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 1g01_1_A DATA FIRST_RESID 223 DATA SEQUENCE PAGMQAVKSP SEAGALQLVE LNGQLTLAGE DGTPVQLRGM STHGLQWFGE DATA SEQUENCE IVNENAFVAL SNDWGSNMIR LAMYIGENGY ATNPEVKDLV YEGIELAFEH DATA SEQUENCE DMYVIVDWHV HAPGDPRADV YSGAYDFFEE IADHYKDHPK NHYIIWELAN DATA SEQUENCE EPSPNNNGGP GLTNDEKGWE AVKEYAEPIV EMLREKGDNM ILVGNPNWSQ DATA SEQUENCE RPDLSADNPI DAENIMYSVH FYTGSHGASH IGYPEGTPSS ERSNVMANVR DATA SEQUENCE YALDNGVAVF ATEWGTSQAN GDGGPYFDEA DVWLNFLNKH NISWANWSLT DATA SEQUENCE NKNEISGAFT PFELGRTDAT DLDPGANQVW APEELSLSGE YVRARIKGIE DATA SEQUENCE YTPIDRT 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 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P C 0.000 177.306 177.300 0.009 0.000 1.155 223 P CA 0.000 63.106 63.100 0.010 0.000 0.800 223 P CB 0.000 31.706 31.700 0.010 0.000 0.726 224 A N -0.122 122.703 122.820 0.008 0.000 2.322 224 A HA 0.556 4.875 4.320 -0.001 0.000 0.269 224 A C 1.037 178.627 177.584 0.009 0.000 1.094 224 A CA 0.668 52.709 52.037 0.007 0.000 0.807 224 A CB -0.442 18.561 19.000 0.006 0.000 1.047 224 A HN 1.506 nan 8.150 nan 0.000 0.487 225 G N 0.438 109.243 108.800 0.007 0.000 2.147 225 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 225 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 225 G C 0.326 175.232 174.900 0.010 0.000 1.005 225 G CA 0.539 45.644 45.100 0.008 0.000 0.713 225 G HN 0.551 nan 8.290 nan 0.000 0.515 226 M N 0.280 119.885 119.600 0.007 0.000 2.405 226 M HA 0.227 4.706 4.480 -0.001 0.000 0.292 226 M C 1.928 178.228 176.300 -0.000 0.000 1.111 226 M CA 0.070 55.373 55.300 0.005 0.000 0.979 226 M CB 0.174 32.779 32.600 0.008 0.000 1.426 226 M HN 0.429 nan 8.290 nan 0.000 0.509 227 Q N 1.365 121.164 119.800 -0.001 0.000 2.133 227 Q HA -0.162 4.178 4.340 -0.001 0.000 0.208 227 Q C 1.459 177.455 176.000 -0.006 0.000 0.991 227 Q CA 2.292 58.093 55.803 -0.003 0.000 0.867 227 Q CB 0.104 28.840 28.738 -0.004 0.000 0.911 227 Q HN 0.503 nan 8.270 nan 0.000 0.417 228 A N -0.032 122.781 122.820 -0.011 0.000 2.169 228 A HA 0.110 4.429 4.320 -0.001 0.000 0.212 228 A C 1.008 178.578 177.584 -0.024 0.000 1.153 228 A CA 0.250 52.276 52.037 -0.018 0.000 0.756 228 A CB 0.312 19.296 19.000 -0.027 0.000 0.813 228 A HN 0.150 nan 8.150 nan 0.000 0.471 229 V N 2.289 122.189 119.914 -0.023 0.000 2.096 229 V HA 0.098 4.218 4.120 -0.001 0.000 0.259 229 V C 0.004 176.095 176.094 -0.006 0.000 1.420 229 V CA -0.138 62.142 62.300 -0.033 0.000 1.336 229 V CB -0.683 31.111 31.823 -0.047 0.000 1.394 229 V HN 0.349 nan 8.190 nan 0.000 0.494 230 K N 1.299 121.707 120.400 0.014 0.000 2.118 230 K HA 0.519 4.839 4.320 -0.001 0.000 0.267 230 K C 0.337 176.966 176.600 0.049 0.000 0.991 230 K CA -0.418 55.886 56.287 0.029 0.000 0.916 230 K CB 1.406 33.927 32.500 0.036 0.000 1.041 230 K HN 0.416 nan 8.250 nan 0.000 0.455 231 S N 3.126 118.825 115.700 -0.001 0.000 2.576 231 S HA 0.052 4.521 4.470 -0.001 0.000 0.276 231 S C -1.426 173.064 174.600 -0.184 0.000 1.339 231 S CA -1.220 56.933 58.200 -0.079 0.000 1.039 231 S CB 0.650 63.808 63.200 -0.069 0.000 0.902 231 S HN 0.512 nan 8.310 nan 0.000 0.516 232 P HA -0.149 nan 4.420 nan 0.000 0.217 232 P C 1.418 178.483 177.300 -0.391 0.000 1.148 232 P CA 1.303 63.842 63.100 -0.934 0.000 0.828 232 P CB -0.270 30.075 31.700 -2.259 0.000 0.783 233 S N -0.626 114.939 115.700 -0.226 0.000 2.419 233 S HA -0.180 4.289 4.470 -0.001 0.000 0.233 233 S C 2.108 176.716 174.600 0.013 0.000 1.016 233 S CA 1.088 59.285 58.200 -0.003 0.000 0.974 233 S CB -0.862 62.354 63.200 0.027 0.000 0.786 233 S HN 0.258 nan 8.310 nan 0.000 0.492 234 E N 1.278 121.470 120.200 -0.014 0.000 2.079 234 E HA 0.196 4.545 4.350 -0.001 0.000 0.191 234 E C 2.194 178.811 176.600 0.028 0.000 0.961 234 E CA 0.575 56.982 56.400 0.011 0.000 0.823 234 E CB -0.285 29.419 29.700 0.008 0.000 0.789 234 E HN 0.555 nan 8.360 nan 0.000 0.459 235 A N 0.872 123.721 122.820 0.048 0.000 1.968 235 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 235 A C 1.442 179.089 177.584 0.105 0.000 1.169 235 A CA 1.611 53.702 52.037 0.090 0.000 0.638 235 A CB -0.900 18.197 19.000 0.162 0.000 0.812 235 A HN 0.527 nan 8.150 nan 0.000 0.446 236 G N -1.327 107.550 108.800 0.128 0.000 2.525 236 G HA2 0.193 4.153 3.960 -0.001 0.000 0.248 236 G HA3 0.193 4.153 3.960 -0.001 0.000 0.248 236 G C 0.392 175.401 174.900 0.182 0.000 1.238 236 G CA 0.052 45.207 45.100 0.091 0.000 0.926 236 G HN 1.755 nan 8.290 nan 0.000 0.574 237 A N -0.451 122.362 122.820 -0.011 0.000 2.450 237 A HA 0.594 4.913 4.320 -0.001 0.000 0.255 237 A C 0.371 178.004 177.584 0.082 0.000 1.096 237 A CA 0.097 52.179 52.037 0.076 0.000 0.778 237 A CB 0.507 19.494 19.000 -0.021 0.000 1.031 237 A HN 1.348 nan 8.150 nan 0.000 0.494 238 L N 1.949 123.224 121.223 0.087 0.000 2.436 238 L HA 0.442 4.782 4.340 -0.001 0.000 0.265 238 L C 0.739 177.616 176.870 0.011 0.000 1.168 238 L CA 0.835 55.678 54.840 0.004 0.000 0.815 238 L CB 0.940 42.949 42.059 -0.084 0.000 1.109 238 L HN 0.965 nan 8.230 nan 0.000 0.462 239 Q N 1.880 121.680 119.800 0.001 0.000 2.685 239 Q HA 0.662 5.001 4.340 -0.001 0.000 0.301 239 Q C -1.842 174.163 176.000 0.007 0.000 0.924 239 Q CA -0.980 54.829 55.803 0.010 0.000 0.755 239 Q CB 1.584 30.329 28.738 0.012 0.000 1.470 239 Q HN 0.375 nan 8.270 nan 0.000 0.434 240 L N 1.708 122.939 121.223 0.014 0.000 2.322 240 L HA 0.781 5.121 4.340 -0.001 0.000 0.281 240 L C -0.390 176.489 176.870 0.014 0.000 1.014 240 L CA -1.162 53.688 54.840 0.017 0.000 0.815 240 L CB 1.826 43.901 42.059 0.027 0.000 1.247 240 L HN 0.638 nan 8.230 nan 0.000 0.421 241 V N -0.389 119.531 119.914 0.010 0.000 2.960 241 V HA 0.522 4.641 4.120 -0.001 0.000 0.315 241 V C -0.460 175.638 176.094 0.007 0.000 1.087 241 V CA -0.878 61.426 62.300 0.007 0.000 0.982 241 V CB 2.001 33.825 31.823 0.001 0.000 1.039 241 V HN 0.809 nan 8.190 nan 0.000 0.437 242 E N 2.237 122.440 120.200 0.006 0.000 2.152 242 E HA 0.457 4.807 4.350 -0.001 0.000 0.285 242 E C -1.373 175.225 176.600 -0.003 0.000 1.043 242 E CA -0.428 55.975 56.400 0.004 0.000 0.839 242 E CB 1.144 30.848 29.700 0.005 0.000 1.069 242 E HN 0.758 nan 8.360 nan 0.000 0.399 243 L N 5.535 126.754 121.223 -0.007 0.000 2.343 243 L HA 0.312 4.651 4.340 -0.001 0.000 0.278 243 L C -0.824 176.034 176.870 -0.018 0.000 0.996 243 L CA -0.527 54.305 54.840 -0.014 0.000 0.831 243 L CB 1.046 43.093 42.059 -0.020 0.000 1.232 243 L HN 0.716 nan 8.230 nan 0.000 0.413 244 N N 3.718 122.406 118.700 -0.020 0.000 2.740 244 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 244 N C 0.905 176.404 175.510 -0.019 0.000 1.062 244 N CA 1.253 54.289 53.050 -0.023 0.000 0.704 244 N CB -1.293 37.173 38.487 -0.034 0.000 0.968 244 N HN 1.098 nan 8.380 nan 0.000 0.547 245 G N -1.563 107.229 108.800 -0.013 0.000 2.184 245 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 245 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 245 G C -0.115 174.780 174.900 -0.008 0.000 0.975 245 G CA 0.844 45.938 45.100 -0.011 0.000 0.642 245 G HN 0.586 nan 8.290 nan 0.000 0.536 246 Q N -0.816 118.982 119.800 -0.005 0.000 2.387 246 Q HA 0.727 5.067 4.340 -0.001 0.000 0.273 246 Q C -0.171 175.835 176.000 0.011 0.000 1.089 246 Q CA -0.967 54.839 55.803 0.004 0.000 0.824 246 Q CB 2.131 30.873 28.738 0.006 0.000 1.367 246 Q HN 0.248 nan 8.270 nan 0.000 0.443 247 L N 1.034 122.272 121.223 0.025 0.000 2.305 247 L HA 0.452 4.792 4.340 -0.001 0.000 0.281 247 L C 0.021 176.908 176.870 0.029 0.000 1.085 247 L CA 0.048 54.906 54.840 0.030 0.000 0.813 247 L CB 1.430 43.518 42.059 0.049 0.000 1.157 247 L HN 0.568 nan 8.230 nan 0.000 0.436 248 T N 3.107 117.671 114.554 0.016 0.000 2.903 248 T HA 0.421 4.770 4.350 -0.001 0.000 0.299 248 T C -0.856 173.844 174.700 0.001 0.000 1.093 248 T CA -0.596 61.507 62.100 0.005 0.000 1.002 248 T CB 1.484 70.346 68.868 -0.010 0.000 1.127 248 T HN 0.285 nan 8.240 nan 0.000 0.488 249 L N 3.488 124.705 121.223 -0.010 0.000 2.453 249 L HA 0.664 5.004 4.340 -0.001 0.000 0.272 249 L C -0.088 176.763 176.870 -0.032 0.000 1.182 249 L CA 0.598 55.427 54.840 -0.019 0.000 0.858 249 L CB 0.067 42.102 42.059 -0.041 0.000 1.120 249 L HN 0.796 nan 8.230 nan 0.000 0.474 250 A N 3.344 126.148 122.820 -0.026 0.000 2.556 250 A HA 0.809 5.128 4.320 -0.001 0.000 0.294 250 A C -0.195 177.379 177.584 -0.016 0.000 1.091 250 A CA -0.156 51.868 52.037 -0.021 0.000 0.704 250 A CB 0.866 19.859 19.000 -0.010 0.000 1.300 250 A HN 0.911 nan 8.150 nan 0.000 0.406 251 G N -0.882 107.917 108.800 -0.003 0.000 2.543 251 G HA2 0.435 4.395 3.960 -0.001 0.000 0.290 251 G HA3 0.435 4.395 3.960 -0.001 0.000 0.290 251 G C 0.466 175.375 174.900 0.014 0.000 1.310 251 G CA 0.167 45.279 45.100 0.020 0.000 1.025 251 G HN 0.842 nan 8.290 nan 0.000 0.502 252 E N -0.187 120.024 120.200 0.018 0.000 2.114 252 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 252 E C 1.810 178.410 176.600 0.000 0.000 1.008 252 E CA 1.658 58.059 56.400 0.002 0.000 0.810 252 E CB 0.095 29.788 29.700 -0.012 0.000 0.739 252 E HN 0.613 nan 8.360 nan 0.000 0.456 253 D N -1.522 118.879 120.400 0.003 0.000 2.349 253 D HA -0.003 4.636 4.640 -0.001 0.000 0.224 253 D C 1.225 177.525 176.300 0.000 0.000 1.029 253 D CA 0.871 54.871 54.000 0.001 0.000 0.879 253 D CB 0.228 41.029 40.800 0.002 0.000 0.906 253 D HN 0.281 nan 8.370 nan 0.000 0.528 254 G N 0.160 108.961 108.800 0.000 0.000 2.176 254 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 254 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 254 G C 0.479 175.377 174.900 -0.004 0.000 0.979 254 G CA 0.505 45.604 45.100 -0.001 0.000 0.641 254 G HN 0.785 nan 8.290 nan 0.000 0.530 255 T N -0.171 114.381 114.554 -0.004 0.000 2.909 255 T HA 0.601 4.951 4.350 -0.001 0.000 0.289 255 T C -2.298 172.395 174.700 -0.011 0.000 1.005 255 T CA -1.554 60.541 62.100 -0.008 0.000 1.084 255 T CB 2.173 71.037 68.868 -0.006 0.000 0.975 255 T HN 0.063 nan 8.240 nan 0.000 0.509 256 P HA 0.315 nan 4.420 nan 0.000 0.266 256 P C -0.946 176.336 177.300 -0.030 0.000 1.195 256 P CA -0.367 62.718 63.100 -0.026 0.000 0.768 256 P CB 0.551 32.233 31.700 -0.030 0.000 0.838 257 V N 3.524 123.412 119.914 -0.044 0.000 2.789 257 V HA 0.428 4.548 4.120 -0.001 0.000 0.311 257 V C -0.278 175.762 176.094 -0.089 0.000 1.073 257 V CA -0.475 61.794 62.300 -0.051 0.000 0.921 257 V CB 1.973 33.769 31.823 -0.045 0.000 1.009 257 V HN 0.467 nan 8.190 nan 0.000 0.426 258 Q N 3.440 123.180 119.800 -0.099 0.000 2.356 258 Q HA 0.690 5.029 4.340 -0.001 0.000 0.270 258 Q C -1.928 173.961 176.000 -0.184 0.000 1.058 258 Q CA -0.673 55.036 55.803 -0.157 0.000 0.802 258 Q CB 2.108 30.770 28.738 -0.126 0.000 1.303 258 Q HN 0.711 nan 8.270 nan 0.000 0.444 259 L N 3.443 124.508 121.223 -0.263 0.000 2.317 259 L HA 0.675 5.014 4.340 -0.001 0.000 0.281 259 L C -0.336 176.287 176.870 -0.412 0.000 1.024 259 L CA -0.788 53.920 54.840 -0.219 0.000 0.810 259 L CB 1.629 43.636 42.059 -0.086 0.000 1.240 259 L HN 0.553 nan 8.230 nan 0.000 0.427 260 R N 1.728 121.966 120.500 -0.437 0.000 2.575 260 R HA 0.814 5.154 4.340 -0.001 0.000 0.293 260 R C -0.401 175.668 176.300 -0.385 0.000 0.983 260 R CA -0.677 54.932 56.100 -0.819 0.000 0.887 260 R CB 2.445 32.158 30.300 -0.978 0.000 1.184 260 R HN 0.879 nan 8.270 nan 0.000 0.445 261 G N 1.726 110.375 108.800 -0.253 0.000 2.490 261 G HA2 0.399 4.359 3.960 -0.001 0.000 0.308 261 G HA3 0.399 4.359 3.960 -0.001 0.000 0.308 261 G C -1.590 173.369 174.900 0.098 0.000 1.286 261 G CA -0.689 44.395 45.100 -0.027 0.000 0.825 261 G HN 0.164 nan 8.290 nan 0.000 0.479 262 M N 0.719 120.335 119.600 0.026 0.000 2.578 262 M HA 0.655 5.135 4.480 -0.001 0.000 0.321 262 M C 0.075 176.359 176.300 -0.026 0.000 1.182 262 M CA -0.843 54.450 55.300 -0.013 0.000 0.965 262 M CB 1.522 34.034 32.600 -0.146 0.000 1.694 262 M HN 0.550 nan 8.290 nan 0.000 0.461 263 S N 0.902 116.585 115.700 -0.030 0.000 2.525 263 S HA 0.600 5.070 4.470 -0.001 0.000 0.290 263 S C 0.062 174.567 174.600 -0.158 0.000 1.152 263 S CA -0.510 57.689 58.200 -0.002 0.000 1.072 263 S CB 0.868 64.171 63.200 0.171 0.000 1.027 263 S HN 0.772 nan 8.310 nan 0.000 0.500 264 T N 2.265 116.759 114.554 -0.100 0.000 2.813 264 T HA 0.251 4.600 4.350 -0.001 0.000 0.297 264 T C 0.483 174.974 174.700 -0.348 0.000 1.036 264 T CA -0.329 61.700 62.100 -0.118 0.000 1.044 264 T CB 0.306 69.197 68.868 0.039 0.000 0.993 264 T HN 0.768 nan 8.240 nan 0.000 0.535 265 H N 0.262 119.091 119.070 -0.401 0.000 2.294 265 H HA 0.362 4.917 4.556 -0.001 0.000 0.318 265 H C 1.251 176.654 175.328 0.124 0.000 1.644 265 H CA 0.322 56.100 56.048 -0.449 0.000 1.466 265 H CB 0.233 29.880 29.762 -0.192 0.000 1.735 265 H HN 0.954 nan 8.280 nan 0.000 0.676 266 G N 1.036 110.234 108.800 0.663 0.000 2.202 266 G HA2 0.034 3.994 3.960 -0.001 0.000 0.251 266 G HA3 0.034 3.994 3.960 -0.001 0.000 0.251 266 G C 1.199 176.182 174.900 0.138 0.000 1.219 266 G CA -0.279 44.995 45.100 0.290 0.000 0.943 266 G HN 0.613 nan 8.290 nan 0.000 0.465 267 L N 1.761 123.014 121.223 0.050 0.000 2.265 267 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 267 L C 2.987 179.812 176.870 -0.075 0.000 1.117 267 L CA 1.105 55.962 54.840 0.028 0.000 0.782 267 L CB -0.088 41.989 42.059 0.030 0.000 0.914 267 L HN 0.720 nan 8.230 nan 0.000 0.441 268 Q N -0.974 118.664 119.800 -0.270 0.000 2.432 268 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 268 Q C 1.388 177.189 176.000 -0.332 0.000 0.945 268 Q CA 0.984 56.576 55.803 -0.351 0.000 0.924 268 Q CB -0.036 28.380 28.738 -0.536 0.000 1.016 268 Q HN 0.528 nan 8.270 nan 0.000 0.503 269 W N -0.783 120.389 121.300 -0.213 0.000 2.893 269 W HA 0.315 4.975 4.660 -0.001 0.000 0.253 269 W C 0.196 176.187 176.519 -0.880 0.000 1.171 269 W CA -0.368 56.641 57.345 -0.560 0.000 1.480 269 W CB 0.268 29.342 29.460 -0.643 0.000 0.963 269 W HN -0.007 nan 8.180 nan 0.000 0.637 270 F N 0.160 120.218 119.950 0.182 0.000 2.749 270 F HA 0.407 4.934 4.527 -0.000 0.000 0.380 270 F C 1.543 177.388 175.800 0.074 0.000 1.365 270 F CA -0.372 57.683 58.000 0.092 0.000 1.186 270 F CB -0.000 39.034 39.000 0.057 0.000 1.080 270 F HN -0.183 nan 8.300 nan 0.000 0.513 271 G N -0.244 108.636 108.800 0.133 0.000 2.598 271 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 271 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 271 G C 1.280 176.243 174.900 0.106 0.000 1.131 271 G CA 0.462 45.626 45.100 0.106 0.000 0.785 271 G HN 0.313 nan 8.290 nan 0.000 0.539 272 E N 0.108 120.374 120.200 0.109 0.000 2.267 272 E HA -0.108 4.241 4.350 -0.001 0.000 0.197 272 E C 2.042 178.711 176.600 0.116 0.000 0.998 272 E CA 0.249 56.704 56.400 0.092 0.000 0.830 272 E CB -0.168 29.584 29.700 0.085 0.000 0.751 272 E HN 0.465 nan 8.360 nan 0.000 0.491 273 I N 0.250 120.915 120.570 0.159 0.000 2.614 273 I HA -0.120 4.050 4.170 -0.001 0.000 0.258 273 I C 0.237 176.533 176.117 0.299 0.000 1.189 273 I CA 0.592 62.017 61.300 0.208 0.000 1.462 273 I CB 0.287 38.404 38.000 0.195 0.000 1.092 273 I HN -0.178 nan 8.210 nan 0.000 0.442 274 V N 3.996 124.039 119.914 0.215 0.000 2.287 274 V HA 0.202 4.321 4.120 -0.001 0.000 0.246 274 V C -0.451 175.614 176.094 -0.048 0.000 1.165 274 V CA 0.009 62.358 62.300 0.083 0.000 1.088 274 V CB -1.598 30.232 31.823 0.011 0.000 1.242 274 V HN 0.696 nan 8.190 nan 0.000 0.497 275 N N 0.833 119.515 118.700 -0.030 0.000 2.591 275 N HA 0.308 5.048 4.740 -0.001 0.000 0.263 275 N C 0.407 175.915 175.510 -0.004 0.000 1.308 275 N CA -0.886 52.144 53.050 -0.033 0.000 0.837 275 N CB 1.542 40.044 38.487 0.023 0.000 1.548 275 N HN 0.078 nan 8.380 nan 0.000 0.493 276 E N 0.650 120.846 120.200 -0.007 0.000 2.033 276 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 276 E C 0.822 177.452 176.600 0.050 0.000 1.011 276 E CA 2.075 58.514 56.400 0.066 0.000 0.815 276 E CB -0.129 29.605 29.700 0.056 0.000 0.755 276 E HN 0.605 nan 8.360 nan 0.000 0.451 277 N N 0.019 118.705 118.700 -0.023 0.000 2.166 277 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 277 N C 1.597 177.006 175.510 -0.168 0.000 1.019 277 N CA 1.346 54.327 53.050 -0.115 0.000 0.856 277 N CB -0.536 37.858 38.487 -0.155 0.000 0.993 277 N HN 0.304 nan 8.380 nan 0.000 0.426 278 A N 0.546 123.328 122.820 -0.064 0.000 1.877 278 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 278 A C 2.102 179.771 177.584 0.141 0.000 1.186 278 A CA 0.960 53.004 52.037 0.012 0.000 0.620 278 A CB -1.003 18.178 19.000 0.301 0.000 0.822 278 A HN 0.241 nan 8.150 nan 0.000 0.443 279 F N -0.345 119.592 119.950 -0.022 0.000 2.234 279 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 279 F C 2.366 178.097 175.800 -0.114 0.000 1.087 279 F CA 0.964 58.970 58.000 0.010 0.000 1.340 279 F CB -0.030 39.062 39.000 0.153 0.000 1.031 279 F HN 0.041 nan 8.300 nan 0.000 0.500 280 V N -0.145 119.693 119.914 -0.128 0.000 2.307 280 V HA -0.315 3.805 4.120 -0.001 0.000 0.245 280 V C 2.527 178.540 176.094 -0.134 0.000 1.045 280 V CA 1.782 63.901 62.300 -0.302 0.000 1.024 280 V CB -1.227 30.397 31.823 -0.333 0.000 0.651 280 V HN 0.358 nan 8.190 nan 0.000 0.449 281 A N -0.105 122.632 122.820 -0.139 0.000 1.877 281 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 281 A C 2.214 179.814 177.584 0.027 0.000 1.186 281 A CA 1.894 53.885 52.037 -0.076 0.000 0.620 281 A CB -0.578 18.234 19.000 -0.313 0.000 0.822 281 A HN 0.502 nan 8.150 nan 0.000 0.443 282 L N -1.006 120.156 121.223 -0.102 0.000 2.093 282 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 282 L C 2.886 179.746 176.870 -0.015 0.000 1.085 282 L CA 1.431 56.148 54.840 -0.204 0.000 0.755 282 L CB -0.389 41.461 42.059 -0.349 0.000 0.904 282 L HN 0.476 nan 8.230 nan 0.000 0.435 283 S N -0.141 115.551 115.700 -0.014 0.000 2.362 283 S HA -0.092 4.377 4.470 -0.001 0.000 0.221 283 S C 1.611 176.249 174.600 0.064 0.000 1.032 283 S CA 1.663 59.881 58.200 0.030 0.000 0.973 283 S CB -0.045 63.183 63.200 0.047 0.000 0.849 283 S HN 0.467 nan 8.310 nan 0.000 0.465 284 N N 0.584 119.319 118.700 0.059 0.000 2.319 284 N HA 0.083 4.822 4.740 -0.001 0.000 0.189 284 N C 1.486 177.071 175.510 0.125 0.000 1.042 284 N CA 1.050 54.142 53.050 0.070 0.000 0.879 284 N CB -0.339 38.166 38.487 0.031 0.000 1.052 284 N HN 0.321 nan 8.380 nan 0.000 0.446 285 D N -0.496 120.010 120.400 0.177 0.000 2.117 285 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 285 D C 0.937 177.439 176.300 0.337 0.000 0.987 285 D CA 1.095 55.243 54.000 0.246 0.000 0.829 285 D CB 0.034 41.020 40.800 0.311 0.000 0.961 285 D HN 0.297 nan 8.370 nan 0.000 0.460 286 W N 0.160 121.512 121.300 0.086 0.000 2.905 286 W HA 0.368 5.028 4.660 -0.000 0.000 0.251 286 W C 1.770 178.312 176.519 0.038 0.000 1.305 286 W CA 0.792 58.183 57.345 0.078 0.000 1.465 286 W CB -0.374 29.145 29.460 0.099 0.000 1.122 286 W HN 0.173 nan 8.180 nan 0.000 0.659 287 G N 0.446 109.382 108.800 0.227 0.000 2.160 287 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.251 287 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.251 287 G C 0.326 175.279 174.900 0.088 0.000 1.008 287 G CA 0.366 45.538 45.100 0.121 0.000 0.724 287 G HN 0.109 nan 8.290 nan 0.000 0.514 288 S N 0.751 116.514 115.700 0.104 0.000 2.549 288 S HA 0.348 4.818 4.470 -0.001 0.000 0.279 288 S C 1.205 175.810 174.600 0.008 0.000 1.321 288 S CA 0.194 58.414 58.200 0.034 0.000 1.054 288 S CB 0.986 64.194 63.200 0.014 0.000 0.899 288 S HN 0.701 nan 8.310 nan 0.000 0.497 289 N N 1.925 120.622 118.700 -0.006 0.000 2.235 289 N HA 0.152 4.892 4.740 -0.001 0.000 0.209 289 N C -0.137 175.421 175.510 0.079 0.000 1.122 289 N CA -0.116 52.947 53.050 0.022 0.000 0.845 289 N CB 0.187 38.698 38.487 0.040 0.000 1.004 289 N HN 0.515 nan 8.380 nan 0.000 0.499 290 M N 0.346 119.978 119.600 0.053 0.000 2.603 290 M HA 0.498 4.978 4.480 -0.001 0.000 0.275 290 M C -2.174 174.140 176.300 0.024 0.000 1.226 290 M CA -0.678 54.681 55.300 0.099 0.000 0.870 290 M CB 2.376 35.067 32.600 0.152 0.000 1.716 290 M HN -0.002 nan 8.290 nan 0.000 0.482 291 I N 1.962 122.548 120.570 0.026 0.000 2.894 291 I HA 0.585 4.754 4.170 -0.001 0.000 0.302 291 I C -1.513 174.625 176.117 0.035 0.000 1.188 291 I CA -0.672 60.602 61.300 -0.043 0.000 1.014 291 I CB 2.332 40.190 38.000 -0.237 0.000 1.242 291 I HN 0.903 nan 8.210 nan 0.000 0.430 292 R N 7.158 127.686 120.500 0.046 0.000 2.494 292 R HA 0.619 4.959 4.340 -0.001 0.000 0.305 292 R C -1.994 174.367 176.300 0.102 0.000 0.959 292 R CA -0.662 55.497 56.100 0.099 0.000 0.864 292 R CB 1.371 31.757 30.300 0.144 0.000 1.159 292 R HN 0.634 nan 8.270 nan 0.000 0.446 293 L N 4.246 125.544 121.223 0.125 0.000 2.277 293 L HA 0.470 4.810 4.340 -0.001 0.000 0.284 293 L C 0.032 176.981 176.870 0.131 0.000 1.028 293 L CA -0.807 54.110 54.840 0.129 0.000 0.835 293 L CB 1.723 43.861 42.059 0.132 0.000 1.215 293 L HN 0.704 nan 8.230 nan 0.000 0.425 294 A N 5.467 128.354 122.820 0.111 0.000 2.527 294 A HA 0.370 4.690 4.320 -0.001 0.000 0.313 294 A C 0.041 177.626 177.584 0.002 0.000 1.410 294 A CA -0.222 51.849 52.037 0.056 0.000 1.060 294 A CB 0.058 19.066 19.000 0.013 0.000 1.137 294 A HN 0.804 nan 8.150 nan 0.000 0.542 295 M N 4.035 123.628 119.600 -0.012 0.000 2.206 295 M HA 0.347 4.826 4.480 -0.001 0.000 0.353 295 M C -1.304 174.913 176.300 -0.138 0.000 1.242 295 M CA -0.451 54.797 55.300 -0.086 0.000 1.179 295 M CB -0.068 32.409 32.600 -0.204 0.000 1.374 295 M HN 0.633 nan 8.290 nan 0.000 0.427 296 Y N 3.731 123.894 120.300 -0.229 0.000 2.457 296 Y HA -0.005 4.545 4.550 -0.001 0.000 0.341 296 Y C 0.700 176.447 175.900 -0.255 0.000 1.240 296 Y CA 0.468 58.462 58.100 -0.176 0.000 1.437 296 Y CB 0.486 38.818 38.460 -0.213 0.000 1.328 296 Y HN 0.648 nan 8.280 nan 0.000 0.588 297 I N 0.371 120.896 120.570 -0.076 0.000 3.443 297 I HA 0.221 4.391 4.170 -0.001 0.000 0.277 297 I C 1.532 177.629 176.117 -0.034 0.000 1.169 297 I CA 0.638 61.852 61.300 -0.144 0.000 1.419 297 I CB -0.635 37.164 38.000 -0.335 0.000 1.331 297 I HN 0.683 nan 8.210 nan 0.000 0.458 298 G N -0.269 108.545 108.800 0.022 0.000 2.508 298 G HA2 0.309 4.269 3.960 -0.001 0.000 0.278 298 G HA3 0.309 4.269 3.960 -0.001 0.000 0.278 298 G C -0.296 174.659 174.900 0.093 0.000 1.389 298 G CA -0.280 44.822 45.100 0.005 0.000 1.050 298 G HN 0.390 nan 8.290 nan 0.000 0.522 299 E N -0.741 119.522 120.200 0.105 0.000 2.228 299 E HA -0.255 4.095 4.350 -0.001 0.000 0.213 299 E C 0.094 176.703 176.600 0.015 0.000 1.282 299 E CA 0.518 57.008 56.400 0.150 0.000 0.707 299 E CB -1.468 28.422 29.700 0.318 0.000 1.150 299 E HN 0.654 nan 8.360 nan 0.000 0.362 300 N N -2.592 116.106 118.700 -0.004 0.000 2.741 300 N HA -0.235 4.505 4.740 -0.001 0.000 0.250 300 N C 0.449 175.868 175.510 -0.151 0.000 1.115 300 N CA 0.759 53.778 53.050 -0.052 0.000 0.724 300 N CB -0.793 37.698 38.487 0.007 0.000 1.090 300 N HN 0.569 nan 8.380 nan 0.000 0.558 301 G N -0.733 107.985 108.800 -0.137 0.000 2.714 301 G HA2 0.166 4.126 3.960 -0.001 0.000 0.197 301 G HA3 0.166 4.126 3.960 -0.001 0.000 0.197 301 G C 0.505 175.386 174.900 -0.033 0.000 1.449 301 G CA 0.021 45.045 45.100 -0.127 0.000 1.065 301 G HN 0.201 nan 8.290 nan 0.000 0.575 302 Y N 1.100 121.307 120.300 -0.155 0.000 2.181 302 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 302 Y C 2.861 178.729 175.900 -0.054 0.000 1.179 302 Y CA 2.040 60.071 58.100 -0.116 0.000 1.179 302 Y CB -0.456 37.877 38.460 -0.212 0.000 0.973 302 Y HN 0.290 nan 8.280 nan 0.000 0.519 303 A N -1.090 121.654 122.820 -0.127 0.000 1.898 303 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 303 A C 2.242 179.732 177.584 -0.156 0.000 1.181 303 A CA 2.440 54.377 52.037 -0.166 0.000 0.620 303 A CB -1.158 17.789 19.000 -0.088 0.000 0.819 303 A HN 0.566 nan 8.150 nan 0.000 0.442 304 T N -3.711 110.778 114.554 -0.109 0.000 3.015 304 T HA 0.158 4.508 4.350 -0.001 0.000 0.250 304 T C 0.192 174.845 174.700 -0.078 0.000 1.057 304 T CA 0.549 62.600 62.100 -0.082 0.000 1.066 304 T CB -0.177 68.659 68.868 -0.053 0.000 0.959 304 T HN 0.317 nan 8.240 nan 0.000 0.488 305 N N 2.035 120.688 118.700 -0.079 0.000 2.762 305 N HA 0.386 5.126 4.740 -0.001 0.000 0.252 305 N C -2.613 172.887 175.510 -0.016 0.000 1.269 305 N CA -1.495 51.527 53.050 -0.046 0.000 0.799 305 N CB 1.905 40.367 38.487 -0.041 0.000 1.173 305 N HN 0.066 nan 8.380 nan 0.000 0.516 306 P HA -0.144 nan 4.420 nan 0.000 0.221 306 P C 0.621 178.040 177.300 0.198 0.000 1.145 306 P CA 1.051 64.159 63.100 0.013 0.000 0.795 306 P CB 0.371 32.031 31.700 -0.067 0.000 0.775 307 E N -0.567 119.698 120.200 0.109 0.000 2.209 307 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 307 E C 1.900 178.573 176.600 0.122 0.000 0.993 307 E CA 0.649 57.111 56.400 0.103 0.000 0.819 307 E CB -0.764 28.966 29.700 0.051 0.000 0.745 307 E HN 0.078 nan 8.360 nan 0.000 0.477 308 V N 1.598 121.587 119.914 0.124 0.000 2.568 308 V HA -0.281 3.838 4.120 -0.001 0.000 0.253 308 V C 2.244 178.413 176.094 0.125 0.000 1.072 308 V CA 1.874 64.230 62.300 0.092 0.000 1.084 308 V CB -0.288 31.564 31.823 0.048 0.000 0.676 308 V HN 0.173 nan 8.190 nan 0.000 0.469 309 K N -0.360 120.168 120.400 0.212 0.000 2.280 309 K HA -0.210 4.110 4.320 -0.001 0.000 0.202 309 K C 1.603 178.349 176.600 0.245 0.000 1.047 309 K CA 1.761 58.177 56.287 0.214 0.000 0.942 309 K CB -0.178 32.528 32.500 0.342 0.000 0.739 309 K HN 0.536 nan 8.250 nan 0.000 0.457 310 D N 0.949 121.486 120.400 0.228 0.000 2.149 310 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 310 D C 1.767 178.166 176.300 0.164 0.000 0.990 310 D CA 1.010 55.137 54.000 0.212 0.000 0.839 310 D CB -0.088 40.780 40.800 0.113 0.000 0.948 310 D HN 0.274 nan 8.370 nan 0.000 0.460 311 L N 0.155 121.443 121.223 0.108 0.000 2.291 311 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 311 L C 2.357 179.265 176.870 0.062 0.000 1.120 311 L CA 0.223 55.103 54.840 0.068 0.000 0.799 311 L CB -0.062 42.032 42.059 0.058 0.000 0.925 311 L HN -0.059 nan 8.230 nan 0.000 0.446 312 V N -0.993 118.960 119.914 0.066 0.000 2.270 312 V HA -0.309 3.811 4.120 -0.001 0.000 0.245 312 V C 2.175 178.246 176.094 -0.037 0.000 1.043 312 V CA 1.801 64.108 62.300 0.013 0.000 1.014 312 V CB -0.621 31.209 31.823 0.012 0.000 0.645 312 V HN 0.298 nan 8.190 nan 0.000 0.447 313 Y N 0.788 121.101 120.300 0.022 0.000 2.097 313 Y HA -0.274 4.276 4.550 -0.001 0.000 0.282 313 Y C 2.654 178.515 175.900 -0.065 0.000 1.152 313 Y CA 2.106 60.205 58.100 -0.001 0.000 1.136 313 Y CB -0.241 38.194 38.460 -0.043 0.000 0.975 313 Y HN 0.300 nan 8.280 nan 0.000 0.498 314 E N -0.586 119.667 120.200 0.089 0.000 2.077 314 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 314 E C 2.492 178.984 176.600 -0.179 0.000 0.989 314 E CA 0.925 57.296 56.400 -0.048 0.000 0.800 314 E CB -0.484 29.181 29.700 -0.058 0.000 0.746 314 E HN 0.574 nan 8.360 nan 0.000 0.452 315 G N 1.240 109.951 108.800 -0.150 0.000 2.418 315 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 315 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 315 G C 1.598 176.425 174.900 -0.122 0.000 1.158 315 G CA 0.612 45.615 45.100 -0.163 0.000 0.771 315 G HN 0.121 nan 8.290 nan 0.000 0.545 316 I N 0.522 120.964 120.570 -0.214 0.000 2.226 316 I HA -0.132 4.038 4.170 -0.001 0.000 0.245 316 I C 2.765 178.450 176.117 -0.719 0.000 1.100 316 I CA 1.005 61.993 61.300 -0.521 0.000 1.374 316 I CB -0.159 37.396 38.000 -0.742 0.000 1.057 316 I HN 0.109 nan 8.210 nan 0.000 0.413 317 E N 0.834 120.769 120.200 -0.442 0.000 2.058 317 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 317 E C 2.346 178.822 176.600 -0.206 0.000 0.997 317 E CA 1.307 57.531 56.400 -0.293 0.000 0.801 317 E CB -0.378 29.260 29.700 -0.105 0.000 0.746 317 E HN 0.509 nan 8.360 nan 0.000 0.450 318 L N 0.328 121.408 121.223 -0.240 0.000 2.093 318 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 318 L C 2.532 179.444 176.870 0.070 0.000 1.085 318 L CA 0.949 55.661 54.840 -0.214 0.000 0.755 318 L CB -0.452 41.294 42.059 -0.522 0.000 0.904 318 L HN 0.057 nan 8.230 nan 0.000 0.435 319 A N -0.047 122.897 122.820 0.207 0.000 1.902 319 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 319 A C 2.191 179.996 177.584 0.368 0.000 1.181 319 A CA 1.338 53.583 52.037 0.346 0.000 0.623 319 A CB -0.872 18.297 19.000 0.282 0.000 0.818 319 A HN 0.330 nan 8.150 nan 0.000 0.443 320 F N -0.393 119.562 119.950 0.009 0.000 2.069 320 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 320 F C 2.618 178.381 175.800 -0.061 0.000 1.113 320 F CA 1.489 59.400 58.000 -0.148 0.000 1.214 320 F CB -0.134 38.655 39.000 -0.351 0.000 0.978 320 F HN 0.383 nan 8.300 nan 0.000 0.474 321 E N -0.441 119.803 120.200 0.074 0.000 2.106 321 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 321 E C 1.119 177.677 176.600 -0.069 0.000 0.984 321 E CA 1.042 57.373 56.400 -0.115 0.000 0.806 321 E CB 0.010 29.476 29.700 -0.390 0.000 0.750 321 E HN 0.409 nan 8.360 nan 0.000 0.458 322 H N 0.021 119.199 119.070 0.179 0.000 2.505 322 H HA 0.112 4.668 4.556 -0.001 0.000 0.286 322 H C -0.360 175.048 175.328 0.134 0.000 1.072 322 H CA 0.294 56.433 56.048 0.152 0.000 1.141 322 H CB 0.251 30.119 29.762 0.175 0.000 1.550 322 H HN 0.167 nan 8.280 nan 0.000 0.547 323 D N 0.907 121.463 120.400 0.260 0.000 2.705 323 D HA -0.187 4.453 4.640 -0.001 0.000 0.240 323 D C -0.478 175.806 176.300 -0.026 0.000 1.137 323 D CA 0.494 54.574 54.000 0.133 0.000 0.677 323 D CB -1.116 39.730 40.800 0.077 0.000 1.049 323 D HN 0.374 nan 8.370 nan 0.000 0.427 324 M N 0.363 119.976 119.600 0.021 0.000 2.464 324 M HA 0.338 4.817 4.480 -0.001 0.000 0.308 324 M C -0.253 175.991 176.300 -0.092 0.000 1.127 324 M CA -0.944 54.328 55.300 -0.047 0.000 0.913 324 M CB 1.804 34.439 32.600 0.059 0.000 1.689 324 M HN -0.100 nan 8.290 nan 0.000 0.445 325 Y N 0.725 120.978 120.300 -0.079 0.000 2.379 325 Y HA 0.350 4.900 4.550 -0.001 0.000 0.337 325 Y C 0.133 176.056 175.900 0.038 0.000 1.238 325 Y CA -0.050 58.028 58.100 -0.037 0.000 1.405 325 Y CB 0.695 39.127 38.460 -0.047 0.000 1.310 325 Y HN 0.379 nan 8.280 nan 0.000 0.569 326 V N 5.359 125.392 119.914 0.199 0.000 2.531 326 V HA 0.476 4.595 4.120 -0.001 0.000 0.301 326 V C -0.756 175.354 176.094 0.027 0.000 1.034 326 V CA -0.873 61.487 62.300 0.100 0.000 0.865 326 V CB 1.040 32.897 31.823 0.058 0.000 0.995 326 V HN 0.626 nan 8.190 nan 0.000 0.424 327 I N 7.172 127.767 120.570 0.041 0.000 2.312 327 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 327 I C -0.197 175.973 176.117 0.088 0.000 1.031 327 I CA -0.616 60.697 61.300 0.021 0.000 1.293 327 I CB 1.649 39.660 38.000 0.018 0.000 1.403 327 I HN 0.293 nan 8.210 nan 0.000 0.484 328 V N 5.590 125.582 119.914 0.129 0.000 2.372 328 V HA 0.078 4.197 4.120 -0.001 0.000 0.261 328 V C -0.085 176.265 176.094 0.426 0.000 1.055 328 V CA -0.193 62.274 62.300 0.278 0.000 0.930 328 V CB 0.951 33.002 31.823 0.379 0.000 1.031 328 V HN 0.661 nan 8.190 nan 0.000 0.479 329 D N 5.084 125.681 120.400 0.329 0.000 2.392 329 D HA 0.090 4.729 4.640 -0.001 0.000 0.228 329 D C -0.306 176.187 176.300 0.322 0.000 1.074 329 D CA -0.557 53.657 54.000 0.356 0.000 0.838 329 D CB 0.759 41.731 40.800 0.287 0.000 1.067 329 D HN 0.584 nan 8.370 nan 0.000 0.511 330 W N 5.980 127.418 121.300 0.229 0.000 2.581 330 W HA 0.105 4.764 4.660 -0.001 0.000 0.359 330 W C -0.650 175.903 176.519 0.057 0.000 1.167 330 W CA -0.449 56.920 57.345 0.039 0.000 1.517 330 W CB 0.038 29.631 29.460 0.223 0.000 1.519 330 W HN 0.588 nan 8.180 nan 0.000 0.431 331 H N 4.485 123.381 119.070 -0.290 0.000 2.998 331 H HA 0.165 4.721 4.556 -0.001 0.000 0.241 331 H C 0.035 175.150 175.328 -0.356 0.000 1.852 331 H CA 0.049 55.916 56.048 -0.303 0.000 1.419 331 H CB -0.251 29.261 29.762 -0.417 0.000 1.793 331 H HN 0.034 nan 8.280 nan 0.000 0.553 332 V N 4.232 123.930 119.914 -0.360 0.000 2.617 332 V HA -0.061 4.059 4.120 -0.001 0.000 0.304 332 V C 1.028 177.026 176.094 -0.160 0.000 1.040 332 V CA 1.313 63.372 62.300 -0.402 0.000 1.149 332 V CB 0.455 31.967 31.823 -0.517 0.000 0.914 332 V HN 0.925 nan 8.190 nan 0.000 0.487 333 H N 3.353 122.396 119.070 -0.045 0.000 2.170 333 H HA 0.348 4.904 4.556 -0.001 0.000 0.131 333 H C 0.278 175.699 175.328 0.156 0.000 1.173 333 H CA 0.479 56.529 56.048 0.003 0.000 1.147 333 H CB 0.907 30.625 29.762 -0.072 0.000 0.697 333 H HN 0.593 nan 8.280 nan 0.000 0.259 334 A N 3.834 126.582 122.820 -0.120 0.000 2.323 334 A HA 0.506 4.825 4.320 -0.001 0.000 0.305 334 A C -2.708 174.889 177.584 0.021 0.000 1.275 334 A CA -1.480 50.493 52.037 -0.106 0.000 0.804 334 A CB 1.258 20.195 19.000 -0.106 0.000 1.152 334 A HN 0.214 nan 8.150 nan 0.000 0.487 335 P HA 0.241 nan 4.420 nan 0.000 0.277 335 P C 0.839 178.208 177.300 0.116 0.000 1.271 335 P CA 0.023 63.151 63.100 0.047 0.000 0.795 335 P CB 1.113 32.823 31.700 0.017 0.000 1.101 336 G N -0.964 107.845 108.800 0.016 0.000 2.777 336 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.211 336 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.211 336 G C 0.319 175.185 174.900 -0.056 0.000 1.149 336 G CA 0.260 45.325 45.100 -0.059 0.000 0.785 336 G HN 0.475 nan 8.290 nan 0.000 0.536 337 D N 0.771 121.176 120.400 0.009 0.000 2.316 337 D HA 0.205 4.844 4.640 -0.001 0.000 0.245 337 D C -1.107 175.198 176.300 0.007 0.000 1.171 337 D CA -2.421 51.571 54.000 -0.014 0.000 0.856 337 D CB 2.190 42.995 40.800 0.008 0.000 1.090 337 D HN 0.033 nan 8.370 nan 0.000 0.476 338 P HA -0.076 nan 4.420 nan 0.000 0.230 338 P C 0.701 177.839 177.300 -0.269 0.000 1.158 338 P CA 0.553 63.325 63.100 -0.547 0.000 0.769 338 P CB 0.386 31.451 31.700 -1.059 0.000 0.807 339 R N -0.243 120.240 120.500 -0.029 0.000 2.299 339 R HA 0.275 4.615 4.340 -0.001 0.000 0.197 339 R C 1.176 177.580 176.300 0.173 0.000 0.971 339 R CA -0.126 56.050 56.100 0.127 0.000 1.030 339 R CB -0.223 30.136 30.300 0.098 0.000 0.932 339 R HN 0.115 nan 8.270 nan 0.000 0.477 340 A N 1.506 124.455 122.820 0.215 0.000 2.520 340 A HA -0.049 4.271 4.320 -0.001 0.000 0.235 340 A C 0.426 178.080 177.584 0.117 0.000 1.065 340 A CA -0.240 51.879 52.037 0.137 0.000 0.764 340 A CB 0.294 19.344 19.000 0.083 0.000 1.002 340 A HN 0.087 nan 8.150 nan 0.000 0.502 341 D N 0.928 121.354 120.400 0.043 0.000 2.133 341 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 341 D C 1.836 178.145 176.300 0.013 0.000 0.997 341 D CA 1.650 55.673 54.000 0.039 0.000 0.840 341 D CB -0.308 40.498 40.800 0.010 0.000 0.947 341 D HN 0.331 nan 8.370 nan 0.000 0.452 342 V N -0.003 119.840 119.914 -0.118 0.000 2.688 342 V HA -0.238 3.882 4.120 -0.001 0.000 0.256 342 V C 1.052 177.096 176.094 -0.083 0.000 1.084 342 V CA 1.444 63.630 62.300 -0.189 0.000 1.103 342 V CB -0.527 31.072 31.823 -0.374 0.000 0.688 342 V HN 0.300 nan 8.190 nan 0.000 0.480 343 Y N -0.452 119.982 120.300 0.225 0.000 2.495 343 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 343 Y C 2.305 178.470 175.900 0.442 0.000 1.186 343 Y CA 0.204 58.579 58.100 0.457 0.000 1.266 343 Y CB -0.012 38.706 38.460 0.429 0.000 1.101 343 Y HN 0.177 nan 8.280 nan 0.000 0.517 344 S N 0.092 116.022 115.700 0.383 0.000 2.419 344 S HA -0.195 4.275 4.470 -0.001 0.000 0.235 344 S C 2.207 176.977 174.600 0.283 0.000 1.019 344 S CA 1.336 59.704 58.200 0.279 0.000 0.982 344 S CB -0.391 62.912 63.200 0.173 0.000 0.789 344 S HN 0.738 nan 8.310 nan 0.000 0.490 345 G N 0.425 109.458 108.800 0.389 0.000 2.920 345 G HA2 0.315 4.274 3.960 -0.001 0.000 0.208 345 G HA3 0.315 4.274 3.960 -0.001 0.000 0.208 345 G C 1.278 176.281 174.900 0.172 0.000 1.159 345 G CA 0.528 45.856 45.100 0.380 0.000 0.784 345 G HN 0.496 nan 8.290 nan 0.000 0.535 346 A N 0.729 123.451 122.820 -0.164 0.000 1.873 346 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 346 A C 2.048 179.523 177.584 -0.181 0.000 1.193 346 A CA 1.712 53.246 52.037 -0.839 0.000 0.629 346 A CB -0.816 17.864 19.000 -0.533 0.000 0.826 346 A HN 0.476 nan 8.150 nan 0.000 0.447 347 Y N 0.799 121.039 120.300 -0.100 0.000 2.128 347 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 347 Y C 1.987 177.879 175.900 -0.014 0.000 1.154 347 Y CA 2.236 60.304 58.100 -0.053 0.000 1.149 347 Y CB -0.132 38.291 38.460 -0.061 0.000 0.976 347 Y HN 0.359 nan 8.280 nan 0.000 0.505 348 D N -0.434 120.124 120.400 0.263 0.000 2.178 348 D HA -0.182 4.458 4.640 -0.001 0.000 0.202 348 D C 1.875 178.227 176.300 0.087 0.000 0.974 348 D CA 1.104 55.217 54.000 0.188 0.000 0.841 348 D CB -0.631 40.300 40.800 0.220 0.000 0.953 348 D HN 0.416 nan 8.370 nan 0.000 0.478 349 F N 0.595 120.500 119.950 -0.075 0.000 2.051 349 F HA -0.188 4.339 4.527 -0.001 0.000 0.296 349 F C 1.961 177.559 175.800 -0.336 0.000 1.122 349 F CA 1.326 59.207 58.000 -0.199 0.000 1.201 349 F CB -0.509 38.276 39.000 -0.359 0.000 0.978 349 F HN -0.175 nan 8.300 nan 0.000 0.472 350 F N 1.027 120.762 119.950 -0.358 0.000 2.171 350 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 350 F C 2.611 178.025 175.800 -0.643 0.000 1.090 350 F CA 1.778 59.399 58.000 -0.633 0.000 1.293 350 F CB -0.985 37.643 39.000 -0.619 0.000 1.013 350 F HN 0.130 nan 8.300 nan 0.000 0.486 351 E N 0.336 120.341 120.200 -0.326 0.000 2.058 351 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 351 E C 2.273 178.773 176.600 -0.167 0.000 0.997 351 E CA 1.449 57.684 56.400 -0.276 0.000 0.801 351 E CB -0.189 29.384 29.700 -0.212 0.000 0.746 351 E HN 0.524 nan 8.360 nan 0.000 0.450 352 E N 0.130 120.239 120.200 -0.152 0.000 2.051 352 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 352 E C 2.122 178.695 176.600 -0.045 0.000 0.991 352 E CA 1.280 57.638 56.400 -0.070 0.000 0.799 352 E CB 0.006 29.677 29.700 -0.048 0.000 0.748 352 E HN 0.274 nan 8.360 nan 0.000 0.449 353 I N 1.204 121.641 120.570 -0.221 0.000 2.252 353 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 353 I C 2.641 178.950 176.117 0.320 0.000 1.102 353 I CA 1.206 62.493 61.300 -0.023 0.000 1.385 353 I CB -1.688 36.178 38.000 -0.224 0.000 1.064 353 I HN 0.136 nan 8.210 nan 0.000 0.414 354 A N 0.707 123.596 122.820 0.115 0.000 1.902 354 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 354 A C 2.058 179.772 177.584 0.217 0.000 1.181 354 A CA 1.854 54.037 52.037 0.243 0.000 0.623 354 A CB -0.606 18.329 19.000 -0.107 0.000 0.818 354 A HN 0.351 nan 8.150 nan 0.000 0.443 355 D N -1.447 119.014 120.400 0.101 0.000 2.117 355 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 355 D C 1.744 178.107 176.300 0.106 0.000 0.987 355 D CA 1.821 55.873 54.000 0.086 0.000 0.829 355 D CB -0.401 40.429 40.800 0.050 0.000 0.961 355 D HN 0.726 nan 8.370 nan 0.000 0.460 356 H N -0.641 118.449 119.070 0.034 0.000 2.321 356 H HA -0.151 4.405 4.556 -0.001 0.000 0.300 356 H C 1.275 176.526 175.328 -0.128 0.000 1.087 356 H CA 1.681 57.672 56.048 -0.096 0.000 1.319 356 H CB -0.178 29.481 29.762 -0.171 0.000 1.379 356 H HN 0.151 nan 8.280 nan 0.000 0.501 357 Y N 0.606 121.035 120.300 0.214 0.000 2.482 357 Y HA 0.128 4.678 4.550 -0.001 0.000 0.270 357 Y C 1.992 177.998 175.900 0.177 0.000 1.152 357 Y CA -0.009 58.207 58.100 0.193 0.000 1.292 357 Y CB 0.158 38.801 38.460 0.304 0.000 1.070 357 Y HN 0.136 nan 8.280 nan 0.000 0.528 358 K N 0.230 120.783 120.400 0.256 0.000 2.097 358 K HA -0.261 4.058 4.320 -0.001 0.000 0.214 358 K C 0.893 177.587 176.600 0.156 0.000 1.052 358 K CA 2.144 58.548 56.287 0.195 0.000 0.932 358 K CB -0.209 32.364 32.500 0.122 0.000 0.716 358 K HN 0.277 nan 8.250 nan 0.000 0.455 359 D N -0.688 119.778 120.400 0.109 0.000 2.323 359 D HA -0.055 4.585 4.640 -0.001 0.000 0.209 359 D C 0.547 176.895 176.300 0.081 0.000 0.973 359 D CA 0.411 54.451 54.000 0.067 0.000 0.874 359 D CB -0.226 40.579 40.800 0.008 0.000 0.930 359 D HN 0.193 nan 8.370 nan 0.000 0.521 360 H N 2.240 121.343 119.070 0.054 0.000 3.034 360 H HA -0.024 4.532 4.556 -0.001 0.000 0.324 360 H C -1.309 173.992 175.328 -0.045 0.000 1.015 360 H CA -0.747 55.322 56.048 0.033 0.000 1.429 360 H CB 1.405 31.279 29.762 0.186 0.000 1.429 360 H HN -0.047 nan 8.280 nan 0.000 0.585 361 P HA -0.114 nan 4.420 nan 0.000 0.223 361 P C 0.223 177.494 177.300 -0.048 0.000 1.144 361 P CA 1.361 64.465 63.100 0.007 0.000 0.783 361 P CB 0.318 31.989 31.700 -0.050 0.000 0.771 362 K N -0.441 119.782 120.400 -0.296 0.000 2.498 362 K HA 0.108 4.428 4.320 -0.001 0.000 0.207 362 K C 1.616 177.543 176.600 -1.122 0.000 1.033 362 K CA -0.235 55.360 56.287 -1.153 0.000 1.138 362 K CB -0.246 31.017 32.500 -2.063 0.000 0.860 362 K HN 0.071 nan 8.250 nan 0.000 0.490 363 N N 1.992 120.489 118.700 -0.338 0.000 2.149 363 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 363 N C 1.543 177.040 175.510 -0.022 0.000 1.019 363 N CA 1.130 54.153 53.050 -0.045 0.000 0.857 363 N CB 0.047 38.640 38.487 0.177 0.000 0.997 363 N HN 0.462 nan 8.380 nan 0.000 0.426 364 H N -1.477 117.623 119.070 0.050 0.000 2.568 364 H HA -0.110 4.445 4.556 -0.001 0.000 0.281 364 H C 0.849 176.344 175.328 0.279 0.000 1.028 364 H CA 0.499 56.633 56.048 0.143 0.000 1.199 364 H CB -0.941 28.911 29.762 0.150 0.000 1.352 364 H HN 0.516 nan 8.280 nan 0.000 0.605 365 Y N 1.135 121.251 120.300 -0.306 0.000 2.457 365 Y HA 0.131 4.680 4.550 -0.001 0.000 0.292 365 Y C 1.271 177.217 175.900 0.077 0.000 1.125 365 Y CA -0.465 57.573 58.100 -0.103 0.000 1.254 365 Y CB 0.440 38.761 38.460 -0.231 0.000 1.012 365 Y HN 0.068 nan 8.280 nan 0.000 0.555 366 I N 1.594 122.206 120.570 0.071 0.000 2.474 366 I HA 0.085 4.255 4.170 -0.001 0.000 0.287 366 I C -0.454 175.437 176.117 -0.378 0.000 1.048 366 I CA 0.135 61.285 61.300 -0.249 0.000 1.383 366 I CB 0.919 38.573 38.000 -0.577 0.000 1.412 366 I HN -0.022 nan 8.210 nan 0.000 0.531 367 I N 4.841 125.176 120.570 -0.391 0.000 2.465 367 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 367 I C -1.107 174.814 176.117 -0.327 0.000 1.014 367 I CA -0.481 60.617 61.300 -0.338 0.000 1.093 367 I CB 1.542 39.426 38.000 -0.194 0.000 1.267 367 I HN 0.488 nan 8.210 nan 0.000 0.431 368 W N 4.827 126.144 121.300 0.028 0.000 2.390 368 W HA 0.456 5.115 4.660 -0.001 0.000 0.312 368 W C 0.178 176.707 176.519 0.016 0.000 1.123 368 W CA -0.442 56.951 57.345 0.081 0.000 1.202 368 W CB 0.922 30.346 29.460 -0.061 0.000 1.251 368 W HN 0.381 nan 8.180 nan 0.000 0.511 369 E N 3.912 124.340 120.200 0.379 0.000 2.186 369 E HA 0.202 4.552 4.350 -0.001 0.000 0.255 369 E C 0.300 177.124 176.600 0.373 0.000 0.881 369 E CA -0.288 56.256 56.400 0.240 0.000 0.752 369 E CB 0.894 30.710 29.700 0.195 0.000 1.176 369 E HN 0.630 nan 8.360 nan 0.000 0.421 370 L N 2.645 123.980 121.223 0.186 0.000 2.240 370 L HA 0.229 4.568 4.340 -0.001 0.000 0.211 370 L C 0.766 177.914 176.870 0.464 0.000 1.106 370 L CA 0.536 55.502 54.840 0.209 0.000 0.793 370 L CB 0.068 42.099 42.059 -0.047 0.000 0.927 370 L HN 0.469 nan 8.230 nan 0.000 0.446 371 A N -0.157 122.852 122.820 0.315 0.000 2.626 371 A HA 0.219 4.538 4.320 -0.001 0.000 0.293 371 A C 0.338 177.960 177.584 0.064 0.000 1.111 371 A CA -0.528 51.614 52.037 0.175 0.000 0.874 371 A CB 0.346 19.367 19.000 0.034 0.000 1.451 371 A HN 0.126 nan 8.150 nan 0.000 0.396 372 N N 2.218 120.927 118.700 0.015 0.000 2.055 372 N HA -0.222 4.518 4.740 -0.001 0.000 0.200 372 N C 0.344 175.836 175.510 -0.031 0.000 1.037 372 N CA 2.554 55.582 53.050 -0.036 0.000 0.881 372 N CB 0.058 38.312 38.487 -0.388 0.000 1.075 372 N HN 0.725 nan 8.380 nan 0.000 0.470 373 E N -0.333 119.815 120.200 -0.087 0.000 2.731 373 E HA 0.305 4.654 4.350 -0.001 0.000 0.248 373 E C -2.590 173.956 176.600 -0.089 0.000 1.084 373 E CA -1.862 54.528 56.400 -0.016 0.000 0.776 373 E CB 1.944 31.740 29.700 0.161 0.000 1.404 373 E HN 0.358 nan 8.360 nan 0.000 0.395 374 P HA -0.078 nan 4.420 nan 0.000 0.262 374 P C -0.563 176.565 177.300 -0.287 0.000 1.182 374 P CA 0.461 63.469 63.100 -0.153 0.000 0.761 374 P CB 0.773 32.429 31.700 -0.073 0.000 0.795 375 S N 3.084 118.556 115.700 -0.381 0.000 2.661 375 S HA 0.543 5.013 4.470 -0.001 0.000 0.268 375 S C -2.615 171.688 174.600 -0.495 0.000 1.162 375 S CA -1.172 56.582 58.200 -0.742 0.000 0.817 375 S CB 1.405 63.850 63.200 -1.259 0.000 1.141 375 S HN 0.162 nan 8.310 nan 0.000 0.477 376 P HA 0.046 nan 4.420 nan 0.000 0.245 376 P C -0.127 177.111 177.300 -0.104 0.000 1.212 376 P CA 0.061 63.020 63.100 -0.234 0.000 0.774 376 P CB -0.544 31.051 31.700 -0.174 0.000 0.999 377 N N 2.477 121.120 118.700 -0.094 0.000 2.414 377 N HA -0.096 4.644 4.740 -0.001 0.000 0.268 377 N C 0.452 175.956 175.510 -0.010 0.000 1.286 377 N CA 0.427 53.485 53.050 0.013 0.000 0.896 377 N CB -0.185 38.317 38.487 0.026 0.000 1.093 377 N HN 0.246 nan 8.380 nan 0.000 0.480 378 N N 1.755 120.460 118.700 0.008 0.000 2.238 378 N HA -0.025 4.714 4.740 -0.001 0.000 0.222 378 N C -0.352 175.159 175.510 0.002 0.000 1.133 378 N CA -0.546 52.505 53.050 0.001 0.000 0.854 378 N CB -0.032 38.458 38.487 0.004 0.000 1.041 378 N HN 0.438 nan 8.380 nan 0.000 0.510 379 N N 0.704 119.405 118.700 0.002 0.000 2.448 379 N HA 0.189 4.928 4.740 -0.001 0.000 0.250 379 N C 0.378 175.881 175.510 -0.012 0.000 1.136 379 N CA 0.350 53.402 53.050 0.003 0.000 0.953 379 N CB 0.102 38.598 38.487 0.014 0.000 1.251 379 N HN 0.495 nan 8.380 nan 0.000 0.502 380 G N 1.986 110.776 108.800 -0.018 0.000 2.144 380 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.218 380 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.218 380 G C 0.266 175.129 174.900 -0.062 0.000 0.988 380 G CA -0.297 44.778 45.100 -0.042 0.000 0.659 380 G HN 1.079 nan 8.290 nan 0.000 0.522 381 G N -1.155 107.622 108.800 -0.038 0.000 2.343 381 G HA2 0.610 4.569 3.960 -0.001 0.000 0.289 381 G HA3 0.610 4.569 3.960 -0.001 0.000 0.289 381 G C -3.150 171.743 174.900 -0.011 0.000 1.295 381 G CA 0.154 45.235 45.100 -0.031 0.000 0.869 381 G HN 0.624 nan 8.290 nan 0.000 0.522 382 P HA 0.437 nan 4.420 nan 0.000 0.271 382 P C 0.458 177.755 177.300 -0.005 0.000 1.218 382 P CA 0.515 63.614 63.100 -0.002 0.000 0.780 382 P CB 1.352 33.053 31.700 0.002 0.000 0.901 383 G N 1.593 110.379 108.800 -0.023 0.000 2.552 383 G HA2 0.643 4.602 3.960 -0.001 0.000 0.318 383 G HA3 0.643 4.602 3.960 -0.001 0.000 0.318 383 G C -1.040 173.822 174.900 -0.063 0.000 1.240 383 G CA -0.859 44.210 45.100 -0.052 0.000 1.002 383 G HN 0.432 nan 8.290 nan 0.000 0.493 384 L N -0.010 121.151 121.223 -0.102 0.000 2.333 384 L HA 0.491 4.831 4.340 -0.001 0.000 0.269 384 L C 0.706 177.512 176.870 -0.105 0.000 1.010 384 L CA -0.953 53.831 54.840 -0.094 0.000 0.818 384 L CB 2.499 44.498 42.059 -0.100 0.000 1.306 384 L HN 0.721 nan 8.230 nan 0.000 0.430 385 T N -2.234 112.279 114.554 -0.068 0.000 2.899 385 T HA 0.118 4.468 4.350 -0.001 0.000 0.284 385 T C 0.110 174.776 174.700 -0.056 0.000 1.004 385 T CA -0.729 61.336 62.100 -0.059 0.000 1.043 385 T CB 0.967 69.816 68.868 -0.032 0.000 1.013 385 T HN 0.628 nan 8.240 nan 0.000 0.518 386 N N 2.167 120.836 118.700 -0.051 0.000 3.188 386 N HA 0.200 4.940 4.740 -0.001 0.000 0.279 386 N C -1.185 174.312 175.510 -0.022 0.000 1.213 386 N CA -0.457 52.569 53.050 -0.039 0.000 1.138 386 N CB -0.189 38.279 38.487 -0.030 0.000 1.417 386 N HN 0.788 nan 8.380 nan 0.000 0.526 387 D N -0.529 119.868 120.400 -0.005 0.000 2.879 387 D HA 0.045 4.685 4.640 -0.001 0.000 0.346 387 D C 0.436 176.763 176.300 0.045 0.000 1.390 387 D CA -0.524 53.475 54.000 -0.000 0.000 0.838 387 D CB 0.264 41.059 40.800 -0.008 0.000 1.416 387 D HN -0.131 nan 8.370 nan 0.000 0.493 388 E N -0.069 120.159 120.200 0.046 0.000 2.085 388 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 388 E C 1.642 178.290 176.600 0.081 0.000 0.994 388 E CA 1.692 58.150 56.400 0.097 0.000 0.801 388 E CB -0.082 29.656 29.700 0.064 0.000 0.743 388 E HN 0.483 nan 8.360 nan 0.000 0.453 389 K N 0.007 120.426 120.400 0.032 0.000 2.103 389 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 389 K C 2.101 178.699 176.600 -0.002 0.000 1.048 389 K CA 1.534 57.823 56.287 0.004 0.000 0.930 389 K CB -0.384 32.113 32.500 -0.005 0.000 0.716 389 K HN 0.241 nan 8.250 nan 0.000 0.444 390 G N 0.842 109.654 108.800 0.020 0.000 2.402 390 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.216 390 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.216 390 G C 1.329 176.268 174.900 0.064 0.000 1.162 390 G CA 0.520 45.631 45.100 0.017 0.000 0.777 390 G HN 0.608 nan 8.290 nan 0.000 0.539 391 W N 1.357 122.633 121.300 -0.041 0.000 2.381 391 W HA -0.047 4.612 4.660 -0.000 0.000 0.301 391 W C 2.098 178.612 176.519 -0.007 0.000 1.205 391 W CA 1.253 58.580 57.345 -0.030 0.000 1.285 391 W CB 0.097 29.529 29.460 -0.047 0.000 1.133 391 W HN 0.342 nan 8.180 nan 0.000 0.521 392 E N 0.568 120.575 120.200 -0.320 0.000 2.153 392 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 392 E C 2.398 178.814 176.600 -0.308 0.000 0.988 392 E CA 1.475 57.647 56.400 -0.380 0.000 0.811 392 E CB -0.392 29.215 29.700 -0.155 0.000 0.746 392 E HN 0.281 nan 8.360 nan 0.000 0.466 393 A N 0.592 123.297 122.820 -0.192 0.000 1.902 393 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 393 A C 2.446 179.954 177.584 -0.126 0.000 1.181 393 A CA 1.163 53.128 52.037 -0.120 0.000 0.623 393 A CB -0.512 18.447 19.000 -0.069 0.000 0.818 393 A HN 0.130 nan 8.150 nan 0.000 0.443 394 V N 0.083 119.876 119.914 -0.200 0.000 2.358 394 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 394 V C 2.503 178.448 176.094 -0.250 0.000 1.047 394 V CA 2.304 64.523 62.300 -0.134 0.000 1.035 394 V CB -0.657 31.134 31.823 -0.053 0.000 0.658 394 V HN 0.675 nan 8.190 nan 0.000 0.452 395 K N 0.236 120.221 120.400 -0.692 0.000 2.057 395 K HA -0.261 4.059 4.320 -0.001 0.000 0.207 395 K C 2.251 178.694 176.600 -0.262 0.000 1.049 395 K CA 2.001 57.935 56.287 -0.587 0.000 0.931 395 K CB -0.169 31.812 32.500 -0.865 0.000 0.714 395 K HN 0.571 nan 8.250 nan 0.000 0.440 396 E N -0.543 119.532 120.200 -0.207 0.000 2.077 396 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 396 E C 1.941 178.513 176.600 -0.047 0.000 0.989 396 E CA 1.311 57.649 56.400 -0.104 0.000 0.800 396 E CB -0.246 29.409 29.700 -0.074 0.000 0.746 396 E HN 0.466 nan 8.360 nan 0.000 0.452 397 Y N 0.671 120.904 120.300 -0.112 0.000 2.145 397 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 397 Y C 2.015 177.875 175.900 -0.066 0.000 1.145 397 Y CA 1.927 59.987 58.100 -0.066 0.000 1.148 397 Y CB -0.661 37.767 38.460 -0.053 0.000 0.981 397 Y HN 0.095 nan 8.280 nan 0.000 0.507 398 A N 0.314 122.937 122.820 -0.328 0.000 1.897 398 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 398 A C 2.066 179.482 177.584 -0.281 0.000 1.181 398 A CA 1.563 53.364 52.037 -0.392 0.000 0.620 398 A CB -0.733 18.201 19.000 -0.110 0.000 0.821 398 A HN 0.638 nan 8.150 nan 0.000 0.443 399 E N -0.183 119.912 120.200 -0.174 0.000 2.097 399 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 399 E C -0.493 176.045 176.600 -0.103 0.000 1.000 399 E CA 1.566 57.899 56.400 -0.112 0.000 0.804 399 E CB -0.852 28.802 29.700 -0.077 0.000 0.740 399 E HN 0.571 nan 8.360 nan 0.000 0.454 400 P HA -0.151 nan 4.420 nan 0.000 0.216 400 P C 1.434 178.750 177.300 0.027 0.000 1.153 400 P CA 1.309 64.405 63.100 -0.007 0.000 0.848 400 P CB -0.049 31.647 31.700 -0.007 0.000 0.787 401 I N -0.709 119.786 120.570 -0.124 0.000 2.252 401 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 401 I C 2.609 178.518 176.117 -0.347 0.000 1.102 401 I CA 0.948 62.061 61.300 -0.312 0.000 1.385 401 I CB -0.760 36.953 38.000 -0.478 0.000 1.064 401 I HN -0.211 nan 8.210 nan 0.000 0.414 402 V N 0.957 120.708 119.914 -0.271 0.000 2.282 402 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 402 V C 2.531 178.537 176.094 -0.146 0.000 1.057 402 V CA 2.318 64.497 62.300 -0.202 0.000 1.032 402 V CB -0.633 31.117 31.823 -0.122 0.000 0.645 402 V HN 0.496 nan 8.190 nan 0.000 0.447 403 E N -0.570 119.569 120.200 -0.102 0.000 2.058 403 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 403 E C 2.276 178.832 176.600 -0.073 0.000 0.997 403 E CA 1.760 58.125 56.400 -0.059 0.000 0.801 403 E CB -0.200 29.486 29.700 -0.024 0.000 0.746 403 E HN 0.469 nan 8.360 nan 0.000 0.450 404 M N 0.782 120.316 119.600 -0.110 0.000 2.117 404 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 404 M C 2.072 178.249 176.300 -0.206 0.000 1.065 404 M CA 1.456 56.660 55.300 -0.161 0.000 1.114 404 M CB -0.484 31.907 32.600 -0.349 0.000 1.361 404 M HN 0.234 nan 8.290 nan 0.000 0.408 405 L N -0.270 120.784 121.223 -0.282 0.000 2.083 405 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 405 L C 2.656 179.471 176.870 -0.092 0.000 1.083 405 L CA 0.875 55.553 54.840 -0.270 0.000 0.752 405 L CB -0.693 41.114 42.059 -0.420 0.000 0.899 405 L HN 0.266 nan 8.230 nan 0.000 0.433 406 R N 0.357 120.817 120.500 -0.067 0.000 2.148 406 R HA -0.123 4.217 4.340 -0.001 0.000 0.227 406 R C 1.953 178.253 176.300 0.001 0.000 1.103 406 R CA 0.965 57.059 56.100 -0.009 0.000 0.983 406 R CB -0.369 29.924 30.300 -0.011 0.000 0.874 406 R HN 0.520 nan 8.270 nan 0.000 0.451 407 E N 0.292 120.481 120.200 -0.019 0.000 2.204 407 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 407 E C 1.589 178.195 176.600 0.011 0.000 0.989 407 E CA 0.982 57.380 56.400 -0.004 0.000 0.824 407 E CB 0.107 29.800 29.700 -0.011 0.000 0.756 407 E HN 0.296 nan 8.360 nan 0.000 0.477 408 K N -0.488 119.918 120.400 0.010 0.000 2.323 408 K HA 0.147 4.467 4.320 -0.001 0.000 0.197 408 K C 0.719 177.377 176.600 0.096 0.000 1.043 408 K CA 0.501 56.815 56.287 0.046 0.000 0.997 408 K CB 1.133 33.652 32.500 0.032 0.000 0.807 408 K HN 0.071 nan 8.250 nan 0.000 0.497 409 G N -0.028 108.836 108.800 0.106 0.000 2.428 409 G HA2 0.040 3.999 3.960 -0.001 0.000 0.304 409 G HA3 0.040 3.999 3.960 -0.001 0.000 0.304 409 G C -1.413 173.564 174.900 0.128 0.000 1.303 409 G CA -0.573 44.609 45.100 0.137 0.000 0.825 409 G HN -0.097 nan 8.290 nan 0.000 0.484 410 D N 0.315 120.793 120.400 0.130 0.000 2.369 410 D HA 0.086 4.725 4.640 -0.001 0.000 0.211 410 D C 0.467 176.838 176.300 0.119 0.000 1.077 410 D CA -0.190 53.873 54.000 0.105 0.000 0.842 410 D CB 0.175 41.022 40.800 0.078 0.000 0.947 410 D HN 0.293 nan 8.370 nan 0.000 0.509 411 N N 1.812 120.611 118.700 0.165 0.000 2.293 411 N HA -0.054 4.686 4.740 -0.001 0.000 0.253 411 N C 0.726 176.301 175.510 0.109 0.000 1.248 411 N CA 0.400 53.523 53.050 0.122 0.000 0.845 411 N CB 0.653 39.186 38.487 0.077 0.000 1.073 411 N HN 0.002 nan 8.380 nan 0.000 0.464 412 M N 2.461 122.077 119.600 0.027 0.000 2.248 412 M HA 0.141 4.621 4.480 -0.001 0.000 0.345 412 M C 0.376 176.693 176.300 0.028 0.000 1.243 412 M CA 0.573 55.878 55.300 0.008 0.000 1.090 412 M CB -0.396 32.183 32.600 -0.035 0.000 1.683 412 M HN 0.319 nan 8.290 nan 0.000 0.450 413 I N 4.447 125.028 120.570 0.019 0.000 2.433 413 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 413 I C -0.637 175.431 176.117 -0.082 0.000 1.001 413 I CA -0.557 60.754 61.300 0.017 0.000 1.119 413 I CB 1.562 39.560 38.000 -0.002 0.000 1.289 413 I HN 0.498 nan 8.210 nan 0.000 0.438 414 L N 6.877 128.052 121.223 -0.080 0.000 2.305 414 L HA 0.595 4.935 4.340 -0.001 0.000 0.284 414 L C -0.740 176.113 176.870 -0.027 0.000 1.013 414 L CA -0.889 53.884 54.840 -0.111 0.000 0.819 414 L CB 1.733 43.679 42.059 -0.188 0.000 1.227 414 L HN 0.252 nan 8.230 nan 0.000 0.417 415 V N 2.284 122.191 119.914 -0.012 0.000 2.409 415 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 415 V C 0.827 177.071 176.094 0.250 0.000 1.020 415 V CA -0.507 61.888 62.300 0.158 0.000 0.848 415 V CB 1.570 33.551 31.823 0.264 0.000 0.990 415 V HN 0.897 nan 8.190 nan 0.000 0.430 416 G N 4.171 113.092 108.800 0.202 0.000 2.683 416 G HA2 0.474 4.434 3.960 -0.001 0.000 0.260 416 G HA3 0.474 4.434 3.960 -0.001 0.000 0.260 416 G C -0.343 174.707 174.900 0.250 0.000 1.238 416 G CA -0.154 45.026 45.100 0.132 0.000 0.934 416 G HN 0.980 nan 8.290 nan 0.000 0.534 417 N N -2.054 116.735 118.700 0.149 0.000 3.179 417 N HA 0.456 5.196 4.740 -0.001 0.000 0.250 417 N C -3.354 172.208 175.510 0.087 0.000 1.507 417 N CA -1.430 51.752 53.050 0.221 0.000 0.883 417 N CB 0.983 39.508 38.487 0.063 0.000 1.435 417 N HN 0.247 nan 8.380 nan 0.000 0.532 418 P HA 0.065 nan 4.420 nan 0.000 0.271 418 P C -0.355 176.904 177.300 -0.068 0.000 1.238 418 P CA 0.233 63.317 63.100 -0.026 0.000 0.794 418 P CB 0.187 31.886 31.700 -0.002 0.000 0.959 419 N N 0.443 119.024 118.700 -0.199 0.000 2.714 419 N HA -0.160 4.580 4.740 -0.001 0.000 0.253 419 N C -0.789 174.804 175.510 0.139 0.000 1.024 419 N CA 0.267 53.215 53.050 -0.170 0.000 0.726 419 N CB -0.596 37.934 38.487 0.072 0.000 0.908 419 N HN 0.590 nan 8.380 nan 0.000 0.542 420 W N -1.251 120.066 121.300 0.027 0.000 5.158 420 W HA -0.256 4.403 4.660 -0.001 0.000 0.393 420 W C 0.703 177.224 176.519 0.003 0.000 1.508 420 W CA 0.659 58.028 57.345 0.040 0.000 0.901 420 W CB -2.763 26.745 29.460 0.080 0.000 2.676 420 W HN 0.455 nan 8.180 nan 0.000 1.392 421 S N -0.840 114.884 115.700 0.041 0.000 3.628 421 S HA -0.267 4.203 4.470 -0.001 0.000 0.373 421 S C 0.984 175.593 174.600 0.016 0.000 0.968 421 S CA 1.626 59.782 58.200 -0.073 0.000 1.215 421 S CB -0.956 61.981 63.200 -0.438 0.000 0.912 421 S HN 0.640 nan 8.310 nan 0.000 0.495 422 Q N -0.530 119.313 119.800 0.071 0.000 2.247 422 Q HA 0.183 4.523 4.340 -0.001 0.000 0.211 422 Q C 0.732 176.762 176.000 0.049 0.000 0.861 422 Q CA -0.126 55.723 55.803 0.078 0.000 0.949 422 Q CB 0.481 29.265 28.738 0.077 0.000 1.115 422 Q HN 0.215 nan 8.270 nan 0.000 0.507 423 R N 0.937 121.441 120.500 0.008 0.000 3.135 423 R HA 0.173 4.513 4.340 -0.001 0.000 0.343 423 R C -2.075 174.146 176.300 -0.132 0.000 1.227 423 R CA -1.773 54.294 56.100 -0.054 0.000 1.227 423 R CB 0.194 30.453 30.300 -0.068 0.000 1.436 423 R HN 0.139 nan 8.270 nan 0.000 0.595 424 P HA -0.174 nan 4.420 nan 0.000 0.222 424 P C 0.614 177.798 177.300 -0.192 0.000 1.147 424 P CA 1.117 64.149 63.100 -0.113 0.000 0.790 424 P CB 0.293 32.036 31.700 0.072 0.000 0.780 425 D N 0.494 120.831 120.400 -0.105 0.000 2.144 425 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 425 D C 2.090 178.244 176.300 -0.242 0.000 0.984 425 D CA 0.863 54.825 54.000 -0.064 0.000 0.834 425 D CB -1.005 39.652 40.800 -0.239 0.000 0.955 425 D HN 0.230 nan 8.370 nan 0.000 0.465 426 L N 0.720 121.717 121.223 -0.377 0.000 2.093 426 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 426 L C 2.814 179.147 176.870 -0.896 0.000 1.085 426 L CA 1.034 55.600 54.840 -0.457 0.000 0.755 426 L CB -0.353 41.511 42.059 -0.326 0.000 0.904 426 L HN 0.001 nan 8.230 nan 0.000 0.435 427 S N 0.212 115.119 115.700 -1.321 0.000 2.370 427 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 427 S C 2.204 176.288 174.600 -0.859 0.000 1.033 427 S CA 1.257 58.427 58.200 -1.718 0.000 1.011 427 S CB -0.350 61.688 63.200 -1.937 0.000 0.852 427 S HN 0.507 nan 8.310 nan 0.000 0.457 428 A N 1.944 124.462 122.820 -0.503 0.000 1.933 428 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 428 A C 1.737 179.268 177.584 -0.088 0.000 1.175 428 A CA 1.669 53.585 52.037 -0.201 0.000 0.628 428 A CB -0.576 18.413 19.000 -0.018 0.000 0.814 428 A HN 0.344 nan 8.150 nan 0.000 0.444 429 D N -0.841 119.519 120.400 -0.067 0.000 2.224 429 D HA -0.046 4.594 4.640 -0.001 0.000 0.205 429 D C 0.398 176.714 176.300 0.026 0.000 0.965 429 D CA 1.077 55.082 54.000 0.008 0.000 0.852 429 D CB -0.074 40.733 40.800 0.013 0.000 0.947 429 D HN 0.444 nan 8.370 nan 0.000 0.494 430 N N -0.065 118.652 118.700 0.028 0.000 2.697 430 N HA 0.125 4.864 4.740 -0.001 0.000 0.253 430 N C -2.882 172.805 175.510 0.295 0.000 1.604 430 N CA -1.367 51.800 53.050 0.195 0.000 0.772 430 N CB 1.241 39.929 38.487 0.335 0.000 1.267 430 N HN -0.137 nan 8.380 nan 0.000 0.510 431 P HA 0.241 nan 4.420 nan 0.000 0.274 431 P C 0.142 177.619 177.300 0.294 0.000 1.237 431 P CA -0.314 62.899 63.100 0.189 0.000 0.793 431 P CB 1.555 33.325 31.700 0.118 0.000 0.977 432 I N 1.494 122.313 120.570 0.415 0.000 2.556 432 I HA -0.006 4.164 4.170 -0.001 0.000 0.284 432 I C 0.996 177.232 176.117 0.198 0.000 1.114 432 I CA 0.287 61.755 61.300 0.279 0.000 1.418 432 I CB -0.092 38.084 38.000 0.294 0.000 1.394 432 I HN 0.281 nan 8.210 nan 0.000 0.552 433 D N 6.825 127.299 120.400 0.123 0.000 2.453 433 D HA 0.552 5.192 4.640 -0.001 0.000 0.223 433 D C -0.550 175.792 176.300 0.069 0.000 1.183 433 D CA 0.157 54.211 54.000 0.090 0.000 0.933 433 D CB 0.262 41.101 40.800 0.065 0.000 1.038 433 D HN 0.642 nan 8.370 nan 0.000 0.513 434 A N 3.027 125.891 122.820 0.074 0.000 2.586 434 A HA 0.496 4.816 4.320 -0.001 0.000 0.291 434 A C -0.841 176.773 177.584 0.050 0.000 1.062 434 A CA -0.889 51.177 52.037 0.049 0.000 0.666 434 A CB 1.062 20.082 19.000 0.035 0.000 1.281 434 A HN 0.240 nan 8.150 nan 0.000 0.421 435 E N 0.886 121.108 120.200 0.036 0.000 2.319 435 E HA 0.304 4.654 4.350 -0.001 0.000 0.268 435 E C -0.233 176.382 176.600 0.025 0.000 1.050 435 E CA -0.239 56.181 56.400 0.034 0.000 0.878 435 E CB 0.455 30.174 29.700 0.031 0.000 1.066 435 E HN 0.680 nan 8.360 nan 0.000 0.406 436 N N 0.734 119.447 118.700 0.022 0.000 2.725 436 N HA -0.170 4.569 4.740 -0.001 0.000 0.251 436 N C -0.752 174.745 175.510 -0.021 0.000 1.031 436 N CA -0.056 53.000 53.050 0.010 0.000 0.720 436 N CB -0.587 37.914 38.487 0.024 0.000 0.930 436 N HN 0.259 nan 8.380 nan 0.000 0.543 437 I N 1.058 121.595 120.570 -0.054 0.000 2.377 437 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 437 I C 0.512 176.440 176.117 -0.316 0.000 0.987 437 I CA -0.086 61.108 61.300 -0.177 0.000 1.185 437 I CB 1.460 39.364 38.000 -0.160 0.000 1.341 437 I HN 0.107 nan 8.210 nan 0.000 0.455 438 M N 5.417 124.779 119.600 -0.397 0.000 2.662 438 M HA 0.491 4.971 4.480 -0.001 0.000 0.310 438 M C -1.521 174.445 176.300 -0.557 0.000 1.204 438 M CA -0.732 54.372 55.300 -0.327 0.000 0.891 438 M CB 2.619 35.219 32.600 -0.000 0.000 1.732 438 M HN 0.229 nan 8.290 nan 0.000 0.467 439 Y N -0.307 120.059 120.300 0.111 0.000 2.393 439 Y HA 0.447 4.997 4.550 -0.001 0.000 0.341 439 Y C 0.224 176.194 175.900 0.116 0.000 0.988 439 Y CA -0.777 57.370 58.100 0.078 0.000 1.078 439 Y CB 1.786 40.239 38.460 -0.012 0.000 1.203 439 Y HN 0.552 nan 8.280 nan 0.000 0.453 440 S N 1.631 117.461 115.700 0.217 0.000 2.585 440 S HA 0.449 4.918 4.470 -0.001 0.000 0.273 440 S C -0.654 174.039 174.600 0.156 0.000 1.339 440 S CA -0.622 57.683 58.200 0.175 0.000 1.028 440 S CB 1.299 64.514 63.200 0.024 0.000 0.906 440 S HN 0.480 nan 8.310 nan 0.000 0.528 441 V N 3.208 123.268 119.914 0.243 0.000 2.760 441 V HA 0.487 4.606 4.120 -0.001 0.000 0.309 441 V C -1.473 174.868 176.094 0.412 0.000 1.077 441 V CA -0.534 61.925 62.300 0.266 0.000 0.910 441 V CB 1.710 33.741 31.823 0.346 0.000 1.008 441 V HN 1.024 nan 8.190 nan 0.000 0.424 442 H N 6.357 125.547 119.070 0.200 0.000 2.600 442 H HA 0.704 5.260 4.556 -0.001 0.000 0.357 442 H C -1.202 174.186 175.328 0.099 0.000 1.106 442 H CA -0.483 55.632 56.048 0.111 0.000 1.193 442 H CB 2.036 31.875 29.762 0.128 0.000 1.594 442 H HN 0.697 nan 8.280 nan 0.000 0.526 443 F N 0.447 120.370 119.950 -0.045 0.000 2.631 443 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 443 F C -2.165 173.531 175.800 -0.173 0.000 1.097 443 F CA -1.127 56.792 58.000 -0.134 0.000 0.952 443 F CB 1.282 39.783 39.000 -0.831 0.000 1.307 443 F HN 0.331 nan 8.300 nan 0.000 0.450 444 Y N 0.641 121.085 120.300 0.240 0.000 2.361 444 Y HA 0.334 4.883 4.550 -0.001 0.000 0.337 444 Y C 1.221 177.113 175.900 -0.012 0.000 0.965 444 Y CA -0.425 57.677 58.100 0.004 0.000 1.091 444 Y CB 2.624 41.016 38.460 -0.114 0.000 1.182 444 Y HN 0.882 nan 8.280 nan 0.000 0.450 445 T N -2.305 112.326 114.554 0.128 0.000 3.051 445 T HA -0.071 4.279 4.350 -0.001 0.000 0.269 445 T C 1.774 176.361 174.700 -0.188 0.000 1.127 445 T CA 1.130 63.292 62.100 0.103 0.000 1.107 445 T CB -0.159 68.858 68.868 0.249 0.000 0.898 445 T HN 0.859 nan 8.240 nan 0.000 0.517 446 G N 0.146 108.638 108.800 -0.512 0.000 2.813 446 G HA2 0.193 4.153 3.960 -0.001 0.000 0.209 446 G HA3 0.193 4.153 3.960 -0.001 0.000 0.209 446 G C 1.305 175.775 174.900 -0.715 0.000 1.150 446 G CA 0.418 44.689 45.100 -1.382 0.000 0.785 446 G HN 0.586 nan 8.290 nan 0.000 0.535 447 S N -1.222 114.202 115.700 -0.460 0.000 2.691 447 S HA 0.175 4.645 4.470 -0.001 0.000 0.258 447 S C -0.039 174.320 174.600 -0.402 0.000 1.078 447 S CA -0.375 57.533 58.200 -0.487 0.000 1.000 447 S CB 0.347 63.133 63.200 -0.689 0.000 0.942 447 S HN 0.498 nan 8.310 nan 0.000 0.521 448 H N 1.540 120.660 119.070 0.082 0.000 2.673 448 H HA 0.537 5.093 4.556 -0.001 0.000 0.293 448 H C 0.505 176.019 175.328 0.310 0.000 1.065 448 H CA -0.492 55.674 56.048 0.197 0.000 1.236 448 H CB 0.851 30.762 29.762 0.248 0.000 1.389 448 H HN 0.295 nan 8.280 nan 0.000 0.481 449 G N 2.043 110.990 108.800 0.244 0.000 2.406 449 G HA2 0.391 4.351 3.960 -0.001 0.000 0.251 449 G HA3 0.391 4.351 3.960 -0.001 0.000 0.251 449 G C 0.240 175.143 174.900 0.005 0.000 1.271 449 G CA -0.365 44.810 45.100 0.125 0.000 0.859 449 G HN 0.732 nan 8.290 nan 0.000 0.540 450 A N 1.641 124.363 122.820 -0.163 0.000 2.406 450 A HA 0.621 4.941 4.320 -0.001 0.000 0.243 450 A C 0.850 178.212 177.584 -0.370 0.000 1.082 450 A CA 0.513 52.240 52.037 -0.517 0.000 0.786 450 A CB 0.289 18.982 19.000 -0.512 0.000 1.029 450 A HN 1.962 nan 8.150 nan 0.000 0.495 451 S N -0.890 114.516 115.700 -0.490 0.000 2.536 451 S HA 0.536 5.005 4.470 -0.001 0.000 0.271 451 S C -0.320 174.062 174.600 -0.365 0.000 1.134 451 S CA 0.019 58.000 58.200 -0.366 0.000 0.897 451 S CB 1.181 64.147 63.200 -0.391 0.000 1.094 451 S HN 1.290 nan 8.310 nan 0.000 0.473 452 H N 1.286 120.187 119.070 -0.281 0.000 3.058 452 H HA 0.541 5.097 4.556 -0.001 0.000 0.258 452 H C -0.152 175.068 175.328 -0.180 0.000 1.015 452 H CA -0.334 55.580 56.048 -0.223 0.000 1.210 452 H CB 0.041 29.710 29.762 -0.154 0.000 1.481 452 H HN 0.555 nan 8.280 nan 0.000 0.492 453 I N 2.558 122.645 120.570 -0.804 0.000 2.312 453 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 453 I C 0.856 176.723 176.117 -0.417 0.000 1.031 453 I CA -0.588 60.367 61.300 -0.574 0.000 1.293 453 I CB 1.393 39.088 38.000 -0.508 0.000 1.403 453 I HN 0.407 nan 8.210 nan 0.000 0.484 454 G N 5.154 113.780 108.800 -0.290 0.000 2.537 454 G HA2 0.293 4.253 3.960 -0.001 0.000 0.273 454 G HA3 0.293 4.253 3.960 -0.001 0.000 0.273 454 G C -0.716 174.037 174.900 -0.245 0.000 1.189 454 G CA -0.388 44.545 45.100 -0.278 0.000 0.881 454 G HN 0.460 nan 8.290 nan 0.000 0.535 455 Y N 0.656 120.966 120.300 0.017 0.000 2.712 455 Y HA 0.140 4.689 4.550 -0.001 0.000 0.333 455 Y C -1.249 174.675 175.900 0.040 0.000 1.225 455 Y CA -0.809 57.312 58.100 0.035 0.000 1.499 455 Y CB 0.048 38.565 38.460 0.095 0.000 1.288 455 Y HN 0.305 nan 8.280 nan 0.000 0.575 456 P HA -0.092 nan 4.420 nan 0.000 0.266 456 P C -0.265 177.110 177.300 0.125 0.000 1.193 456 P CA -0.038 63.127 63.100 0.107 0.000 0.770 456 P CB 0.547 32.294 31.700 0.078 0.000 0.836 457 E N 1.443 121.692 120.200 0.081 0.000 2.414 457 E HA 0.141 4.491 4.350 -0.001 0.000 0.263 457 E C 1.343 177.985 176.600 0.070 0.000 1.000 457 E CA 1.426 57.869 56.400 0.071 0.000 0.914 457 E CB 0.144 29.863 29.700 0.033 0.000 0.948 457 E HN 0.771 nan 8.360 nan 0.000 0.444 458 G N 3.386 112.236 108.800 0.083 0.000 2.175 458 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 458 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 458 G C 0.466 175.399 174.900 0.054 0.000 0.982 458 G CA 0.353 45.490 45.100 0.062 0.000 0.641 458 G HN 0.551 nan 8.290 nan 0.000 0.527 459 T N 4.462 119.059 114.554 0.071 0.000 2.829 459 T HA 0.424 4.773 4.350 -0.001 0.000 0.293 459 T C -1.368 173.281 174.700 -0.085 0.000 0.970 459 T CA 0.241 62.338 62.100 -0.004 0.000 1.168 459 T CB 1.339 70.204 68.868 -0.005 0.000 0.911 459 T HN 0.360 nan 8.240 nan 0.000 0.535 460 P HA 0.110 nan 4.420 nan 0.000 0.272 460 P C 0.955 178.120 177.300 -0.225 0.000 1.223 460 P CA -0.355 62.671 63.100 -0.123 0.000 0.784 460 P CB 0.727 32.381 31.700 -0.076 0.000 0.923 461 S N 1.037 116.601 115.700 -0.226 0.000 2.400 461 S HA -0.197 4.273 4.470 -0.001 0.000 0.232 461 S C 1.877 176.339 174.600 -0.231 0.000 1.025 461 S CA 1.618 59.647 58.200 -0.285 0.000 0.993 461 S CB -1.634 61.441 63.200 -0.207 0.000 0.808 461 S HN 0.622 nan 8.310 nan 0.000 0.478 462 S N 1.986 117.594 115.700 -0.152 0.000 2.419 462 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 462 S C 1.515 176.044 174.600 -0.117 0.000 1.019 462 S CA 1.187 59.322 58.200 -0.109 0.000 0.982 462 S CB -0.585 62.572 63.200 -0.071 0.000 0.789 462 S HN 0.741 nan 8.310 nan 0.000 0.490 463 E N 0.622 120.721 120.200 -0.169 0.000 2.474 463 E HA 0.122 4.472 4.350 -0.001 0.000 0.194 463 E C 0.208 176.679 176.600 -0.215 0.000 1.041 463 E CA -0.079 56.233 56.400 -0.147 0.000 0.874 463 E CB 0.181 29.804 29.700 -0.128 0.000 0.914 463 E HN 0.479 nan 8.360 nan 0.000 0.498 464 R N 1.207 121.484 120.500 -0.371 0.000 2.408 464 R HA 0.128 4.467 4.340 -0.001 0.000 0.308 464 R C 0.497 176.740 176.300 -0.095 0.000 1.210 464 R CA -0.015 55.794 56.100 -0.484 0.000 1.115 464 R CB 0.554 30.364 30.300 -0.817 0.000 1.127 464 R HN 0.047 nan 8.270 nan 0.000 0.523 465 S N 0.058 115.806 115.700 0.081 0.000 2.578 465 S HA -0.001 4.469 4.470 -0.001 0.000 0.228 465 S C 0.632 175.317 174.600 0.141 0.000 1.022 465 S CA -0.478 57.779 58.200 0.095 0.000 0.967 465 S CB 0.268 63.513 63.200 0.075 0.000 0.914 465 S HN 0.472 nan 8.310 nan 0.000 0.515 466 N N 1.941 120.758 118.700 0.195 0.000 2.422 466 N HA 0.189 4.929 4.740 -0.001 0.000 0.264 466 N C 1.029 176.606 175.510 0.112 0.000 1.063 466 N CA -0.027 53.089 53.050 0.110 0.000 0.959 466 N CB 1.615 40.098 38.487 -0.008 0.000 1.087 466 N HN -0.012 nan 8.380 nan 0.000 0.483 467 V N 5.287 125.282 119.914 0.135 0.000 2.343 467 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 467 V C 2.491 178.695 176.094 0.182 0.000 1.051 467 V CA 1.676 64.083 62.300 0.179 0.000 1.036 467 V CB -0.566 31.369 31.823 0.187 0.000 0.654 467 V HN 0.756 nan 8.190 nan 0.000 0.451 468 M N 0.072 119.668 119.600 -0.008 0.000 2.117 468 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 468 M C 2.133 178.205 176.300 -0.380 0.000 1.065 468 M CA 2.172 57.161 55.300 -0.518 0.000 1.114 468 M CB -0.265 31.631 32.600 -1.173 0.000 1.361 468 M HN 0.353 nan 8.290 nan 0.000 0.408 469 A N 0.286 122.925 122.820 -0.303 0.000 1.969 469 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 469 A C 1.648 179.257 177.584 0.042 0.000 1.169 469 A CA 1.955 53.798 52.037 -0.324 0.000 0.635 469 A CB -1.118 17.424 19.000 -0.762 0.000 0.810 469 A HN 0.740 nan 8.150 nan 0.000 0.445 470 N N -0.220 118.601 118.700 0.201 0.000 2.244 470 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 470 N C 1.535 177.186 175.510 0.236 0.000 1.016 470 N CA 1.159 54.368 53.050 0.265 0.000 0.866 470 N CB -0.161 38.422 38.487 0.160 0.000 0.980 470 N HN 0.291 nan 8.380 nan 0.000 0.430 471 V N 1.583 121.622 119.914 0.209 0.000 2.307 471 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 471 V C 2.184 178.425 176.094 0.244 0.000 1.045 471 V CA 1.576 64.028 62.300 0.253 0.000 1.024 471 V CB -0.464 31.581 31.823 0.369 0.000 0.651 471 V HN 0.269 nan 8.190 nan 0.000 0.449 472 R N -1.155 119.480 120.500 0.224 0.000 2.105 472 R HA -0.218 4.121 4.340 -0.001 0.000 0.239 472 R C 2.306 178.711 176.300 0.175 0.000 1.135 472 R CA 2.137 58.351 56.100 0.190 0.000 0.967 472 R CB -0.572 29.788 30.300 0.100 0.000 0.861 472 R HN 0.647 nan 8.270 nan 0.000 0.442 473 Y N 1.216 121.584 120.300 0.114 0.000 2.145 473 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 473 Y C 2.410 178.348 175.900 0.063 0.000 1.145 473 Y CA 1.520 59.691 58.100 0.117 0.000 1.148 473 Y CB -0.312 38.256 38.460 0.181 0.000 0.981 473 Y HN 0.059 nan 8.280 nan 0.000 0.507 474 A N 0.526 123.507 122.820 0.269 0.000 1.883 474 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 474 A C 2.274 179.892 177.584 0.057 0.000 1.186 474 A CA 2.084 54.207 52.037 0.144 0.000 0.624 474 A CB -1.230 17.857 19.000 0.145 0.000 0.822 474 A HN 0.579 nan 8.150 nan 0.000 0.444 475 L N -0.636 120.635 121.223 0.079 0.000 2.056 475 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 475 L C 1.866 178.739 176.870 0.004 0.000 1.078 475 L CA 1.445 56.318 54.840 0.056 0.000 0.749 475 L CB -0.693 41.415 42.059 0.082 0.000 0.901 475 L HN 0.304 nan 8.230 nan 0.000 0.433 476 D N -0.259 120.122 120.400 -0.032 0.000 2.310 476 D HA -0.102 4.538 4.640 -0.001 0.000 0.212 476 D C 1.090 177.300 176.300 -0.150 0.000 0.965 476 D CA 0.879 54.830 54.000 -0.083 0.000 0.879 476 D CB -0.139 40.601 40.800 -0.100 0.000 0.921 476 D HN 0.316 nan 8.370 nan 0.000 0.510 477 N N -0.226 118.351 118.700 -0.204 0.000 2.380 477 N HA 0.194 4.933 4.740 -0.001 0.000 0.255 477 N C 0.790 176.244 175.510 -0.093 0.000 1.158 477 N CA 0.200 53.120 53.050 -0.216 0.000 0.878 477 N CB 1.445 39.675 38.487 -0.428 0.000 1.138 477 N HN 0.114 nan 8.380 nan 0.000 0.509 478 G N 0.279 109.053 108.800 -0.043 0.000 2.157 478 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.248 478 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.248 478 G C 0.171 175.099 174.900 0.046 0.000 0.979 478 G CA 0.611 45.712 45.100 0.002 0.000 0.650 478 G HN 0.328 nan 8.290 nan 0.000 0.529 479 V N -2.589 117.366 119.914 0.068 0.000 3.019 479 V HA 0.992 5.112 4.120 -0.001 0.000 0.317 479 V C 0.399 176.592 176.094 0.165 0.000 1.094 479 V CA -0.605 61.791 62.300 0.160 0.000 1.000 479 V CB 1.779 33.740 31.823 0.231 0.000 1.060 479 V HN 1.723 nan 8.190 nan 0.000 0.443 480 A N 1.972 124.908 122.820 0.192 0.000 2.304 480 A HA 0.866 5.185 4.320 -0.001 0.000 0.301 480 A C -0.078 177.625 177.584 0.197 0.000 1.132 480 A CA -0.077 52.048 52.037 0.147 0.000 0.819 480 A CB 1.086 20.146 19.000 0.100 0.000 1.094 480 A HN 2.181 nan 8.150 nan 0.000 0.492 481 V N -0.907 119.114 119.914 0.180 0.000 2.864 481 V HA 0.888 5.007 4.120 -0.001 0.000 0.314 481 V C -0.966 175.283 176.094 0.258 0.000 1.073 481 V CA -0.855 61.584 62.300 0.231 0.000 0.956 481 V CB 1.571 33.526 31.823 0.220 0.000 1.023 481 V HN 0.843 nan 8.190 nan 0.000 0.435 482 F N 2.701 122.740 119.950 0.149 0.000 2.562 482 F HA 0.809 5.336 4.527 -0.000 0.000 0.319 482 F C 0.319 176.263 175.800 0.240 0.000 1.154 482 F CA -0.766 57.332 58.000 0.162 0.000 0.931 482 F CB 1.844 40.910 39.000 0.110 0.000 1.198 482 F HN 0.918 nan 8.300 nan 0.000 0.444 483 A N 3.811 126.937 122.820 0.510 0.000 2.922 483 A HA 0.325 4.644 4.320 -0.001 0.000 0.298 483 A C 1.065 179.051 177.584 0.669 0.000 1.588 483 A CA 0.320 52.694 52.037 0.561 0.000 1.288 483 A CB -1.021 18.296 19.000 0.529 0.000 1.130 483 A HN 0.878 nan 8.150 nan 0.000 0.557 484 T N -1.319 113.648 114.554 0.688 0.000 3.113 484 T HA 0.063 4.412 4.350 -0.001 0.000 0.263 484 T C 0.402 175.294 174.700 0.320 0.000 1.143 484 T CA 1.090 63.519 62.100 0.548 0.000 1.090 484 T CB -0.104 69.001 68.868 0.395 0.000 0.922 484 T HN 0.684 nan 8.240 nan 0.000 0.521 485 E N 0.176 120.435 120.200 0.098 0.000 2.481 485 E HA 0.401 4.751 4.350 -0.001 0.000 0.301 485 E C -1.855 174.510 176.600 -0.392 0.000 0.948 485 E CA -1.069 55.173 56.400 -0.264 0.000 0.804 485 E CB 1.438 30.683 29.700 -0.758 0.000 1.265 485 E HN 0.493 nan 8.360 nan 0.000 0.406 486 W N 3.144 124.052 121.300 -0.653 0.000 3.118 486 W HA 0.822 5.482 4.660 -0.000 0.000 0.328 486 W C -1.367 174.554 176.519 -0.996 0.000 1.239 486 W CA -0.747 55.854 57.345 -1.240 0.000 1.176 486 W CB 1.070 29.430 29.460 -1.833 0.000 1.433 486 W HN 0.638 nan 8.180 nan 0.000 0.562 487 G N -0.050 107.970 108.800 -1.299 0.000 2.672 487 G HA2 0.465 4.425 3.960 -0.001 0.000 0.292 487 G HA3 0.465 4.425 3.960 -0.001 0.000 0.292 487 G C 0.059 174.799 174.900 -0.266 0.000 1.375 487 G CA -0.193 44.415 45.100 -0.820 0.000 0.890 487 G HN 0.697 nan 8.290 nan 0.000 0.476 488 T N -2.317 112.165 114.554 -0.120 0.000 3.129 488 T HA 0.254 4.603 4.350 -0.001 0.000 0.251 488 T C 1.248 176.043 174.700 0.157 0.000 1.117 488 T CA 0.732 62.887 62.100 0.091 0.000 1.034 488 T CB -0.277 68.616 68.868 0.043 0.000 0.968 488 T HN 0.716 nan 8.240 nan 0.000 0.526 489 S N 0.376 116.196 115.700 0.199 0.000 2.713 489 S HA 0.530 5.000 4.470 -0.001 0.000 0.296 489 S C -0.161 174.524 174.600 0.141 0.000 1.114 489 S CA -1.124 57.218 58.200 0.238 0.000 0.997 489 S CB 0.701 63.995 63.200 0.157 0.000 1.249 489 S HN 0.408 nan 8.310 nan 0.000 0.534 490 Q N -0.475 119.336 119.800 0.019 0.000 2.317 490 Q HA 0.516 4.855 4.340 -0.001 0.000 0.229 490 Q C 1.516 177.341 176.000 -0.292 0.000 0.984 490 Q CA -0.131 55.570 55.803 -0.171 0.000 0.911 490 Q CB 0.524 29.162 28.738 -0.167 0.000 1.217 490 Q HN 0.829 nan 8.270 nan 0.000 0.501 491 A N 1.945 124.479 122.820 -0.477 0.000 2.054 491 A HA -0.309 4.011 4.320 -0.001 0.000 0.223 491 A C 1.446 178.425 177.584 -1.007 0.000 1.169 491 A CA 2.212 53.705 52.037 -0.908 0.000 0.655 491 A CB -0.725 17.935 19.000 -0.567 0.000 0.812 491 A HN 0.858 nan 8.150 nan 0.000 0.462 492 N N -0.951 117.416 118.700 -0.554 0.000 2.244 492 N HA 0.050 4.790 4.740 -0.001 0.000 0.183 492 N C 1.311 176.665 175.510 -0.260 0.000 1.016 492 N CA 1.490 54.334 53.050 -0.343 0.000 0.866 492 N CB -0.553 37.820 38.487 -0.190 0.000 0.980 492 N HN 1.016 nan 8.380 nan 0.000 0.430 493 G N -0.286 108.379 108.800 -0.224 0.000 2.159 493 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.170 493 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.170 493 G C -0.756 174.176 174.900 0.053 0.000 1.007 493 G CA 0.069 45.182 45.100 0.022 0.000 0.672 493 G HN 0.442 nan 8.290 nan 0.000 0.507 494 D N -0.627 119.774 120.400 0.002 0.000 2.596 494 D HA 0.679 5.319 4.640 -0.001 0.000 0.262 494 D C 0.309 176.628 176.300 0.032 0.000 1.210 494 D CA 1.101 55.109 54.000 0.013 0.000 0.873 494 D CB 1.752 42.550 40.800 -0.005 0.000 1.408 494 D HN 1.424 nan 8.370 nan 0.000 0.441 495 G N -0.433 108.388 108.800 0.035 0.000 2.712 495 G HA2 0.461 4.420 3.960 -0.001 0.000 0.686 495 G HA3 0.461 4.420 3.960 -0.001 0.000 0.686 495 G C 0.411 175.351 174.900 0.067 0.000 1.181 495 G CA 0.039 45.191 45.100 0.086 0.000 0.762 495 G HN 1.330 nan 8.290 nan 0.000 0.641 496 G N 1.978 110.644 108.800 -0.224 0.000 2.509 496 G HA2 0.139 4.098 3.960 -0.001 0.000 0.256 496 G HA3 0.139 4.098 3.960 -0.001 0.000 0.256 496 G C -1.480 173.137 174.900 -0.471 0.000 1.152 496 G CA 0.865 45.544 45.100 -0.701 0.000 0.951 496 G HN 1.695 nan 8.290 nan 0.000 0.559 497 P HA 0.462 nan 4.420 nan 0.000 0.272 497 P C -0.947 175.797 177.300 -0.925 0.000 1.240 497 P CA -0.006 62.664 63.100 -0.717 0.000 0.791 497 P CB 0.106 31.188 31.700 -1.031 0.000 0.978 498 Y N 0.296 120.293 120.300 -0.504 0.000 2.944 498 Y HA 0.320 4.869 4.550 -0.001 0.000 0.335 498 Y C 1.034 176.808 175.900 -0.209 0.000 1.075 498 Y CA -0.083 57.850 58.100 -0.278 0.000 1.240 498 Y CB -0.314 38.087 38.460 -0.098 0.000 1.167 498 Y HN 0.325 nan 8.280 nan 0.000 0.555 499 F N 0.708 120.580 119.950 -0.130 0.000 2.187 499 F HA -0.185 4.341 4.527 -0.001 0.000 0.295 499 F C 2.194 177.934 175.800 -0.100 0.000 1.091 499 F CA 0.644 58.454 58.000 -0.316 0.000 1.308 499 F CB 0.187 38.946 39.000 -0.402 0.000 1.030 499 F HN 0.493 nan 8.300 nan 0.000 0.487 500 D N 0.669 121.183 120.400 0.190 0.000 2.182 500 D HA -0.202 4.438 4.640 -0.001 0.000 0.201 500 D C 1.337 177.725 176.300 0.146 0.000 0.986 500 D CA 1.376 55.469 54.000 0.155 0.000 0.847 500 D CB -0.458 40.415 40.800 0.121 0.000 0.942 500 D HN 0.314 nan 8.370 nan 0.000 0.467 501 E N 1.317 121.621 120.200 0.173 0.000 2.072 501 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 501 E C 2.303 179.054 176.600 0.252 0.000 0.982 501 E CA 1.279 57.798 56.400 0.199 0.000 0.803 501 E CB -0.467 29.374 29.700 0.235 0.000 0.755 501 E HN 0.415 nan 8.360 nan 0.000 0.453 502 A N 1.358 124.325 122.820 0.245 0.000 1.940 502 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 502 A C 1.574 179.278 177.584 0.200 0.000 1.176 502 A CA 1.868 54.052 52.037 0.245 0.000 0.631 502 A CB -0.524 18.642 19.000 0.277 0.000 0.814 502 A HN 0.114 nan 8.150 nan 0.000 0.446 503 D N -0.241 120.288 120.400 0.215 0.000 2.117 503 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 503 D C 2.100 178.449 176.300 0.081 0.000 0.987 503 D CA 1.479 55.573 54.000 0.157 0.000 0.829 503 D CB -0.450 40.440 40.800 0.150 0.000 0.961 503 D HN 0.241 nan 8.370 nan 0.000 0.460 504 V N -0.191 119.764 119.914 0.067 0.000 2.295 504 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 504 V C 2.183 178.246 176.094 -0.052 0.000 1.049 504 V CA 1.345 63.636 62.300 -0.014 0.000 1.024 504 V CB -0.633 31.152 31.823 -0.064 0.000 0.648 504 V HN 0.252 nan 8.190 nan 0.000 0.447 505 W N -0.149 121.047 121.300 -0.173 0.000 2.358 505 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 505 W C 2.344 178.684 176.519 -0.299 0.000 1.208 505 W CA 1.155 58.304 57.345 -0.327 0.000 1.274 505 W CB -0.202 28.941 29.460 -0.528 0.000 1.138 505 W HN 0.142 nan 8.180 nan 0.000 0.515 506 L N 0.054 121.228 121.223 -0.083 0.000 2.156 506 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 506 L C 2.035 178.875 176.870 -0.050 0.000 1.095 506 L CA 0.829 55.529 54.840 -0.233 0.000 0.770 506 L CB -0.846 40.999 42.059 -0.357 0.000 0.914 506 L HN 0.007 nan 8.230 nan 0.000 0.439 507 N N 0.110 118.816 118.700 0.011 0.000 2.166 507 N HA -0.213 4.527 4.740 -0.001 0.000 0.186 507 N C 1.669 177.228 175.510 0.081 0.000 1.019 507 N CA 1.213 54.290 53.050 0.046 0.000 0.856 507 N CB -0.361 38.153 38.487 0.045 0.000 0.993 507 N HN 0.235 nan 8.380 nan 0.000 0.426 508 F N 1.928 121.820 119.950 -0.097 0.000 2.075 508 F HA -0.049 4.477 4.527 -0.001 0.000 0.297 508 F C 2.064 177.805 175.800 -0.099 0.000 1.113 508 F CA 1.099 59.003 58.000 -0.159 0.000 1.218 508 F CB -0.473 38.282 39.000 -0.408 0.000 0.984 508 F HN -0.085 nan 8.300 nan 0.000 0.472 509 L N 0.357 121.458 121.223 -0.203 0.000 2.012 509 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 509 L C 2.184 179.025 176.870 -0.048 0.000 1.073 509 L CA 2.235 56.963 54.840 -0.187 0.000 0.748 509 L CB -1.170 40.892 42.059 0.005 0.000 0.891 509 L HN 0.306 nan 8.230 nan 0.000 0.431 510 N N -0.119 118.610 118.700 0.049 0.000 2.084 510 N HA -0.235 4.505 4.740 -0.001 0.000 0.190 510 N C 1.877 177.408 175.510 0.035 0.000 1.030 510 N CA 0.972 54.075 53.050 0.089 0.000 0.849 510 N CB -0.080 38.477 38.487 0.116 0.000 1.012 510 N HN 0.265 nan 8.380 nan 0.000 0.423 511 K N 0.870 121.296 120.400 0.043 0.000 2.152 511 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 511 K C 0.455 176.993 176.600 -0.103 0.000 1.048 511 K CA 1.380 57.661 56.287 -0.010 0.000 0.933 511 K CB 0.032 32.543 32.500 0.019 0.000 0.721 511 K HN 0.365 nan 8.250 nan 0.000 0.447 512 H N -0.145 118.783 119.070 -0.236 0.000 2.505 512 H HA 0.170 4.726 4.556 -0.001 0.000 0.289 512 H C -0.326 174.898 175.328 -0.173 0.000 1.052 512 H CA -0.080 55.821 56.048 -0.245 0.000 1.156 512 H CB -0.144 29.352 29.762 -0.443 0.000 1.507 512 H HN 0.270 nan 8.280 nan 0.000 0.548 513 N N 1.209 119.893 118.700 -0.027 0.000 2.714 513 N HA -0.199 4.540 4.740 -0.001 0.000 0.252 513 N C -0.966 174.507 175.510 -0.061 0.000 1.014 513 N CA 0.077 53.102 53.050 -0.042 0.000 0.735 513 N CB -0.896 37.562 38.487 -0.048 0.000 0.924 513 N HN 0.392 nan 8.380 nan 0.000 0.540 514 I N 1.457 121.997 120.570 -0.051 0.000 2.339 514 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 514 I C 0.720 176.794 176.117 -0.073 0.000 0.994 514 I CA -0.528 60.731 61.300 -0.067 0.000 1.191 514 I CB 1.673 39.657 38.000 -0.028 0.000 1.343 514 I HN 0.043 nan 8.210 nan 0.000 0.458 515 S N 6.615 122.086 115.700 -0.382 0.000 2.579 515 S HA 0.349 4.819 4.470 -0.001 0.000 0.275 515 S C -0.830 173.580 174.600 -0.316 0.000 1.345 515 S CA -0.341 57.490 58.200 -0.614 0.000 1.031 515 S CB 0.446 62.846 63.200 -1.334 0.000 0.892 515 S HN 0.659 nan 8.310 nan 0.000 0.529 516 W N -0.688 120.528 121.300 -0.140 0.000 3.256 516 W HA 0.720 5.380 4.660 -0.001 0.000 0.324 516 W C -1.512 175.197 176.519 0.316 0.000 1.196 516 W CA -1.384 56.062 57.345 0.168 0.000 1.206 516 W CB 1.148 30.716 29.460 0.180 0.000 1.385 516 W HN 0.685 nan 8.180 nan 0.000 0.522 517 A N 3.427 126.678 122.820 0.719 0.000 2.319 517 A HA 0.347 4.666 4.320 -0.001 0.000 0.310 517 A C -0.764 177.038 177.584 0.363 0.000 1.152 517 A CA -0.797 51.533 52.037 0.488 0.000 0.783 517 A CB 1.061 20.274 19.000 0.354 0.000 1.184 517 A HN 0.632 nan 8.150 nan 0.000 0.474 518 N N 3.103 121.919 118.700 0.193 0.000 2.499 518 N HA 0.102 4.842 4.740 -0.001 0.000 0.281 518 N C -0.898 174.478 175.510 -0.223 0.000 1.098 518 N CA -0.237 52.576 53.050 -0.395 0.000 0.979 518 N CB 0.806 39.065 38.487 -0.379 0.000 1.121 518 N HN 0.786 nan 8.380 nan 0.000 0.466 519 W N 4.314 125.317 121.300 -0.495 0.000 2.331 519 W HA 0.271 4.930 4.660 -0.001 0.000 0.306 519 W C -0.831 175.543 176.519 -0.242 0.000 1.162 519 W CA -0.275 56.907 57.345 -0.273 0.000 1.232 519 W CB 0.683 30.021 29.460 -0.204 0.000 1.235 519 W HN 0.614 nan 8.180 nan 0.000 0.479 520 S N 4.243 119.666 115.700 -0.462 0.000 2.615 520 S HA 0.442 4.911 4.470 -0.001 0.000 0.269 520 S C -0.972 173.340 174.600 -0.480 0.000 1.161 520 S CA -0.989 56.797 58.200 -0.690 0.000 0.817 520 S CB 1.338 63.603 63.200 -1.558 0.000 1.131 520 S HN 0.390 nan 8.310 nan 0.000 0.467 521 L N 1.885 122.881 121.223 -0.378 0.000 2.376 521 L HA 0.383 4.723 4.340 -0.001 0.000 0.250 521 L C 0.471 177.297 176.870 -0.073 0.000 1.335 521 L CA 0.181 54.922 54.840 -0.165 0.000 1.214 521 L CB -0.625 41.407 42.059 -0.045 0.000 1.395 521 L HN 0.836 nan 8.230 nan 0.000 0.424 522 T N -0.470 113.976 114.554 -0.179 0.000 2.896 522 T HA 0.333 4.683 4.350 -0.001 0.000 0.297 522 T C 0.378 174.992 174.700 -0.143 0.000 1.108 522 T CA -0.717 61.152 62.100 -0.384 0.000 1.004 522 T CB 1.351 69.645 68.868 -0.956 0.000 1.159 522 T HN 0.516 nan 8.240 nan 0.000 0.499 523 N N 1.561 120.138 118.700 -0.205 0.000 2.214 523 N HA 0.144 4.883 4.740 -0.001 0.000 0.214 523 N C 0.083 175.534 175.510 -0.097 0.000 1.132 523 N CA -0.463 52.566 53.050 -0.036 0.000 0.856 523 N CB 0.011 38.522 38.487 0.039 0.000 1.020 523 N HN 0.536 nan 8.380 nan 0.000 0.509 524 K N 0.872 121.091 120.400 -0.302 0.000 2.355 524 K HA 0.017 4.337 4.320 -0.001 0.000 0.270 524 K C -0.180 176.369 176.600 -0.086 0.000 1.003 524 K CA -0.395 55.787 56.287 -0.176 0.000 0.957 524 K CB 0.353 32.653 32.500 -0.335 0.000 0.939 524 K HN -0.055 nan 8.250 nan 0.000 0.482 525 N N 4.167 122.855 118.700 -0.019 0.000 2.671 525 N HA -0.033 4.706 4.740 -0.001 0.000 0.274 525 N C -1.511 173.988 175.510 -0.019 0.000 1.188 525 N CA 0.084 53.128 53.050 -0.011 0.000 1.065 525 N CB -0.229 38.264 38.487 0.010 0.000 1.415 525 N HN 0.632 nan 8.380 nan 0.000 0.511 526 E N 1.023 121.207 120.200 -0.027 0.000 2.366 526 E HA 0.234 4.584 4.350 -0.001 0.000 0.278 526 E C 0.350 176.944 176.600 -0.010 0.000 0.923 526 E CA -0.704 55.693 56.400 -0.006 0.000 0.761 526 E CB 0.633 30.348 29.700 0.026 0.000 1.231 526 E HN 0.034 nan 8.360 nan 0.000 0.443 527 I N 1.422 121.990 120.570 -0.004 0.000 2.286 527 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 527 I C 2.312 178.424 176.117 -0.008 0.000 1.115 527 I CA 1.960 63.249 61.300 -0.018 0.000 1.392 527 I CB -0.220 37.761 38.000 -0.031 0.000 1.065 527 I HN 0.675 nan 8.210 nan 0.000 0.418 528 S N 0.583 116.306 115.700 0.039 0.000 2.447 528 S HA -0.019 4.450 4.470 -0.001 0.000 0.233 528 S C 1.414 175.986 174.600 -0.047 0.000 1.006 528 S CA 0.328 58.556 58.200 0.047 0.000 0.957 528 S CB -1.146 62.191 63.200 0.227 0.000 0.773 528 S HN 0.390 nan 8.310 nan 0.000 0.507 529 G N 0.408 109.164 108.800 -0.073 0.000 2.380 529 G HA2 0.478 4.437 3.960 -0.001 0.000 0.242 529 G HA3 0.478 4.437 3.960 -0.001 0.000 0.242 529 G C 0.859 175.624 174.900 -0.224 0.000 1.298 529 G CA -0.150 44.845 45.100 -0.175 0.000 0.878 529 G HN 0.483 nan 8.290 nan 0.000 0.542 530 A N 2.484 125.064 122.820 -0.400 0.000 2.119 530 A HA 0.387 4.706 4.320 -0.001 0.000 0.216 530 A C 0.385 177.534 177.584 -0.726 0.000 1.152 530 A CA 0.459 52.141 52.037 -0.592 0.000 0.708 530 A CB -0.031 18.436 19.000 -0.889 0.000 0.805 530 A HN 0.473 nan 8.150 nan 0.000 0.460 531 F N -0.891 118.962 119.950 -0.162 0.000 2.522 531 F HA 0.400 4.927 4.527 -0.001 0.000 0.324 531 F C 0.624 176.370 175.800 -0.090 0.000 1.077 531 F CA -0.927 56.975 58.000 -0.163 0.000 0.944 531 F CB 1.068 39.916 39.000 -0.254 0.000 1.175 531 F HN -0.279 nan 8.300 nan 0.000 0.468 532 T N 5.210 119.854 114.554 0.150 0.000 2.871 532 T HA 0.109 4.458 4.350 -0.001 0.000 0.296 532 T C -2.236 172.521 174.700 0.094 0.000 0.998 532 T CA -0.532 61.625 62.100 0.095 0.000 1.162 532 T CB 0.001 68.929 68.868 0.100 0.000 0.947 532 T HN 0.253 nan 8.240 nan 0.000 0.536 533 P HA 0.297 nan 4.420 nan 0.000 0.279 533 P C -0.476 176.893 177.300 0.115 0.000 1.276 533 P CA -0.889 62.260 63.100 0.082 0.000 0.801 533 P CB 0.637 32.361 31.700 0.041 0.000 1.127 534 F N 1.030 120.992 119.950 0.020 0.000 2.467 534 F HA 0.298 4.825 4.527 -0.000 0.000 0.362 534 F C 0.122 175.929 175.800 0.013 0.000 1.090 534 F CA 0.005 58.017 58.000 0.019 0.000 1.202 534 F CB 0.210 39.221 39.000 0.019 0.000 1.113 534 F HN 0.218 nan 8.300 nan 0.000 0.541 535 E N 6.126 125.882 120.200 -0.741 0.000 2.373 535 E HA 0.232 4.581 4.350 -0.001 0.000 0.251 535 E C 0.356 176.429 176.600 -0.878 0.000 0.923 535 E CA -0.511 55.509 56.400 -0.634 0.000 0.798 535 E CB 0.991 30.524 29.700 -0.278 0.000 1.303 535 E HN 0.739 nan 8.360 nan 0.000 0.412 536 L N 4.302 124.880 121.223 -1.075 0.000 2.077 536 L HA -0.282 4.057 4.340 -0.001 0.000 0.231 536 L C 1.777 178.483 176.870 -0.274 0.000 1.100 536 L CA 3.074 57.548 54.840 -0.611 0.000 0.819 536 L CB -0.846 41.100 42.059 -0.188 0.000 0.913 536 L HN 0.743 nan 8.230 nan 0.000 0.446 537 G N -1.414 107.264 108.800 -0.204 0.000 2.553 537 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 537 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 537 G C 0.959 175.804 174.900 -0.093 0.000 1.195 537 G CA 1.037 46.071 45.100 -0.111 0.000 0.779 537 G HN 0.481 nan 8.290 nan 0.000 0.577 538 R N -0.426 120.002 120.500 -0.120 0.000 3.154 538 R HA 0.388 4.728 4.340 -0.001 0.000 0.260 538 R C -1.725 174.535 176.300 -0.068 0.000 1.515 538 R CA 0.414 56.474 56.100 -0.067 0.000 0.997 538 R CB 0.287 30.569 30.300 -0.030 0.000 1.437 538 R HN 0.513 nan 8.270 nan 0.000 0.398 539 T N -0.501 114.011 114.554 -0.069 0.000 3.714 539 T HA 0.143 4.493 4.350 -0.001 0.000 0.443 539 T C -1.336 173.396 174.700 0.053 0.000 1.427 539 T CA -1.117 60.978 62.100 -0.008 0.000 1.098 539 T CB 1.057 69.913 68.868 -0.019 0.000 1.430 539 T HN 0.176 nan 8.240 nan 0.000 0.447 540 D N 1.499 121.993 120.400 0.157 0.000 2.277 540 D HA 0.637 5.276 4.640 -0.001 0.000 0.250 540 D C 0.632 177.062 176.300 0.217 0.000 1.032 540 D CA -0.318 53.856 54.000 0.290 0.000 0.947 540 D CB 1.771 42.695 40.800 0.207 0.000 1.159 540 D HN 1.017 nan 8.370 nan 0.000 0.460 541 A N 1.157 124.122 122.820 0.242 0.000 2.477 541 A HA 0.278 4.597 4.320 -0.001 0.000 0.246 541 A C 0.453 178.106 177.584 0.116 0.000 1.078 541 A CA -0.049 52.086 52.037 0.164 0.000 0.770 541 A CB -0.092 18.999 19.000 0.152 0.000 1.011 541 A HN 0.427 nan 8.150 nan 0.000 0.494 542 T N 2.333 116.947 114.554 0.101 0.000 2.916 542 T HA 0.084 4.434 4.350 -0.001 0.000 0.303 542 T C 0.231 174.942 174.700 0.018 0.000 1.025 542 T CA 0.208 62.356 62.100 0.080 0.000 1.142 542 T CB 0.230 69.144 68.868 0.076 0.000 0.947 542 T HN 0.691 nan 8.240 nan 0.000 0.544 543 D N 1.930 122.370 120.400 0.067 0.000 2.390 543 D HA 0.033 4.673 4.640 -0.001 0.000 0.249 543 D C 0.746 177.080 176.300 0.057 0.000 1.144 543 D CA -0.545 53.487 54.000 0.053 0.000 0.880 543 D CB 0.929 41.769 40.800 0.065 0.000 1.182 543 D HN 0.184 nan 8.370 nan 0.000 0.451 544 L N 2.937 124.152 121.223 -0.013 0.000 2.551 544 L HA 0.012 4.352 4.340 -0.001 0.000 0.228 544 L C 0.758 177.728 176.870 0.166 0.000 1.153 544 L CA 0.887 55.708 54.840 -0.031 0.000 0.851 544 L CB -0.642 41.400 42.059 -0.029 0.000 0.959 544 L HN 0.396 nan 8.230 nan 0.000 0.451 545 D N 0.095 120.549 120.400 0.089 0.000 2.329 545 D HA 0.171 4.810 4.640 -0.001 0.000 0.232 545 D C -1.744 174.492 176.300 -0.106 0.000 1.088 545 D CA -2.113 51.887 54.000 -0.001 0.000 0.835 545 D CB 2.007 42.800 40.800 -0.011 0.000 1.078 545 D HN -0.017 nan 8.370 nan 0.000 0.495 546 P HA 0.121 nan 4.420 nan 0.000 0.237 546 P C 0.673 177.789 177.300 -0.308 0.000 1.178 546 P CA 0.412 63.136 63.100 -0.627 0.000 0.766 546 P CB 0.325 31.184 31.700 -1.401 0.000 0.876 547 G N 0.095 108.771 108.800 -0.205 0.000 2.728 547 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.294 547 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.294 547 G C 0.909 175.736 174.900 -0.121 0.000 1.342 547 G CA -0.230 44.797 45.100 -0.121 0.000 0.866 547 G HN 0.218 nan 8.290 nan 0.000 0.534 548 A N -0.038 122.736 122.820 -0.077 0.000 1.978 548 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 548 A C 2.189 179.732 177.584 -0.067 0.000 1.170 548 A CA 2.596 54.596 52.037 -0.063 0.000 0.636 548 A CB -0.649 18.328 19.000 -0.038 0.000 0.810 548 A HN 1.841 nan 8.150 nan 0.000 0.448 549 N N -0.608 118.049 118.700 -0.071 0.000 2.459 549 N HA -0.135 4.605 4.740 -0.001 0.000 0.181 549 N C 0.297 175.754 175.510 -0.087 0.000 1.046 549 N CA 1.030 54.044 53.050 -0.060 0.000 0.904 549 N CB -0.771 37.691 38.487 -0.042 0.000 0.964 549 N HN 0.606 nan 8.380 nan 0.000 0.444 550 Q N -1.206 118.504 119.800 -0.151 0.000 2.453 550 Q HA -0.123 4.216 4.340 -0.001 0.000 0.294 550 Q C -1.400 174.482 176.000 -0.197 0.000 1.295 550 Q CA 0.365 56.038 55.803 -0.216 0.000 0.853 550 Q CB -1.730 26.916 28.738 -0.154 0.000 1.193 550 Q HN 0.249 nan 8.270 nan 0.000 0.461 551 V N -0.122 119.675 119.914 -0.195 0.000 2.851 551 V HA 0.455 4.574 4.120 -0.001 0.000 0.307 551 V C -0.465 175.610 176.094 -0.033 0.000 1.129 551 V CA -0.815 61.468 62.300 -0.028 0.000 0.932 551 V CB 1.902 33.756 31.823 0.052 0.000 1.024 551 V HN 0.283 nan 8.190 nan 0.000 0.426 552 W N 2.657 124.094 121.300 0.228 0.000 2.361 552 W HA 0.684 5.343 4.660 -0.001 0.000 0.309 552 W C 0.505 177.132 176.519 0.180 0.000 1.122 552 W CA -0.619 56.858 57.345 0.218 0.000 1.208 552 W CB 1.735 31.413 29.460 0.364 0.000 1.246 552 W HN 0.736 nan 8.180 nan 0.000 0.490 553 A N 5.732 128.747 122.820 0.324 0.000 2.520 553 A HA 0.120 4.439 4.320 -0.001 0.000 0.235 553 A C -1.271 176.436 177.584 0.204 0.000 1.065 553 A CA -0.504 51.659 52.037 0.210 0.000 0.764 553 A CB -0.108 18.984 19.000 0.154 0.000 1.002 553 A HN 0.425 nan 8.150 nan 0.000 0.502 554 P HA -0.249 nan 4.420 nan 0.000 0.217 554 P C 1.273 178.630 177.300 0.095 0.000 1.158 554 P CA 1.869 65.023 63.100 0.090 0.000 0.887 554 P CB 0.065 31.794 31.700 0.048 0.000 0.792 555 E N 0.189 120.444 120.200 0.093 0.000 2.478 555 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 555 E C 1.109 177.778 176.600 0.114 0.000 1.046 555 E CA 1.084 57.536 56.400 0.086 0.000 0.870 555 E CB -0.793 28.948 29.700 0.070 0.000 0.818 555 E HN 0.414 nan 8.360 nan 0.000 0.527 556 E N 0.495 120.795 120.200 0.166 0.000 2.479 556 E HA 0.203 4.552 4.350 -0.001 0.000 0.193 556 E C 0.244 176.981 176.600 0.229 0.000 1.049 556 E CA -0.084 56.443 56.400 0.212 0.000 0.870 556 E CB 0.367 30.249 29.700 0.303 0.000 0.944 556 E HN 0.242 nan 8.360 nan 0.000 0.492 557 L N 1.199 122.525 121.223 0.172 0.000 2.331 557 L HA 0.278 4.617 4.340 -0.001 0.000 0.275 557 L C 0.703 177.600 176.870 0.046 0.000 1.022 557 L CA -0.853 54.040 54.840 0.090 0.000 0.812 557 L CB 1.588 43.669 42.059 0.036 0.000 1.257 557 L HN -0.007 nan 8.230 nan 0.000 0.435 558 S N 1.575 117.272 115.700 -0.004 0.000 2.641 558 S HA 0.289 4.759 4.470 -0.001 0.000 0.261 558 S C 1.223 175.861 174.600 0.064 0.000 1.257 558 S CA -0.697 57.515 58.200 0.020 0.000 0.983 558 S CB 0.688 63.880 63.200 -0.014 0.000 0.990 558 S HN 0.580 nan 8.310 nan 0.000 0.572 559 L N 0.595 121.888 121.223 0.116 0.000 2.013 559 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 559 L C 3.139 180.224 176.870 0.358 0.000 1.073 559 L CA 1.921 56.914 54.840 0.256 0.000 0.753 559 L CB -0.972 41.254 42.059 0.279 0.000 0.890 559 L HN 0.898 nan 8.230 nan 0.000 0.432 560 S N -0.165 115.691 115.700 0.260 0.000 2.356 560 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 560 S C 1.994 176.658 174.600 0.108 0.000 1.032 560 S CA 1.447 59.792 58.200 0.243 0.000 1.005 560 S CB -0.505 62.736 63.200 0.068 0.000 0.867 560 S HN 0.545 nan 8.310 nan 0.000 0.449 561 G N 0.604 109.387 108.800 -0.029 0.000 2.422 561 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 561 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 561 G C 1.312 176.094 174.900 -0.197 0.000 1.146 561 G CA 1.055 46.079 45.100 -0.127 0.000 0.769 561 G HN 0.687 nan 8.290 nan 0.000 0.547 562 E N -0.768 119.378 120.200 -0.091 0.000 2.077 562 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 562 E C 2.037 178.596 176.600 -0.069 0.000 0.989 562 E CA 0.910 57.257 56.400 -0.088 0.000 0.800 562 E CB -0.317 29.411 29.700 0.047 0.000 0.746 562 E HN 0.557 nan 8.360 nan 0.000 0.452 563 Y N 0.569 120.751 120.300 -0.196 0.000 2.133 563 Y HA -0.199 4.351 4.550 -0.001 0.000 0.287 563 Y C 2.100 177.835 175.900 -0.275 0.000 1.134 563 Y CA 1.689 59.496 58.100 -0.488 0.000 1.133 563 Y CB -0.331 37.537 38.460 -0.986 0.000 0.987 563 Y HN -0.101 nan 8.280 nan 0.000 0.502 564 V N 1.467 121.363 119.914 -0.031 0.000 2.343 564 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 564 V C 2.551 178.613 176.094 -0.053 0.000 1.051 564 V CA 2.243 64.572 62.300 0.049 0.000 1.036 564 V CB -0.816 31.107 31.823 0.167 0.000 0.654 564 V HN 0.404 nan 8.190 nan 0.000 0.451 565 R N 0.382 120.658 120.500 -0.373 0.000 2.096 565 R HA -0.229 4.111 4.340 -0.001 0.000 0.240 565 R C 2.294 178.417 176.300 -0.296 0.000 1.139 565 R CA 1.955 57.675 56.100 -0.633 0.000 0.952 565 R CB -0.496 28.996 30.300 -1.346 0.000 0.854 565 R HN 0.482 nan 8.270 nan 0.000 0.436 566 A N 1.139 123.795 122.820 -0.273 0.000 1.902 566 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 566 A C 2.133 179.634 177.584 -0.138 0.000 1.181 566 A CA 1.274 53.204 52.037 -0.179 0.000 0.623 566 A CB -0.408 18.507 19.000 -0.142 0.000 0.818 566 A HN 0.261 nan 8.150 nan 0.000 0.443 567 R N -0.478 119.907 120.500 -0.193 0.000 2.115 567 R HA 0.069 4.408 4.340 -0.001 0.000 0.226 567 R C 1.939 178.399 176.300 0.266 0.000 1.100 567 R CA 1.052 57.138 56.100 -0.023 0.000 0.980 567 R CB -0.716 29.506 30.300 -0.130 0.000 0.875 567 R HN 0.657 nan 8.270 nan 0.000 0.445 568 I N 0.524 121.263 120.570 0.281 0.000 2.286 568 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 568 I C 2.480 178.644 176.117 0.078 0.000 1.104 568 I CA 1.165 62.572 61.300 0.178 0.000 1.397 568 I CB -0.196 37.922 38.000 0.196 0.000 1.072 568 I HN 0.073 nan 8.210 nan 0.000 0.417 569 K N 0.704 121.140 120.400 0.059 0.000 2.217 569 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 569 K C 1.165 177.781 176.600 0.026 0.000 1.051 569 K CA 0.985 57.293 56.287 0.034 0.000 0.952 569 K CB 0.002 32.504 32.500 0.002 0.000 0.736 569 K HN 0.455 nan 8.250 nan 0.000 0.453 570 G N 1.672 110.490 108.800 0.030 0.000 2.149 570 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.235 570 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.235 570 G C 0.113 175.019 174.900 0.009 0.000 1.018 570 G CA 0.492 45.609 45.100 0.028 0.000 0.728 570 G HN 0.449 nan 8.290 nan 0.000 0.508 571 I N -3.101 117.465 120.570 -0.007 0.000 2.924 571 I HA 0.784 4.953 4.170 -0.001 0.000 0.316 571 I C 0.541 176.655 176.117 -0.006 0.000 1.014 571 I CA -1.369 59.926 61.300 -0.008 0.000 1.106 571 I CB 1.154 39.144 38.000 -0.017 0.000 1.311 571 I HN 0.100 nan 8.210 nan 0.000 0.502 572 E N 1.624 121.825 120.200 0.002 0.000 2.392 572 E HA -0.018 4.331 4.350 -0.001 0.000 0.264 572 E C -1.451 175.174 176.600 0.042 0.000 1.024 572 E CA -0.293 56.119 56.400 0.019 0.000 0.903 572 E CB 0.612 30.315 29.700 0.005 0.000 0.963 572 E HN 0.630 nan 8.360 nan 0.000 0.432 573 Y N 4.011 124.258 120.300 -0.089 0.000 2.539 573 Y HA 0.125 4.675 4.550 -0.001 0.000 0.352 573 Y C -0.403 175.458 175.900 -0.066 0.000 1.004 573 Y CA -0.418 57.616 58.100 -0.110 0.000 1.278 573 Y CB 0.469 38.856 38.460 -0.122 0.000 1.136 573 Y HN 0.397 nan 8.280 nan 0.000 0.528 574 T N 5.852 120.218 114.554 -0.313 0.000 3.390 574 T HA 0.334 4.684 4.350 -0.001 0.000 0.351 574 T C -2.695 171.784 174.700 -0.367 0.000 1.759 574 T CA -1.708 60.200 62.100 -0.319 0.000 1.561 574 T CB 0.289 69.069 68.868 -0.147 0.000 1.011 574 T HN 0.466 nan 8.240 nan 0.000 0.689 575 P HA 0.340 nan 4.420 nan 0.000 0.271 575 P C 0.634 177.828 177.300 -0.177 0.000 1.216 575 P CA -0.697 62.184 63.100 -0.367 0.000 0.776 575 P CB 0.911 32.337 31.700 -0.457 0.000 0.881 576 I N -1.274 119.243 120.570 -0.088 0.000 2.836 576 I HA 0.198 4.367 4.170 -0.001 0.000 0.285 576 I C 0.372 176.470 176.117 -0.033 0.000 1.174 576 I CA -0.317 60.954 61.300 -0.048 0.000 1.405 576 I CB 0.163 38.154 38.000 -0.015 0.000 1.385 576 I HN 0.146 nan 8.210 nan 0.000 0.594 577 D N 4.264 124.649 120.400 -0.025 0.000 2.358 577 D HA 0.059 4.699 4.640 -0.001 0.000 0.258 577 D C 0.478 176.777 176.300 -0.002 0.000 1.223 577 D CA -0.162 53.830 54.000 -0.015 0.000 0.886 577 D CB 0.756 41.548 40.800 -0.014 0.000 1.120 577 D HN 0.471 nan 8.370 nan 0.000 0.482 578 R N 2.911 123.414 120.500 0.005 0.000 2.363 578 R HA 0.112 4.451 4.340 -0.001 0.000 0.236 578 R C 0.326 176.629 176.300 0.005 0.000 0.966 578 R CA -0.117 55.990 56.100 0.011 0.000 1.100 578 R CB -0.802 29.509 30.300 0.018 0.000 1.125 578 R HN 0.601 nan 8.270 nan 0.000 0.514 579 T N 0.000 114.555 114.554 0.002 0.000 3.816 579 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 579 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 579 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 579 T HN 0.000 nan 8.240 nan 0.000 0.658