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 3dg8_1_C DATA FIRST_RESID 283 DATA SEQUENCE DDEEEDDFVY FNFNKEKEEK NKNSIHPNDF QIYNSLKYKY HPEYQYLNII DATA SEQUENCE YDIMMNGNKQ SDRTGVGVLS KFGYIMKFDL SQYFPLLTTK KLFLRGIIEE DATA SEQUENCE LLWFIRGETN GNTLLNKNVR IWEANGTREF LDNRKLFHRE VNDLGPIYGF DATA SEQUENCE QWRHFGAEYT NMYDNYENKG VDQLKNIINL IKNDPTSRRI LLCAWNVKDL DATA SEQUENCE DQMALPPCHI LCQFYVFDGK LSCIMYQRSC DLGLGVPFNI ASYSIFTHMI DATA SEQUENCE AQVCNLQPAQ FIHVLGNAHV YNNHIDSLKI QLNRIPYPFP TLKLNPDIKN DATA SEQUENCE IEDFTISDFT IQNYVHHEKI SMDMAA 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 283 D HA 0.000 nan 4.640 nan 0.000 0.175 283 D C 0.000 176.285 176.300 -0.025 0.000 2.045 283 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 283 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 284 D N 1.227 121.613 120.400 -0.024 0.000 2.523 284 D HA 0.029 4.670 4.640 0.000 0.000 0.269 284 D C 0.517 176.800 176.300 -0.029 0.000 1.374 284 D CA -0.089 53.893 54.000 -0.030 0.000 0.820 284 D CB 0.133 40.917 40.800 -0.027 0.000 1.211 284 D HN 0.401 nan 8.370 nan 0.000 0.502 285 E N 1.137 121.324 120.200 -0.021 0.000 2.028 285 E HA -0.140 4.210 4.350 0.000 0.000 0.191 285 E C 1.114 177.699 176.600 -0.025 0.000 0.988 285 E CA 1.123 57.514 56.400 -0.014 0.000 0.799 285 E CB 0.152 29.849 29.700 -0.005 0.000 0.755 285 E HN 0.096 nan 8.360 nan 0.000 0.447 286 E N 1.134 121.315 120.200 -0.032 0.000 2.265 286 E HA -0.153 4.197 4.350 0.000 0.000 0.196 286 E C 1.516 178.086 176.600 -0.051 0.000 0.996 286 E CA 0.723 57.096 56.400 -0.045 0.000 0.832 286 E CB -0.083 29.592 29.700 -0.043 0.000 0.756 286 E HN 0.303 nan 8.360 nan 0.000 0.491 287 E N 0.135 120.301 120.200 -0.056 0.000 2.401 287 E HA -0.176 4.174 4.350 0.000 0.000 0.199 287 E C 0.901 177.465 176.600 -0.060 0.000 1.023 287 E CA 0.853 57.215 56.400 -0.064 0.000 0.859 287 E CB 0.019 29.674 29.700 -0.074 0.000 0.780 287 E HN 0.262 nan 8.360 nan 0.000 0.523 288 D N 0.471 120.807 120.400 -0.106 0.000 2.201 288 D HA -0.081 4.559 4.640 0.000 0.000 0.209 288 D C 1.415 177.426 176.300 -0.482 0.000 0.961 288 D CA 0.552 54.405 54.000 -0.245 0.000 0.861 288 D CB 0.169 40.875 40.800 -0.158 0.000 0.997 288 D HN -0.020 nan 8.370 nan 0.000 0.486 289 D N -0.117 120.139 120.400 -0.240 0.000 2.182 289 D HA -0.185 4.456 4.640 0.000 0.000 0.201 289 D C 1.775 177.935 176.300 -0.233 0.000 0.986 289 D CA 0.466 54.359 54.000 -0.178 0.000 0.847 289 D CB -0.272 40.416 40.800 -0.188 0.000 0.942 289 D HN 0.230 nan 8.370 nan 0.000 0.467 290 F N 1.730 121.519 119.950 -0.269 0.000 2.095 290 F HA -0.253 4.274 4.527 0.000 0.000 0.298 290 F C 2.242 178.009 175.800 -0.055 0.000 1.104 290 F CA 1.104 59.021 58.000 -0.138 0.000 1.232 290 F CB -0.304 38.635 39.000 -0.101 0.000 0.987 290 F HN -0.211 nan 8.300 nan 0.000 0.475 291 V N -0.444 119.408 119.914 -0.103 0.000 2.392 291 V HA -0.334 3.787 4.120 0.000 0.000 0.249 291 V C 2.151 178.229 176.094 -0.026 0.000 1.059 291 V CA 1.960 64.186 62.300 -0.124 0.000 1.051 291 V CB -1.203 30.518 31.823 -0.170 0.000 0.658 291 V HN 0.351 nan 8.190 nan 0.000 0.455 292 Y N -1.226 119.122 120.300 0.080 0.000 2.163 292 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 292 Y C 2.267 178.356 175.900 0.316 0.000 1.136 292 Y CA 0.598 58.782 58.100 0.140 0.000 1.147 292 Y CB -1.156 37.369 38.460 0.107 0.000 0.987 292 Y HN 0.184 nan 8.280 nan 0.000 0.509 293 F N 0.208 120.235 119.950 0.128 0.000 2.494 293 F HA -0.116 4.412 4.527 0.000 0.000 0.298 293 F C 1.285 177.132 175.800 0.077 0.000 1.106 293 F CA 0.720 58.782 58.000 0.103 0.000 1.452 293 F CB -0.569 38.423 39.000 -0.013 0.000 1.085 293 F HN 0.155 nan 8.300 nan 0.000 0.569 294 N N -0.219 118.561 118.700 0.133 0.000 2.321 294 N HA 0.003 4.743 4.740 0.000 0.000 0.242 294 N C 1.370 176.918 175.510 0.063 0.000 1.141 294 N CA 0.033 53.066 53.050 -0.029 0.000 0.864 294 N CB -0.110 38.228 38.487 -0.247 0.000 1.100 294 N HN 0.266 nan 8.380 nan 0.000 0.510 295 F N 0.167 120.117 119.950 0.001 0.000 2.407 295 F HA 0.159 4.686 4.527 -0.000 0.000 0.299 295 F C 1.546 177.345 175.800 -0.003 0.000 1.097 295 F CA 0.565 58.578 58.000 0.021 0.000 1.422 295 F CB -0.440 38.592 39.000 0.054 0.000 1.067 295 F HN -0.121 nan 8.300 nan 0.000 0.539 296 N N 0.021 118.080 118.700 -1.069 0.000 2.325 296 N HA -0.007 4.733 4.740 0.000 0.000 0.182 296 N C -0.014 175.266 175.510 -0.383 0.000 1.088 296 N CA 0.047 52.578 53.050 -0.865 0.000 0.879 296 N CB 0.018 37.852 38.487 -1.087 0.000 0.983 296 N HN -0.100 nan 8.380 nan 0.000 0.471 297 K N 1.914 122.156 120.400 -0.263 0.000 2.484 297 K HA -0.024 4.296 4.320 0.000 0.000 0.280 297 K C 0.034 176.571 176.600 -0.105 0.000 1.013 297 K CA 0.289 56.490 56.287 -0.144 0.000 1.029 297 K CB 0.304 32.749 32.500 -0.092 0.000 0.902 297 K HN 0.322 nan 8.250 nan 0.000 0.481 298 E N 1.938 122.089 120.200 -0.081 0.000 2.447 298 E HA -0.029 4.321 4.350 0.000 0.000 0.259 298 E C -0.026 176.553 176.600 -0.034 0.000 1.196 298 E CA 0.376 56.742 56.400 -0.057 0.000 0.995 298 E CB 0.397 30.069 29.700 -0.046 0.000 0.974 298 E HN 0.206 nan 8.360 nan 0.000 0.465 299 K N 1.138 121.523 120.400 -0.026 0.000 2.118 299 K HA 0.075 4.395 4.320 0.000 0.000 0.264 299 K C 0.157 176.752 176.600 -0.009 0.000 1.000 299 K CA -0.282 55.997 56.287 -0.012 0.000 0.929 299 K CB 0.730 33.223 32.500 -0.011 0.000 1.021 299 K HN 0.581 nan 8.250 nan 0.000 0.463 300 E N 1.871 122.071 120.200 0.000 0.000 2.424 300 E HA -0.020 4.330 4.350 0.000 0.000 0.237 300 E C -0.189 176.404 176.600 -0.011 0.000 1.381 300 E CA 0.228 56.629 56.400 0.001 0.000 1.587 300 E CB 0.179 29.890 29.700 0.019 0.000 1.398 300 E HN 0.416 nan 8.360 nan 0.000 0.439 301 E N 0.435 120.624 120.200 -0.018 0.000 2.505 301 E HA 0.082 4.432 4.350 0.000 0.000 0.212 301 E C 0.809 177.392 176.600 -0.028 0.000 0.825 301 E CA 0.092 56.475 56.400 -0.027 0.000 1.333 301 E CB 0.512 30.199 29.700 -0.021 0.000 1.319 301 E HN 0.094 nan 8.360 nan 0.000 0.658 302 K N 1.080 121.466 120.400 -0.024 0.000 2.397 302 K HA 0.187 4.507 4.320 0.000 0.000 0.202 302 K C 1.236 177.821 176.600 -0.026 0.000 1.022 302 K CA -0.072 56.200 56.287 -0.025 0.000 1.141 302 K CB 0.153 32.638 32.500 -0.025 0.000 0.857 302 K HN 0.141 nan 8.250 nan 0.000 0.514 303 N N 1.215 119.901 118.700 -0.024 0.000 2.043 303 N HA -0.213 4.527 4.740 0.000 0.000 0.193 303 N C 0.873 176.366 175.510 -0.028 0.000 1.037 303 N CA 1.684 54.721 53.050 -0.022 0.000 0.851 303 N CB 0.329 38.804 38.487 -0.020 0.000 1.027 303 N HN 0.069 nan 8.380 nan 0.000 0.422 304 K N -2.761 117.618 120.400 -0.034 0.000 8.065 304 K HA -0.053 4.268 4.320 0.000 0.000 0.189 304 K C -1.343 175.233 176.600 -0.040 0.000 1.606 304 K CA -0.157 56.110 56.287 -0.034 0.000 0.930 304 K CB -0.811 31.671 32.500 -0.031 0.000 0.388 304 K HN 0.088 nan 8.250 nan 0.000 0.417 305 N N 2.111 120.784 118.700 -0.045 0.000 2.472 305 N HA 0.083 4.824 4.740 0.000 0.000 0.277 305 N C 0.681 176.151 175.510 -0.066 0.000 1.081 305 N CA 0.652 53.676 53.050 -0.045 0.000 0.973 305 N CB 1.725 40.192 38.487 -0.034 0.000 1.105 305 N HN 0.464 nan 8.380 nan 0.000 0.470 306 S N 2.598 118.242 115.700 -0.093 0.000 2.345 306 S HA -0.127 4.343 4.470 0.000 0.000 0.220 306 S C 1.455 175.953 174.600 -0.169 0.000 1.031 306 S CA 0.425 58.506 58.200 -0.197 0.000 0.996 306 S CB -0.236 62.750 63.200 -0.357 0.000 0.882 306 S HN 0.611 nan 8.310 nan 0.000 0.445 307 I N 0.885 121.437 120.570 -0.032 0.000 3.464 307 I HA -0.411 3.759 4.170 0.000 0.000 0.204 307 I C 0.722 176.899 176.117 0.101 0.000 0.455 307 I CA 2.112 63.462 61.300 0.083 0.000 1.290 307 I CB -2.659 35.400 38.000 0.099 0.000 1.064 307 I HN 0.682 nan 8.210 nan 0.000 0.307 308 H N -2.601 116.424 119.070 -0.075 0.000 3.395 308 H HA -0.120 4.436 4.556 0.001 0.000 0.222 308 H C -1.432 173.818 175.328 -0.130 0.000 1.099 308 H CA 1.028 57.019 56.048 -0.095 0.000 1.182 308 H CB -2.383 27.309 29.762 -0.116 0.000 1.188 308 H HN 0.451 nan 8.280 nan 0.000 0.317 309 P HA -0.321 nan 4.420 nan 0.000 0.049 309 P C 0.755 178.086 177.300 0.052 0.000 1.072 309 P CA 1.910 65.041 63.100 0.051 0.000 1.019 309 P CB -0.229 31.756 31.700 0.476 0.000 1.867 310 N N 0.012 118.684 118.700 -0.048 0.000 2.356 310 N HA -0.055 4.685 4.740 0.000 0.000 0.178 310 N C 0.888 176.357 175.510 -0.068 0.000 1.075 310 N CA 0.202 53.250 53.050 -0.004 0.000 0.889 310 N CB 0.201 38.694 38.487 0.010 0.000 0.999 310 N HN 0.024 nan 8.380 nan 0.000 0.464 311 D N -0.154 120.102 120.400 -0.239 0.000 2.317 311 D HA -0.045 4.596 4.640 0.000 0.000 0.211 311 D C 0.014 176.184 176.300 -0.218 0.000 0.966 311 D CA 0.507 54.328 54.000 -0.298 0.000 0.876 311 D CB -0.080 40.439 40.800 -0.469 0.000 0.927 311 D HN 0.258 nan 8.370 nan 0.000 0.519 312 F N 1.309 121.322 119.950 0.105 0.000 2.974 312 F HA 0.211 4.739 4.527 0.001 0.000 0.292 312 F C 1.822 177.701 175.800 0.132 0.000 1.209 312 F CA -0.702 57.382 58.000 0.140 0.000 1.366 312 F CB -0.337 38.800 39.000 0.229 0.000 1.033 312 F HN -0.273 nan 8.300 nan 0.000 0.516 313 Q N 1.254 121.167 119.800 0.189 0.000 1.978 313 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 313 Q C 2.186 178.255 176.000 0.114 0.000 1.013 313 Q CA 2.475 58.348 55.803 0.116 0.000 0.869 313 Q CB -0.362 28.414 28.738 0.063 0.000 0.953 313 Q HN 0.568 nan 8.270 nan 0.000 0.415 314 I N -0.930 119.707 120.570 0.112 0.000 2.127 314 I HA -0.302 3.868 4.170 0.000 0.000 0.241 314 I C 2.143 178.308 176.117 0.080 0.000 1.075 314 I CA 1.560 62.906 61.300 0.076 0.000 1.334 314 I CB -0.549 37.493 38.000 0.070 0.000 1.040 314 I HN 0.336 nan 8.210 nan 0.000 0.405 315 Y N 2.417 122.738 120.300 0.035 0.000 2.151 315 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 315 Y C 2.341 178.179 175.900 -0.103 0.000 1.166 315 Y CA 1.870 59.956 58.100 -0.023 0.000 1.163 315 Y CB -0.347 38.094 38.460 -0.033 0.000 0.974 315 Y HN 0.212 nan 8.280 nan 0.000 0.511 316 N N -0.487 118.205 118.700 -0.014 0.000 2.446 316 N HA -0.092 4.649 4.740 0.000 0.000 0.179 316 N C 1.971 177.383 175.510 -0.163 0.000 1.054 316 N CA 1.102 54.072 53.050 -0.133 0.000 0.905 316 N CB -0.268 38.261 38.487 0.069 0.000 0.973 316 N HN 0.540 nan 8.380 nan 0.000 0.448 317 S N 0.506 116.135 115.700 -0.118 0.000 2.414 317 S HA 0.047 4.518 4.470 0.000 0.000 0.227 317 S C 0.994 175.476 174.600 -0.195 0.000 1.022 317 S CA -0.070 58.057 58.200 -0.122 0.000 0.958 317 S CB -0.446 62.713 63.200 -0.068 0.000 0.797 317 S HN 0.134 nan 8.310 nan 0.000 0.493 318 L N 2.205 123.276 121.223 -0.253 0.000 2.559 318 L HA 0.162 4.503 4.340 0.000 0.000 0.274 318 L C 1.600 178.236 176.870 -0.389 0.000 1.205 318 L CA -0.389 54.265 54.840 -0.311 0.000 0.907 318 L CB 0.367 42.197 42.059 -0.382 0.000 1.153 318 L HN 0.212 nan 8.230 nan 0.000 0.490 319 K N 3.763 123.921 120.400 -0.404 0.000 2.005 319 K HA -0.026 4.294 4.320 0.000 0.000 0.206 319 K C -0.232 175.922 176.600 -0.743 0.000 1.044 319 K CA 1.346 57.277 56.287 -0.594 0.000 0.942 319 K CB 0.072 32.167 32.500 -0.676 0.000 0.727 319 K HN 0.369 nan 8.250 nan 0.000 0.439 320 Y N 0.965 121.035 120.300 -0.385 0.000 2.334 320 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 320 Y C -0.835 174.709 175.900 -0.593 0.000 0.960 320 Y CA -0.878 56.868 58.100 -0.590 0.000 1.164 320 Y CB 1.741 39.719 38.460 -0.804 0.000 1.155 320 Y HN -0.116 nan 8.280 nan 0.000 0.478 321 K N 3.830 124.003 120.400 -0.378 0.000 2.459 321 K HA 0.267 4.588 4.320 0.000 0.000 0.218 321 K C -0.618 176.033 176.600 0.086 0.000 1.067 321 K CA -0.272 55.724 56.287 -0.486 0.000 1.045 321 K CB 0.310 32.143 32.500 -1.113 0.000 1.623 321 K HN 0.578 nan 8.250 nan 0.000 0.509 322 Y N -0.249 120.074 120.300 0.038 0.000 2.482 322 Y HA 0.033 4.584 4.550 0.001 0.000 0.270 322 Y C 0.907 176.925 175.900 0.197 0.000 1.152 322 Y CA -0.420 57.743 58.100 0.105 0.000 1.292 322 Y CB -0.495 37.997 38.460 0.053 0.000 1.070 322 Y HN 0.468 nan 8.280 nan 0.000 0.528 323 H N 3.046 122.319 119.070 0.338 0.000 2.964 323 H HA 0.026 4.582 4.556 0.000 0.000 0.328 323 H C -1.782 173.684 175.328 0.230 0.000 1.030 323 H CA -1.493 54.675 56.048 0.200 0.000 1.445 323 H CB 1.533 31.367 29.762 0.121 0.000 1.449 323 H HN 0.012 nan 8.280 nan 0.000 0.581 324 P HA -0.159 nan 4.420 nan 0.000 0.218 324 P C 1.225 178.899 177.300 0.624 0.000 1.146 324 P CA 1.447 64.811 63.100 0.439 0.000 0.813 324 P CB 0.180 32.183 31.700 0.506 0.000 0.778 325 E N -1.485 119.106 120.200 0.652 0.000 2.209 325 E HA -0.221 4.130 4.350 0.000 0.000 0.196 325 E C 1.201 177.901 176.600 0.165 0.000 0.993 325 E CA 0.854 57.472 56.400 0.363 0.000 0.819 325 E CB -0.448 29.179 29.700 -0.122 0.000 0.745 325 E HN 0.276 nan 8.360 nan 0.000 0.477 326 Y N 0.887 121.352 120.300 0.275 0.000 2.497 326 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 326 Y C 2.123 178.129 175.900 0.178 0.000 1.137 326 Y CA 1.080 59.296 58.100 0.194 0.000 1.285 326 Y CB -0.057 38.491 38.460 0.146 0.000 0.991 326 Y HN 0.144 nan 8.280 nan 0.000 0.556 327 Q N -1.619 118.370 119.800 0.314 0.000 2.167 327 Q HA -0.242 4.099 4.340 0.000 0.000 0.202 327 Q C 1.727 177.829 176.000 0.170 0.000 0.970 327 Q CA 1.748 57.664 55.803 0.188 0.000 0.855 327 Q CB -0.372 28.421 28.738 0.090 0.000 0.911 327 Q HN 0.652 nan 8.270 nan 0.000 0.438 328 Y N 1.048 121.428 120.300 0.133 0.000 2.176 328 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 328 Y C 1.834 177.729 175.900 -0.008 0.000 1.122 328 Y CA 1.043 59.179 58.100 0.060 0.000 1.128 328 Y CB -0.242 38.285 38.460 0.112 0.000 1.005 328 Y HN -0.058 nan 8.280 nan 0.000 0.509 329 L N 0.529 121.743 121.223 -0.015 0.000 2.079 329 L HA -0.272 4.069 4.340 0.000 0.000 0.210 329 L C 2.034 178.845 176.870 -0.098 0.000 1.081 329 L CA 1.494 56.251 54.840 -0.138 0.000 0.752 329 L CB -0.729 41.326 42.059 -0.006 0.000 0.896 329 L HN 0.280 nan 8.230 nan 0.000 0.433 330 N N 0.230 118.975 118.700 0.076 0.000 2.244 330 N HA -0.109 4.631 4.740 0.000 0.000 0.183 330 N C 1.872 177.362 175.510 -0.035 0.000 1.016 330 N CA 1.214 54.329 53.050 0.108 0.000 0.866 330 N CB -0.164 38.412 38.487 0.149 0.000 0.980 330 N HN 0.352 nan 8.380 nan 0.000 0.430 331 I N 0.636 121.078 120.570 -0.213 0.000 2.315 331 I HA -0.151 4.019 4.170 0.000 0.000 0.248 331 I C 1.949 177.822 176.117 -0.408 0.000 1.117 331 I CA 0.720 61.748 61.300 -0.453 0.000 1.404 331 I CB -0.076 37.517 38.000 -0.679 0.000 1.071 331 I HN 0.049 nan 8.210 nan 0.000 0.419 332 I N -0.232 120.087 120.570 -0.419 0.000 2.286 332 I HA -0.330 3.841 4.170 0.000 0.000 0.248 332 I C 2.580 178.547 176.117 -0.250 0.000 1.115 332 I CA 1.526 62.606 61.300 -0.366 0.000 1.392 332 I CB -0.333 37.394 38.000 -0.455 0.000 1.065 332 I HN 0.258 nan 8.210 nan 0.000 0.418 333 Y N 1.647 121.722 120.300 -0.375 0.000 2.200 333 Y HA -0.306 4.244 4.550 0.000 0.000 0.290 333 Y C 2.158 177.950 175.900 -0.179 0.000 1.137 333 Y CA 2.072 59.946 58.100 -0.378 0.000 1.163 333 Y CB -0.255 37.955 38.460 -0.416 0.000 0.988 333 Y HN 0.191 nan 8.280 nan 0.000 0.518 334 D N -0.070 120.322 120.400 -0.014 0.000 2.144 334 D HA -0.191 4.449 4.640 0.000 0.000 0.199 334 D C 2.009 178.284 176.300 -0.041 0.000 0.984 334 D CA 1.815 55.818 54.000 0.004 0.000 0.834 334 D CB -0.285 40.584 40.800 0.116 0.000 0.955 334 D HN 0.490 nan 8.370 nan 0.000 0.465 335 I N -0.316 120.208 120.570 -0.076 0.000 2.286 335 I HA -0.210 3.960 4.170 0.000 0.000 0.245 335 I C 2.426 178.498 176.117 -0.074 0.000 1.104 335 I CA 0.691 61.968 61.300 -0.037 0.000 1.397 335 I CB -0.226 37.737 38.000 -0.062 0.000 1.072 335 I HN 0.090 nan 8.210 nan 0.000 0.417 336 M N -0.411 119.110 119.600 -0.133 0.000 2.159 336 M HA -0.205 4.275 4.480 0.000 0.000 0.263 336 M C 2.218 178.436 176.300 -0.138 0.000 1.063 336 M CA 1.633 56.866 55.300 -0.112 0.000 1.110 336 M CB -0.182 32.354 32.600 -0.106 0.000 1.374 336 M HN 0.217 nan 8.290 nan 0.000 0.411 337 M N -0.652 118.797 119.600 -0.252 0.000 2.334 337 M HA -0.014 4.466 4.480 0.000 0.000 0.266 337 M C 0.952 177.184 176.300 -0.112 0.000 1.082 337 M CA 1.251 56.414 55.300 -0.229 0.000 1.141 337 M CB -0.782 31.570 32.600 -0.412 0.000 1.380 337 M HN 0.264 nan 8.290 nan 0.000 0.440 338 N N -0.172 118.483 118.700 -0.076 0.000 2.159 338 N HA 0.146 4.886 4.740 0.000 0.000 0.217 338 N C 0.829 176.336 175.510 -0.005 0.000 1.223 338 N CA 0.134 53.169 53.050 -0.026 0.000 0.896 338 N CB 0.872 39.360 38.487 0.001 0.000 1.064 338 N HN 0.201 nan 8.380 nan 0.000 0.518 339 G N 1.014 109.811 108.800 -0.005 0.000 2.690 339 G HA2 0.024 3.984 3.960 0.000 0.000 0.239 339 G HA3 0.024 3.984 3.960 0.000 0.000 0.239 339 G C 0.141 175.042 174.900 0.003 0.000 1.233 339 G CA -0.134 44.974 45.100 0.014 0.000 0.847 339 G HN 0.093 nan 8.290 nan 0.000 0.588 340 N N 0.258 118.962 118.700 0.007 0.000 2.456 340 N HA 0.210 4.950 4.740 0.000 0.000 0.288 340 N C -0.270 175.235 175.510 -0.009 0.000 1.059 340 N CA -0.287 52.759 53.050 -0.006 0.000 0.946 340 N CB 1.882 40.361 38.487 -0.013 0.000 1.150 340 N HN 0.396 nan 8.380 nan 0.000 0.479 341 K N 2.035 122.428 120.400 -0.013 0.000 2.297 341 K HA 0.241 4.561 4.320 0.000 0.000 0.286 341 K C -0.164 176.426 176.600 -0.018 0.000 1.053 341 K CA -0.093 56.187 56.287 -0.012 0.000 0.940 341 K CB 0.752 33.247 32.500 -0.008 0.000 1.019 341 K HN 0.420 nan 8.250 nan 0.000 0.475 342 Q N 0.920 120.708 119.800 -0.021 0.000 2.391 342 Q HA 0.267 4.607 4.340 0.000 0.000 0.279 342 Q C -1.318 174.669 176.000 -0.022 0.000 1.028 342 Q CA -0.880 54.907 55.803 -0.028 0.000 0.836 342 Q CB 2.455 31.167 28.738 -0.044 0.000 1.414 342 Q HN 0.725 nan 8.270 nan 0.000 0.397 343 S N 0.290 115.980 115.700 -0.016 0.000 2.537 343 S HA 0.547 5.017 4.470 0.000 0.000 0.301 343 S C -0.554 174.040 174.600 -0.010 0.000 1.092 343 S CA -0.905 57.293 58.200 -0.003 0.000 1.048 343 S CB 1.799 65.000 63.200 0.002 0.000 1.053 343 S HN 0.421 nan 8.310 nan 0.000 0.501 344 D N 0.842 121.244 120.400 0.004 0.000 2.469 344 D HA 0.204 4.845 4.640 0.000 0.000 0.278 344 D C 1.470 177.772 176.300 0.003 0.000 1.231 344 D CA -0.611 53.389 54.000 -0.001 0.000 1.075 344 D CB 0.411 41.223 40.800 0.021 0.000 1.121 344 D HN 0.747 nan 8.370 nan 0.000 0.571 345 R N -0.793 119.710 120.500 0.005 0.000 2.316 345 R HA 0.016 4.357 4.340 0.000 0.000 0.202 345 R C 1.015 177.317 176.300 0.004 0.000 1.029 345 R CA 0.841 56.942 56.100 0.002 0.000 1.018 345 R CB -0.387 29.913 30.300 0.001 0.000 0.888 345 R HN 0.154 nan 8.270 nan 0.000 0.471 346 T N -0.669 113.891 114.554 0.011 0.000 3.039 346 T HA 0.225 4.575 4.350 0.000 0.000 0.250 346 T C 1.340 176.045 174.700 0.008 0.000 1.052 346 T CA 0.905 63.010 62.100 0.010 0.000 1.125 346 T CB 0.647 69.524 68.868 0.015 0.000 0.908 346 T HN 0.590 nan 8.240 nan 0.000 0.473 347 G N 0.929 109.737 108.800 0.012 0.000 2.316 347 G HA2 -0.201 3.760 3.960 0.000 0.000 0.203 347 G HA3 -0.201 3.760 3.960 0.000 0.000 0.203 347 G C 0.194 175.106 174.900 0.020 0.000 0.999 347 G CA -0.210 44.897 45.100 0.011 0.000 0.649 347 G HN 0.474 nan 8.290 nan 0.000 0.489 348 V N 1.798 121.730 119.914 0.028 0.000 2.763 348 V HA 0.488 4.608 4.120 0.000 0.000 0.306 348 V C 1.365 177.507 176.094 0.080 0.000 1.059 348 V CA 0.680 63.009 62.300 0.048 0.000 1.138 348 V CB 1.124 32.973 31.823 0.044 0.000 0.940 348 V HN 0.818 nan 8.190 nan 0.000 0.489 349 G N 2.589 111.440 108.800 0.085 0.000 2.410 349 G HA2 0.700 4.660 3.960 0.000 0.000 0.330 349 G HA3 0.700 4.660 3.960 0.000 0.000 0.330 349 G C -0.695 174.253 174.900 0.081 0.000 1.142 349 G CA -0.116 45.023 45.100 0.065 0.000 0.902 349 G HN 1.221 nan 8.290 nan 0.000 0.491 350 V N -0.871 119.047 119.914 0.007 0.000 3.188 350 V HA 0.763 4.883 4.120 0.000 0.000 0.305 350 V C -0.890 175.185 176.094 -0.032 0.000 1.232 350 V CA -1.286 60.983 62.300 -0.052 0.000 1.043 350 V CB 1.742 33.450 31.823 -0.191 0.000 1.068 350 V HN 0.635 nan 8.190 nan 0.000 0.439 351 L N 2.991 124.199 121.223 -0.025 0.000 2.313 351 L HA 0.831 5.172 4.340 0.000 0.000 0.283 351 L C 0.077 176.960 176.870 0.022 0.000 1.013 351 L CA -0.242 54.596 54.840 -0.004 0.000 0.816 351 L CB 1.912 43.968 42.059 -0.004 0.000 1.236 351 L HN 1.081 nan 8.230 nan 0.000 0.419 352 S N 2.818 118.540 115.700 0.038 0.000 2.599 352 S HA 0.773 5.243 4.470 0.000 0.000 0.294 352 S C -0.837 173.823 174.600 0.101 0.000 1.094 352 S CA -0.953 57.301 58.200 0.090 0.000 0.931 352 S CB 3.149 66.399 63.200 0.083 0.000 1.093 352 S HN 0.426 nan 8.310 nan 0.000 0.488 353 K N 0.091 120.591 120.400 0.167 0.000 2.495 353 K HA 0.588 4.908 4.320 0.000 0.000 0.268 353 K C -2.158 174.566 176.600 0.207 0.000 1.008 353 K CA -0.636 55.747 56.287 0.159 0.000 0.882 353 K CB 2.075 34.725 32.500 0.251 0.000 1.443 353 K HN 0.718 nan 8.250 nan 0.000 0.447 354 F N 0.174 120.033 119.950 -0.152 0.000 2.553 354 F HA 0.460 4.987 4.527 0.000 0.000 0.335 354 F C -0.146 175.490 175.800 -0.273 0.000 1.148 354 F CA -0.341 57.570 58.000 -0.149 0.000 0.963 354 F CB 1.530 40.479 39.000 -0.085 0.000 1.217 354 F HN 0.630 nan 8.300 nan 0.000 0.441 355 G N 4.648 113.111 108.800 -0.562 0.000 3.081 355 G HA2 -0.092 3.868 3.960 0.000 0.000 0.603 355 G HA3 -0.092 3.868 3.960 0.000 0.000 0.603 355 G C -1.852 172.725 174.900 -0.538 0.000 1.106 355 G CA -0.816 43.954 45.100 -0.551 0.000 1.001 355 G HN 0.650 nan 8.290 nan 0.000 0.445 356 Y N 0.541 120.713 120.300 -0.212 0.000 2.581 356 Y HA 0.812 5.362 4.550 0.001 0.000 0.345 356 Y C 0.342 176.129 175.900 -0.188 0.000 1.036 356 Y CA -1.194 56.806 58.100 -0.166 0.000 1.042 356 Y CB 2.310 40.678 38.460 -0.154 0.000 1.289 356 Y HN 0.687 nan 8.280 nan 0.000 0.471 357 I N 2.920 123.507 120.570 0.028 0.000 2.619 357 I HA 0.558 4.728 4.170 0.000 0.000 0.292 357 I C -1.677 174.375 176.117 -0.108 0.000 1.100 357 I CA -0.698 60.557 61.300 -0.075 0.000 1.043 357 I CB 1.257 39.204 38.000 -0.089 0.000 1.239 357 I HN 0.620 nan 8.210 nan 0.000 0.420 358 M N 6.852 126.347 119.600 -0.176 0.000 2.464 358 M HA 0.521 5.002 4.480 0.000 0.000 0.308 358 M C -1.300 174.723 176.300 -0.462 0.000 1.127 358 M CA -0.764 54.357 55.300 -0.298 0.000 0.913 358 M CB 2.526 34.990 32.600 -0.227 0.000 1.689 358 M HN 0.347 nan 8.290 nan 0.000 0.445 359 K N 2.139 122.161 120.400 -0.629 0.000 2.443 359 K HA 0.696 5.017 4.320 0.000 0.000 0.252 359 K C -1.806 174.411 176.600 -0.638 0.000 0.933 359 K CA -0.471 55.512 56.287 -0.507 0.000 0.792 359 K CB 2.326 34.677 32.500 -0.247 0.000 1.185 359 K HN 0.402 nan 8.250 nan 0.000 0.425 360 F N 0.868 120.890 119.950 0.121 0.000 2.547 360 F HA 0.159 4.686 4.527 0.001 0.000 0.316 360 F C 0.100 175.938 175.800 0.064 0.000 1.121 360 F CA -1.092 57.043 58.000 0.224 0.000 0.911 360 F CB 1.518 40.693 39.000 0.292 0.000 1.179 360 F HN 0.380 nan 8.300 nan 0.000 0.443 361 D N 4.141 124.586 120.400 0.076 0.000 2.453 361 D HA 0.193 4.833 4.640 0.000 0.000 0.223 361 D C 1.037 177.045 176.300 -0.487 0.000 1.183 361 D CA 0.194 54.085 54.000 -0.181 0.000 0.933 361 D CB 0.654 41.372 40.800 -0.137 0.000 1.038 361 D HN 0.582 nan 8.370 nan 0.000 0.513 362 L N 2.388 123.507 121.223 -0.172 0.000 2.353 362 L HA -0.153 4.187 4.340 0.000 0.000 0.220 362 L C 2.308 179.127 176.870 -0.085 0.000 1.133 362 L CA 0.831 55.610 54.840 -0.101 0.000 0.798 362 L CB -0.370 41.675 42.059 -0.023 0.000 0.922 362 L HN 0.333 nan 8.230 nan 0.000 0.445 363 S N -1.435 114.200 115.700 -0.108 0.000 2.489 363 S HA -0.070 4.400 4.470 0.000 0.000 0.228 363 S C 1.726 176.305 174.600 -0.034 0.000 0.995 363 S CA 0.279 58.456 58.200 -0.039 0.000 0.934 363 S CB 0.092 63.281 63.200 -0.018 0.000 0.771 363 S HN 0.404 nan 8.310 nan 0.000 0.522 364 Q N -0.062 119.645 119.800 -0.155 0.000 2.317 364 Q HA 0.328 4.668 4.340 0.000 0.000 0.220 364 Q C -0.529 175.537 176.000 0.111 0.000 0.873 364 Q CA 0.196 55.978 55.803 -0.034 0.000 0.936 364 Q CB 0.706 29.461 28.738 0.028 0.000 1.105 364 Q HN 0.895 nan 8.270 nan 0.000 0.520 365 Y N -3.905 116.510 120.300 0.192 0.000 0.000 365 Y HA 0.485 5.036 4.550 0.000 0.000 0.000 365 Y C -1.952 174.060 175.900 0.185 0.000 0.000 365 Y CA -2.200 56.025 58.100 0.209 0.000 0.000 365 Y CB 0.151 38.772 38.460 0.268 0.000 0.000 365 Y HN -0.187 nan 8.280 nan 0.000 0.000 366 F N 4.493 124.592 119.950 0.249 0.000 2.403 366 F HA 0.663 5.190 4.527 0.001 0.000 0.355 366 F C -2.566 173.037 175.800 -0.328 0.000 1.119 366 F CA -3.211 54.787 58.000 -0.003 0.000 1.007 366 F CB 2.248 41.208 39.000 -0.067 0.000 1.194 366 F HN 0.290 nan 8.300 nan 0.000 0.443 367 P HA 0.038 nan 4.420 nan 0.000 0.235 367 P C -0.715 175.802 177.300 -1.305 0.000 1.765 367 P CA 0.095 62.175 63.100 -1.700 0.000 1.034 367 P CB 0.191 31.009 31.700 -1.469 0.000 1.984 368 L N 3.319 124.024 121.223 -0.863 0.000 2.262 368 L HA 0.238 4.578 4.340 0.000 0.000 0.288 368 L C 0.219 177.130 176.870 0.068 0.000 1.035 368 L CA -0.843 53.778 54.840 -0.365 0.000 0.820 368 L CB 0.393 42.338 42.059 -0.190 0.000 1.204 368 L HN 0.069 nan 8.230 nan 0.000 0.424 369 L N 4.206 125.431 121.223 0.004 0.000 2.628 369 L HA -0.037 4.304 4.340 0.000 0.000 0.292 369 L C 1.338 178.395 176.870 0.311 0.000 1.250 369 L CA 0.907 55.844 54.840 0.162 0.000 0.892 369 L CB 0.127 42.115 42.059 -0.117 0.000 1.138 369 L HN 0.847 nan 8.230 nan 0.000 0.502 370 T N -4.347 110.370 114.554 0.273 0.000 3.001 370 T HA -0.038 4.313 4.350 0.000 0.000 0.251 370 T C 1.363 176.226 174.700 0.272 0.000 1.040 370 T CA 0.347 62.618 62.100 0.285 0.000 0.985 370 T CB -0.065 68.955 68.868 0.253 0.000 1.011 370 T HN 0.728 nan 8.240 nan 0.000 0.509 371 T N 0.525 115.163 114.554 0.140 0.000 3.163 371 T HA 0.203 4.554 4.350 0.000 0.000 0.260 371 T C 0.355 175.104 174.700 0.080 0.000 1.156 371 T CA -0.092 62.056 62.100 0.079 0.000 1.072 371 T CB -0.686 68.133 68.868 -0.082 0.000 0.937 371 T HN 0.842 nan 8.240 nan 0.000 0.528 372 K N -0.623 119.849 120.400 0.119 0.000 2.639 372 K HA 0.367 4.687 4.320 0.000 0.000 0.279 372 K C -1.637 174.971 176.600 0.013 0.000 0.976 372 K CA -1.147 55.185 56.287 0.074 0.000 0.861 372 K CB 1.243 33.752 32.500 0.016 0.000 1.436 372 K HN -0.054 nan 8.250 nan 0.000 0.400 373 K N 2.794 123.154 120.400 -0.067 0.000 2.322 373 K HA 0.314 4.634 4.320 0.000 0.000 0.283 373 K C -1.077 175.381 176.600 -0.237 0.000 1.042 373 K CA -0.340 55.744 56.287 -0.338 0.000 0.958 373 K CB 0.479 32.726 32.500 -0.423 0.000 0.984 373 K HN 0.552 nan 8.250 nan 0.000 0.473 374 L N 4.603 125.667 121.223 -0.266 0.000 2.388 374 L HA 0.526 4.866 4.340 0.000 0.000 0.264 374 L C -1.094 175.619 176.870 -0.261 0.000 0.998 374 L CA -1.054 53.681 54.840 -0.176 0.000 0.817 374 L CB 1.433 43.349 42.059 -0.238 0.000 1.338 374 L HN 0.540 nan 8.230 nan 0.000 0.414 375 F N 1.985 122.003 119.950 0.114 0.000 2.522 375 F HA 0.491 5.018 4.527 0.000 0.000 0.324 375 F C 0.645 176.509 175.800 0.107 0.000 1.077 375 F CA -0.639 57.410 58.000 0.082 0.000 0.944 375 F CB 1.426 40.470 39.000 0.073 0.000 1.175 375 F HN 0.229 nan 8.300 nan 0.000 0.468 376 L N 1.204 122.533 121.223 0.176 0.000 2.817 376 L HA 0.279 4.619 4.340 0.000 0.000 0.248 376 L C 2.229 179.086 176.870 -0.022 0.000 1.133 376 L CA 0.021 54.902 54.840 0.069 0.000 0.935 376 L CB -0.004 42.040 42.059 -0.025 0.000 1.266 376 L HN 0.693 nan 8.230 nan 0.000 0.535 377 R N 1.272 121.774 120.500 0.004 0.000 2.096 377 R HA -0.174 4.166 4.340 0.000 0.000 0.240 377 R C 2.150 178.380 176.300 -0.117 0.000 1.139 377 R CA 2.011 58.077 56.100 -0.056 0.000 0.952 377 R CB -0.339 29.948 30.300 -0.020 0.000 0.854 377 R HN 0.370 nan 8.270 nan 0.000 0.436 378 G N 1.510 110.237 108.800 -0.121 0.000 2.421 378 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 378 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 378 G C 1.488 176.250 174.900 -0.229 0.000 1.171 378 G CA 1.101 46.086 45.100 -0.192 0.000 0.775 378 G HN 0.546 nan 8.290 nan 0.000 0.543 379 I N -1.606 118.838 120.570 -0.209 0.000 2.493 379 I HA 0.068 4.239 4.170 0.000 0.000 0.254 379 I C 2.429 178.389 176.117 -0.261 0.000 1.160 379 I CA 0.855 62.025 61.300 -0.218 0.000 1.445 379 I CB -0.217 37.714 38.000 -0.115 0.000 1.086 379 I HN 0.107 nan 8.210 nan 0.000 0.433 380 I N 1.152 121.554 120.570 -0.280 0.000 2.286 380 I HA -0.136 4.034 4.170 0.000 0.000 0.245 380 I C 2.634 178.551 176.117 -0.332 0.000 1.104 380 I CA 0.989 62.043 61.300 -0.411 0.000 1.397 380 I CB -0.438 37.229 38.000 -0.555 0.000 1.072 380 I HN 0.212 nan 8.210 nan 0.000 0.417 381 E N 0.763 120.811 120.200 -0.253 0.000 2.110 381 E HA -0.278 4.073 4.350 0.000 0.000 0.193 381 E C 1.948 178.417 176.600 -0.219 0.000 0.988 381 E CA 1.154 57.440 56.400 -0.191 0.000 0.804 381 E CB -0.227 29.363 29.700 -0.182 0.000 0.745 381 E HN 0.540 nan 8.360 nan 0.000 0.458 382 E N 0.512 120.519 120.200 -0.321 0.000 2.077 382 E HA -0.193 4.157 4.350 0.000 0.000 0.193 382 E C 2.140 178.344 176.600 -0.660 0.000 0.989 382 E CA 0.594 56.719 56.400 -0.458 0.000 0.800 382 E CB 0.006 29.427 29.700 -0.464 0.000 0.746 382 E HN 0.049 nan 8.360 nan 0.000 0.452 383 L N 0.935 121.869 121.223 -0.481 0.000 2.046 383 L HA -0.137 4.203 4.340 0.000 0.000 0.208 383 L C 2.195 179.025 176.870 -0.068 0.000 1.077 383 L CA 1.497 56.147 54.840 -0.316 0.000 0.747 383 L CB -0.445 41.480 42.059 -0.224 0.000 0.896 383 L HN 0.238 nan 8.230 nan 0.000 0.432 384 L N -2.592 118.612 121.223 -0.032 0.000 2.093 384 L HA -0.220 4.121 4.340 0.000 0.000 0.208 384 L C 2.357 179.329 176.870 0.170 0.000 1.085 384 L CA 1.231 56.141 54.840 0.117 0.000 0.755 384 L CB -0.790 41.335 42.059 0.111 0.000 0.904 384 L HN 0.460 nan 8.230 nan 0.000 0.435 385 W N 0.842 122.061 121.300 -0.135 0.000 2.358 385 W HA -0.223 4.437 4.660 0.001 0.000 0.303 385 W C 2.262 178.781 176.519 -0.000 0.000 1.208 385 W CA 1.325 58.602 57.345 -0.113 0.000 1.274 385 W CB -0.309 29.002 29.460 -0.248 0.000 1.138 385 W HN -0.020 nan 8.180 nan 0.000 0.515 386 F N 0.565 120.481 119.950 -0.056 0.000 2.075 386 F HA -0.187 4.340 4.527 0.001 0.000 0.297 386 F C 2.379 178.116 175.800 -0.105 0.000 1.113 386 F CA 1.375 59.160 58.000 -0.358 0.000 1.218 386 F CB -1.633 36.978 39.000 -0.648 0.000 0.984 386 F HN -0.172 nan 8.300 nan 0.000 0.472 387 I N -0.216 120.558 120.570 0.339 0.000 2.399 387 I HA -0.307 3.864 4.170 0.000 0.000 0.254 387 I C 2.228 178.499 176.117 0.257 0.000 1.146 387 I CA 1.280 62.816 61.300 0.393 0.000 1.412 387 I CB -0.436 37.808 38.000 0.407 0.000 1.076 387 I HN 0.123 nan 8.210 nan 0.000 0.432 388 R N 0.591 121.196 120.500 0.175 0.000 2.275 388 R HA 0.073 4.413 4.340 0.000 0.000 0.199 388 R C 1.491 177.853 176.300 0.104 0.000 0.989 388 R CA 0.720 56.902 56.100 0.137 0.000 1.016 388 R CB 0.065 30.441 30.300 0.126 0.000 0.918 388 R HN 0.510 nan 8.270 nan 0.000 0.473 389 G N 1.587 110.419 108.800 0.052 0.000 2.143 389 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 389 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 389 G C -0.194 174.676 174.900 -0.050 0.000 0.981 389 G CA -0.078 45.052 45.100 0.050 0.000 0.665 389 G HN 0.368 nan 8.290 nan 0.000 0.528 390 E N -0.018 120.013 120.200 -0.282 0.000 2.390 390 E HA 0.460 4.810 4.350 0.000 0.000 0.261 390 E C 1.287 177.398 176.600 -0.814 0.000 1.076 390 E CA 0.672 56.801 56.400 -0.452 0.000 0.905 390 E CB 0.527 29.921 29.700 -0.510 0.000 0.984 390 E HN 0.481 nan 8.360 nan 0.000 0.427 391 T N -1.731 112.574 114.554 -0.414 0.000 3.192 391 T HA 0.042 4.393 4.350 0.000 0.000 0.295 391 T C 0.014 174.722 174.700 0.014 0.000 0.947 391 T CA -0.604 61.282 62.100 -0.356 0.000 0.916 391 T CB 0.041 68.809 68.868 -0.166 0.000 1.169 391 T HN 0.177 nan 8.240 nan 0.000 0.540 392 N N 1.793 120.591 118.700 0.163 0.000 2.415 392 N HA 0.359 5.099 4.740 0.000 0.000 0.246 392 N C 1.478 177.180 175.510 0.319 0.000 1.078 392 N CA 0.038 53.187 53.050 0.165 0.000 0.942 392 N CB 1.104 39.617 38.487 0.042 0.000 1.140 392 N HN 0.350 nan 8.380 nan 0.000 0.501 393 G N 3.332 112.229 108.800 0.161 0.000 2.448 393 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 393 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 393 G C 1.229 176.083 174.900 -0.076 0.000 1.127 393 G CA 0.411 45.504 45.100 -0.011 0.000 0.766 393 G HN 0.678 nan 8.290 nan 0.000 0.552 394 N N -0.013 118.682 118.700 -0.008 0.000 2.223 394 N HA -0.100 4.641 4.740 0.000 0.000 0.185 394 N C 2.181 177.672 175.510 -0.033 0.000 1.016 394 N CA 1.403 54.447 53.050 -0.009 0.000 0.863 394 N CB -0.109 38.402 38.487 0.039 0.000 0.983 394 N HN 0.197 nan 8.380 nan 0.000 0.429 395 T N 1.255 115.801 114.554 -0.013 0.000 2.720 395 T HA -0.090 4.260 4.350 0.000 0.000 0.268 395 T C 1.911 176.512 174.700 -0.165 0.000 1.037 395 T CA 0.874 62.960 62.100 -0.023 0.000 1.144 395 T CB -0.225 68.712 68.868 0.116 0.000 0.864 395 T HN 0.172 nan 8.240 nan 0.000 0.444 396 L N 0.259 121.262 121.223 -0.366 0.000 2.072 396 L HA 0.043 4.383 4.340 0.000 0.000 0.205 396 L C 2.478 179.203 176.870 -0.240 0.000 1.079 396 L CA 0.940 55.530 54.840 -0.417 0.000 0.752 396 L CB -0.609 41.048 42.059 -0.670 0.000 0.906 396 L HN 0.230 nan 8.230 nan 0.000 0.436 397 L N -0.016 121.096 121.223 -0.185 0.000 2.131 397 L HA -0.196 4.145 4.340 0.000 0.000 0.210 397 L C 2.115 178.933 176.870 -0.087 0.000 1.092 397 L CA 0.830 55.598 54.840 -0.119 0.000 0.759 397 L CB -0.598 41.412 42.059 -0.082 0.000 0.903 397 L HN 0.374 nan 8.230 nan 0.000 0.435 398 N N 0.321 118.976 118.700 -0.074 0.000 2.396 398 N HA -0.105 4.635 4.740 0.000 0.000 0.180 398 N C 1.211 176.688 175.510 -0.054 0.000 1.028 398 N CA 0.993 54.015 53.050 -0.046 0.000 0.893 398 N CB 0.025 38.499 38.487 -0.022 0.000 0.967 398 N HN 0.384 nan 8.380 nan 0.000 0.440 399 K N 0.342 120.692 120.400 -0.082 0.000 2.410 399 K HA 0.120 4.440 4.320 0.000 0.000 0.200 399 K C -0.115 176.427 176.600 -0.095 0.000 1.023 399 K CA -0.186 56.052 56.287 -0.082 0.000 1.149 399 K CB 0.203 32.643 32.500 -0.100 0.000 0.859 399 K HN -0.047 nan 8.250 nan 0.000 0.514 400 N N 0.754 119.396 118.700 -0.097 0.000 2.754 400 N HA -0.156 4.584 4.740 0.000 0.000 0.248 400 N C -1.498 173.934 175.510 -0.131 0.000 1.093 400 N CA 0.367 53.357 53.050 -0.101 0.000 0.699 400 N CB -0.990 37.446 38.487 -0.084 0.000 1.016 400 N HN -0.069 nan 8.380 nan 0.000 0.552 401 V N 1.170 120.989 119.914 -0.159 0.000 2.357 401 V HA 0.328 4.448 4.120 0.000 0.000 0.284 401 V C 1.174 177.155 176.094 -0.188 0.000 1.018 401 V CA -0.443 61.741 62.300 -0.193 0.000 0.841 401 V CB 1.612 33.291 31.823 -0.239 0.000 0.991 401 V HN 0.223 nan 8.190 nan 0.000 0.437 402 R N 3.272 123.668 120.500 -0.174 0.000 2.427 402 R HA 0.354 4.694 4.340 0.000 0.000 0.262 402 R C 1.476 177.680 176.300 -0.160 0.000 0.943 402 R CA -0.095 55.916 56.100 -0.148 0.000 1.081 402 R CB 0.181 30.405 30.300 -0.127 0.000 1.166 402 R HN 0.661 nan 8.270 nan 0.000 0.534 403 I N -0.287 120.165 120.570 -0.197 0.000 2.181 403 I HA -0.296 3.874 4.170 0.000 0.000 0.247 403 I C 1.053 176.975 176.117 -0.324 0.000 1.081 403 I CA 1.890 63.028 61.300 -0.270 0.000 1.340 403 I CB -0.039 37.796 38.000 -0.274 0.000 1.036 403 I HN 0.329 nan 8.210 nan 0.000 0.417 404 W N 0.333 121.500 121.300 -0.221 0.000 3.132 404 W HA 0.160 4.820 4.660 0.000 0.000 0.364 404 W C 2.096 178.503 176.519 -0.186 0.000 1.129 404 W CA -0.319 56.918 57.345 -0.179 0.000 1.815 404 W CB -0.178 29.193 29.460 -0.148 0.000 1.099 404 W HN 0.083 nan 8.180 nan 0.000 0.605 405 E N 1.390 121.580 120.200 -0.017 0.000 2.049 405 E HA -0.259 4.091 4.350 0.000 0.000 0.198 405 E C 2.329 178.886 176.600 -0.072 0.000 1.007 405 E CA 2.249 58.624 56.400 -0.041 0.000 0.809 405 E CB -0.121 29.542 29.700 -0.062 0.000 0.749 405 E HN 0.119 nan 8.360 nan 0.000 0.450 406 A N 0.837 123.583 122.820 -0.122 0.000 2.019 406 A HA -0.170 4.150 4.320 0.000 0.000 0.219 406 A C 1.791 179.160 177.584 -0.359 0.000 1.164 406 A CA 1.527 53.472 52.037 -0.153 0.000 0.644 406 A CB -0.487 18.432 19.000 -0.135 0.000 0.805 406 A HN 0.317 nan 8.150 nan 0.000 0.449 407 N N -0.261 118.141 118.700 -0.498 0.000 2.467 407 N HA -0.017 4.723 4.740 0.000 0.000 0.184 407 N C 1.288 176.557 175.510 -0.403 0.000 1.106 407 N CA 1.003 53.456 53.050 -0.995 0.000 0.892 407 N CB 0.058 38.225 38.487 -0.533 0.000 0.969 407 N HN 0.481 nan 8.380 nan 0.000 0.454 408 G N 0.421 109.155 108.800 -0.110 0.000 3.393 408 G HA2 0.003 3.964 3.960 0.000 0.000 0.255 408 G HA3 0.003 3.964 3.960 0.000 0.000 0.255 408 G C 0.556 175.494 174.900 0.065 0.000 1.097 408 G CA -0.125 44.993 45.100 0.029 0.000 0.780 408 G HN 0.258 nan 8.290 nan 0.000 0.540 409 T N -2.433 112.171 114.554 0.083 0.000 2.849 409 T HA 0.324 4.674 4.350 0.000 0.000 0.284 409 T C 1.499 176.277 174.700 0.129 0.000 1.004 409 T CA -0.437 61.724 62.100 0.102 0.000 1.021 409 T CB 2.123 71.052 68.868 0.101 0.000 1.013 409 T HN 0.030 nan 8.240 nan 0.000 0.527 410 R N 0.932 121.488 120.500 0.093 0.000 2.083 410 R HA -0.111 4.230 4.340 0.000 0.000 0.237 410 R C 2.101 178.451 176.300 0.083 0.000 1.137 410 R CA 2.103 58.252 56.100 0.081 0.000 0.951 410 R CB -0.998 29.342 30.300 0.067 0.000 0.851 410 R HN 0.868 nan 8.270 nan 0.000 0.434 411 E N -0.483 119.771 120.200 0.090 0.000 2.051 411 E HA -0.155 4.196 4.350 0.000 0.000 0.192 411 E C 1.747 178.388 176.600 0.067 0.000 0.991 411 E CA 1.603 58.048 56.400 0.074 0.000 0.799 411 E CB -0.533 29.212 29.700 0.075 0.000 0.748 411 E HN 0.352 nan 8.360 nan 0.000 0.449 412 F N 0.887 120.834 119.950 -0.004 0.000 2.134 412 F HA -0.112 4.415 4.527 0.000 0.000 0.299 412 F C 1.781 177.555 175.800 -0.043 0.000 1.097 412 F CA 1.277 59.270 58.000 -0.013 0.000 1.264 412 F CB -0.086 38.918 39.000 0.007 0.000 1.001 412 F HN -0.058 nan 8.300 nan 0.000 0.479 413 L N -0.270 121.065 121.223 0.186 0.000 2.046 413 L HA -0.219 4.121 4.340 0.000 0.000 0.208 413 L C 2.122 178.870 176.870 -0.203 0.000 1.077 413 L CA 1.402 56.263 54.840 0.035 0.000 0.747 413 L CB -0.863 41.232 42.059 0.059 0.000 0.896 413 L HN 0.067 nan 8.230 nan 0.000 0.432 414 D N 0.104 120.400 120.400 -0.172 0.000 2.144 414 D HA -0.157 4.483 4.640 0.000 0.000 0.199 414 D C 1.829 177.908 176.300 -0.367 0.000 0.984 414 D CA 1.177 54.994 54.000 -0.304 0.000 0.834 414 D CB -0.303 40.530 40.800 0.055 0.000 0.955 414 D HN 0.322 nan 8.370 nan 0.000 0.465 415 N N -0.001 118.544 118.700 -0.258 0.000 2.459 415 N HA -0.027 4.713 4.740 0.000 0.000 0.181 415 N C 1.377 176.687 175.510 -0.334 0.000 1.046 415 N CA 0.355 53.251 53.050 -0.256 0.000 0.904 415 N CB 0.246 38.580 38.487 -0.256 0.000 0.964 415 N HN -0.083 nan 8.380 nan 0.000 0.444 416 R N 0.917 121.174 120.500 -0.406 0.000 2.310 416 R HA 0.120 4.460 4.340 0.000 0.000 0.202 416 R C 0.032 176.131 176.300 -0.335 0.000 0.933 416 R CA 0.193 56.092 56.100 -0.335 0.000 1.054 416 R CB 0.116 30.256 30.300 -0.266 0.000 0.985 416 R HN 0.061 nan 8.270 nan 0.000 0.489 417 K N -0.484 119.594 120.400 -0.536 0.000 3.391 417 K HA -0.163 4.157 4.320 0.000 0.000 0.307 417 K C -0.135 176.003 176.600 -0.771 0.000 1.304 417 K CA 0.646 56.477 56.287 -0.761 0.000 0.904 417 K CB -2.136 30.215 32.500 -0.249 0.000 1.293 417 K HN 0.240 nan 8.250 nan 0.000 0.470 418 L N 1.326 122.173 121.223 -0.628 0.000 2.719 418 L HA 0.235 4.575 4.340 0.000 0.000 0.236 418 L C 1.281 177.959 176.870 -0.319 0.000 1.285 418 L CA -0.490 54.156 54.840 -0.325 0.000 1.222 418 L CB -0.502 41.462 42.059 -0.160 0.000 1.493 418 L HN -0.068 nan 8.230 nan 0.000 0.415 419 F N -0.960 118.933 119.950 -0.095 0.000 2.216 419 F HA -0.139 4.388 4.527 0.001 0.000 0.300 419 F C 2.194 177.822 175.800 -0.287 0.000 1.085 419 F CA 0.961 58.832 58.000 -0.216 0.000 1.326 419 F CB -0.406 38.392 39.000 -0.336 0.000 1.027 419 F HN 0.431 nan 8.300 nan 0.000 0.497 420 H N -0.281 118.888 119.070 0.164 0.000 2.538 420 H HA 0.240 4.797 4.556 0.000 0.000 0.286 420 H C 0.305 175.680 175.328 0.077 0.000 1.035 420 H CA -0.047 56.068 56.048 0.113 0.000 1.169 420 H CB -0.105 29.715 29.762 0.096 0.000 1.417 420 H HN 0.009 nan 8.280 nan 0.000 0.567 421 R N 1.889 122.457 120.500 0.114 0.000 2.346 421 R HA 0.127 4.467 4.340 0.000 0.000 0.311 421 R C -0.197 176.155 176.300 0.086 0.000 0.983 421 R CA -0.513 55.643 56.100 0.094 0.000 0.880 421 R CB 0.764 31.094 30.300 0.050 0.000 1.100 421 R HN 0.206 nan 8.270 nan 0.000 0.453 422 E N 3.027 123.285 120.200 0.097 0.000 2.398 422 E HA 0.088 4.438 4.350 0.000 0.000 0.263 422 E C -0.620 176.027 176.600 0.078 0.000 1.046 422 E CA -0.517 55.940 56.400 0.095 0.000 0.908 422 E CB 0.841 30.613 29.700 0.119 0.000 0.963 422 E HN 0.410 nan 8.360 nan 0.000 0.431 423 V N 5.247 125.207 119.914 0.077 0.000 2.644 423 V HA -0.142 3.978 4.120 0.000 0.000 0.305 423 V C 0.753 176.883 176.094 0.059 0.000 1.053 423 V CA 1.629 63.970 62.300 0.068 0.000 1.186 423 V CB -0.324 31.537 31.823 0.063 0.000 0.895 423 V HN 1.088 nan 8.190 nan 0.000 0.490 424 N N 0.975 119.708 118.700 0.054 0.000 2.909 424 N HA -0.171 4.570 4.740 0.000 0.000 0.242 424 N C 0.102 175.633 175.510 0.035 0.000 0.975 424 N CA 0.927 54.003 53.050 0.043 0.000 0.921 424 N CB -0.478 38.028 38.487 0.032 0.000 1.112 424 N HN 0.852 nan 8.380 nan 0.000 0.581 425 D N 1.295 121.715 120.400 0.033 0.000 2.441 425 D HA 0.190 4.830 4.640 0.000 0.000 0.221 425 D C 0.899 177.204 176.300 0.009 0.000 1.156 425 D CA -0.272 53.740 54.000 0.020 0.000 0.896 425 D CB 0.496 41.322 40.800 0.044 0.000 1.028 425 D HN 0.261 nan 8.370 nan 0.000 0.509 426 L N 3.007 124.214 121.223 -0.026 0.000 2.622 426 L HA 0.156 4.497 4.340 0.000 0.000 0.233 426 L C 1.622 178.354 176.870 -0.230 0.000 1.156 426 L CA 0.405 55.197 54.840 -0.080 0.000 0.866 426 L CB -0.769 41.215 42.059 -0.124 0.000 0.980 426 L HN 0.615 nan 8.230 nan 0.000 0.448 427 G N 0.733 109.324 108.800 -0.349 0.000 2.681 427 G HA2 -0.220 3.741 3.960 0.000 0.000 0.220 427 G HA3 -0.220 3.741 3.960 0.000 0.000 0.220 427 G C -2.473 171.636 174.900 -1.318 0.000 1.353 427 G CA -0.388 44.173 45.100 -0.898 0.000 0.872 427 G HN 0.079 nan 8.290 nan 0.000 0.557 428 P HA 0.280 nan 4.420 nan 0.000 0.235 428 P C 0.679 177.705 177.300 -0.458 0.000 1.765 428 P CA 0.189 62.677 63.100 -1.020 0.000 1.034 428 P CB -0.981 30.187 31.700 -0.885 0.000 1.984 429 I N -2.827 117.480 120.570 -0.439 0.000 3.842 429 I HA 0.259 4.430 4.170 0.000 0.000 0.273 429 I C 1.568 177.426 176.117 -0.432 0.000 1.348 429 I CA -1.122 59.916 61.300 -0.436 0.000 0.948 429 I CB -0.236 37.500 38.000 -0.440 0.000 1.534 429 I HN -0.116 nan 8.210 nan 0.000 0.656 430 Y N 1.606 121.596 120.300 -0.518 0.000 2.012 430 Y HA -0.329 4.221 4.550 0.000 0.000 0.243 430 Y C 2.674 177.987 175.900 -0.978 0.000 1.237 430 Y CA 2.634 60.155 58.100 -0.966 0.000 1.057 430 Y CB -1.771 35.600 38.460 -1.814 0.000 0.866 430 Y HN 0.783 nan 8.280 nan 0.000 0.511 431 G N -0.927 107.487 108.800 -0.645 0.000 2.553 431 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 431 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 431 G C 1.615 176.446 174.900 -0.115 0.000 1.195 431 G CA 1.274 46.148 45.100 -0.377 0.000 0.779 431 G HN 0.420 nan 8.290 nan 0.000 0.577 432 F N 1.451 121.267 119.950 -0.224 0.000 2.095 432 F HA -0.132 4.396 4.527 0.001 0.000 0.298 432 F C 2.982 178.772 175.800 -0.017 0.000 1.104 432 F CA 2.161 60.112 58.000 -0.081 0.000 1.232 432 F CB -0.137 38.751 39.000 -0.188 0.000 0.987 432 F HN 0.113 nan 8.300 nan 0.000 0.475 433 Q N -0.823 118.947 119.800 -0.051 0.000 2.119 433 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 433 Q C 2.136 178.298 176.000 0.270 0.000 0.972 433 Q CA 1.490 57.314 55.803 0.036 0.000 0.847 433 Q CB -0.999 27.805 28.738 0.110 0.000 0.903 433 Q HN 0.538 nan 8.270 nan 0.000 0.433 434 W N 1.163 122.457 121.300 -0.011 0.000 2.402 434 W HA -0.076 4.585 4.660 0.001 0.000 0.286 434 W C 1.888 178.360 176.519 -0.078 0.000 1.221 434 W CA 0.720 58.074 57.345 0.015 0.000 1.257 434 W CB -0.094 29.388 29.460 0.036 0.000 1.120 434 W HN 0.147 nan 8.180 nan 0.000 0.551 435 R N -1.721 118.774 120.500 -0.010 0.000 2.307 435 R HA 0.105 4.446 4.340 0.000 0.000 0.200 435 R C 0.360 176.199 176.300 -0.768 0.000 0.893 435 R CA 0.681 56.558 56.100 -0.372 0.000 1.042 435 R CB -0.463 29.553 30.300 -0.473 0.000 1.059 435 R HN 0.292 nan 8.270 nan 0.000 0.530 436 H N -0.929 117.977 119.070 -0.274 0.000 2.750 436 H HA 0.155 4.711 4.556 0.001 0.000 0.239 436 H C -0.618 174.420 175.328 -0.484 0.000 1.210 436 H CA -0.952 54.826 56.048 -0.450 0.000 0.936 436 H CB -0.207 29.068 29.762 -0.811 0.000 2.074 436 H HN -0.082 nan 8.280 nan 0.000 0.622 437 F N 2.407 122.187 119.950 -0.282 0.000 2.612 437 F HA 0.251 4.779 4.527 0.001 0.000 0.389 437 F C 1.441 177.195 175.800 -0.078 0.000 1.055 437 F CA 2.078 59.987 58.000 -0.152 0.000 1.232 437 F CB 0.328 39.302 39.000 -0.042 0.000 1.044 437 F HN 0.558 nan 8.300 nan 0.000 0.560 438 G N 3.286 112.138 108.800 0.086 0.000 2.284 438 G HA2 -0.093 3.867 3.960 0.000 0.000 0.216 438 G HA3 -0.093 3.867 3.960 0.000 0.000 0.216 438 G C 0.314 175.281 174.900 0.111 0.000 1.009 438 G CA -0.085 45.121 45.100 0.177 0.000 0.625 438 G HN 1.266 nan 8.290 nan 0.000 0.501 439 A N 0.455 123.331 122.820 0.093 0.000 2.346 439 A HA 0.583 4.903 4.320 0.000 0.000 0.252 439 A C 0.352 178.097 177.584 0.268 0.000 1.089 439 A CA 0.159 52.300 52.037 0.172 0.000 0.797 439 A CB 0.269 19.368 19.000 0.165 0.000 1.047 439 A HN 0.251 nan 8.150 nan 0.000 0.494 440 E N 0.442 120.780 120.200 0.230 0.000 2.194 440 E HA 0.165 4.515 4.350 0.000 0.000 0.284 440 E C -1.139 175.576 176.600 0.192 0.000 1.035 440 E CA 0.086 56.593 56.400 0.178 0.000 0.836 440 E CB 0.780 30.550 29.700 0.116 0.000 1.070 440 E HN 0.506 nan 8.360 nan 0.000 0.401 441 Y N 2.605 122.836 120.300 -0.116 0.000 2.359 441 Y HA -0.021 4.530 4.550 0.000 0.000 0.330 441 Y C 1.471 177.319 175.900 -0.087 0.000 1.143 441 Y CA 0.669 58.533 58.100 -0.394 0.000 1.318 441 Y CB 0.732 38.733 38.460 -0.764 0.000 1.234 441 Y HN 0.534 nan 8.280 nan 0.000 0.522 442 T N 0.992 115.273 114.554 -0.456 0.000 3.499 442 T HA 0.300 4.650 4.350 0.000 0.000 0.227 442 T C -0.284 174.181 174.700 -0.392 0.000 0.946 442 T CA 0.429 62.373 62.100 -0.261 0.000 1.368 442 T CB -0.097 68.671 68.868 -0.167 0.000 1.227 442 T HN 0.689 nan 8.240 nan 0.000 0.398 443 N N 0.140 118.530 118.700 -0.517 0.000 2.708 443 N HA 0.340 5.080 4.740 0.000 0.000 0.257 443 N C 0.665 175.984 175.510 -0.318 0.000 1.373 443 N CA -0.715 52.151 53.050 -0.308 0.000 0.843 443 N CB 0.964 39.422 38.487 -0.049 0.000 1.503 443 N HN 0.422 nan 8.380 nan 0.000 0.504 444 M N -1.838 117.674 119.600 -0.148 0.000 2.629 444 M HA 0.039 4.519 4.480 0.000 0.000 0.257 444 M C -0.255 175.883 176.300 -0.269 0.000 1.071 444 M CA 1.253 56.455 55.300 -0.163 0.000 1.077 444 M CB -0.532 31.926 32.600 -0.237 0.000 1.423 444 M HN 0.557 nan 8.290 nan 0.000 0.508 445 Y N 0.174 120.446 120.300 -0.047 0.000 2.449 445 Y HA 0.302 4.852 4.550 0.001 0.000 0.254 445 Y C 0.720 176.529 175.900 -0.151 0.000 1.140 445 Y CA -0.751 57.312 58.100 -0.062 0.000 1.272 445 Y CB -0.177 38.252 38.460 -0.052 0.000 1.114 445 Y HN 0.234 nan 8.280 nan 0.000 0.525 446 D N 1.018 121.313 120.400 -0.175 0.000 2.382 446 D HA -0.070 4.570 4.640 0.000 0.000 0.240 446 D C -0.288 175.677 176.300 -0.559 0.000 1.146 446 D CA 0.170 53.890 54.000 -0.468 0.000 0.897 446 D CB 0.500 40.783 40.800 -0.861 0.000 1.197 446 D HN 0.073 nan 8.370 nan 0.000 0.432 447 N N 3.294 121.719 118.700 -0.458 0.000 2.485 447 N HA -0.006 4.735 4.740 0.000 0.000 0.243 447 N C -0.689 174.590 175.510 -0.386 0.000 0.987 447 N CA -0.231 52.649 53.050 -0.284 0.000 0.940 447 N CB 0.166 38.578 38.487 -0.125 0.000 1.122 447 N HN 0.342 nan 8.380 nan 0.000 0.509 448 Y N 1.253 121.443 120.300 -0.183 0.000 2.596 448 Y HA 0.163 4.713 4.550 0.001 0.000 0.316 448 Y C 0.785 176.573 175.900 -0.186 0.000 1.156 448 Y CA -0.449 57.467 58.100 -0.307 0.000 1.300 448 Y CB -0.316 37.716 38.460 -0.714 0.000 1.130 448 Y HN 0.503 nan 8.280 nan 0.000 0.518 449 E N 1.836 122.081 120.200 0.074 0.000 2.480 449 E HA -0.091 4.259 4.350 0.000 0.000 0.258 449 E C 0.264 176.953 176.600 0.149 0.000 0.984 449 E CA 0.420 56.916 56.400 0.160 0.000 0.930 449 E CB 0.042 29.800 29.700 0.097 0.000 0.936 449 E HN 0.367 nan 8.360 nan 0.000 0.466 450 N N 2.785 121.597 118.700 0.186 0.000 2.741 450 N HA -0.172 4.568 4.740 0.000 0.000 0.250 450 N C -1.326 174.271 175.510 0.145 0.000 1.115 450 N CA 0.944 54.077 53.050 0.137 0.000 0.724 450 N CB -0.621 37.919 38.487 0.088 0.000 1.090 450 N HN 0.465 nan 8.380 nan 0.000 0.558 451 K N 0.744 121.274 120.400 0.217 0.000 2.345 451 K HA 0.638 4.958 4.320 0.000 0.000 0.255 451 K C 0.987 177.716 176.600 0.215 0.000 0.934 451 K CA 0.286 56.689 56.287 0.193 0.000 0.801 451 K CB 2.000 34.619 32.500 0.198 0.000 1.137 451 K HN 0.316 nan 8.250 nan 0.000 0.424 452 G N 0.606 109.488 108.800 0.138 0.000 2.855 452 G HA2 -0.239 3.721 3.960 0.000 0.000 0.352 452 G HA3 -0.239 3.721 3.960 0.000 0.000 0.352 452 G C -0.723 174.227 174.900 0.083 0.000 1.415 452 G CA -0.769 44.394 45.100 0.106 0.000 0.871 452 G HN 0.327 nan 8.290 nan 0.000 0.543 453 V N 0.980 120.940 119.914 0.077 0.000 2.432 453 V HA 0.390 4.510 4.120 0.000 0.000 0.275 453 V C 0.352 176.438 176.094 -0.014 0.000 1.043 453 V CA 0.100 62.418 62.300 0.031 0.000 0.925 453 V CB 1.697 33.525 31.823 0.008 0.000 0.985 453 V HN 0.767 nan 8.190 nan 0.000 0.466 454 D N 4.002 124.379 120.400 -0.037 0.000 2.483 454 D HA 0.165 4.805 4.640 0.000 0.000 0.220 454 D C 1.141 177.424 176.300 -0.027 0.000 1.173 454 D CA 0.089 54.049 54.000 -0.067 0.000 0.964 454 D CB 0.935 41.698 40.800 -0.061 0.000 1.046 454 D HN 0.602 nan 8.370 nan 0.000 0.517 455 Q N 1.519 121.313 119.800 -0.011 0.000 2.061 455 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 455 Q C 1.785 177.771 176.000 -0.024 0.000 0.984 455 Q CA 0.914 56.707 55.803 -0.018 0.000 0.846 455 Q CB 0.088 28.823 28.738 -0.005 0.000 0.902 455 Q HN 0.415 nan 8.270 nan 0.000 0.421 456 L N 1.473 122.691 121.223 -0.008 0.000 1.997 456 L HA -0.260 4.080 4.340 0.000 0.000 0.216 456 L C 2.088 178.951 176.870 -0.012 0.000 1.074 456 L CA 1.925 56.762 54.840 -0.005 0.000 0.763 456 L CB -0.404 41.708 42.059 0.089 0.000 0.890 456 L HN 0.040 nan 8.230 nan 0.000 0.434 457 K N -0.353 120.046 120.400 -0.002 0.000 2.032 457 K HA -0.162 4.158 4.320 0.000 0.000 0.209 457 K C 1.974 178.558 176.600 -0.027 0.000 1.048 457 K CA 1.600 57.882 56.287 -0.010 0.000 0.927 457 K CB -0.733 31.765 32.500 -0.004 0.000 0.712 457 K HN 0.427 nan 8.250 nan 0.000 0.441 458 N N 1.397 120.081 118.700 -0.026 0.000 2.069 458 N HA -0.170 4.571 4.740 0.000 0.000 0.191 458 N C 1.944 177.432 175.510 -0.037 0.000 1.031 458 N CA 1.512 54.545 53.050 -0.028 0.000 0.852 458 N CB -0.446 38.025 38.487 -0.026 0.000 1.018 458 N HN 0.439 nan 8.380 nan 0.000 0.423 459 I N -2.080 118.463 120.570 -0.044 0.000 2.439 459 I HA -0.031 4.140 4.170 0.000 0.000 0.251 459 I C 1.851 177.893 176.117 -0.125 0.000 1.139 459 I CA 1.024 62.289 61.300 -0.058 0.000 1.438 459 I CB -0.307 37.675 38.000 -0.030 0.000 1.085 459 I HN -0.060 nan 8.210 nan 0.000 0.427 460 I N 1.804 122.297 120.570 -0.128 0.000 2.394 460 I HA -0.201 3.970 4.170 0.000 0.000 0.251 460 I C 2.151 178.208 176.117 -0.101 0.000 1.136 460 I CA 1.120 62.333 61.300 -0.144 0.000 1.425 460 I CB -0.525 37.412 38.000 -0.105 0.000 1.079 460 I HN 0.343 nan 8.210 nan 0.000 0.425 461 N N 0.547 119.205 118.700 -0.069 0.000 2.300 461 N HA -0.017 4.723 4.740 0.000 0.000 0.179 461 N C 1.962 177.443 175.510 -0.049 0.000 1.016 461 N CA 0.976 53.995 53.050 -0.051 0.000 0.876 461 N CB -0.026 38.440 38.487 -0.035 0.000 0.979 461 N HN 0.309 nan 8.380 nan 0.000 0.432 462 L N 0.739 121.933 121.223 -0.048 0.000 2.056 462 L HA -0.035 4.305 4.340 0.000 0.000 0.207 462 L C 2.123 178.964 176.870 -0.047 0.000 1.078 462 L CA 0.760 55.579 54.840 -0.036 0.000 0.749 462 L CB -0.250 41.798 42.059 -0.019 0.000 0.901 462 L HN 0.080 nan 8.230 nan 0.000 0.433 463 I N -0.358 120.166 120.570 -0.076 0.000 2.286 463 I HA -0.299 3.871 4.170 0.000 0.000 0.248 463 I C 2.455 178.523 176.117 -0.082 0.000 1.115 463 I CA 1.380 62.625 61.300 -0.093 0.000 1.392 463 I CB -0.191 37.710 38.000 -0.164 0.000 1.065 463 I HN 0.217 nan 8.210 nan 0.000 0.418 464 K N 0.446 120.800 120.400 -0.077 0.000 2.031 464 K HA -0.065 4.255 4.320 0.000 0.000 0.205 464 K C 1.743 178.313 176.600 -0.051 0.000 1.049 464 K CA 1.266 57.515 56.287 -0.064 0.000 0.939 464 K CB -0.071 32.394 32.500 -0.059 0.000 0.717 464 K HN 0.305 nan 8.250 nan 0.000 0.438 465 N N 0.305 118.979 118.700 -0.044 0.000 2.432 465 N HA -0.072 4.669 4.740 0.000 0.000 0.174 465 N C 0.002 175.494 175.510 -0.030 0.000 1.037 465 N CA 0.835 53.865 53.050 -0.034 0.000 0.892 465 N CB 0.357 38.827 38.487 -0.028 0.000 1.049 465 N HN 0.060 nan 8.380 nan 0.000 0.442 466 D N 0.762 121.144 120.400 -0.030 0.000 2.739 466 D HA 0.191 4.831 4.640 0.000 0.000 0.335 466 D C -1.780 174.505 176.300 -0.026 0.000 1.216 466 D CA -1.947 52.039 54.000 -0.024 0.000 0.808 466 D CB 0.800 41.591 40.800 -0.016 0.000 1.121 466 D HN -0.011 nan 8.370 nan 0.000 0.499 467 P HA -0.159 nan 4.420 nan 0.000 0.220 467 P C 1.059 178.327 177.300 -0.054 0.000 1.144 467 P CA 1.155 64.224 63.100 -0.051 0.000 0.800 467 P CB -0.042 31.618 31.700 -0.066 0.000 0.772 468 T N -4.684 109.849 114.554 -0.035 0.000 3.129 468 T HA 0.078 4.428 4.350 0.000 0.000 0.251 468 T C 1.043 175.744 174.700 0.002 0.000 1.117 468 T CA -0.192 61.892 62.100 -0.026 0.000 1.034 468 T CB -0.715 68.148 68.868 -0.008 0.000 0.968 468 T HN 0.048 nan 8.240 nan 0.000 0.526 469 S N 1.298 117.001 115.700 0.005 0.000 2.558 469 S HA 0.088 4.558 4.470 0.000 0.000 0.287 469 S C 0.790 175.417 174.600 0.046 0.000 1.321 469 S CA -0.346 57.867 58.200 0.021 0.000 1.048 469 S CB 0.269 63.479 63.200 0.016 0.000 0.844 469 S HN 0.567 nan 8.310 nan 0.000 0.512 470 R N 2.333 122.861 120.500 0.047 0.000 2.652 470 R HA 0.264 4.605 4.340 0.000 0.000 0.372 470 R C 0.508 176.836 176.300 0.047 0.000 1.104 470 R CA -0.107 56.030 56.100 0.062 0.000 1.072 470 R CB 0.346 30.678 30.300 0.054 0.000 1.367 470 R HN 0.559 nan 8.270 nan 0.000 0.577 471 R N 0.408 120.934 120.500 0.043 0.000 2.600 471 R HA 0.305 4.646 4.340 0.000 0.000 0.392 471 R C -0.069 176.259 176.300 0.046 0.000 1.032 471 R CA -0.144 55.975 56.100 0.032 0.000 1.139 471 R CB 0.759 31.067 30.300 0.015 0.000 1.400 471 R HN 0.064 nan 8.270 nan 0.000 0.566 472 I N 2.547 123.166 120.570 0.082 0.000 2.270 472 I HA 0.103 4.273 4.170 0.000 0.000 0.300 472 I C -0.787 175.432 176.117 0.170 0.000 1.186 472 I CA 0.030 61.408 61.300 0.130 0.000 1.431 472 I CB -0.065 38.044 38.000 0.181 0.000 1.485 472 I HN -0.100 nan 8.210 nan 0.000 0.650 473 L N 5.860 127.147 121.223 0.107 0.000 2.370 473 L HA 0.558 4.898 4.340 0.000 0.000 0.266 473 L C -0.690 176.228 176.870 0.080 0.000 1.002 473 L CA -0.636 54.254 54.840 0.084 0.000 0.818 473 L CB 2.065 44.143 42.059 0.033 0.000 1.325 473 L HN 0.270 nan 8.230 nan 0.000 0.418 474 L N 2.273 123.548 121.223 0.088 0.000 2.342 474 L HA 0.586 4.927 4.340 0.000 0.000 0.276 474 L C -1.105 175.841 176.870 0.127 0.000 0.997 474 L CA -0.127 54.741 54.840 0.047 0.000 0.838 474 L CB 1.295 43.336 42.059 -0.029 0.000 1.224 474 L HN 0.721 nan 8.230 nan 0.000 0.416 475 C N 4.316 123.714 119.300 0.163 0.000 2.298 475 C HA 0.777 5.237 4.460 0.000 0.000 0.323 475 C C 1.388 176.659 174.990 0.469 0.000 1.284 475 C CA 0.022 59.208 59.018 0.280 0.000 1.577 475 C CB 0.411 28.264 27.740 0.189 0.000 2.249 475 C HN 0.991 nan 8.230 nan 0.000 0.497 476 A N 5.082 128.211 122.820 0.515 0.000 2.169 476 A HA 0.157 4.477 4.320 0.000 0.000 0.210 476 A C 1.042 178.819 177.584 0.320 0.000 1.168 476 A CA -0.144 52.156 52.037 0.439 0.000 0.813 476 A CB -0.141 19.109 19.000 0.417 0.000 0.861 476 A HN 0.930 nan 8.150 nan 0.000 0.481 477 W N 2.719 124.135 121.300 0.194 0.000 2.081 477 W HA 0.175 4.835 4.660 0.001 0.000 0.433 477 W C -0.471 176.150 176.519 0.170 0.000 0.876 477 W CA -0.505 56.916 57.345 0.126 0.000 1.631 477 W CB -0.065 29.468 29.460 0.123 0.000 1.757 477 W HN 0.236 nan 8.180 nan 0.000 0.298 478 N N 3.876 122.522 118.700 -0.091 0.000 2.482 478 N HA -0.005 4.735 4.740 0.000 0.000 0.242 478 N C 0.975 176.271 175.510 -0.356 0.000 1.100 478 N CA 0.088 52.995 53.050 -0.239 0.000 0.946 478 N CB 0.974 38.992 38.487 -0.781 0.000 1.227 478 N HN 0.175 nan 8.380 nan 0.000 0.508 479 V N 3.908 123.689 119.914 -0.222 0.000 2.363 479 V HA -0.282 3.838 4.120 0.000 0.000 0.254 479 V C 2.414 178.388 176.094 -0.201 0.000 1.074 479 V CA 1.877 64.034 62.300 -0.239 0.000 1.069 479 V CB -0.427 31.404 31.823 0.014 0.000 0.659 479 V HN 0.672 nan 8.190 nan 0.000 0.455 480 K N -0.389 119.921 120.400 -0.150 0.000 2.155 480 K HA -0.152 4.169 4.320 0.000 0.000 0.203 480 K C 1.394 177.892 176.600 -0.170 0.000 1.052 480 K CA 1.523 57.736 56.287 -0.122 0.000 0.948 480 K CB -0.047 32.409 32.500 -0.074 0.000 0.728 480 K HN 0.451 nan 8.250 nan 0.000 0.448 481 D N 0.688 120.939 120.400 -0.248 0.000 2.339 481 D HA 0.014 4.654 4.640 0.000 0.000 0.217 481 D C 1.652 177.775 176.300 -0.295 0.000 1.050 481 D CA 0.114 53.960 54.000 -0.257 0.000 0.856 481 D CB 0.190 40.819 40.800 -0.284 0.000 0.922 481 D HN 0.183 nan 8.370 nan 0.000 0.518 482 L N 0.870 121.884 121.223 -0.349 0.000 1.991 482 L HA -0.236 4.104 4.340 0.000 0.000 0.221 482 L C 1.579 178.298 176.870 -0.252 0.000 1.079 482 L CA 1.424 56.033 54.840 -0.385 0.000 0.778 482 L CB -0.401 41.369 42.059 -0.480 0.000 0.893 482 L HN -0.004 nan 8.230 nan 0.000 0.437 483 D N -0.612 119.675 120.400 -0.189 0.000 2.350 483 D HA -0.140 4.500 4.640 0.000 0.000 0.216 483 D C 2.069 178.287 176.300 -0.137 0.000 0.968 483 D CA 0.837 54.756 54.000 -0.136 0.000 0.894 483 D CB -0.019 40.722 40.800 -0.099 0.000 0.909 483 D HN 0.520 nan 8.370 nan 0.000 0.520 484 Q N -0.663 119.033 119.800 -0.172 0.000 2.392 484 Q HA 0.178 4.518 4.340 0.000 0.000 0.203 484 Q C 0.481 176.339 176.000 -0.238 0.000 0.917 484 Q CA 0.100 55.791 55.803 -0.187 0.000 0.939 484 Q CB 0.464 29.076 28.738 -0.210 0.000 1.063 484 Q HN 0.264 nan 8.270 nan 0.000 0.516 485 M N -0.635 118.831 119.600 -0.224 0.000 2.314 485 M HA 0.306 4.786 4.480 0.000 0.000 0.342 485 M C 1.095 177.367 176.300 -0.047 0.000 1.171 485 M CA -0.339 54.840 55.300 -0.202 0.000 1.098 485 M CB 1.051 33.525 32.600 -0.210 0.000 1.559 485 M HN 0.022 nan 8.290 nan 0.000 0.459 486 A N 3.335 126.180 122.820 0.042 0.000 1.917 486 A HA -0.018 4.302 4.320 0.000 0.000 0.219 486 A C 0.736 178.532 177.584 0.353 0.000 1.182 486 A CA 1.543 53.731 52.037 0.253 0.000 0.633 486 A CB -0.486 18.673 19.000 0.265 0.000 0.819 486 A HN 0.809 nan 8.150 nan 0.000 0.448 487 L N -5.572 115.797 121.223 0.243 0.000 2.556 487 L HA 0.623 4.963 4.340 0.000 0.000 0.257 487 L C -3.417 173.520 176.870 0.110 0.000 0.955 487 L CA -2.307 52.659 54.840 0.210 0.000 0.850 487 L CB 1.508 43.740 42.059 0.289 0.000 1.398 487 L HN -0.219 nan 8.230 nan 0.000 0.412 488 P HA 0.201 nan 4.420 nan 0.000 0.267 488 P C -2.515 174.867 177.300 0.137 0.000 1.200 488 P CA -0.558 62.551 63.100 0.015 0.000 0.772 488 P CB -0.079 31.670 31.700 0.081 0.000 0.855 489 P HA -0.012 nan 4.420 nan 0.000 0.268 489 P C 0.068 177.545 177.300 0.296 0.000 1.204 489 P CA 0.148 63.294 63.100 0.076 0.000 0.768 489 P CB 0.565 32.182 31.700 -0.138 0.000 0.842 490 C N 1.847 121.260 119.300 0.189 0.000 2.485 490 C HA 0.002 4.462 4.460 0.000 0.000 0.277 490 C C 1.140 176.163 174.990 0.055 0.000 1.376 490 C CA 0.459 59.503 59.018 0.043 0.000 1.759 490 C CB -1.635 26.020 27.740 -0.142 0.000 1.970 490 C HN 0.633 nan 8.230 nan 0.000 0.509 491 H N 0.517 119.872 119.070 0.474 0.000 2.724 491 H HA 0.229 4.785 4.556 0.000 0.000 0.278 491 H C 1.034 176.622 175.328 0.433 0.000 1.159 491 H CA -0.742 55.527 56.048 0.367 0.000 1.254 491 H CB 0.443 30.406 29.762 0.335 0.000 1.412 491 H HN 0.063 nan 8.280 nan 0.000 0.488 492 I N 2.264 123.083 120.570 0.416 0.000 2.113 492 I HA -0.169 4.001 4.170 0.000 0.000 0.238 492 I C 0.784 177.106 176.117 0.342 0.000 1.070 492 I CA 1.343 62.852 61.300 0.347 0.000 1.332 492 I CB -0.674 37.431 38.000 0.175 0.000 1.044 492 I HN 0.445 nan 8.210 nan 0.000 0.402 493 L N -2.887 118.499 121.223 0.270 0.000 2.600 493 L HA 0.615 4.956 4.340 0.000 0.000 0.257 493 L C -1.295 175.650 176.870 0.124 0.000 1.048 493 L CA -1.006 53.958 54.840 0.207 0.000 0.869 493 L CB 1.995 44.125 42.059 0.118 0.000 1.482 493 L HN -0.174 nan 8.230 nan 0.000 0.408 494 C N 0.705 120.048 119.300 0.072 0.000 2.482 494 C HA 0.758 5.218 4.460 0.000 0.000 0.317 494 C C -0.586 174.281 174.990 -0.205 0.000 1.197 494 C CA -0.245 58.725 59.018 -0.080 0.000 1.432 494 C CB 1.450 29.187 27.740 -0.004 0.000 2.062 494 C HN 0.859 nan 8.230 nan 0.000 0.471 495 Q N 2.134 121.751 119.800 -0.305 0.000 2.353 495 Q HA 0.692 5.032 4.340 0.000 0.000 0.268 495 Q C -1.633 174.137 176.000 -0.383 0.000 1.045 495 Q CA -0.345 55.331 55.803 -0.212 0.000 0.811 495 Q CB 1.274 29.970 28.738 -0.070 0.000 1.305 495 Q HN 0.652 nan 8.270 nan 0.000 0.447 496 F N 1.919 121.924 119.950 0.091 0.000 2.483 496 F HA 0.499 5.026 4.527 0.000 0.000 0.329 496 F C -0.723 175.178 175.800 0.168 0.000 1.064 496 F CA -0.597 57.467 58.000 0.107 0.000 0.986 496 F CB 1.258 40.286 39.000 0.047 0.000 1.218 496 F HN 0.486 nan 8.300 nan 0.000 0.484 497 Y N 0.975 121.410 120.300 0.224 0.000 2.433 497 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 497 Y C -1.824 174.163 175.900 0.146 0.000 1.026 497 Y CA -1.154 57.029 58.100 0.138 0.000 1.037 497 Y CB 1.604 40.115 38.460 0.086 0.000 1.245 497 Y HN 0.325 nan 8.280 nan 0.000 0.443 498 V N 7.370 127.050 119.914 -0.391 0.000 2.444 498 V HA 0.492 4.613 4.120 0.000 0.000 0.294 498 V C -1.357 174.538 176.094 -0.333 0.000 1.022 498 V CA -0.782 61.361 62.300 -0.261 0.000 0.850 498 V CB 1.414 33.157 31.823 -0.134 0.000 0.992 498 V HN 0.607 nan 8.190 nan 0.000 0.426 499 F N 3.784 123.540 119.950 -0.323 0.000 2.574 499 F HA 0.569 5.096 4.527 0.001 0.000 0.313 499 F C 0.136 175.885 175.800 -0.085 0.000 1.130 499 F CA -1.005 56.868 58.000 -0.211 0.000 0.936 499 F CB 1.657 40.583 39.000 -0.125 0.000 1.219 499 F HN 0.679 nan 8.300 nan 0.000 0.445 500 D N 4.619 124.464 120.400 -0.925 0.000 2.755 500 D HA -0.140 4.500 4.640 0.000 0.000 0.227 500 D C 1.154 177.237 176.300 -0.362 0.000 1.211 500 D CA 2.110 55.659 54.000 -0.751 0.000 0.663 500 D CB -0.911 39.220 40.800 -1.114 0.000 0.983 500 D HN 1.491 nan 8.370 nan 0.000 0.407 501 G N 0.267 108.927 108.800 -0.234 0.000 2.166 501 G HA2 -0.369 3.592 3.960 0.000 0.000 0.260 501 G HA3 -0.369 3.592 3.960 0.000 0.000 0.260 501 G C 0.304 175.144 174.900 -0.100 0.000 0.986 501 G CA 0.856 45.871 45.100 -0.142 0.000 0.683 501 G HN 0.623 nan 8.290 nan 0.000 0.527 502 K N -0.778 119.571 120.400 -0.086 0.000 2.259 502 K HA 0.729 5.050 4.320 0.000 0.000 0.252 502 K C -0.771 175.846 176.600 0.028 0.000 0.936 502 K CA -1.042 55.236 56.287 -0.015 0.000 0.810 502 K CB 2.374 34.891 32.500 0.027 0.000 1.143 502 K HN 0.114 nan 8.250 nan 0.000 0.427 503 L N 1.246 122.495 121.223 0.043 0.000 2.333 503 L HA 0.453 4.794 4.340 0.000 0.000 0.280 503 L C -1.028 175.948 176.870 0.176 0.000 1.004 503 L CA 0.150 55.049 54.840 0.097 0.000 0.820 503 L CB 1.890 43.971 42.059 0.038 0.000 1.247 503 L HN 0.539 nan 8.230 nan 0.000 0.416 504 S N 3.132 119.001 115.700 0.280 0.000 2.607 504 S HA 0.712 5.182 4.470 0.000 0.000 0.303 504 S C -1.373 173.401 174.600 0.289 0.000 1.086 504 S CA -0.585 57.778 58.200 0.270 0.000 0.995 504 S CB 1.663 65.021 63.200 0.262 0.000 1.084 504 S HN 0.824 nan 8.310 nan 0.000 0.507 505 C N 2.880 122.302 119.300 0.204 0.000 2.609 505 C HA 0.693 5.153 4.460 0.000 0.000 0.313 505 C C -1.147 173.839 174.990 -0.007 0.000 1.175 505 C CA -0.684 58.357 59.018 0.039 0.000 1.434 505 C CB -0.563 27.268 27.740 0.152 0.000 2.005 505 C HN 0.875 nan 8.230 nan 0.000 0.471 506 I N 6.598 127.083 120.570 -0.141 0.000 2.378 506 I HA 0.447 4.618 4.170 0.000 0.000 0.291 506 I C -0.188 175.865 176.117 -0.107 0.000 0.992 506 I CA -0.188 61.028 61.300 -0.140 0.000 1.154 506 I CB 1.583 39.517 38.000 -0.112 0.000 1.315 506 I HN 0.570 nan 8.210 nan 0.000 0.448 507 M N 7.952 127.489 119.600 -0.105 0.000 2.321 507 M HA 0.328 4.808 4.480 0.000 0.000 0.315 507 M C -1.999 174.293 176.300 -0.014 0.000 1.052 507 M CA -0.645 54.598 55.300 -0.095 0.000 0.936 507 M CB 1.810 34.261 32.600 -0.248 0.000 1.639 507 M HN 0.511 nan 8.290 nan 0.000 0.433 508 Y N 3.857 124.126 120.300 -0.053 0.000 2.331 508 Y HA 0.418 4.968 4.550 0.001 0.000 0.338 508 Y C -0.789 175.156 175.900 0.075 0.000 0.976 508 Y CA -0.170 57.933 58.100 0.005 0.000 1.137 508 Y CB 1.036 39.478 38.460 -0.030 0.000 1.172 508 Y HN 0.696 nan 8.280 nan 0.000 0.478 509 Q N 6.414 126.083 119.800 -0.218 0.000 2.325 509 Q HA 0.274 4.614 4.340 0.000 0.000 0.262 509 Q C 0.840 176.744 176.000 -0.159 0.000 0.968 509 Q CA -0.657 55.163 55.803 0.028 0.000 0.877 509 Q CB 1.036 29.929 28.738 0.259 0.000 1.253 509 Q HN 0.969 nan 8.270 nan 0.000 0.448 510 R N 1.257 121.805 120.500 0.080 0.000 2.090 510 R HA 0.111 4.452 4.340 0.000 0.000 0.228 510 R C 0.387 176.762 176.300 0.126 0.000 1.110 510 R CA 0.587 56.758 56.100 0.118 0.000 0.973 510 R CB 0.271 30.625 30.300 0.089 0.000 0.869 510 R HN 0.279 nan 8.270 nan 0.000 0.440 511 S N -0.236 115.553 115.700 0.149 0.000 2.557 511 S HA 0.527 4.998 4.470 0.000 0.000 0.291 511 S C -1.453 173.241 174.600 0.157 0.000 1.116 511 S CA -0.847 57.486 58.200 0.222 0.000 0.992 511 S CB 1.592 64.953 63.200 0.269 0.000 1.028 511 S HN 0.375 nan 8.310 nan 0.000 0.484 512 C N 3.610 122.910 119.300 -0.001 0.000 2.432 512 C HA 0.496 4.956 4.460 0.000 0.000 0.334 512 C C -0.522 174.172 174.990 -0.493 0.000 1.155 512 C CA -1.174 57.778 59.018 -0.110 0.000 1.335 512 C CB 0.414 28.115 27.740 -0.065 0.000 1.964 512 C HN 0.912 nan 8.230 nan 0.000 0.444 513 D N 2.877 123.180 120.400 -0.161 0.000 2.422 513 D HA 0.185 4.826 4.640 0.000 0.000 0.227 513 D C 1.160 177.493 176.300 0.055 0.000 1.190 513 D CA -0.428 53.524 54.000 -0.080 0.000 0.905 513 D CB 0.472 41.452 40.800 0.300 0.000 1.034 513 D HN 0.339 nan 8.370 nan 0.000 0.507 514 L N 3.505 124.704 121.223 -0.040 0.000 2.043 514 L HA -0.086 4.254 4.340 0.000 0.000 0.212 514 L C 2.187 179.205 176.870 0.246 0.000 1.075 514 L CA 2.102 56.993 54.840 0.085 0.000 0.752 514 L CB -1.370 40.643 42.059 -0.078 0.000 0.891 514 L HN 0.625 nan 8.230 nan 0.000 0.432 515 G N -1.422 107.547 108.800 0.283 0.000 2.408 515 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 515 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 515 G C 1.726 176.740 174.900 0.190 0.000 1.150 515 G CA 0.588 45.875 45.100 0.312 0.000 0.776 515 G HN 0.347 nan 8.290 nan 0.000 0.542 516 L N -1.079 120.306 121.223 0.270 0.000 2.600 516 L HA 0.291 4.632 4.340 0.000 0.000 0.213 516 L C 2.886 179.940 176.870 0.307 0.000 1.045 516 L CA 0.693 55.672 54.840 0.232 0.000 0.863 516 L CB 0.058 42.276 42.059 0.265 0.000 1.189 516 L HN 0.265 nan 8.230 nan 0.000 0.484 517 G N -0.242 108.746 108.800 0.313 0.000 2.404 517 G HA2 -0.127 3.833 3.960 0.000 0.000 0.213 517 G HA3 -0.127 3.833 3.960 0.000 0.000 0.213 517 G C 1.497 176.586 174.900 0.316 0.000 1.189 517 G CA 0.768 46.073 45.100 0.341 0.000 0.796 517 G HN 0.059 nan 8.290 nan 0.000 0.532 518 V N 2.390 122.462 119.914 0.264 0.000 2.277 518 V HA -0.190 3.931 4.120 0.000 0.000 0.253 518 V C 0.437 176.597 176.094 0.111 0.000 1.067 518 V CA 2.574 65.031 62.300 0.262 0.000 1.047 518 V CB -1.332 30.660 31.823 0.282 0.000 0.649 518 V HN 0.296 nan 8.190 nan 0.000 0.447 519 P HA -0.165 nan 4.420 nan 0.000 0.216 519 P C 1.585 178.724 177.300 -0.268 0.000 1.157 519 P CA 1.710 64.592 63.100 -0.363 0.000 0.880 519 P CB -0.148 31.246 31.700 -0.509 0.000 0.791 520 F N -0.582 119.357 119.950 -0.019 0.000 2.206 520 F HA -0.089 4.438 4.527 0.000 0.000 0.298 520 F C 2.038 177.836 175.800 -0.003 0.000 1.090 520 F CA 1.353 59.344 58.000 -0.016 0.000 1.323 520 F CB -1.580 37.429 39.000 0.014 0.000 1.028 520 F HN -0.049 nan 8.300 nan 0.000 0.492 521 N N 0.508 119.363 118.700 0.257 0.000 2.120 521 N HA -0.174 4.566 4.740 0.000 0.000 0.188 521 N C 1.880 177.456 175.510 0.111 0.000 1.024 521 N CA 1.293 54.457 53.050 0.190 0.000 0.852 521 N CB -0.287 38.358 38.487 0.264 0.000 1.003 521 N HN 0.197 nan 8.380 nan 0.000 0.424 522 I N 1.152 121.785 120.570 0.105 0.000 2.226 522 I HA -0.264 3.906 4.170 0.000 0.000 0.245 522 I C 2.502 178.457 176.117 -0.270 0.000 1.100 522 I CA 0.858 62.176 61.300 0.029 0.000 1.374 522 I CB -0.321 37.649 38.000 -0.050 0.000 1.057 522 I HN 0.189 nan 8.210 nan 0.000 0.413 523 A N -0.090 122.596 122.820 -0.224 0.000 1.873 523 A HA -0.179 4.142 4.320 0.000 0.000 0.215 523 A C 2.482 180.020 177.584 -0.077 0.000 1.186 523 A CA 2.001 53.919 52.037 -0.198 0.000 0.616 523 A CB -0.810 18.165 19.000 -0.040 0.000 0.823 523 A HN 0.340 nan 8.150 nan 0.000 0.442 524 S N -1.096 114.555 115.700 -0.083 0.000 2.369 524 S HA -0.223 4.247 4.470 0.000 0.000 0.225 524 S C 1.851 176.267 174.600 -0.307 0.000 1.043 524 S CA 2.050 60.134 58.200 -0.194 0.000 1.074 524 S CB -0.641 62.402 63.200 -0.261 0.000 0.962 524 S HN 0.658 nan 8.310 nan 0.000 0.433 525 Y N 1.646 121.795 120.300 -0.251 0.000 2.352 525 Y HA -0.028 4.523 4.550 0.001 0.000 0.292 525 Y C 2.852 178.484 175.900 -0.446 0.000 1.136 525 Y CA 0.831 58.750 58.100 -0.302 0.000 1.227 525 Y CB -0.455 37.748 38.460 -0.427 0.000 0.991 525 Y HN 0.173 nan 8.280 nan 0.000 0.545 526 S N 0.149 115.538 115.700 -0.519 0.000 2.355 526 S HA -0.156 4.315 4.470 0.000 0.000 0.222 526 S C 2.047 176.782 174.600 0.225 0.000 1.031 526 S CA 1.324 59.377 58.200 -0.245 0.000 0.993 526 S CB -0.443 62.576 63.200 -0.303 0.000 0.859 526 S HN 0.371 nan 8.310 nan 0.000 0.453 527 I N 0.474 121.190 120.570 0.243 0.000 2.226 527 I HA -0.193 3.977 4.170 0.000 0.000 0.245 527 I C 2.167 178.432 176.117 0.246 0.000 1.100 527 I CA 1.245 62.692 61.300 0.245 0.000 1.374 527 I CB -0.364 37.681 38.000 0.075 0.000 1.057 527 I HN 0.214 nan 8.210 nan 0.000 0.413 528 F N 1.940 121.892 119.950 0.003 0.000 2.126 528 F HA -0.242 4.285 4.527 0.000 0.000 0.299 528 F C 2.591 178.460 175.800 0.116 0.000 1.096 528 F CA 1.952 59.972 58.000 0.033 0.000 1.255 528 F CB -0.856 38.141 39.000 -0.004 0.000 0.997 528 F HN -0.030 nan 8.300 nan 0.000 0.479 529 T N -0.675 113.968 114.554 0.149 0.000 2.788 529 T HA -0.206 4.144 4.350 0.000 0.000 0.268 529 T C 1.903 176.588 174.700 -0.025 0.000 1.044 529 T CA 1.612 63.763 62.100 0.085 0.000 1.139 529 T CB -0.504 68.474 68.868 0.184 0.000 0.867 529 T HN 0.417 nan 8.240 nan 0.000 0.454 530 H N 0.620 119.701 119.070 0.018 0.000 2.321 530 H HA 0.047 4.603 4.556 0.001 0.000 0.300 530 H C 2.412 177.701 175.328 -0.064 0.000 1.087 530 H CA 1.403 57.450 56.048 -0.001 0.000 1.319 530 H CB -0.211 29.564 29.762 0.023 0.000 1.379 530 H HN 0.382 nan 8.280 nan 0.000 0.501 531 M N -0.081 119.518 119.600 -0.001 0.000 2.067 531 M HA -0.174 4.306 4.480 0.000 0.000 0.260 531 M C 2.380 178.625 176.300 -0.091 0.000 1.069 531 M CA 1.290 56.507 55.300 -0.138 0.000 1.117 531 M CB -0.140 32.304 32.600 -0.260 0.000 1.334 531 M HN 0.132 nan 8.290 nan 0.000 0.407 532 I N 0.642 121.036 120.570 -0.293 0.000 2.208 532 I HA -0.237 3.933 4.170 0.000 0.000 0.245 532 I C 2.738 178.715 176.117 -0.233 0.000 1.097 532 I CA 1.623 62.699 61.300 -0.374 0.000 1.363 532 I CB -1.653 35.909 38.000 -0.729 0.000 1.051 532 I HN 0.257 nan 8.210 nan 0.000 0.413 533 A N 0.231 122.950 122.820 -0.168 0.000 1.865 533 A HA -0.291 4.029 4.320 0.000 0.000 0.217 533 A C 2.372 179.921 177.584 -0.057 0.000 1.191 533 A CA 2.042 54.014 52.037 -0.109 0.000 0.623 533 A CB -0.855 18.091 19.000 -0.090 0.000 0.826 533 A HN 0.516 nan 8.150 nan 0.000 0.444 534 Q N -0.026 119.773 119.800 -0.001 0.000 2.030 534 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 534 Q C 1.928 177.942 176.000 0.023 0.000 0.986 534 Q CA 2.816 58.644 55.803 0.040 0.000 0.843 534 Q CB -0.415 28.400 28.738 0.128 0.000 0.904 534 Q HN 0.714 nan 8.270 nan 0.000 0.420 535 V N -1.957 117.984 119.914 0.045 0.000 3.186 535 V HA -0.118 4.003 4.120 0.000 0.000 0.270 535 V C 1.449 177.519 176.094 -0.040 0.000 1.149 535 V CA 1.304 63.609 62.300 0.008 0.000 1.160 535 V CB -0.593 31.255 31.823 0.041 0.000 0.758 535 V HN 0.463 nan 8.190 nan 0.000 0.516 536 C N 1.055 120.318 119.300 -0.062 0.000 3.104 536 C HA 0.412 4.872 4.460 0.000 0.000 0.284 536 C C 0.943 175.893 174.990 -0.067 0.000 1.326 536 C CA -0.342 58.628 59.018 -0.081 0.000 1.725 536 C CB -1.842 25.823 27.740 -0.124 0.000 2.156 536 C HN 0.805 nan 8.230 nan 0.000 0.638 537 N N 1.358 120.027 118.700 -0.051 0.000 2.746 537 N HA -0.137 4.604 4.740 0.000 0.000 0.250 537 N C -0.745 174.735 175.510 -0.051 0.000 1.055 537 N CA 0.870 53.893 53.050 -0.045 0.000 0.699 537 N CB -1.327 37.133 38.487 -0.046 0.000 0.919 537 N HN 0.529 nan 8.380 nan 0.000 0.548 538 L N -0.534 120.658 121.223 -0.052 0.000 2.341 538 L HA 0.467 4.807 4.340 0.000 0.000 0.254 538 L C 0.069 176.913 176.870 -0.044 0.000 1.040 538 L CA -0.944 53.862 54.840 -0.056 0.000 0.837 538 L CB 1.504 43.523 42.059 -0.067 0.000 1.425 538 L HN -0.134 nan 8.230 nan 0.000 0.414 539 Q N 0.945 120.719 119.800 -0.042 0.000 2.256 539 Q HA 0.417 4.757 4.340 0.000 0.000 0.257 539 Q C -2.457 173.515 176.000 -0.047 0.000 0.936 539 Q CA -2.071 53.711 55.803 -0.035 0.000 0.903 539 Q CB 1.750 30.474 28.738 -0.025 0.000 1.263 539 Q HN 0.163 nan 8.270 nan 0.000 0.440 540 P HA 0.100 nan 4.420 nan 0.000 0.271 540 P C -0.772 176.488 177.300 -0.068 0.000 1.226 540 P CA 0.282 63.291 63.100 -0.151 0.000 0.765 540 P CB 1.035 32.463 31.700 -0.453 0.000 0.835 541 A N 4.169 126.991 122.820 0.004 0.000 3.334 541 A HA 0.258 4.579 4.320 0.000 0.000 0.201 541 A C 0.220 177.838 177.584 0.057 0.000 2.125 541 A CA 0.299 52.364 52.037 0.046 0.000 1.573 541 A CB -0.266 18.801 19.000 0.111 0.000 1.197 541 A HN 0.491 nan 8.150 nan 0.000 0.371 542 Q N -1.137 118.726 119.800 0.104 0.000 2.214 542 Q HA 0.534 4.875 4.340 0.000 0.000 0.251 542 Q C -1.815 174.309 176.000 0.207 0.000 0.936 542 Q CA -0.486 55.388 55.803 0.119 0.000 0.894 542 Q CB 2.083 30.855 28.738 0.058 0.000 1.252 542 Q HN 0.501 nan 8.270 nan 0.000 0.448 543 F N 2.631 122.645 119.950 0.106 0.000 2.460 543 F HA 0.521 5.049 4.527 0.001 0.000 0.341 543 F C -1.544 174.338 175.800 0.136 0.000 1.130 543 F CA -1.023 57.060 58.000 0.139 0.000 0.962 543 F CB 0.599 39.722 39.000 0.204 0.000 1.171 543 F HN 0.368 nan 8.300 nan 0.000 0.436 544 I N 6.244 126.440 120.570 -0.624 0.000 2.378 544 I HA 0.261 4.431 4.170 0.000 0.000 0.291 544 I C -0.794 174.853 176.117 -0.783 0.000 0.992 544 I CA -0.588 60.358 61.300 -0.590 0.000 1.154 544 I CB 1.546 39.376 38.000 -0.283 0.000 1.315 544 I HN 0.641 nan 8.210 nan 0.000 0.448 545 H N 5.975 124.612 119.070 -0.722 0.000 2.595 545 H HA 0.534 5.090 4.556 0.000 0.000 0.313 545 H C -1.281 173.901 175.328 -0.243 0.000 1.023 545 H CA -0.783 54.997 56.048 -0.446 0.000 1.218 545 H CB 1.216 30.855 29.762 -0.205 0.000 1.403 545 H HN 0.317 nan 8.280 nan 0.000 0.477 546 V N 7.488 127.420 119.914 0.030 0.000 2.394 546 V HA 0.194 4.314 4.120 0.000 0.000 0.282 546 V C -0.019 175.915 176.094 -0.266 0.000 1.031 546 V CA -0.638 61.584 62.300 -0.130 0.000 0.881 546 V CB 1.350 33.113 31.823 -0.100 0.000 0.982 546 V HN 0.635 nan 8.190 nan 0.000 0.451 547 L N 4.286 125.331 121.223 -0.297 0.000 2.296 547 L HA 0.601 4.941 4.340 0.000 0.000 0.286 547 L C 1.194 177.827 176.870 -0.395 0.000 1.023 547 L CA -0.200 54.458 54.840 -0.305 0.000 0.812 547 L CB 1.513 43.476 42.059 -0.159 0.000 1.223 547 L HN 0.754 nan 8.230 nan 0.000 0.421 548 G N 2.124 110.653 108.800 -0.450 0.000 2.558 548 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 548 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 548 G C 0.389 175.227 174.900 -0.103 0.000 1.567 548 G CA -0.077 44.775 45.100 -0.412 0.000 0.950 548 G HN 0.584 nan 8.290 nan 0.000 0.517 549 N N 1.816 120.636 118.700 0.200 0.000 2.439 549 N HA 0.414 5.155 4.740 0.000 0.000 0.243 549 N C -0.600 175.047 175.510 0.227 0.000 1.088 549 N CA -0.155 53.113 53.050 0.365 0.000 0.940 549 N CB 0.910 39.612 38.487 0.358 0.000 1.180 549 N HN 0.305 nan 8.380 nan 0.000 0.505 550 A N 4.577 127.511 122.820 0.191 0.000 2.274 550 A HA 0.448 4.768 4.320 0.000 0.000 0.309 550 A C -0.508 177.104 177.584 0.047 0.000 1.226 550 A CA -0.574 51.490 52.037 0.046 0.000 0.853 550 A CB 0.407 19.509 19.000 0.170 0.000 1.146 550 A HN 0.873 nan 8.150 nan 0.000 0.518 551 H N -0.150 118.905 119.070 -0.026 0.000 2.961 551 H HA 0.710 5.267 4.556 0.000 0.000 0.371 551 H C -1.899 173.319 175.328 -0.183 0.000 1.190 551 H CA -1.033 54.948 56.048 -0.113 0.000 1.138 551 H CB 1.167 30.818 29.762 -0.185 0.000 1.816 551 H HN 0.313 nan 8.280 nan 0.000 0.551 552 V N 2.479 122.356 119.914 -0.062 0.000 2.495 552 V HA 0.155 4.275 4.120 0.000 0.000 0.298 552 V C -0.811 175.199 176.094 -0.140 0.000 1.031 552 V CA -0.766 61.487 62.300 -0.079 0.000 0.871 552 V CB 1.132 32.940 31.823 -0.024 0.000 0.988 552 V HN 0.583 nan 8.190 nan 0.000 0.432 553 Y N 3.485 123.745 120.300 -0.067 0.000 2.359 553 Y HA 0.173 4.724 4.550 0.001 0.000 0.330 553 Y C 1.827 177.652 175.900 -0.125 0.000 1.143 553 Y CA -0.230 57.755 58.100 -0.191 0.000 1.318 553 Y CB 0.447 38.579 38.460 -0.547 0.000 1.234 553 Y HN 0.583 nan 8.280 nan 0.000 0.522 554 N N 2.142 120.902 118.700 0.100 0.000 2.192 554 N HA -0.226 4.514 4.740 0.000 0.000 0.188 554 N C 0.942 176.504 175.510 0.085 0.000 1.013 554 N CA 1.389 54.483 53.050 0.074 0.000 0.863 554 N CB -0.138 38.385 38.487 0.060 0.000 0.990 554 N HN 0.766 nan 8.380 nan 0.000 0.430 555 N N -0.213 118.532 118.700 0.074 0.000 2.309 555 N HA -0.090 4.651 4.740 0.000 0.000 0.182 555 N C 0.992 176.645 175.510 0.238 0.000 1.018 555 N CA 0.557 53.671 53.050 0.106 0.000 0.876 555 N CB -0.087 38.437 38.487 0.062 0.000 0.972 555 N HN 0.540 nan 8.380 nan 0.000 0.434 556 H N 0.020 119.174 119.070 0.140 0.000 2.551 556 H HA 0.149 4.706 4.556 0.000 0.000 0.266 556 H C 1.860 177.243 175.328 0.091 0.000 0.964 556 H CA -0.238 55.882 56.048 0.121 0.000 1.180 556 H CB 0.407 30.265 29.762 0.160 0.000 1.408 556 H HN 0.178 nan 8.280 nan 0.000 0.563 557 I N 1.268 121.955 120.570 0.195 0.000 2.151 557 I HA -0.332 3.838 4.170 0.000 0.000 0.243 557 I C 1.871 178.059 176.117 0.117 0.000 1.080 557 I CA 1.350 62.730 61.300 0.134 0.000 1.339 557 I CB -0.150 37.909 38.000 0.100 0.000 1.039 557 I HN 0.326 nan 8.210 nan 0.000 0.409 558 D N 0.488 120.946 120.400 0.097 0.000 2.123 558 D HA -0.144 4.496 4.640 0.000 0.000 0.196 558 D C 2.368 178.712 176.300 0.073 0.000 0.992 558 D CA 1.527 55.568 54.000 0.069 0.000 0.833 558 D CB -0.139 40.691 40.800 0.050 0.000 0.954 558 D HN 0.247 nan 8.370 nan 0.000 0.455 559 S N 0.357 116.105 115.700 0.081 0.000 2.383 559 S HA -0.031 4.440 4.470 0.000 0.000 0.227 559 S C 2.236 176.874 174.600 0.062 0.000 1.026 559 S CA 0.339 58.575 58.200 0.060 0.000 0.981 559 S CB -0.106 63.120 63.200 0.044 0.000 0.818 559 S HN 0.227 nan 8.310 nan 0.000 0.472 560 L N 1.141 122.415 121.223 0.085 0.000 2.131 560 L HA -0.102 4.238 4.340 0.000 0.000 0.210 560 L C 2.409 179.327 176.870 0.079 0.000 1.092 560 L CA 1.124 56.002 54.840 0.064 0.000 0.759 560 L CB -0.390 41.705 42.059 0.061 0.000 0.903 560 L HN 0.242 nan 8.230 nan 0.000 0.435 561 K N 0.237 120.731 120.400 0.157 0.000 2.057 561 K HA -0.152 4.168 4.320 0.000 0.000 0.207 561 K C 2.071 178.780 176.600 0.182 0.000 1.049 561 K CA 1.333 57.801 56.287 0.301 0.000 0.931 561 K CB -0.187 32.439 32.500 0.210 0.000 0.714 561 K HN 0.249 nan 8.250 nan 0.000 0.440 562 I N 1.083 121.707 120.570 0.090 0.000 2.163 562 I HA -0.335 3.836 4.170 0.000 0.000 0.243 562 I C 2.804 178.926 176.117 0.007 0.000 1.085 562 I CA 1.373 62.699 61.300 0.044 0.000 1.347 562 I CB -0.287 37.728 38.000 0.024 0.000 1.044 562 I HN 0.304 nan 8.210 nan 0.000 0.408 563 Q N 0.622 120.421 119.800 -0.002 0.000 2.020 563 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 563 Q C 2.250 178.208 176.000 -0.070 0.000 0.982 563 Q CA 1.617 57.391 55.803 -0.049 0.000 0.838 563 Q CB -0.036 28.696 28.738 -0.011 0.000 0.899 563 Q HN 0.315 nan 8.270 nan 0.000 0.423 564 L N 1.387 122.572 121.223 -0.063 0.000 2.351 564 L HA -0.174 4.167 4.340 0.000 0.000 0.220 564 L C 1.402 178.293 176.870 0.036 0.000 1.127 564 L CA 1.366 56.130 54.840 -0.127 0.000 0.786 564 L CB -0.372 41.431 42.059 -0.428 0.000 0.914 564 L HN 0.253 nan 8.230 nan 0.000 0.443 565 N N -0.621 118.113 118.700 0.057 0.000 2.270 565 N HA 0.086 4.826 4.740 0.000 0.000 0.198 565 N C 0.135 175.634 175.510 -0.018 0.000 1.117 565 N CA 0.080 53.185 53.050 0.091 0.000 0.845 565 N CB 0.464 39.019 38.487 0.113 0.000 0.980 565 N HN 0.318 nan 8.380 nan 0.000 0.486 566 R N 0.561 120.981 120.500 -0.134 0.000 2.368 566 R HA 0.450 4.791 4.340 0.000 0.000 0.302 566 R C 0.025 176.185 176.300 -0.233 0.000 1.002 566 R CA -0.458 55.434 56.100 -0.348 0.000 0.929 566 R CB 1.780 31.601 30.300 -0.799 0.000 1.073 566 R HN -0.037 nan 8.270 nan 0.000 0.464 567 I N 4.653 125.128 120.570 -0.158 0.000 2.371 567 I HA 0.204 4.374 4.170 0.000 0.000 0.290 567 I C -1.941 174.033 176.117 -0.239 0.000 1.028 567 I CA -2.223 59.006 61.300 -0.119 0.000 1.345 567 I CB 1.210 39.158 38.000 -0.087 0.000 1.407 567 I HN 0.241 nan 8.210 nan 0.000 0.501 568 P HA 0.039 nan 4.420 nan 0.000 0.268 568 P C -1.245 175.767 177.300 -0.479 0.000 1.208 568 P CA 0.266 63.027 63.100 -0.566 0.000 0.777 568 P CB 0.339 31.334 31.700 -1.174 0.000 0.875 569 Y N 1.605 121.779 120.300 -0.210 0.000 2.496 569 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 569 Y C -1.650 174.246 175.900 -0.007 0.000 1.140 569 Y CA -2.506 55.535 58.100 -0.098 0.000 1.166 569 Y CB 0.220 38.606 38.460 -0.123 0.000 1.249 569 Y HN 0.316 nan 8.280 nan 0.000 0.479 570 P HA -0.032 nan 4.420 nan 0.000 0.266 570 P C -0.648 176.771 177.300 0.198 0.000 1.195 570 P CA 0.223 63.411 63.100 0.147 0.000 0.768 570 P CB 0.396 32.173 31.700 0.130 0.000 0.838 571 F N 4.089 124.137 119.950 0.163 0.000 2.539 571 F HA 0.157 4.684 4.527 0.000 0.000 0.340 571 F C -0.824 175.112 175.800 0.226 0.000 1.185 571 F CA -1.358 56.748 58.000 0.177 0.000 1.333 571 F CB -0.933 38.092 39.000 0.040 0.000 1.152 571 F HN 0.341 nan 8.300 nan 0.000 0.602 572 P HA 0.301 nan 4.420 nan 0.000 0.306 572 P C -0.950 176.543 177.300 0.323 0.000 1.309 572 P CA -0.320 62.997 63.100 0.361 0.000 0.759 572 P CB 1.080 32.999 31.700 0.364 0.000 1.314 573 T N -2.640 112.032 114.554 0.195 0.000 2.924 573 T HA 0.617 4.968 4.350 0.000 0.000 0.291 573 T C -0.696 173.968 174.700 -0.061 0.000 1.045 573 T CA -0.796 61.383 62.100 0.131 0.000 1.015 573 T CB 1.122 70.051 68.868 0.100 0.000 1.103 573 T HN 0.320 nan 8.240 nan 0.000 0.496 574 L N 1.204 122.318 121.223 -0.181 0.000 2.341 574 L HA 0.733 5.073 4.340 0.000 0.000 0.278 574 L C -1.118 175.579 176.870 -0.289 0.000 1.005 574 L CA -0.523 54.047 54.840 -0.449 0.000 0.818 574 L CB 1.360 42.858 42.059 -0.936 0.000 1.259 574 L HN 0.580 nan 8.230 nan 0.000 0.418 575 K N 6.391 126.661 120.400 -0.217 0.000 2.345 575 K HA 0.556 4.876 4.320 0.000 0.000 0.255 575 K C -1.300 175.209 176.600 -0.153 0.000 0.934 575 K CA -0.403 55.803 56.287 -0.135 0.000 0.801 575 K CB 2.204 34.658 32.500 -0.077 0.000 1.137 575 K HN 0.637 nan 8.250 nan 0.000 0.424 576 L N 2.180 123.324 121.223 -0.132 0.000 2.317 576 L HA 0.307 4.648 4.340 0.000 0.000 0.281 576 L C 0.508 177.325 176.870 -0.088 0.000 1.024 576 L CA -1.144 53.595 54.840 -0.169 0.000 0.810 576 L CB 1.288 43.285 42.059 -0.102 0.000 1.240 576 L HN 0.568 nan 8.230 nan 0.000 0.427 577 N N 5.469 124.105 118.700 -0.107 0.000 2.386 577 N HA -0.014 4.726 4.740 0.000 0.000 0.273 577 N C -1.510 173.966 175.510 -0.056 0.000 1.331 577 N CA -1.170 51.835 53.050 -0.075 0.000 0.891 577 N CB 0.752 39.185 38.487 -0.090 0.000 1.139 577 N HN 0.351 nan 8.380 nan 0.000 0.487 578 P HA -0.082 nan 4.420 nan 0.000 0.228 578 P C -0.041 177.221 177.300 -0.063 0.000 1.151 578 P CA 0.832 63.910 63.100 -0.036 0.000 0.770 578 P CB 0.436 32.120 31.700 -0.026 0.000 0.786 579 D N -0.194 120.154 120.400 -0.086 0.000 2.277 579 D HA 0.005 4.645 4.640 0.000 0.000 0.208 579 D C 0.972 177.178 176.300 -0.158 0.000 0.962 579 D CA 0.435 54.374 54.000 -0.101 0.000 0.865 579 D CB 0.036 40.783 40.800 -0.088 0.000 0.939 579 D HN 0.167 nan 8.370 nan 0.000 0.510 580 I N 1.791 122.212 120.570 -0.247 0.000 2.587 580 I HA -0.034 4.136 4.170 0.000 0.000 0.284 580 I C 1.343 177.263 176.117 -0.327 0.000 1.134 580 I CA 0.366 61.400 61.300 -0.444 0.000 1.410 580 I CB 0.700 38.082 38.000 -1.029 0.000 1.392 580 I HN -0.252 nan 8.210 nan 0.000 0.545 581 K N 3.877 124.126 120.400 -0.251 0.000 2.412 581 K HA 0.225 4.545 4.320 0.000 0.000 0.202 581 K C -0.124 176.410 176.600 -0.111 0.000 1.102 581 K CA 0.039 56.241 56.287 -0.142 0.000 1.027 581 K CB 0.370 32.812 32.500 -0.097 0.000 0.931 581 K HN 0.448 nan 8.250 nan 0.000 0.557 582 N N 0.912 119.524 118.700 -0.146 0.000 2.314 582 N HA 0.142 4.883 4.740 0.000 0.000 0.294 582 N C 0.717 176.220 175.510 -0.012 0.000 1.029 582 N CA -0.460 52.554 53.050 -0.060 0.000 0.845 582 N CB 1.729 40.190 38.487 -0.044 0.000 1.321 582 N HN -0.191 nan 8.380 nan 0.000 0.481 583 I N 1.868 122.505 120.570 0.112 0.000 2.381 583 I HA -0.234 3.936 4.170 0.000 0.000 0.255 583 I C 1.331 177.647 176.117 0.331 0.000 1.140 583 I CA 1.845 63.316 61.300 0.285 0.000 1.404 583 I CB 0.086 38.211 38.000 0.209 0.000 1.075 583 I HN 0.606 nan 8.210 nan 0.000 0.433 584 E N -0.366 119.946 120.200 0.186 0.000 2.435 584 E HA -0.098 4.252 4.350 0.000 0.000 0.195 584 E C 0.924 177.604 176.600 0.132 0.000 1.029 584 E CA 0.556 57.063 56.400 0.179 0.000 0.865 584 E CB -0.002 29.774 29.700 0.125 0.000 0.833 584 E HN 0.516 nan 8.360 nan 0.000 0.510 585 D N -0.050 120.362 120.400 0.020 0.000 2.340 585 D HA 0.001 4.641 4.640 0.000 0.000 0.220 585 D C -0.210 176.033 176.300 -0.095 0.000 1.039 585 D CA 0.292 54.249 54.000 -0.071 0.000 0.866 585 D CB -0.029 40.667 40.800 -0.175 0.000 0.913 585 D HN 0.034 nan 8.370 nan 0.000 0.523 586 F N 1.395 121.403 119.950 0.096 0.000 2.418 586 F HA 0.234 4.761 4.527 0.000 0.000 0.341 586 F C 1.500 177.409 175.800 0.182 0.000 1.120 586 F CA -0.197 57.875 58.000 0.121 0.000 1.232 586 F CB 0.921 40.060 39.000 0.231 0.000 1.175 586 F HN -0.278 nan 8.300 nan 0.000 0.569 587 T N 0.126 114.924 114.554 0.408 0.000 2.896 587 T HA 0.335 4.685 4.350 0.000 0.000 0.297 587 T C 0.639 175.579 174.700 0.400 0.000 1.108 587 T CA -0.745 61.541 62.100 0.310 0.000 1.004 587 T CB 1.319 70.287 68.868 0.165 0.000 1.159 587 T HN 0.456 nan 8.240 nan 0.000 0.499 588 I N 1.997 122.729 120.570 0.269 0.000 2.181 588 I HA -0.206 3.964 4.170 0.000 0.000 0.247 588 I C 2.328 178.615 176.117 0.283 0.000 1.081 588 I CA 2.655 64.094 61.300 0.233 0.000 1.340 588 I CB -0.382 37.672 38.000 0.090 0.000 1.036 588 I HN 0.881 nan 8.210 nan 0.000 0.417 589 S N -1.214 114.599 115.700 0.188 0.000 2.607 589 S HA -0.014 4.456 4.470 0.000 0.000 0.224 589 S C 1.373 176.034 174.600 0.102 0.000 0.969 589 S CA 0.506 58.782 58.200 0.128 0.000 0.927 589 S CB -0.501 62.743 63.200 0.074 0.000 0.772 589 S HN 0.469 nan 8.310 nan 0.000 0.533 590 D N 0.585 121.061 120.400 0.127 0.000 2.340 590 D HA 0.229 4.869 4.640 0.000 0.000 0.220 590 D C -0.697 175.394 176.300 -0.348 0.000 1.039 590 D CA 0.284 54.223 54.000 -0.102 0.000 0.866 590 D CB 0.071 40.804 40.800 -0.112 0.000 0.913 590 D HN 0.421 nan 8.370 nan 0.000 0.523 591 F N 0.260 120.212 119.950 0.004 0.000 2.458 591 F HA 0.388 4.916 4.527 0.000 0.000 0.336 591 F C 0.401 176.144 175.800 -0.095 0.000 1.114 591 F CA -0.660 57.294 58.000 -0.078 0.000 0.987 591 F CB 1.967 40.894 39.000 -0.123 0.000 1.130 591 F HN -0.465 nan 8.300 nan 0.000 0.458 592 T N 4.545 119.104 114.554 0.009 0.000 2.937 592 T HA 0.464 4.814 4.350 0.000 0.000 0.297 592 T C -0.712 173.922 174.700 -0.109 0.000 0.991 592 T CA -0.451 61.630 62.100 -0.033 0.000 0.990 592 T CB 1.223 70.073 68.868 -0.030 0.000 0.991 592 T HN 0.198 nan 8.240 nan 0.000 0.440 593 I N 3.857 124.360 120.570 -0.112 0.000 2.297 593 I HA 0.287 4.457 4.170 0.000 0.000 0.291 593 I C 0.393 176.487 176.117 -0.039 0.000 1.033 593 I CA -0.399 60.807 61.300 -0.157 0.000 1.253 593 I CB 0.903 38.785 38.000 -0.197 0.000 1.396 593 I HN 0.622 nan 8.210 nan 0.000 0.476 594 Q N 5.756 125.547 119.800 -0.014 0.000 2.274 594 Q HA 0.390 4.730 4.340 0.000 0.000 0.260 594 Q C -0.021 176.037 176.000 0.095 0.000 0.974 594 Q CA -0.685 55.142 55.803 0.039 0.000 0.876 594 Q CB 1.478 30.230 28.738 0.024 0.000 1.297 594 Q HN 0.433 nan 8.270 nan 0.000 0.446 595 N N 1.266 120.025 118.700 0.098 0.000 2.758 595 N HA -0.225 4.515 4.740 0.000 0.000 0.248 595 N C -1.410 174.207 175.510 0.179 0.000 1.076 595 N CA 0.634 53.746 53.050 0.104 0.000 0.696 595 N CB -0.950 37.591 38.487 0.089 0.000 0.979 595 N HN 0.580 nan 8.380 nan 0.000 0.550 596 Y N 1.207 121.538 120.300 0.051 0.000 2.585 596 Y HA 0.352 4.902 4.550 0.001 0.000 0.354 596 Y C -0.090 175.835 175.900 0.042 0.000 1.024 596 Y CA -0.478 57.679 58.100 0.096 0.000 1.321 596 Y CB 0.427 38.956 38.460 0.114 0.000 1.151 596 Y HN -0.024 nan 8.280 nan 0.000 0.525 597 V N 7.996 127.798 119.914 -0.186 0.000 2.472 597 V HA 0.438 4.559 4.120 0.000 0.000 0.290 597 V C -0.699 175.033 176.094 -0.603 0.000 1.037 597 V CA -0.439 61.536 62.300 -0.541 0.000 0.908 597 V CB 1.190 32.674 31.823 -0.564 0.000 0.985 597 V HN 0.885 nan 8.190 nan 0.000 0.454 598 H N 0.933 119.606 119.070 -0.661 0.000 3.014 598 H HA 0.588 5.144 4.556 0.000 0.000 0.337 598 H C -0.779 174.436 175.328 -0.187 0.000 1.320 598 H CA -0.921 54.904 56.048 -0.373 0.000 1.128 598 H CB 0.852 30.199 29.762 -0.692 0.000 1.862 598 H HN 0.557 nan 8.280 nan 0.000 0.536 599 H N 0.065 119.287 119.070 0.253 0.000 2.581 599 H HA 0.108 4.664 4.556 0.000 0.000 0.369 599 H C 0.035 175.483 175.328 0.200 0.000 1.351 599 H CA -0.064 56.098 56.048 0.191 0.000 1.434 599 H CB 0.994 30.822 29.762 0.111 0.000 1.558 599 H HN 0.781 nan 8.280 nan 0.000 0.608 600 E N 1.264 121.623 120.200 0.265 0.000 2.436 600 E HA -0.054 4.296 4.350 0.000 0.000 0.262 600 E C -0.040 176.648 176.600 0.148 0.000 1.063 600 E CA -0.248 56.258 56.400 0.177 0.000 0.944 600 E CB 0.681 30.458 29.700 0.127 0.000 0.950 600 E HN 0.366 nan 8.360 nan 0.000 0.444 601 K N 3.286 123.756 120.400 0.116 0.000 2.414 601 K HA 0.109 4.429 4.320 0.000 0.000 0.272 601 K C -0.582 176.066 176.600 0.081 0.000 0.993 601 K CA 0.178 56.520 56.287 0.092 0.000 0.964 601 K CB 0.389 32.968 32.500 0.131 0.000 0.925 601 K HN 0.408 nan 8.250 nan 0.000 0.487 602 I N 1.810 122.418 120.570 0.064 0.000 2.582 602 I HA 0.118 4.288 4.170 0.000 0.000 0.292 602 I C -0.642 175.495 176.117 0.034 0.000 1.066 602 I CA -0.840 60.486 61.300 0.044 0.000 1.053 602 I CB 2.302 40.318 38.000 0.027 0.000 1.241 602 I HN 0.447 nan 8.210 nan 0.000 0.421 603 S N 6.107 121.824 115.700 0.028 0.000 2.404 603 S HA 0.253 4.723 4.470 0.000 0.000 0.309 603 S C 1.173 175.765 174.600 -0.013 0.000 1.076 603 S CA -0.706 57.504 58.200 0.015 0.000 1.095 603 S CB 0.877 64.094 63.200 0.027 0.000 0.972 603 S HN 0.488 nan 8.310 nan 0.000 0.484 604 M N 1.706 121.255 119.600 -0.084 0.000 2.435 604 M HA -0.078 4.402 4.480 0.000 0.000 0.262 604 M C 1.298 177.576 176.300 -0.036 0.000 1.065 604 M CA 1.069 56.247 55.300 -0.203 0.000 1.076 604 M CB -0.846 31.343 32.600 -0.685 0.000 1.403 604 M HN 0.521 nan 8.290 nan 0.000 0.454 605 D N -0.332 120.086 120.400 0.028 0.000 2.369 605 D HA 0.081 4.721 4.640 0.000 0.000 0.231 605 D C 1.202 177.546 176.300 0.074 0.000 0.967 605 D CA 0.523 54.585 54.000 0.103 0.000 0.905 605 D CB 0.444 41.292 40.800 0.079 0.000 1.044 605 D HN 0.308 nan 8.370 nan 0.000 0.487 606 M N -0.360 119.269 119.600 0.047 0.000 2.856 606 M HA -0.230 4.251 4.480 0.000 0.000 0.189 606 M C -0.232 176.089 176.300 0.035 0.000 0.612 606 M CA 0.193 55.516 55.300 0.039 0.000 0.673 606 M CB -1.402 31.222 32.600 0.041 0.000 2.440 606 M HN 0.048 nan 8.290 nan 0.000 0.437 607 A N 0.523 123.365 122.820 0.035 0.000 2.309 607 A HA 0.865 5.185 4.320 0.000 0.000 0.298 607 A C 0.242 177.838 177.584 0.020 0.000 1.165 607 A CA 0.347 52.401 52.037 0.027 0.000 0.821 607 A CB 0.804 19.821 19.000 0.028 0.000 1.102 607 A HN 0.684 nan 8.150 nan 0.000 0.500 608 A N 0.000 122.830 122.820 0.016 0.000 2.254 608 A HA 0.000 4.320 4.320 0.000 0.000 0.244 608 A CA 0.000 52.045 52.037 0.013 0.000 0.836 608 A CB 0.000 19.008 19.000 0.013 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486