4.527 0.000 0.000 0.329 210 F C 0.273 175.850 175.800 -0.372 0.000 1.126 210 F CA -0.842 56.974 58.000 -0.307 0.000 0.937 210 F CB 1.845 40.880 39.000 0.059 0.000 1.146 210 F HN 0.323 nan 8.300 nan 0.000 0.442 211 R N 2.382 122.926 120.500 0.073 0.000 2.502 211 R HA 0.581 4.921 4.340 0.000 0.000 0.300 211 R C -1.630 174.771 176.300 0.169 0.000 0.984 211 R CA -0.498 55.644 56.100 0.070 0.000 0.882 211 R CB 1.526 31.847 30.300 0.034 0.000 1.180 211 R HN 0.906 nan 8.270 nan 0.000 0.444 212 c N 4.430 122.991 118.600 -0.064 0.000 2.347 212 c HA 0.390 4.960 4.570 0.000 0.000 0.353 212 c C -0.291 173.682 174.090 -0.195 0.000 1.273 212 c CA -0.186 55.900 56.329 -0.405 0.000 1.861 212 c CB 0.695 42.792 42.510 -0.687 0.000 2.420 212 c HN 0.874 nan 8.230 nan 0.000 0.542 213 Q N 4.790 124.515 119.800 -0.125 0.000 2.331 213 Q HA 0.633 4.973 4.340 0.000 0.000 0.267 213 Q C -1.649 174.298 176.000 -0.088 0.000 1.006 213 Q CA -0.464 55.302 55.803 -0.062 0.000 0.818 213 Q CB 1.755 30.515 28.738 0.037 0.000 1.276 213 Q HN 0.705 nan 8.270 nan 0.000 0.450 214 V N 4.186 124.033 119.914 -0.111 0.000 2.357 214 V HA 0.199 4.319 4.120 0.000 0.000 0.284 214 V C -0.381 175.644 176.094 -0.114 0.000 1.018 214 V CA -0.716 61.508 62.300 -0.127 0.000 0.841 214 V CB 1.382 33.101 31.823 -0.174 0.000 0.991 214 V HN 0.773 nan 8.190 nan 0.000 0.437 215 Q N 4.454 124.188 119.800 -0.111 0.000 2.294 215 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 215 Q C -1.307 174.540 176.000 -0.256 0.000 0.955 215 Q CA 0.011 55.706 55.803 -0.180 0.000 0.936 215 Q CB 0.998 29.639 28.738 -0.161 0.000 1.188 215 Q HN 0.583 nan 8.270 nan 0.000 0.420 216 F N 5.102 124.784 119.950 -0.446 0.000 2.427 216 F HA 0.439 4.966 4.527 0.000 0.000 0.346 216 F C -1.592 173.907 175.800 -0.502 0.000 1.120 216 F CA -0.997 56.761 58.000 -0.403 0.000 1.033 216 F CB 0.740 39.589 39.000 -0.251 0.000 1.126 216 F HN 0.553 nan 8.300 nan 0.000 0.462 217 Y N 5.029 124.816 120.300 -0.854 0.000 2.341 217 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 217 Y C 0.691 175.986 175.900 -1.008 0.000 0.997 217 Y CA 0.059 57.746 58.100 -0.689 0.000 1.149 217 Y CB 1.180 39.417 38.460 -0.372 0.000 1.171 217 Y HN 0.781 nan 8.280 nan 0.000 0.494 218 G N 1.654 110.145 108.800 -0.515 0.000 2.896 218 G HA2 0.424 4.384 3.960 0.000 0.000 0.247 218 G HA3 0.424 4.384 3.960 0.000 0.000 0.247 218 G C -1.442 173.401 174.900 -0.095 0.000 1.187 218 G CA -0.869 44.017 45.100 -0.356 0.000 0.837 218 G HN 0.252 nan 8.290 nan 0.000 0.559 219 L N 0.869 122.068 121.223 -0.040 0.000 2.476 219 L HA 0.553 4.893 4.340 0.000 0.000 0.264 219 L C 1.131 177.979 176.870 -0.038 0.000 1.224 219 L CA 0.025 54.844 54.840 -0.036 0.000 0.821 219 L CB 1.438 43.444 42.059 -0.089 0.000 1.101 219 L HN 0.486 nan 8.230 nan 0.000 0.488 220 S N 0.116 115.806 115.700 -0.017 0.000 2.654 220 S HA 0.204 4.674 4.470 0.000 0.000 0.283 220 S C 1.102 175.691 174.600 -0.018 0.000 1.180 220 S CA -0.363 57.830 58.200 -0.011 0.000 1.021 220 S CB 0.787 63.990 63.200 0.005 0.000 1.018 220 S HN 0.691 nan 8.310 nan 0.000 0.532 221 E N 1.690 121.881 120.200 -0.015 0.000 2.136 221 E HA -0.287 4.063 4.350 0.000 0.000 0.208 221 E C 1.421 178.020 176.600 -0.001 0.000 1.035 221 E CA 2.344 58.735 56.400 -0.015 0.000 0.838 221 E CB -0.151 29.545 29.700 -0.007 0.000 0.748 221 E HN 0.788 nan 8.360 nan 0.000 0.459 222 N N -0.178 118.529 118.700 0.012 0.000 2.356 222 N HA -0.059 4.682 4.740 0.000 0.000 0.178 222 N C -0.312 175.227 175.510 0.047 0.000 1.075 222 N CA 0.116 53.182 53.050 0.027 0.000 0.889 222 N CB -0.058 38.442 38.487 0.021 0.000 0.999 222 N HN -0.024 nan 8.380 nan 0.000 0.464 223 D N 2.780 123.209 120.400 0.048 0.000 2.662 223 D HA -0.041 4.599 4.640 0.000 0.000 0.233 223 D C 0.202 176.580 176.300 0.130 0.000 1.129 223 D CA 0.814 54.860 54.000 0.078 0.000 0.851 223 D CB 0.729 41.573 40.800 0.073 0.000 1.152 223 D HN 0.234 nan 8.370 nan 0.000 0.507 224 E N 1.396 121.676 120.200 0.133 0.000 2.467 224 E HA 0.002 4.352 4.350 0.000 0.000 0.264 224 E C -0.344 176.434 176.600 0.296 0.000 1.020 224 E CA 0.616 57.111 56.400 0.160 0.000 0.945 224 E CB 0.832 30.590 29.700 0.097 0.000 0.942 224 E HN 0.458 nan 8.360 nan 0.000 0.449 225 W N 2.522 123.825 121.300 0.004 0.000 3.889 225 W HA 0.047 4.708 4.660 0.000 0.000 0.310 225 W C -0.893 175.626 176.519 -0.001 0.000 1.167 225 W CA -0.432 56.913 57.345 -0.000 0.000 1.299 225 W CB 1.126 30.586 29.460 0.000 0.000 1.214 225 W HN 0.554 nan 8.180 nan 0.000 0.451 226 T N 0.166 114.434 114.554 -0.477 0.000 3.252 226 T HA 0.226 4.576 4.350 0.000 0.000 0.286 226 T C 0.013 174.468 174.700 -0.409 0.000 1.013 226 T CA -0.135 61.781 62.100 -0.306 0.000 0.914 226 T CB 0.649 69.409 68.868 -0.180 0.000 1.131 226 T HN 0.257 nan 8.240 nan 0.000 0.529 227 Q N 0.977 120.314 119.800 -0.772 0.000 2.195 227 Q HA 0.432 4.772 4.340 0.000 0.000 0.250 227 Q C 0.353 176.304 176.000 -0.082 0.000 0.988 227 Q CA -0.743 54.766 55.803 -0.490 0.000 0.911 227 Q CB 1.386 29.677 28.738 -0.746 0.000 1.258 227 Q HN 0.118 nan 8.270 nan 0.000 0.475 228 D N 0.638 121.042 120.400 0.007 0.000 2.120 228 D HA -0.055 4.585 4.640 0.000 0.000 0.202 228 D C 0.236 176.637 176.300 0.170 0.000 0.972 228 D CA 0.647 54.697 54.000 0.084 0.000 0.837 228 D CB 0.368 41.197 40.800 0.048 0.000 0.989 228 D HN 0.450 nan 8.370 nan 0.000 0.469 229 R N 1.298 121.925 120.500 0.212 0.000 2.817 229 R HA 0.307 4.647 4.340 0.000 0.000 0.264 229 R C 0.199 176.669 176.300 0.284 0.000 1.009 229 R CA -0.234 56.005 56.100 0.232 0.000 1.133 229 R CB 0.193 30.638 30.300 0.240 0.000 1.013 229 R HN -0.156 nan 8.270 nan 0.000 0.453 230 A N 1.836 124.736 122.820 0.133 0.000 2.445 230 A HA 0.061 4.381 4.320 0.000 0.000 0.242 230 A C 0.116 177.598 177.584 -0.169 0.000 1.075 230 A CA -0.351 51.705 52.037 0.032 0.000 0.777 230 A CB 0.174 19.169 19.000 -0.008 0.000 1.013 230 A HN 0.746 nan 8.150 nan 0.000 0.493 231 K N 2.816 122.972 120.400 -0.406 0.000 2.453 231 K HA 0.077 4.397 4.320 0.000 0.000 0.280 231 K C -1.988 174.257 176.600 -0.592 0.000 1.045 231 K CA -0.939 54.773 56.287 -0.959 0.000 1.059 231 K CB 0.379 32.484 32.500 -0.659 0.000 0.901 231 K HN 0.428 nan 8.250 nan 0.000 0.475 232 P HA -0.013 nan 4.420 nan 0.000 0.235 232 P C -0.227 177.025 177.300 -0.080 0.000 1.765 232 P CA -0.257 62.692 63.100 -0.252 0.000 1.034 232 P CB -0.343 31.234 31.700 -0.206 0.000 1.984 233 V N -0.701 119.152 119.914 -0.102 0.000 3.133 233 V HA 0.299 4.420 4.120 0.000 0.000 0.305 233 V C 0.666 176.781 176.094 0.035 0.000 1.084 233 V CA -0.345 61.924 62.300 -0.053 0.000 1.089 233 V CB -0.410 31.366 31.823 -0.079 0.000 1.073 233 V HN 0.148 nan 8.190 nan 0.000 0.477 234 T N 4.525 119.056 114.554 -0.038 0.000 2.905 234 T HA 0.352 4.702 4.350 0.000 0.000 0.299 234 T C 0.010 174.676 174.700 -0.056 0.000 1.024 234 T CA 0.674 62.714 62.100 -0.100 0.000 1.151 234 T CB -0.373 68.415 68.868 -0.133 0.000 0.987 234 T HN 1.114 nan 8.240 nan 0.000 0.535 235 Q N 1.899 121.669 119.800 -0.049 0.000 2.829 235 Q HA 0.529 4.870 4.340 0.000 0.000 0.296 235 Q C -1.977 173.985 176.000 -0.063 0.000 0.893 235 Q CA -0.990 54.788 55.803 -0.042 0.000 0.772 235 Q CB 0.950 29.685 28.738 -0.006 0.000 1.489 235 Q HN 0.529 nan 8.270 nan 0.000 0.420 236 I N 1.606 122.130 120.570 -0.076 0.000 2.378 236 I HA 0.497 4.667 4.170 0.000 0.000 0.291 236 I C -0.901 175.167 176.117 -0.082 0.000 0.992 236 I CA -1.122 60.125 61.300 -0.089 0.000 1.154 236 I CB 2.102 40.041 38.000 -0.101 0.000 1.315 236 I HN 0.430 nan 8.210 nan 0.000 0.448 237 V N 4.719 124.580 119.914 -0.089 0.000 2.448 237 V HA 0.522 4.643 4.120 0.000 0.000 0.295 237 V C -0.137 175.904 176.094 -0.088 0.000 1.025 237 V CA -0.448 61.801 62.300 -0.085 0.000 0.859 237 V CB 1.498 33.265 31.823 -0.093 0.000 0.988 237 V HN 0.722 nan 8.190 nan 0.000 0.431 238 S N 2.315 117.971 115.700 -0.074 0.000 2.566 238 S HA 0.935 5.405 4.470 0.000 0.000 0.298 238 S C -0.211 174.359 174.600 -0.051 0.000 1.083 238 S CA -0.434 57.723 58.200 -0.073 0.000 0.978 238 S CB 2.040 65.196 63.200 -0.074 0.000 1.073 238 S HN 1.176 nan 8.310 nan 0.000 0.491 239 A N 1.761 124.549 122.820 -0.052 0.000 2.435 239 A HA 0.831 5.151 4.320 0.000 0.000 0.304 239 A C -0.885 176.699 177.584 0.001 0.000 1.064 239 A CA -0.802 51.219 52.037 -0.026 0.000 0.727 239 A CB 1.267 20.238 19.000 -0.049 0.000 1.284 239 A HN 0.851 nan 8.150 nan 0.000 0.415 240 E N 0.300 120.524 120.200 0.041 0.000 2.393 240 E HA 0.823 5.174 4.350 0.000 0.000 0.273 240 E C -0.817 175.842 176.600 0.098 0.000 0.918 240 E CA -0.994 55.428 56.400 0.037 0.000 0.773 240 E CB 2.247 31.999 29.700 0.087 0.000 1.275 240 E HN 1.325 nan 8.360 nan 0.000 0.451 241 A N 1.321 124.181 122.820 0.067 0.000 2.574 241 A HA 0.585 4.905 4.320 0.000 0.000 0.297 241 A C -2.223 175.484 177.584 0.205 0.000 1.062 241 A CA -0.878 51.298 52.037 0.232 0.000 0.686 241 A CB 0.901 20.079 19.000 0.297 0.000 1.285 241 A HN 0.599 nan 8.150 nan 0.000 0.403 242 W N 0.850 122.306 121.300 0.259 0.000 2.606 242 W HA 0.560 5.221 4.660 0.000 0.000 0.332 242 W C 0.886 177.296 176.519 -0.183 0.000 1.052 242 W CA 0.191 57.628 57.345 0.152 0.000 1.223 242 W CB 1.888 31.391 29.460 0.071 0.000 1.383 242 W HN 1.099 nan 8.180 nan 0.000 0.524 243 G N 2.324 111.099 108.800 -0.042 0.000 2.484 243 G HA2 0.256 4.216 3.960 0.000 0.000 0.235 243 G HA3 0.256 4.216 3.960 0.000 0.000 0.235 243 G C -0.381 174.163 174.900 -0.594 0.000 1.282 243 G CA -0.619 44.021 45.100 -0.767 0.000 0.857 243 G HN 0.487 nan 8.290 nan 0.000 0.571 244 R N 1.672 121.665 120.500 -0.845 0.000 2.288 244 R HA 0.468 4.808 4.340 0.000 0.000 0.326 244 R C 0.250 176.417 176.300 -0.223 0.000 0.959 244 R CA -0.576 55.323 56.100 -0.336 0.000 0.834 244 R CB 1.653 31.873 30.300 -0.133 0.000 1.157 244 R HN 0.630 nan 8.270 nan 0.000 0.470 245 A N 3.355 126.093 122.820 -0.135 0.000 2.567 245 A HA 0.066 4.386 4.320 0.000 0.000 0.240 245 A C -0.439 177.125 177.584 -0.033 0.000 1.053 245 A CA 0.444 52.435 52.037 -0.076 0.000 0.755 245 A CB 0.069 19.035 19.000 -0.057 0.000 0.978 245 A HN 0.714 nan 8.150 nan 0.000 0.507 246 D N 0.000 120.395 120.400 -0.008 0.000 6.856 246 D HA 0.000 4.640 4.640 0.000 0.000 0.175 246 D CA 0.000 54.013 54.000 0.022 0.000 0.868 246 D CB 0.000 40.833 40.800 0.055 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683