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 2c0m_1_F DATA FIRST_RESID 285 DATA SEQUENCE KGYQFEEENP LRDHPQPFEE GLRRLQEGDL PNAVLLFEAA VQQDPKHMEA DATA SEQUENCE WQYLGTTQAE NEQELLAISA LRRCLELKPD NQTALMALAV SFTNESLQRQ DATA SEQUENCE ACEILRDWLR YTPAYAHLVX XXXXXXXXXX XXXXXRILGS LLSDSLFLEV DATA SEQUENCE KELFLAAVRL DPTSIDPDVQ CGLGVLFNLS GEYDKAVDCF TAALSVRPND DATA SEQUENCE YLLWNKLGAT LANGNQSEEA VAAYRRALEL QPGYIRSRYN LGISCINLGA DATA SEQUENCE HREAVEHFLE ALNMQRKSRG PRGEGGAMSE NIWSTLRLAL SMLGQSDAYG DATA SEQUENCE AADARDLSTL LTMFGLPQ 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 285 K HA 0.000 nan 4.320 nan 0.000 0.191 285 K C 0.000 176.596 176.600 -0.007 0.000 0.988 285 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 285 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 286 G N -0.893 107.900 108.800 -0.011 0.000 2.502 286 G HA2 0.514 4.474 3.960 -0.000 0.000 0.305 286 G HA3 0.514 4.474 3.960 -0.000 0.000 0.305 286 G C -0.713 174.171 174.900 -0.028 0.000 1.190 286 G CA -0.278 44.819 45.100 -0.006 0.000 0.933 286 G HN 0.999 nan 8.290 nan 0.000 0.503 287 Y N 0.445 120.665 120.300 -0.132 0.000 2.537 287 Y HA 0.201 4.751 4.550 -0.000 0.000 0.339 287 Y C 0.926 176.608 175.900 -0.363 0.000 1.066 287 Y CA 0.194 58.163 58.100 -0.217 0.000 1.357 287 Y CB 0.469 38.815 38.460 -0.191 0.000 1.175 287 Y HN 0.342 nan 8.280 nan 0.000 0.525 288 Q N 6.977 126.480 119.800 -0.496 0.000 2.406 288 Q HA 0.184 4.524 4.340 -0.000 0.000 0.242 288 Q C -1.078 174.790 176.000 -0.219 0.000 1.036 288 Q CA -0.404 55.237 55.803 -0.270 0.000 0.904 288 Q CB 0.620 29.251 28.738 -0.178 0.000 1.244 288 Q HN 0.635 nan 8.270 nan 0.000 0.478 289 F N 1.679 121.762 119.950 0.223 0.000 2.538 289 F HA -0.027 4.500 4.527 -0.000 0.000 0.371 289 F C 1.155 177.043 175.800 0.147 0.000 1.087 289 F CA -0.413 57.761 58.000 0.291 0.000 1.250 289 F CB 0.451 39.592 39.000 0.236 0.000 1.110 289 F HN 0.443 nan 8.300 nan 0.000 0.570 290 E N 3.416 123.826 120.200 0.350 0.000 2.493 290 E HA -0.047 4.303 4.350 -0.000 0.000 0.255 290 E C -0.861 175.834 176.600 0.157 0.000 0.999 290 E CA 0.171 56.686 56.400 0.191 0.000 0.934 290 E CB 0.201 30.001 29.700 0.167 0.000 0.940 290 E HN 0.497 nan 8.360 nan 0.000 0.473 291 E N 4.152 124.419 120.200 0.111 0.000 2.289 291 E HA 0.106 4.456 4.350 -0.000 0.000 0.278 291 E C -0.695 175.944 176.600 0.066 0.000 1.032 291 E CA -0.105 56.350 56.400 0.092 0.000 0.854 291 E CB 0.512 30.258 29.700 0.076 0.000 1.046 291 E HN 0.505 nan 8.360 nan 0.000 0.409 292 E N 1.708 121.942 120.200 0.057 0.000 3.439 292 E HA -0.252 4.098 4.350 -0.000 0.000 0.149 292 E C -0.849 175.775 176.600 0.040 0.000 1.846 292 E CA -0.075 56.349 56.400 0.040 0.000 0.770 292 E CB -1.006 28.714 29.700 0.033 0.000 1.082 292 E HN 0.345 nan 8.360 nan 0.000 0.357 293 N N 3.236 121.957 118.700 0.036 0.000 2.457 293 N HA 0.195 4.935 4.740 -0.000 0.000 0.250 293 N C -1.239 174.280 175.510 0.016 0.000 0.982 293 N CA -2.258 50.810 53.050 0.029 0.000 0.941 293 N CB 1.058 39.562 38.487 0.028 0.000 1.120 293 N HN 0.060 nan 8.380 nan 0.000 0.505 294 P HA -0.043 nan 4.420 nan 0.000 0.221 294 P C 0.578 177.889 177.300 0.017 0.000 1.150 294 P CA 0.900 64.009 63.100 0.014 0.000 0.800 294 P CB 0.510 32.218 31.700 0.013 0.000 0.787 295 L N -0.765 120.464 121.223 0.009 0.000 2.848 295 L HA 0.307 4.647 4.340 -0.000 0.000 0.240 295 L C 2.354 179.233 176.870 0.015 0.000 1.232 295 L CA -0.285 54.565 54.840 0.017 0.000 1.031 295 L CB -0.302 41.730 42.059 -0.045 0.000 1.338 295 L HN -0.204 nan 8.230 nan 0.000 0.509 296 R N 0.985 121.487 120.500 0.004 0.000 2.073 296 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 296 R C 1.135 177.434 176.300 -0.003 0.000 1.134 296 R CA 1.764 57.854 56.100 -0.017 0.000 0.952 296 R CB -0.093 30.193 30.300 -0.025 0.000 0.850 296 R HN 0.267 nan 8.270 nan 0.000 0.433 297 D N -0.025 120.383 120.400 0.013 0.000 2.336 297 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 297 D C -0.360 175.948 176.300 0.012 0.000 1.120 297 D CA 0.096 54.098 54.000 0.003 0.000 0.839 297 D CB -0.295 40.498 40.800 -0.012 0.000 0.932 297 D HN 0.358 nan 8.370 nan 0.000 0.509 298 H N 2.208 121.252 119.070 -0.042 0.000 2.975 298 H HA 0.002 4.558 4.556 -0.000 0.000 0.303 298 H C -1.181 174.128 175.328 -0.033 0.000 1.023 298 H CA -1.066 54.957 56.048 -0.042 0.000 1.473 298 H CB 1.619 31.347 29.762 -0.057 0.000 1.498 298 H HN -0.090 nan 8.280 nan 0.000 0.549 299 P HA -0.205 nan 4.420 nan 0.000 0.217 299 P C 0.386 177.693 177.300 0.011 0.000 1.162 299 P CA 1.334 64.382 63.100 -0.085 0.000 0.901 299 P CB 0.416 32.032 31.700 -0.141 0.000 0.793 300 Q N -1.286 118.558 119.800 0.073 0.000 2.394 300 Q HA 0.232 4.572 4.340 -0.000 0.000 0.261 300 Q C -2.262 173.821 176.000 0.139 0.000 1.023 300 Q CA -2.265 53.602 55.803 0.106 0.000 0.720 300 Q CB 1.728 30.517 28.738 0.084 0.000 1.241 300 Q HN 0.037 nan 8.270 nan 0.000 0.483 301 P HA -0.034 nan 4.420 nan 0.000 0.220 301 P C 1.115 178.388 177.300 -0.044 0.000 1.154 301 P CA 0.308 63.414 63.100 0.009 0.000 0.830 301 P CB -0.007 31.688 31.700 -0.007 0.000 0.803 302 F N 1.979 121.890 119.950 -0.066 0.000 2.075 302 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 302 F C 1.872 177.628 175.800 -0.074 0.000 1.113 302 F CA 1.734 59.705 58.000 -0.048 0.000 1.218 302 F CB -0.917 38.128 39.000 0.075 0.000 0.984 302 F HN -0.170 nan 8.300 nan 0.000 0.472 303 E N 0.065 120.099 120.200 -0.277 0.000 2.110 303 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 303 E C 2.210 178.622 176.600 -0.313 0.000 0.988 303 E CA 1.327 57.501 56.400 -0.377 0.000 0.804 303 E CB -0.235 29.380 29.700 -0.142 0.000 0.745 303 E HN 0.355 nan 8.360 nan 0.000 0.458 304 E N -0.192 119.865 120.200 -0.237 0.000 2.077 304 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 304 E C 2.197 178.565 176.600 -0.388 0.000 0.989 304 E CA 1.112 57.352 56.400 -0.267 0.000 0.800 304 E CB -0.503 29.025 29.700 -0.286 0.000 0.746 304 E HN 0.360 nan 8.360 nan 0.000 0.452 305 G N 1.365 109.830 108.800 -0.558 0.000 2.476 305 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 305 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 305 G C 1.785 176.343 174.900 -0.570 0.000 1.164 305 G CA 0.851 45.378 45.100 -0.956 0.000 0.768 305 G HN 0.200 nan 8.290 nan 0.000 0.560 306 L N -0.377 120.593 121.223 -0.422 0.000 2.012 306 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 306 L C 3.224 179.988 176.870 -0.177 0.000 1.073 306 L CA 1.315 55.988 54.840 -0.278 0.000 0.748 306 L CB -0.388 41.382 42.059 -0.482 0.000 0.891 306 L HN 0.155 nan 8.230 nan 0.000 0.431 307 R N -0.591 119.787 120.500 -0.202 0.000 2.070 307 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 307 R C 2.483 178.718 176.300 -0.108 0.000 1.138 307 R CA 1.054 57.074 56.100 -0.134 0.000 0.936 307 R CB -0.367 29.855 30.300 -0.131 0.000 0.839 307 R HN 0.248 nan 8.270 nan 0.000 0.429 308 R N 0.958 121.372 120.500 -0.143 0.000 2.162 308 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 308 R C 2.361 178.626 176.300 -0.059 0.000 1.129 308 R CA 1.625 57.655 56.100 -0.117 0.000 0.940 308 R CB -1.225 28.971 30.300 -0.174 0.000 0.875 308 R HN 0.224 nan 8.270 nan 0.000 0.437 309 L N 1.511 122.712 121.223 -0.037 0.000 1.971 309 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 309 L C 2.256 179.153 176.870 0.045 0.000 1.072 309 L CA 1.942 56.818 54.840 0.061 0.000 0.758 309 L CB -0.854 41.312 42.059 0.178 0.000 0.889 309 L HN 0.138 nan 8.230 nan 0.000 0.433 310 Q N -0.205 119.607 119.800 0.020 0.000 2.197 310 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 310 Q C 1.609 177.608 176.000 -0.001 0.000 0.984 310 Q CA 2.116 57.930 55.803 0.017 0.000 0.869 310 Q CB -0.169 28.568 28.738 -0.002 0.000 0.906 310 Q HN 0.672 nan 8.270 nan 0.000 0.426 311 E N -1.030 119.161 120.200 -0.015 0.000 2.403 311 E HA 0.135 4.485 4.350 -0.000 0.000 0.187 311 E C 0.424 177.015 176.600 -0.015 0.000 1.073 311 E CA 0.235 56.623 56.400 -0.020 0.000 0.888 311 E CB 0.322 30.005 29.700 -0.028 0.000 1.035 311 E HN 0.455 nan 8.360 nan 0.000 0.471 312 G N 2.680 111.478 108.800 -0.004 0.000 2.160 312 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 312 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 312 G C -0.156 174.753 174.900 0.015 0.000 1.008 312 G CA 0.377 45.478 45.100 0.002 0.000 0.724 312 G HN 0.335 nan 8.290 nan 0.000 0.514 313 D N 0.282 120.689 120.400 0.011 0.000 2.499 313 D HA 0.489 5.129 4.640 -0.000 0.000 0.225 313 D C 1.786 178.102 176.300 0.028 0.000 1.124 313 D CA -0.578 53.427 54.000 0.007 0.000 0.938 313 D CB -0.030 40.757 40.800 -0.021 0.000 1.014 313 D HN 0.208 nan 8.370 nan 0.000 0.517 314 L N 3.416 124.675 121.223 0.060 0.000 2.044 314 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 314 L C -0.547 176.374 176.870 0.085 0.000 1.075 314 L CA 0.647 55.547 54.840 0.100 0.000 0.747 314 L CB -1.370 40.763 42.059 0.123 0.000 0.903 314 L HN 0.295 nan 8.230 nan 0.000 0.435 315 P HA -0.158 nan 4.420 nan 0.000 0.216 315 P C 0.847 178.166 177.300 0.031 0.000 1.154 315 P CA 1.511 64.642 63.100 0.052 0.000 0.865 315 P CB -0.093 31.628 31.700 0.034 0.000 0.789 316 N N -1.085 117.611 118.700 -0.006 0.000 2.333 316 N HA 0.008 4.747 4.740 -0.000 0.000 0.178 316 N C 1.688 177.127 175.510 -0.118 0.000 1.018 316 N CA 1.140 54.157 53.050 -0.056 0.000 0.882 316 N CB -1.095 37.347 38.487 -0.075 0.000 0.984 316 N HN 0.047 nan 8.380 nan 0.000 0.434 317 A N 0.870 123.626 122.820 -0.106 0.000 1.877 317 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 317 A C 2.403 179.893 177.584 -0.157 0.000 1.186 317 A CA 1.251 53.152 52.037 -0.227 0.000 0.620 317 A CB -0.912 18.069 19.000 -0.032 0.000 0.822 317 A HN 0.068 nan 8.150 nan 0.000 0.443 318 V N 0.349 120.336 119.914 0.122 0.000 2.231 318 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 318 V C 2.605 178.781 176.094 0.137 0.000 1.054 318 V CA 2.245 64.690 62.300 0.242 0.000 1.015 318 V CB -0.783 31.168 31.823 0.215 0.000 0.638 318 V HN 0.607 nan 8.190 nan 0.000 0.444 319 L N -1.113 120.140 121.223 0.051 0.000 2.081 319 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 319 L C 2.400 179.235 176.870 -0.058 0.000 1.080 319 L CA 1.510 56.362 54.840 0.021 0.000 0.754 319 L CB -0.558 41.498 42.059 -0.006 0.000 0.893 319 L HN 0.329 nan 8.230 nan 0.000 0.433 320 L N -1.415 119.699 121.223 -0.181 0.000 2.027 320 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 320 L C 2.423 179.141 176.870 -0.253 0.000 1.074 320 L CA 1.442 56.106 54.840 -0.292 0.000 0.745 320 L CB -0.413 41.351 42.059 -0.492 0.000 0.898 320 L HN 0.061 nan 8.230 nan 0.000 0.433 321 F N -0.112 119.806 119.950 -0.052 0.000 2.134 321 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 321 F C 2.535 178.214 175.800 -0.202 0.000 1.097 321 F CA 1.034 58.978 58.000 -0.094 0.000 1.264 321 F CB -0.321 38.657 39.000 -0.038 0.000 1.001 321 F HN 0.075 nan 8.300 nan 0.000 0.479 322 E N 0.442 120.669 120.200 0.044 0.000 2.085 322 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 322 E C 2.419 178.908 176.600 -0.185 0.000 0.994 322 E CA 1.025 57.417 56.400 -0.013 0.000 0.801 322 E CB -0.309 29.504 29.700 0.188 0.000 0.743 322 E HN 0.414 nan 8.360 nan 0.000 0.453 323 A N 1.463 124.205 122.820 -0.131 0.000 1.877 323 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 323 A C 2.406 179.899 177.584 -0.151 0.000 1.186 323 A CA 1.841 53.791 52.037 -0.144 0.000 0.620 323 A CB -0.703 18.247 19.000 -0.083 0.000 0.822 323 A HN 0.312 nan 8.150 nan 0.000 0.443 324 A N -0.123 122.625 122.820 -0.121 0.000 1.902 324 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 324 A C 2.249 179.730 177.584 -0.172 0.000 1.181 324 A CA 2.263 54.246 52.037 -0.089 0.000 0.623 324 A CB -1.198 17.761 19.000 -0.067 0.000 0.818 324 A HN 1.203 nan 8.150 nan 0.000 0.443 325 V N -3.122 116.578 119.914 -0.357 0.000 3.217 325 V HA -0.103 4.017 4.120 -0.000 0.000 0.264 325 V C 1.815 177.734 176.094 -0.292 0.000 1.135 325 V CA 1.827 63.836 62.300 -0.485 0.000 1.142 325 V CB -0.729 30.343 31.823 -1.252 0.000 0.754 325 V HN 0.580 nan 8.190 nan 0.000 0.484 326 Q N 0.665 120.251 119.800 -0.357 0.000 2.302 326 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 326 Q C 2.393 178.295 176.000 -0.164 0.000 0.936 326 Q CA 1.362 56.948 55.803 -0.362 0.000 0.886 326 Q CB 0.085 28.497 28.738 -0.544 0.000 0.986 326 Q HN 0.955 nan 8.270 nan 0.000 0.487 327 Q N 0.102 119.836 119.800 -0.111 0.000 2.123 327 Q HA -0.056 4.284 4.340 -0.000 0.000 0.196 327 Q C 0.083 176.079 176.000 -0.007 0.000 0.958 327 Q CA 1.053 56.830 55.803 -0.045 0.000 0.841 327 Q CB 0.235 28.959 28.738 -0.024 0.000 0.915 327 Q HN -0.059 nan 8.270 nan 0.000 0.455 328 D N 0.633 121.040 120.400 0.011 0.000 2.375 328 D HA 0.272 4.912 4.640 -0.000 0.000 0.259 328 D C -2.258 174.105 176.300 0.105 0.000 1.235 328 D CA -2.521 51.514 54.000 0.058 0.000 0.924 328 D CB 1.768 42.606 40.800 0.064 0.000 1.143 328 D HN -0.134 nan 8.370 nan 0.000 0.529 329 P HA -0.057 nan 4.420 nan 0.000 0.222 329 P C 0.739 178.290 177.300 0.418 0.000 1.147 329 P CA 0.858 64.157 63.100 0.332 0.000 0.790 329 P CB 0.309 32.181 31.700 0.287 0.000 0.780 330 K N -1.820 118.727 120.400 0.245 0.000 2.444 330 K HA -0.037 4.283 4.320 -0.000 0.000 0.193 330 K C 0.581 177.318 176.600 0.229 0.000 1.024 330 K CA -0.071 56.338 56.287 0.204 0.000 1.077 330 K CB -0.483 32.079 32.500 0.102 0.000 0.833 330 K HN 0.357 nan 8.250 nan 0.000 0.517 331 H N 2.237 121.371 119.070 0.106 0.000 3.432 331 H HA -0.008 4.548 4.556 -0.000 0.000 0.252 331 H C 1.581 176.965 175.328 0.093 0.000 1.397 331 H CA -0.584 55.467 56.048 0.004 0.000 1.549 331 H CB 0.362 30.057 29.762 -0.112 0.000 1.699 331 H HN 0.061 nan 8.280 nan 0.000 0.523 332 M N 3.360 123.149 119.600 0.314 0.000 2.117 332 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 332 M C 1.699 178.115 176.300 0.194 0.000 1.065 332 M CA 1.965 57.426 55.300 0.269 0.000 1.114 332 M CB -0.363 32.316 32.600 0.131 0.000 1.361 332 M HN 0.720 nan 8.290 nan 0.000 0.408 333 E N -0.254 120.017 120.200 0.119 0.000 2.150 333 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 333 E C 1.903 178.410 176.600 -0.156 0.000 0.985 333 E CA 1.096 57.497 56.400 0.002 0.000 0.814 333 E CB -0.035 29.647 29.700 -0.031 0.000 0.752 333 E HN 0.623 nan 8.360 nan 0.000 0.466 334 A N 0.315 122.789 122.820 -0.577 0.000 1.902 334 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 334 A C 1.767 179.192 177.584 -0.265 0.000 1.181 334 A CA 1.338 53.051 52.037 -0.541 0.000 0.623 334 A CB -1.093 17.359 19.000 -0.914 0.000 0.818 334 A HN 0.493 nan 8.150 nan 0.000 0.443 335 W N -0.280 120.931 121.300 -0.148 0.000 2.335 335 W HA -0.208 4.451 4.660 -0.000 0.000 0.311 335 W C 2.678 179.118 176.519 -0.131 0.000 1.213 335 W CA 1.571 58.847 57.345 -0.115 0.000 1.274 335 W CB -0.369 29.046 29.460 -0.076 0.000 1.148 335 W HN 0.504 nan 8.180 nan 0.000 0.498 336 Q N -0.506 119.363 119.800 0.115 0.000 2.062 336 Q HA -0.300 4.040 4.340 -0.000 0.000 0.209 336 Q C 2.003 177.891 176.000 -0.186 0.000 0.996 336 Q CA 2.281 58.060 55.803 -0.040 0.000 0.859 336 Q CB -0.772 27.918 28.738 -0.081 0.000 0.920 336 Q HN 0.395 nan 8.270 nan 0.000 0.415 337 Y N -0.160 119.984 120.300 -0.259 0.000 2.163 337 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 337 Y C 2.162 177.679 175.900 -0.639 0.000 1.136 337 Y CA 1.011 58.788 58.100 -0.537 0.000 1.147 337 Y CB -0.269 37.636 38.460 -0.925 0.000 0.987 337 Y HN 0.245 nan 8.280 nan 0.000 0.509 338 L N 0.223 121.164 121.223 -0.470 0.000 2.081 338 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 338 L C 2.236 179.121 176.870 0.026 0.000 1.080 338 L CA 2.194 56.954 54.840 -0.132 0.000 0.754 338 L CB -1.281 40.733 42.059 -0.075 0.000 0.893 338 L HN 0.232 nan 8.230 nan 0.000 0.433 339 G N -1.648 107.161 108.800 0.015 0.000 2.484 339 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.215 339 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.215 339 G C 1.471 176.377 174.900 0.009 0.000 1.219 339 G CA 1.601 46.727 45.100 0.044 0.000 0.791 339 G HN 0.512 nan 8.290 nan 0.000 0.550 340 T N -1.391 113.126 114.554 -0.061 0.000 2.833 340 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 340 T C 2.283 177.007 174.700 0.041 0.000 1.054 340 T CA 2.193 64.265 62.100 -0.046 0.000 1.135 340 T CB -0.790 67.993 68.868 -0.141 0.000 0.869 340 T HN 0.190 nan 8.240 nan 0.000 0.466 341 T N 1.810 116.399 114.554 0.059 0.000 2.701 341 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 341 T C 2.219 177.019 174.700 0.166 0.000 1.040 341 T CA 1.180 63.374 62.100 0.158 0.000 1.147 341 T CB -0.326 68.684 68.868 0.237 0.000 0.865 341 T HN 0.347 nan 8.240 nan 0.000 0.426 342 Q N 0.637 120.530 119.800 0.156 0.000 2.124 342 Q HA -0.015 4.324 4.340 -0.000 0.000 0.202 342 Q C 2.705 178.776 176.000 0.120 0.000 0.977 342 Q CA 1.372 57.267 55.803 0.152 0.000 0.850 342 Q CB -0.550 28.296 28.738 0.180 0.000 0.901 342 Q HN 0.560 nan 8.270 nan 0.000 0.429 343 A N 1.324 124.204 122.820 0.100 0.000 1.865 343 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 343 A C 2.011 179.680 177.584 0.142 0.000 1.191 343 A CA 1.872 53.962 52.037 0.088 0.000 0.623 343 A CB -0.631 18.401 19.000 0.053 0.000 0.826 343 A HN 0.470 nan 8.150 nan 0.000 0.444 344 E N -0.407 119.908 120.200 0.191 0.000 2.153 344 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 344 E C 1.620 178.381 176.600 0.268 0.000 0.988 344 E CA 1.179 57.771 56.400 0.320 0.000 0.811 344 E CB -0.165 29.723 29.700 0.312 0.000 0.746 344 E HN 0.559 nan 8.360 nan 0.000 0.466 345 N N 0.855 119.664 118.700 0.182 0.000 2.521 345 N HA -0.108 4.631 4.740 -0.000 0.000 0.188 345 N C -0.563 174.999 175.510 0.087 0.000 1.146 345 N CA 0.958 54.088 53.050 0.134 0.000 0.893 345 N CB 0.104 38.669 38.487 0.130 0.000 0.975 345 N HN 0.222 nan 8.380 nan 0.000 0.451 346 E N -1.409 118.840 120.200 0.082 0.000 3.070 346 E HA -0.206 4.143 4.350 -0.000 0.000 0.285 346 E C -0.819 175.801 176.600 0.034 0.000 0.972 346 E CA 0.290 56.715 56.400 0.041 0.000 0.915 346 E CB -1.294 28.409 29.700 0.004 0.000 1.466 346 E HN 0.395 nan 8.360 nan 0.000 0.432 347 Q N 0.489 120.318 119.800 0.050 0.000 3.091 347 Q HA 0.129 4.469 4.340 -0.000 0.000 0.301 347 Q C 0.788 176.807 176.000 0.031 0.000 1.337 347 Q CA 0.211 56.036 55.803 0.036 0.000 1.083 347 Q CB 1.082 29.848 28.738 0.046 0.000 1.477 347 Q HN 0.230 nan 8.270 nan 0.000 0.537 348 E N 0.837 121.051 120.200 0.023 0.000 2.150 348 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 348 E C 1.247 177.850 176.600 0.006 0.000 0.985 348 E CA 0.875 57.285 56.400 0.017 0.000 0.814 348 E CB 0.161 29.874 29.700 0.022 0.000 0.752 348 E HN 0.479 nan 8.360 nan 0.000 0.466 349 L N -0.484 120.742 121.223 0.004 0.000 2.023 349 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 349 L C 2.310 179.169 176.870 -0.018 0.000 1.073 349 L CA 0.864 55.703 54.840 -0.002 0.000 0.745 349 L CB -0.366 41.685 42.059 -0.013 0.000 0.900 349 L HN 0.185 nan 8.230 nan 0.000 0.435 350 L N -0.474 120.723 121.223 -0.043 0.000 2.131 350 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 350 L C 2.834 179.776 176.870 0.119 0.000 1.092 350 L CA 0.974 55.775 54.840 -0.064 0.000 0.759 350 L CB -0.687 41.267 42.059 -0.175 0.000 0.903 350 L HN 0.243 nan 8.230 nan 0.000 0.435 351 A N 0.596 123.467 122.820 0.086 0.000 1.865 351 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 351 A C 2.206 179.804 177.584 0.024 0.000 1.191 351 A CA 1.811 53.897 52.037 0.080 0.000 0.623 351 A CB -0.725 18.294 19.000 0.031 0.000 0.826 351 A HN 0.329 nan 8.150 nan 0.000 0.444 352 I N -0.818 119.723 120.570 -0.049 0.000 2.163 352 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 352 I C 2.833 178.930 176.117 -0.033 0.000 1.085 352 I CA 1.590 62.810 61.300 -0.134 0.000 1.347 352 I CB -0.375 37.523 38.000 -0.171 0.000 1.044 352 I HN 0.380 nan 8.210 nan 0.000 0.408 353 S N 0.226 115.945 115.700 0.031 0.000 2.365 353 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 353 S C 2.151 176.809 174.600 0.097 0.000 1.039 353 S CA 1.712 59.950 58.200 0.062 0.000 1.033 353 S CB -0.266 62.971 63.200 0.061 0.000 0.887 353 S HN 0.503 nan 8.310 nan 0.000 0.447 354 A N 0.965 123.932 122.820 0.245 0.000 1.872 354 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 354 A C 2.190 179.811 177.584 0.061 0.000 1.187 354 A CA 1.234 53.433 52.037 0.269 0.000 0.614 354 A CB -0.853 18.397 19.000 0.416 0.000 0.826 354 A HN 0.535 nan 8.150 nan 0.000 0.442 355 L N -0.910 120.334 121.223 0.035 0.000 2.081 355 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 355 L C 2.847 179.671 176.870 -0.077 0.000 1.080 355 L CA 1.548 56.370 54.840 -0.029 0.000 0.754 355 L CB -0.347 41.671 42.059 -0.069 0.000 0.893 355 L HN 0.355 nan 8.230 nan 0.000 0.433 356 R N -0.963 119.485 120.500 -0.087 0.000 2.081 356 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 356 R C 2.418 178.601 176.300 -0.195 0.000 1.131 356 R CA 1.022 57.066 56.100 -0.093 0.000 0.960 356 R CB -0.188 30.081 30.300 -0.050 0.000 0.856 356 R HN 0.154 nan 8.270 nan 0.000 0.436 357 R N 0.016 120.297 120.500 -0.366 0.000 2.120 357 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 357 R C 2.307 178.241 176.300 -0.609 0.000 1.123 357 R CA 0.900 56.592 56.100 -0.680 0.000 0.975 357 R CB -1.041 28.349 30.300 -1.517 0.000 0.866 357 R HN 0.326 nan 8.270 nan 0.000 0.446 358 C N 0.418 119.491 119.300 -0.378 0.000 2.453 358 C HA -0.011 4.448 4.460 -0.000 0.000 0.277 358 C C 2.649 177.572 174.990 -0.111 0.000 1.262 358 C CA 0.544 59.479 59.018 -0.139 0.000 1.718 358 C CB -0.954 26.789 27.740 0.006 0.000 2.031 358 C HN 0.390 nan 8.230 nan 0.000 0.480 359 L N 0.282 121.442 121.223 -0.105 0.000 2.395 359 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 359 L C 2.474 179.293 176.870 -0.086 0.000 1.130 359 L CA 1.017 55.809 54.840 -0.080 0.000 0.826 359 L CB -0.664 41.370 42.059 -0.042 0.000 0.941 359 L HN 0.448 nan 8.230 nan 0.000 0.451 360 E N 0.427 120.561 120.200 -0.110 0.000 2.110 360 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 360 E C 2.185 178.737 176.600 -0.081 0.000 0.988 360 E CA 1.108 57.451 56.400 -0.095 0.000 0.804 360 E CB -0.031 29.592 29.700 -0.129 0.000 0.745 360 E HN 0.500 nan 8.360 nan 0.000 0.458 361 L N -0.220 120.949 121.223 -0.090 0.000 2.270 361 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 361 L C 1.204 178.046 176.870 -0.047 0.000 1.104 361 L CA 0.598 55.409 54.840 -0.049 0.000 0.804 361 L CB 0.249 42.297 42.059 -0.018 0.000 0.937 361 L HN -0.135 nan 8.230 nan 0.000 0.450 362 K N 0.397 120.755 120.400 -0.070 0.000 2.764 362 K HA 0.219 4.539 4.320 -0.000 0.000 0.239 362 K C -2.259 174.243 176.600 -0.164 0.000 1.048 362 K CA -1.212 55.016 56.287 -0.099 0.000 1.057 362 K CB 1.571 34.027 32.500 -0.073 0.000 1.251 362 K HN -0.283 nan 8.250 nan 0.000 0.524 363 P HA -0.054 nan 4.420 nan 0.000 0.242 363 P C -0.279 176.538 177.300 -0.805 0.000 1.197 363 P CA 0.689 63.600 63.100 -0.315 0.000 0.765 363 P CB 0.167 31.760 31.700 -0.179 0.000 0.936 364 D N -2.237 117.714 120.400 -0.748 0.000 2.538 364 D HA -0.004 4.636 4.640 -0.000 0.000 0.231 364 D C -0.020 176.085 176.300 -0.324 0.000 1.229 364 D CA -0.467 53.023 54.000 -0.850 0.000 0.828 364 D CB -0.837 39.566 40.800 -0.662 0.000 1.035 364 D HN -0.100 nan 8.370 nan 0.000 0.495 365 N N 1.988 120.561 118.700 -0.212 0.000 2.434 365 N HA -0.024 4.716 4.740 -0.000 0.000 0.273 365 N C 0.886 176.391 175.510 -0.009 0.000 1.210 365 N CA 0.202 53.201 53.050 -0.084 0.000 0.992 365 N CB 0.795 39.249 38.487 -0.055 0.000 1.355 365 N HN 0.250 nan 8.380 nan 0.000 0.495 366 Q N 0.908 120.712 119.800 0.006 0.000 2.124 366 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 366 Q C 1.471 177.676 176.000 0.341 0.000 0.977 366 Q CA 2.041 57.914 55.803 0.117 0.000 0.850 366 Q CB 0.018 28.729 28.738 -0.044 0.000 0.901 366 Q HN 0.706 nan 8.270 nan 0.000 0.429 367 T N -0.698 113.970 114.554 0.191 0.000 2.821 367 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 367 T C 2.034 176.778 174.700 0.073 0.000 1.046 367 T CA 0.955 63.137 62.100 0.136 0.000 1.139 367 T CB -0.276 68.621 68.868 0.047 0.000 0.871 367 T HN 0.276 nan 8.240 nan 0.000 0.454 368 A N 1.367 124.213 122.820 0.043 0.000 1.969 368 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 368 A C 2.330 179.942 177.584 0.047 0.000 1.169 368 A CA 0.953 52.995 52.037 0.008 0.000 0.635 368 A CB -0.838 18.155 19.000 -0.011 0.000 0.810 368 A HN 0.497 nan 8.150 nan 0.000 0.445 369 L N -1.912 119.392 121.223 0.136 0.000 1.973 369 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 369 L C 2.688 179.658 176.870 0.167 0.000 1.073 369 L CA 1.778 56.740 54.840 0.204 0.000 0.746 369 L CB -0.473 41.802 42.059 0.360 0.000 0.891 369 L HN 0.426 nan 8.230 nan 0.000 0.433 370 M N 0.042 119.752 119.600 0.184 0.000 2.144 370 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 370 M C 2.125 178.408 176.300 -0.029 0.000 1.067 370 M CA 2.085 57.364 55.300 -0.034 0.000 1.095 370 M CB -0.482 32.024 32.600 -0.157 0.000 1.365 370 M HN 0.258 nan 8.290 nan 0.000 0.406 371 A N -0.807 122.005 122.820 -0.013 0.000 1.929 371 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 371 A C 2.059 179.593 177.584 -0.083 0.000 1.176 371 A CA 1.485 53.493 52.037 -0.048 0.000 0.628 371 A CB -0.965 18.000 19.000 -0.059 0.000 0.816 371 A HN 0.540 nan 8.150 nan 0.000 0.444 372 L N -0.324 120.840 121.223 -0.098 0.000 2.141 372 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 372 L C 2.574 179.282 176.870 -0.270 0.000 1.094 372 L CA 1.912 56.606 54.840 -0.242 0.000 0.763 372 L CB -0.661 41.289 42.059 -0.182 0.000 0.908 372 L HN 0.330 nan 8.230 nan 0.000 0.437 373 A N -1.126 121.677 122.820 -0.028 0.000 1.855 373 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 373 A C 2.259 179.881 177.584 0.063 0.000 1.191 373 A CA 1.870 53.968 52.037 0.101 0.000 0.613 373 A CB -1.126 17.918 19.000 0.074 0.000 0.829 373 A HN 0.247 nan 8.150 nan 0.000 0.442 374 V N 0.089 120.006 119.914 0.004 0.000 2.252 374 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 374 V C 2.821 178.928 176.094 0.023 0.000 1.056 374 V CA 2.539 64.852 62.300 0.022 0.000 1.022 374 V CB -0.889 30.939 31.823 0.008 0.000 0.641 374 V HN 0.572 nan 8.190 nan 0.000 0.445 375 S N -0.887 114.781 115.700 -0.052 0.000 2.400 375 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 375 S C 1.694 176.283 174.600 -0.019 0.000 1.025 375 S CA 1.630 59.783 58.200 -0.077 0.000 0.993 375 S CB -0.434 62.654 63.200 -0.186 0.000 0.808 375 S HN 0.568 nan 8.310 nan 0.000 0.478 376 F N 1.707 121.672 119.950 0.025 0.000 2.039 376 F HA -0.148 4.379 4.527 -0.000 0.000 0.294 376 F C 2.928 178.739 175.800 0.018 0.000 1.130 376 F CA 1.094 59.105 58.000 0.019 0.000 1.189 376 F CB -1.064 37.945 39.000 0.016 0.000 0.983 376 F HN 0.114 nan 8.300 nan 0.000 0.471 377 T N 0.248 114.939 114.554 0.228 0.000 2.649 377 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 377 T C 1.509 176.276 174.700 0.111 0.000 1.036 377 T CA 1.788 63.969 62.100 0.134 0.000 1.157 377 T CB -0.535 68.400 68.868 0.111 0.000 0.861 377 T HN 0.174 nan 8.240 nan 0.000 0.445 378 N N 0.957 119.718 118.700 0.102 0.000 2.289 378 N HA -0.065 4.674 4.740 -0.000 0.000 0.184 378 N C 1.494 177.050 175.510 0.076 0.000 1.016 378 N CA 0.763 53.860 53.050 0.078 0.000 0.872 378 N CB -0.167 38.356 38.487 0.061 0.000 0.973 378 N HN 0.451 nan 8.380 nan 0.000 0.433 379 E N 0.302 120.562 120.200 0.100 0.000 2.437 379 E HA 0.136 4.486 4.350 -0.000 0.000 0.189 379 E C -0.052 176.598 176.600 0.082 0.000 1.054 379 E CA -0.163 56.294 56.400 0.094 0.000 0.874 379 E CB 0.049 29.826 29.700 0.128 0.000 1.011 379 E HN 0.020 nan 8.360 nan 0.000 0.474 380 S N 0.076 115.821 115.700 0.075 0.000 3.445 380 S HA -0.192 4.278 4.470 -0.000 0.000 0.319 380 S C 0.533 175.150 174.600 0.028 0.000 1.209 380 S CA 0.362 58.590 58.200 0.046 0.000 0.934 380 S CB -1.493 61.725 63.200 0.029 0.000 0.999 380 S HN 0.352 nan 8.310 nan 0.000 0.582 381 L N 1.743 122.997 121.223 0.052 0.000 2.480 381 L HA 0.123 4.463 4.340 -0.000 0.000 0.243 381 L C 1.701 178.529 176.870 -0.071 0.000 1.315 381 L CA -0.553 54.272 54.840 -0.025 0.000 1.231 381 L CB 0.027 42.069 42.059 -0.029 0.000 1.444 381 L HN 0.219 nan 8.230 nan 0.000 0.409 382 Q N 1.016 120.787 119.800 -0.048 0.000 2.096 382 Q HA -0.230 4.109 4.340 -0.000 0.000 0.204 382 Q C 2.011 177.972 176.000 -0.065 0.000 0.982 382 Q CA 1.458 57.237 55.803 -0.040 0.000 0.850 382 Q CB -0.318 28.384 28.738 -0.060 0.000 0.901 382 Q HN 0.611 nan 8.270 nan 0.000 0.422 383 R N 1.132 121.571 120.500 -0.102 0.000 2.103 383 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 383 R C 2.184 178.387 176.300 -0.161 0.000 1.132 383 R CA 2.073 58.109 56.100 -0.107 0.000 0.925 383 R CB -0.178 30.052 30.300 -0.117 0.000 0.842 383 R HN 0.163 nan 8.270 nan 0.000 0.430 384 Q N 0.245 119.840 119.800 -0.342 0.000 2.135 384 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 384 Q C 2.189 178.024 176.000 -0.274 0.000 0.981 384 Q CA 2.086 57.571 55.803 -0.530 0.000 0.856 384 Q CB -0.343 27.563 28.738 -1.386 0.000 0.902 384 Q HN 0.571 nan 8.270 nan 0.000 0.425 385 A N 0.008 122.743 122.820 -0.142 0.000 1.892 385 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 385 A C 2.298 179.922 177.584 0.066 0.000 1.188 385 A CA 1.697 53.819 52.037 0.143 0.000 0.631 385 A CB -1.209 17.871 19.000 0.132 0.000 0.822 385 A HN 0.556 nan 8.150 nan 0.000 0.447 386 C N -0.863 118.439 119.300 0.004 0.000 2.429 386 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 386 C C 2.643 177.653 174.990 0.033 0.000 1.262 386 C CA 1.101 60.114 59.018 -0.008 0.000 1.733 386 C CB -1.377 26.361 27.740 -0.005 0.000 2.010 386 C HN 0.701 nan 8.230 nan 0.000 0.483 387 E N 0.661 120.877 120.200 0.027 0.000 2.058 387 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 387 E C 2.035 178.708 176.600 0.121 0.000 0.997 387 E CA 1.168 57.598 56.400 0.051 0.000 0.801 387 E CB -0.115 29.594 29.700 0.014 0.000 0.746 387 E HN 0.516 nan 8.360 nan 0.000 0.450 388 I N 0.902 121.572 120.570 0.166 0.000 2.202 388 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 388 I C 2.426 178.703 176.117 0.266 0.000 1.091 388 I CA 1.235 62.678 61.300 0.239 0.000 1.368 388 I CB -1.017 37.164 38.000 0.302 0.000 1.058 388 I HN 0.174 nan 8.210 nan 0.000 0.410 389 L N 0.141 121.491 121.223 0.210 0.000 2.127 389 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 389 L C 2.811 179.956 176.870 0.459 0.000 1.089 389 L CA 1.190 56.200 54.840 0.284 0.000 0.757 389 L CB -0.530 41.517 42.059 -0.020 0.000 0.899 389 L HN 0.245 nan 8.230 nan 0.000 0.434 390 R N 0.121 120.792 120.500 0.285 0.000 2.066 390 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 390 R C 1.848 178.260 176.300 0.186 0.000 1.131 390 R CA 1.772 58.006 56.100 0.223 0.000 0.955 390 R CB -0.109 30.259 30.300 0.113 0.000 0.851 390 R HN 0.293 nan 8.270 nan 0.000 0.432 391 D N -0.403 120.117 120.400 0.200 0.000 2.144 391 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 391 D C 1.406 177.880 176.300 0.289 0.000 0.984 391 D CA 1.017 55.132 54.000 0.192 0.000 0.834 391 D CB -0.415 40.538 40.800 0.256 0.000 0.955 391 D HN 0.371 nan 8.370 nan 0.000 0.465 392 W N 0.969 122.379 121.300 0.183 0.000 2.338 392 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 392 W C 2.031 178.622 176.519 0.120 0.000 1.212 392 W CA 0.863 58.318 57.345 0.182 0.000 1.264 392 W CB -0.331 29.237 29.460 0.180 0.000 1.142 392 W HN -0.060 nan 8.180 nan 0.000 0.512 393 L N 1.486 122.899 121.223 0.317 0.000 2.093 393 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 393 L C 2.798 179.624 176.870 -0.073 0.000 1.085 393 L CA 2.443 57.330 54.840 0.078 0.000 0.755 393 L CB -0.995 41.045 42.059 -0.031 0.000 0.904 393 L HN 0.164 nan 8.230 nan 0.000 0.435 394 R N -2.325 118.107 120.500 -0.114 0.000 2.119 394 R HA -0.140 4.200 4.340 -0.000 0.000 0.222 394 R C 1.595 177.727 176.300 -0.279 0.000 1.088 394 R CA 1.433 57.398 56.100 -0.225 0.000 0.984 394 R CB -0.917 29.195 30.300 -0.313 0.000 0.884 394 R HN 0.322 nan 8.270 nan 0.000 0.447 395 Y N 1.640 121.858 120.300 -0.137 0.000 2.477 395 Y HA 0.150 4.699 4.550 -0.000 0.000 0.303 395 Y C 0.042 175.769 175.900 -0.288 0.000 1.202 395 Y CA -0.133 57.862 58.100 -0.175 0.000 1.282 395 Y CB 0.752 39.123 38.460 -0.148 0.000 1.071 395 Y HN -0.026 nan 8.280 nan 0.000 0.510 396 T N 1.703 116.112 114.554 -0.241 0.000 2.947 396 T HA 0.135 4.485 4.350 -0.000 0.000 0.337 396 T C -1.828 172.728 174.700 -0.239 0.000 1.139 396 T CA -1.566 60.320 62.100 -0.356 0.000 0.992 396 T CB 1.139 69.640 68.868 -0.612 0.000 1.043 396 T HN -0.046 nan 8.240 nan 0.000 0.498 397 P HA -0.260 nan 4.420 nan 0.000 0.222 397 P C 1.425 178.642 177.300 -0.137 0.000 1.155 397 P CA 1.207 64.231 63.100 -0.127 0.000 0.890 397 P CB 0.193 31.824 31.700 -0.114 0.000 0.790 398 A N -2.626 120.036 122.820 -0.262 0.000 2.014 398 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 398 A C 1.294 178.772 177.584 -0.177 0.000 1.163 398 A CA 1.185 53.046 52.037 -0.294 0.000 0.652 398 A CB -1.202 17.487 19.000 -0.519 0.000 0.808 398 A HN 0.182 nan 8.150 nan 0.000 0.449 399 Y N -1.307 118.952 120.300 -0.068 0.000 2.467 399 Y HA 0.477 5.027 4.550 -0.000 0.000 0.250 399 Y C 2.266 178.056 175.900 -0.184 0.000 1.155 399 Y CA -0.665 57.353 58.100 -0.136 0.000 1.249 399 Y CB -0.721 37.627 38.460 -0.188 0.000 1.146 399 Y HN 0.269 nan 8.280 nan 0.000 0.524 400 A N 0.590 123.410 122.820 -0.000 0.000 1.933 400 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 400 A C 2.108 179.666 177.584 -0.043 0.000 1.175 400 A CA 2.023 54.030 52.037 -0.050 0.000 0.628 400 A CB -1.049 17.922 19.000 -0.049 0.000 0.814 400 A HN 0.668 nan 8.150 nan 0.000 0.444 401 H N -0.211 118.840 119.070 -0.032 0.000 2.521 401 H HA 0.042 4.598 4.556 -0.000 0.000 0.286 401 H C 1.533 176.848 175.328 -0.021 0.000 1.034 401 H CA 1.294 57.326 56.048 -0.027 0.000 1.278 401 H CB -0.524 29.225 29.762 -0.021 0.000 1.386 401 H HN 0.461 nan 8.280 nan 0.000 0.567 402 L N 0.930 121.785 121.223 -0.613 0.000 2.376 402 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 402 L C 0.917 177.670 176.870 -0.196 0.000 1.133 402 L CA 0.048 54.629 54.840 -0.433 0.000 0.816 402 L CB 0.035 41.848 42.059 -0.409 0.000 0.933 402 L HN 0.042 nan 8.230 nan 0.000 0.449 421 I N -0.728 119.840 120.570 -0.005 0.000 2.926 421 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 421 I C 0.126 176.238 176.117 -0.008 0.000 0.901 421 I CA -0.488 60.808 61.300 -0.005 0.000 2.327 421 I CB 0.135 38.132 38.000 -0.005 0.000 1.697 421 I HN -0.090 nan 8.210 nan 0.000 0.450 422 L N 2.039 123.256 121.223 -0.010 0.000 2.492 422 L HA 0.087 4.427 4.340 -0.000 0.000 0.280 422 L C 1.281 178.144 176.870 -0.011 0.000 1.240 422 L CA 0.288 55.121 54.840 -0.010 0.000 0.831 422 L CB -0.048 42.004 42.059 -0.012 0.000 1.100 422 L HN 0.437 nan 8.230 nan 0.000 0.505 423 G N 0.764 109.559 108.800 -0.010 0.000 3.302 423 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 423 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 423 G C 0.119 175.012 174.900 -0.012 0.000 1.297 423 G CA 0.140 45.235 45.100 -0.010 0.000 1.213 423 G HN 0.440 nan 8.290 nan 0.000 0.508 424 S N -0.640 115.051 115.700 -0.014 0.000 2.582 424 S HA 0.285 4.755 4.470 -0.000 0.000 0.287 424 S C 0.732 175.318 174.600 -0.023 0.000 1.146 424 S CA -0.886 57.303 58.200 -0.017 0.000 0.941 424 S CB 1.355 64.546 63.200 -0.016 0.000 1.115 424 S HN 0.088 nan 8.310 nan 0.000 0.458 425 L N 2.415 123.623 121.223 -0.025 0.000 3.921 425 L HA -0.244 4.096 4.340 -0.000 0.000 0.149 425 L C 1.067 177.914 176.870 -0.039 0.000 2.805 425 L CA 1.515 56.336 54.840 -0.031 0.000 1.767 425 L CB -0.696 41.342 42.059 -0.034 0.000 2.482 425 L HN 0.752 nan 8.230 nan 0.000 0.623 426 L N -1.665 119.524 121.223 -0.056 0.000 1.485 426 L HA -0.284 4.056 4.340 -0.000 0.000 0.352 426 L C 1.286 178.111 176.870 -0.075 0.000 1.031 426 L CA 1.574 56.366 54.840 -0.081 0.000 1.221 426 L CB -1.184 40.830 42.059 -0.075 0.000 0.496 426 L HN 1.201 nan 8.230 nan 0.000 0.226 427 S N -0.999 114.635 115.700 -0.109 0.000 3.023 427 S HA -0.230 4.240 4.470 -0.000 0.000 0.318 427 S C 0.409 175.033 174.600 0.041 0.000 1.285 427 S CA 1.583 59.749 58.200 -0.058 0.000 1.050 427 S CB -1.658 61.536 63.200 -0.011 0.000 1.161 427 S HN 0.928 nan 8.310 nan 0.000 0.702 428 D N 2.068 122.475 120.400 0.011 0.000 4.262 428 D HA -0.012 4.628 4.640 -0.000 0.000 0.186 428 D C 1.312 177.680 176.300 0.113 0.000 1.090 428 D CA 1.084 55.114 54.000 0.050 0.000 0.711 428 D CB 0.186 41.003 40.800 0.029 0.000 1.194 428 D HN 0.491 nan 8.370 nan 0.000 0.627 429 S N 2.252 117.990 115.700 0.062 0.000 2.433 429 S HA -0.322 4.148 4.470 -0.000 0.000 0.276 429 S C 1.903 176.521 174.600 0.029 0.000 1.122 429 S CA 1.800 60.025 58.200 0.041 0.000 1.277 429 S CB -0.439 62.770 63.200 0.015 0.000 1.198 429 S HN 0.664 nan 8.310 nan 0.000 0.440 430 L N 1.403 122.641 121.223 0.026 0.000 2.051 430 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 430 L C 1.994 178.858 176.870 -0.009 0.000 1.076 430 L CA 2.341 57.183 54.840 0.004 0.000 0.758 430 L CB -0.978 41.088 42.059 0.012 0.000 0.890 430 L HN 0.418 nan 8.230 nan 0.000 0.433 431 F N -0.366 119.538 119.950 -0.076 0.000 2.091 431 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 431 F C 2.043 177.773 175.800 -0.115 0.000 1.103 431 F CA 2.186 60.123 58.000 -0.104 0.000 1.228 431 F CB -0.641 38.299 39.000 -0.100 0.000 0.984 431 F HN 0.172 nan 8.300 nan 0.000 0.477 432 L N 0.697 121.609 121.223 -0.518 0.000 2.109 432 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 432 L C 2.525 179.161 176.870 -0.389 0.000 1.086 432 L CA 1.859 56.337 54.840 -0.603 0.000 0.760 432 L CB -0.916 41.045 42.059 -0.165 0.000 0.910 432 L HN 0.372 nan 8.230 nan 0.000 0.437 433 E N -0.787 119.278 120.200 -0.226 0.000 2.023 433 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 433 E C 2.142 178.644 176.600 -0.162 0.000 1.003 433 E CA 2.154 58.465 56.400 -0.149 0.000 0.809 433 E CB -0.122 29.527 29.700 -0.085 0.000 0.755 433 E HN 0.306 nan 8.360 nan 0.000 0.449 434 V N 1.562 121.371 119.914 -0.175 0.000 2.282 434 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 434 V C 2.575 178.560 176.094 -0.182 0.000 1.057 434 V CA 2.243 64.475 62.300 -0.114 0.000 1.032 434 V CB -0.593 31.149 31.823 -0.136 0.000 0.645 434 V HN 0.319 nan 8.190 nan 0.000 0.447 435 K N -0.304 119.825 120.400 -0.451 0.000 2.020 435 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 435 K C 2.162 178.591 176.600 -0.285 0.000 1.050 435 K CA 1.924 57.894 56.287 -0.529 0.000 0.929 435 K CB -0.161 31.839 32.500 -0.832 0.000 0.714 435 K HN 0.480 nan 8.250 nan 0.000 0.443 436 E N 0.559 120.621 120.200 -0.229 0.000 2.268 436 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 436 E C 2.104 178.661 176.600 -0.073 0.000 0.995 436 E CA 0.608 56.932 56.400 -0.127 0.000 0.836 436 E CB 0.023 29.655 29.700 -0.114 0.000 0.763 436 E HN 0.383 nan 8.360 nan 0.000 0.491 437 L N -0.290 120.905 121.223 -0.046 0.000 1.994 437 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 437 L C 2.354 179.196 176.870 -0.048 0.000 1.071 437 L CA 1.144 55.963 54.840 -0.036 0.000 0.745 437 L CB -0.456 41.606 42.059 0.005 0.000 0.892 437 L HN 0.059 nan 8.230 nan 0.000 0.431 438 F N -0.012 119.811 119.950 -0.211 0.000 2.234 438 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 438 F C 2.282 177.969 175.800 -0.188 0.000 1.087 438 F CA 1.054 58.918 58.000 -0.227 0.000 1.340 438 F CB -0.539 38.312 39.000 -0.249 0.000 1.031 438 F HN -0.048 nan 8.300 nan 0.000 0.500 439 L N -0.906 120.326 121.223 0.015 0.000 2.141 439 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 439 L C 2.643 179.498 176.870 -0.026 0.000 1.094 439 L CA 1.042 55.880 54.840 -0.005 0.000 0.763 439 L CB -0.907 41.146 42.059 -0.010 0.000 0.908 439 L HN 0.116 nan 8.230 nan 0.000 0.437 440 A N 0.007 122.796 122.820 -0.052 0.000 1.898 440 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 440 A C 2.553 180.098 177.584 -0.064 0.000 1.181 440 A CA 1.528 53.534 52.037 -0.052 0.000 0.620 440 A CB -0.672 18.289 19.000 -0.066 0.000 0.819 440 A HN 0.368 nan 8.150 nan 0.000 0.442 441 A N -0.353 122.371 122.820 -0.159 0.000 1.883 441 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 441 A C 2.207 179.748 177.584 -0.073 0.000 1.186 441 A CA 1.884 53.789 52.037 -0.220 0.000 0.624 441 A CB -1.201 17.380 19.000 -0.698 0.000 0.822 441 A HN 0.439 nan 8.150 nan 0.000 0.444 442 V N -0.112 119.756 119.914 -0.077 0.000 2.250 442 V HA -0.369 3.751 4.120 -0.000 0.000 0.253 442 V C 2.659 178.771 176.094 0.030 0.000 1.065 442 V CA 2.687 64.986 62.300 -0.003 0.000 1.039 442 V CB -0.743 31.083 31.823 0.005 0.000 0.647 442 V HN 0.583 nan 8.190 nan 0.000 0.446 443 R N -0.983 119.531 120.500 0.022 0.000 2.276 443 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 443 R C 2.043 178.373 176.300 0.049 0.000 1.017 443 R CA 0.448 56.568 56.100 0.032 0.000 1.010 443 R CB -0.355 29.958 30.300 0.023 0.000 0.900 443 R HN 0.464 nan 8.270 nan 0.000 0.469 444 L N -0.111 121.156 121.223 0.074 0.000 1.971 444 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 444 L C 0.461 177.378 176.870 0.079 0.000 1.072 444 L CA 1.396 56.298 54.840 0.103 0.000 0.758 444 L CB -0.101 42.066 42.059 0.180 0.000 0.889 444 L HN 0.177 nan 8.230 nan 0.000 0.433 445 D N -1.389 119.063 120.400 0.086 0.000 2.375 445 D HA 0.187 4.827 4.640 -0.000 0.000 0.259 445 D C -2.127 174.207 176.300 0.057 0.000 1.235 445 D CA -1.755 52.283 54.000 0.063 0.000 0.924 445 D CB 1.107 41.944 40.800 0.062 0.000 1.143 445 D HN -0.093 nan 8.370 nan 0.000 0.529 446 P HA 0.062 nan 4.420 nan 0.000 0.257 446 P C 1.087 178.405 177.300 0.030 0.000 1.325 446 P CA 0.260 63.381 63.100 0.035 0.000 0.850 446 P CB 0.243 31.960 31.700 0.028 0.000 1.324 447 T N -3.490 111.083 114.554 0.031 0.000 2.894 447 T HA 0.023 4.373 4.350 -0.000 0.000 0.258 447 T C 1.061 175.778 174.700 0.029 0.000 1.043 447 T CA 0.585 62.701 62.100 0.026 0.000 1.141 447 T CB -0.694 68.188 68.868 0.023 0.000 0.873 447 T HN 0.211 nan 8.240 nan 0.000 0.449 448 S N 0.301 116.023 115.700 0.037 0.000 2.681 448 S HA 0.716 5.186 4.470 -0.000 0.000 0.299 448 S C -0.631 173.999 174.600 0.051 0.000 1.113 448 S CA -1.121 57.104 58.200 0.042 0.000 1.013 448 S CB 1.072 64.299 63.200 0.044 0.000 1.076 448 S HN 0.371 nan 8.310 nan 0.000 0.534 449 I N 1.609 122.210 120.570 0.052 0.000 2.382 449 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 449 I C -0.749 175.413 176.117 0.075 0.000 1.002 449 I CA -0.511 60.821 61.300 0.054 0.000 1.135 449 I CB 1.580 39.601 38.000 0.034 0.000 1.288 449 I HN 0.652 nan 8.210 nan 0.000 0.448 450 D N 9.400 129.863 120.400 0.106 0.000 2.316 450 D HA 0.194 4.834 4.640 -0.000 0.000 0.245 450 D C -1.585 174.769 176.300 0.090 0.000 1.171 450 D CA -2.129 51.958 54.000 0.146 0.000 0.856 450 D CB 1.795 42.761 40.800 0.276 0.000 1.090 450 D HN 0.239 nan 8.370 nan 0.000 0.476 451 P HA -0.026 nan 4.420 nan 0.000 0.225 451 P C 0.410 177.702 177.300 -0.013 0.000 1.156 451 P CA 0.501 63.613 63.100 0.020 0.000 0.787 451 P CB 0.692 32.405 31.700 0.022 0.000 0.802 452 D N -0.358 120.046 120.400 0.007 0.000 2.183 452 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 452 D C 2.057 178.187 176.300 -0.283 0.000 0.969 452 D CA 0.659 54.569 54.000 -0.150 0.000 0.842 452 D CB -0.707 40.050 40.800 -0.071 0.000 0.957 452 D HN -0.038 nan 8.370 nan 0.000 0.484 453 V N 0.692 120.540 119.914 -0.111 0.000 2.323 453 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 453 V C 2.356 178.454 176.094 0.007 0.000 1.041 453 V CA 1.363 63.622 62.300 -0.069 0.000 1.025 453 V CB -0.270 31.502 31.823 -0.085 0.000 0.656 453 V HN 0.193 nan 8.190 nan 0.000 0.451 454 Q N -0.972 118.805 119.800 -0.039 0.000 2.119 454 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 454 Q C 2.455 178.338 176.000 -0.194 0.000 0.972 454 Q CA 1.905 57.659 55.803 -0.082 0.000 0.847 454 Q CB -1.145 27.552 28.738 -0.068 0.000 0.903 454 Q HN 0.765 nan 8.270 nan 0.000 0.433 455 C N 0.467 119.668 119.300 -0.166 0.000 2.413 455 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 455 C C 2.745 177.588 174.990 -0.245 0.000 1.224 455 C CA 1.505 60.416 59.018 -0.180 0.000 1.732 455 C CB -1.245 26.443 27.740 -0.087 0.000 2.050 455 C HN 0.615 nan 8.230 nan 0.000 0.463 456 G N 0.579 109.249 108.800 -0.216 0.000 2.545 456 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 456 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 456 G C 1.511 176.136 174.900 -0.458 0.000 1.218 456 G CA 1.227 46.139 45.100 -0.313 0.000 0.787 456 G HN 0.600 nan 8.290 nan 0.000 0.571 457 L N 1.780 122.795 121.223 -0.348 0.000 2.129 457 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 457 L C 2.779 179.469 176.870 -0.301 0.000 1.087 457 L CA 2.354 56.979 54.840 -0.358 0.000 0.757 457 L CB -0.911 41.093 42.059 -0.092 0.000 0.896 457 L HN 0.208 nan 8.230 nan 0.000 0.434 458 G N -1.520 107.040 108.800 -0.399 0.000 2.404 458 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 458 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 458 G C 1.583 176.249 174.900 -0.390 0.000 1.174 458 G CA 0.877 45.572 45.100 -0.674 0.000 0.780 458 G HN 0.294 nan 8.290 nan 0.000 0.537 459 V N 1.028 120.779 119.914 -0.273 0.000 2.278 459 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 459 V C 2.973 179.051 176.094 -0.027 0.000 1.062 459 V CA 1.869 64.174 62.300 0.008 0.000 1.038 459 V CB -0.449 31.357 31.823 -0.029 0.000 0.646 459 V HN 0.362 nan 8.190 nan 0.000 0.447 460 L N -1.705 119.407 121.223 -0.184 0.000 2.027 460 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 460 L C 2.369 179.222 176.870 -0.027 0.000 1.074 460 L CA 1.793 56.541 54.840 -0.153 0.000 0.745 460 L CB -0.629 41.175 42.059 -0.424 0.000 0.898 460 L HN 0.230 nan 8.230 nan 0.000 0.433 461 F N 0.183 120.116 119.950 -0.029 0.000 2.202 461 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 461 F C 2.445 178.223 175.800 -0.037 0.000 1.082 461 F CA 1.427 59.414 58.000 -0.022 0.000 1.313 461 F CB -0.320 38.641 39.000 -0.064 0.000 1.024 461 F HN 0.206 nan 8.300 nan 0.000 0.495 462 N N 0.746 119.580 118.700 0.223 0.000 2.142 462 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 462 N C 1.719 177.299 175.510 0.117 0.000 1.023 462 N CA 1.096 54.299 53.050 0.254 0.000 0.852 462 N CB -0.263 38.455 38.487 0.384 0.000 0.998 462 N HN 0.184 nan 8.380 nan 0.000 0.424 463 L N -0.155 121.108 121.223 0.066 0.000 2.042 463 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 463 L C 2.111 178.884 176.870 -0.162 0.000 1.076 463 L CA 1.460 56.280 54.840 -0.033 0.000 0.749 463 L CB -0.679 41.345 42.059 -0.057 0.000 0.893 463 L HN 0.321 nan 8.230 nan 0.000 0.432 464 S N -0.685 114.920 115.700 -0.157 0.000 2.603 464 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 464 S C 1.594 176.066 174.600 -0.213 0.000 0.967 464 S CA 0.391 58.457 58.200 -0.223 0.000 0.920 464 S CB 0.186 63.406 63.200 0.034 0.000 0.773 464 S HN 0.596 nan 8.310 nan 0.000 0.529 465 G N 1.104 109.680 108.800 -0.375 0.000 2.205 465 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 465 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 465 G C -0.083 174.338 174.900 -0.799 0.000 0.980 465 G CA 0.261 44.908 45.100 -0.754 0.000 0.632 465 G HN 0.631 nan 8.290 nan 0.000 0.533 466 E N 0.555 120.541 120.200 -0.355 0.000 1.842 466 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 466 E C 0.906 177.408 176.600 -0.165 0.000 1.171 466 E CA -0.458 55.834 56.400 -0.179 0.000 1.127 466 E CB -0.164 29.545 29.700 0.015 0.000 1.100 466 E HN 0.678 nan 8.360 nan 0.000 0.456 467 Y N 1.083 121.397 120.300 0.024 0.000 2.163 467 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 467 Y C 2.243 178.136 175.900 -0.011 0.000 1.136 467 Y CA 0.902 59.023 58.100 0.035 0.000 1.147 467 Y CB 0.106 38.588 38.460 0.038 0.000 0.987 467 Y HN 0.432 nan 8.280 nan 0.000 0.509 468 D N 0.328 120.787 120.400 0.098 0.000 2.263 468 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 468 D C 1.298 177.538 176.300 -0.101 0.000 0.971 468 D CA 1.094 55.100 54.000 0.010 0.000 0.867 468 D CB -0.462 40.335 40.800 -0.004 0.000 0.929 468 D HN 0.311 nan 8.370 nan 0.000 0.492 469 K N 0.330 120.583 120.400 -0.244 0.000 2.116 469 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 469 K C 2.253 178.604 176.600 -0.415 0.000 1.052 469 K CA 0.977 56.945 56.287 -0.533 0.000 0.952 469 K CB -0.051 31.735 32.500 -1.190 0.000 0.729 469 K HN 0.172 nan 8.250 nan 0.000 0.446 470 A N 1.209 123.933 122.820 -0.159 0.000 1.969 470 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 470 A C 2.332 179.971 177.584 0.092 0.000 1.169 470 A CA 1.025 53.083 52.037 0.036 0.000 0.635 470 A CB -0.552 18.605 19.000 0.263 0.000 0.810 470 A HN 0.027 nan 8.150 nan 0.000 0.445 471 V N 0.929 120.923 119.914 0.134 0.000 2.214 471 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 471 V C 2.248 178.369 176.094 0.046 0.000 1.051 471 V CA 2.451 64.832 62.300 0.135 0.000 1.003 471 V CB -0.916 30.950 31.823 0.071 0.000 0.635 471 V HN 0.546 nan 8.190 nan 0.000 0.447 472 D N -0.509 119.876 120.400 -0.027 0.000 2.192 472 D HA -0.252 4.388 4.640 -0.000 0.000 0.189 472 D C 2.154 178.421 176.300 -0.054 0.000 1.007 472 D CA 2.110 56.080 54.000 -0.050 0.000 0.859 472 D CB -0.713 40.034 40.800 -0.089 0.000 0.936 472 D HN 0.519 nan 8.370 nan 0.000 0.447 473 C N -0.027 119.219 119.300 -0.091 0.000 2.418 473 C HA -0.153 4.307 4.460 -0.000 0.000 0.280 473 C C 2.734 177.634 174.990 -0.151 0.000 1.223 473 C CA 0.333 59.263 59.018 -0.146 0.000 1.736 473 C CB -1.471 26.124 27.740 -0.242 0.000 2.056 473 C HN 0.299 nan 8.230 nan 0.000 0.459 474 F N 0.678 120.594 119.950 -0.058 0.000 2.202 474 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 474 F C 2.588 178.264 175.800 -0.207 0.000 1.082 474 F CA 1.706 59.632 58.000 -0.124 0.000 1.313 474 F CB -0.658 38.274 39.000 -0.114 0.000 1.024 474 F HN 0.237 nan 8.300 nan 0.000 0.495 475 T N -0.593 113.959 114.554 -0.002 0.000 2.896 475 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 475 T C 2.210 176.862 174.700 -0.080 0.000 1.050 475 T CA 1.044 63.090 62.100 -0.090 0.000 1.140 475 T CB -0.345 68.497 68.868 -0.043 0.000 0.877 475 T HN 0.301 nan 8.240 nan 0.000 0.457 476 A N 1.238 124.027 122.820 -0.052 0.000 1.968 476 A HA 0.306 4.626 4.320 -0.000 0.000 0.217 476 A C 2.554 180.114 177.584 -0.040 0.000 1.169 476 A CA 1.511 53.526 52.037 -0.037 0.000 0.638 476 A CB -0.827 18.157 19.000 -0.027 0.000 0.812 476 A HN 0.475 nan 8.150 nan 0.000 0.446 477 A N -0.278 122.509 122.820 -0.056 0.000 1.930 477 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 477 A C 2.098 179.637 177.584 -0.076 0.000 1.175 477 A CA 1.314 53.321 52.037 -0.051 0.000 0.627 477 A CB -0.490 18.483 19.000 -0.046 0.000 0.815 477 A HN 0.452 nan 8.150 nan 0.000 0.443 478 L N 0.361 121.491 121.223 -0.155 0.000 2.156 478 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 478 L C 2.802 179.630 176.870 -0.070 0.000 1.095 478 L CA 1.316 56.017 54.840 -0.232 0.000 0.770 478 L CB -0.309 41.376 42.059 -0.622 0.000 0.914 478 L HN 0.588 nan 8.230 nan 0.000 0.439 479 S N -1.230 114.445 115.700 -0.042 0.000 2.537 479 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 479 S C 1.508 176.126 174.600 0.029 0.000 0.981 479 S CA 0.846 59.056 58.200 0.016 0.000 0.948 479 S CB -0.106 63.101 63.200 0.012 0.000 0.759 479 S HN 0.206 nan 8.310 nan 0.000 0.531 480 V N 0.225 120.151 119.914 0.019 0.000 2.908 480 V HA 0.341 4.461 4.120 -0.000 0.000 0.240 480 V C 1.349 177.469 176.094 0.044 0.000 1.117 480 V CA 0.382 62.702 62.300 0.033 0.000 1.133 480 V CB -0.187 31.654 31.823 0.030 0.000 0.857 480 V HN 0.303 nan 8.190 nan 0.000 0.478 481 R N 1.442 121.962 120.500 0.033 0.000 2.860 481 R HA 0.254 4.594 4.340 -0.000 0.000 0.282 481 R C -2.073 174.286 176.300 0.098 0.000 1.408 481 R CA -1.362 54.771 56.100 0.054 0.000 1.636 481 R CB 0.932 31.249 30.300 0.028 0.000 1.187 481 R HN 0.322 nan 8.270 nan 0.000 0.611 482 P HA -0.021 nan 4.420 nan 0.000 0.247 482 P C -0.294 177.255 177.300 0.415 0.000 1.225 482 P CA 0.596 63.895 63.100 0.332 0.000 0.768 482 P CB 0.392 32.248 31.700 0.260 0.000 1.020 483 N N -0.295 118.574 118.700 0.283 0.000 2.204 483 N HA 0.027 4.767 4.740 -0.000 0.000 0.219 483 N C -0.034 175.643 175.510 0.278 0.000 1.151 483 N CA 0.051 53.262 53.050 0.268 0.000 0.867 483 N CB 0.117 38.709 38.487 0.174 0.000 1.043 483 N HN 0.054 nan 8.380 nan 0.000 0.516 484 D N 0.963 121.507 120.400 0.239 0.000 2.483 484 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 484 D C 1.095 177.499 176.300 0.173 0.000 1.173 484 D CA -0.555 53.477 54.000 0.054 0.000 0.964 484 D CB 0.132 40.903 40.800 -0.048 0.000 1.046 484 D HN 0.302 nan 8.370 nan 0.000 0.517 485 Y N 2.007 122.423 120.300 0.193 0.000 2.333 485 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 485 Y C 1.811 177.758 175.900 0.078 0.000 1.144 485 Y CA 0.125 58.324 58.100 0.165 0.000 1.228 485 Y CB -0.277 38.145 38.460 -0.064 0.000 0.985 485 Y HN 0.241 nan 8.280 nan 0.000 0.542 486 L N 1.244 122.185 121.223 -0.470 0.000 1.990 486 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 486 L C 2.012 178.880 176.870 -0.003 0.000 1.072 486 L CA 2.083 56.817 54.840 -0.177 0.000 0.755 486 L CB -0.936 40.952 42.059 -0.285 0.000 0.889 486 L HN 0.517 nan 8.230 nan 0.000 0.432 487 L N -2.625 118.557 121.223 -0.068 0.000 2.240 487 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 487 L C 2.427 179.183 176.870 -0.189 0.000 1.106 487 L CA 0.758 55.524 54.840 -0.124 0.000 0.793 487 L CB -0.548 41.431 42.059 -0.134 0.000 0.927 487 L HN 0.291 nan 8.230 nan 0.000 0.446 488 W N 0.807 122.106 121.300 -0.001 0.000 2.355 488 W HA -0.213 4.447 4.660 0.000 0.000 0.309 488 W C 2.626 179.140 176.519 -0.008 0.000 1.206 488 W CA 1.514 58.863 57.345 0.006 0.000 1.284 488 W CB -0.401 29.097 29.460 0.063 0.000 1.145 488 W HN 0.220 nan 8.180 nan 0.000 0.502 489 N N 0.623 119.530 118.700 0.344 0.000 2.069 489 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 489 N C 1.592 177.167 175.510 0.108 0.000 1.031 489 N CA 1.840 55.101 53.050 0.352 0.000 0.852 489 N CB -0.276 38.490 38.487 0.464 0.000 1.018 489 N HN -0.010 nan 8.380 nan 0.000 0.423 490 K N -0.340 119.990 120.400 -0.116 0.000 2.057 490 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 490 K C 1.876 178.053 176.600 -0.705 0.000 1.049 490 K CA 1.090 57.078 56.287 -0.499 0.000 0.931 490 K CB -0.384 31.596 32.500 -0.867 0.000 0.714 490 K HN 0.211 nan 8.250 nan 0.000 0.440 491 L N 0.846 121.726 121.223 -0.570 0.000 2.046 491 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 491 L C 2.115 178.845 176.870 -0.233 0.000 1.077 491 L CA 2.052 56.692 54.840 -0.334 0.000 0.747 491 L CB -0.968 40.962 42.059 -0.215 0.000 0.896 491 L HN 0.183 nan 8.230 nan 0.000 0.432 492 G N -1.186 107.441 108.800 -0.288 0.000 2.418 492 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 492 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 492 G C 1.582 176.304 174.900 -0.296 0.000 1.158 492 G CA 0.851 45.589 45.100 -0.603 0.000 0.771 492 G HN 0.647 nan 8.290 nan 0.000 0.545 493 A N 0.441 123.228 122.820 -0.056 0.000 1.855 493 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 493 A C 2.545 180.081 177.584 -0.079 0.000 1.191 493 A CA 2.471 54.523 52.037 0.025 0.000 0.613 493 A CB -1.092 17.921 19.000 0.020 0.000 0.829 493 A HN 0.284 nan 8.150 nan 0.000 0.442 494 T N 0.719 115.221 114.554 -0.087 0.000 2.699 494 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 494 T C 1.813 176.479 174.700 -0.057 0.000 1.036 494 T CA 1.641 63.743 62.100 0.004 0.000 1.147 494 T CB -0.456 68.524 68.868 0.188 0.000 0.862 494 T HN 0.345 nan 8.240 nan 0.000 0.446 495 L N 0.655 121.836 121.223 -0.070 0.000 2.017 495 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 495 L C 3.090 179.901 176.870 -0.098 0.000 1.073 495 L CA 1.273 56.069 54.840 -0.073 0.000 0.745 495 L CB -0.722 41.281 42.059 -0.094 0.000 0.894 495 L HN 0.244 nan 8.230 nan 0.000 0.432 496 A N 0.213 122.972 122.820 -0.102 0.000 1.908 496 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 496 A C 1.951 179.444 177.584 -0.152 0.000 1.181 496 A CA 2.109 54.100 52.037 -0.076 0.000 0.627 496 A CB -0.661 18.340 19.000 0.003 0.000 0.818 496 A HN 0.457 nan 8.150 nan 0.000 0.445 497 N N -0.084 118.445 118.700 -0.285 0.000 2.520 497 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 497 N C 1.264 176.451 175.510 -0.538 0.000 1.068 497 N CA 1.111 53.803 53.050 -0.596 0.000 0.911 497 N CB -0.279 37.481 38.487 -1.212 0.000 0.961 497 N HN 0.478 nan 8.380 nan 0.000 0.446 498 G N -0.291 108.367 108.800 -0.237 0.000 3.605 498 G HA2 0.023 3.983 3.960 -0.000 0.000 0.277 498 G HA3 0.023 3.983 3.960 -0.000 0.000 0.277 498 G C 0.066 174.946 174.900 -0.034 0.000 1.093 498 G CA -0.401 44.668 45.100 -0.051 0.000 0.821 498 G HN 0.044 nan 8.290 nan 0.000 0.532 499 N N 0.274 118.938 118.700 -0.058 0.000 2.714 499 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 499 N C 0.258 175.753 175.510 -0.025 0.000 1.117 499 N CA 0.847 53.877 53.050 -0.033 0.000 0.719 499 N CB -0.840 37.639 38.487 -0.013 0.000 1.081 499 N HN 0.515 nan 8.380 nan 0.000 0.557 500 Q N -0.532 119.248 119.800 -0.034 0.000 3.091 500 Q HA 0.293 4.633 4.340 -0.000 0.000 0.301 500 Q C 0.772 176.751 176.000 -0.035 0.000 1.337 500 Q CA -0.139 55.646 55.803 -0.029 0.000 1.083 500 Q CB 0.478 29.198 28.738 -0.031 0.000 1.477 500 Q HN 0.154 nan 8.270 nan 0.000 0.537 501 S N 1.166 116.852 115.700 -0.022 0.000 2.356 501 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 501 S C 1.717 176.306 174.600 -0.017 0.000 1.032 501 S CA 1.405 59.597 58.200 -0.013 0.000 1.005 501 S CB 0.195 63.392 63.200 -0.004 0.000 0.867 501 S HN 0.500 nan 8.310 nan 0.000 0.449 502 E N 0.991 121.180 120.200 -0.019 0.000 2.106 502 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 502 E C 1.813 178.395 176.600 -0.029 0.000 0.984 502 E CA 1.156 57.544 56.400 -0.019 0.000 0.806 502 E CB -0.068 29.624 29.700 -0.014 0.000 0.750 502 E HN 0.372 nan 8.360 nan 0.000 0.458 503 E N -0.386 119.793 120.200 -0.036 0.000 2.152 503 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 503 E C 1.720 178.263 176.600 -0.095 0.000 0.983 503 E CA 0.990 57.365 56.400 -0.042 0.000 0.818 503 E CB -0.208 29.475 29.700 -0.028 0.000 0.758 503 E HN 0.348 nan 8.360 nan 0.000 0.467 504 A N 0.401 123.139 122.820 -0.138 0.000 1.873 504 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 504 A C 2.428 179.781 177.584 -0.386 0.000 1.186 504 A CA 1.193 53.036 52.037 -0.324 0.000 0.616 504 A CB -0.802 18.072 19.000 -0.210 0.000 0.823 504 A HN 0.132 nan 8.150 nan 0.000 0.442 505 V N 0.198 120.063 119.914 -0.081 0.000 2.278 505 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 505 V C 3.076 179.152 176.094 -0.029 0.000 1.062 505 V CA 2.302 64.622 62.300 0.033 0.000 1.038 505 V CB -1.344 30.489 31.823 0.016 0.000 0.646 505 V HN 0.636 nan 8.190 nan 0.000 0.447 506 A N -0.316 122.466 122.820 -0.062 0.000 1.908 506 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 506 A C 2.416 179.951 177.584 -0.081 0.000 1.181 506 A CA 2.338 54.338 52.037 -0.061 0.000 0.627 506 A CB -0.811 18.167 19.000 -0.036 0.000 0.818 506 A HN 0.630 nan 8.150 nan 0.000 0.445 507 A N -1.335 121.433 122.820 -0.087 0.000 1.898 507 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 507 A C 2.113 179.692 177.584 -0.008 0.000 1.181 507 A CA 1.456 53.505 52.037 0.021 0.000 0.620 507 A CB -0.823 18.154 19.000 -0.039 0.000 0.819 507 A HN 0.654 nan 8.150 nan 0.000 0.442 508 Y N -0.535 119.787 120.300 0.037 0.000 2.163 508 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 508 Y C 2.799 178.674 175.900 -0.042 0.000 1.136 508 Y CA 1.285 59.391 58.100 0.010 0.000 1.147 508 Y CB -0.226 38.202 38.460 -0.052 0.000 0.987 508 Y HN 0.176 nan 8.280 nan 0.000 0.509 509 R N 0.010 120.546 120.500 0.060 0.000 2.096 509 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 509 R C 2.307 178.548 176.300 -0.097 0.000 1.139 509 R CA 1.770 57.850 56.100 -0.032 0.000 0.952 509 R CB -0.376 29.890 30.300 -0.058 0.000 0.854 509 R HN 0.147 nan 8.270 nan 0.000 0.436 510 R N 1.034 121.410 120.500 -0.206 0.000 2.096 510 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 510 R C 1.941 178.028 176.300 -0.354 0.000 1.127 510 R CA 1.837 57.672 56.100 -0.442 0.000 0.968 510 R CB -0.676 29.039 30.300 -0.974 0.000 0.861 510 R HN 0.258 nan 8.270 nan 0.000 0.440 511 A N 0.432 123.189 122.820 -0.106 0.000 1.858 511 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 511 A C 2.269 179.885 177.584 0.053 0.000 1.190 511 A CA 1.550 53.654 52.037 0.113 0.000 0.617 511 A CB -0.698 18.523 19.000 0.368 0.000 0.827 511 A HN 0.353 nan 8.150 nan 0.000 0.443 512 L N -0.545 120.710 121.223 0.053 0.000 2.191 512 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 512 L C 2.522 179.369 176.870 -0.039 0.000 1.103 512 L CA 1.349 56.200 54.840 0.019 0.000 0.769 512 L CB -0.506 41.560 42.059 0.012 0.000 0.908 512 L HN 0.496 nan 8.230 nan 0.000 0.438 513 E N 0.143 120.301 120.200 -0.071 0.000 2.051 513 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 513 E C 2.247 178.793 176.600 -0.091 0.000 0.991 513 E CA 1.143 57.491 56.400 -0.086 0.000 0.799 513 E CB -0.101 29.526 29.700 -0.122 0.000 0.748 513 E HN 0.476 nan 8.360 nan 0.000 0.449 514 L N -0.143 121.020 121.223 -0.100 0.000 2.313 514 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 514 L C 0.955 177.686 176.870 -0.232 0.000 1.119 514 L CA 0.562 55.347 54.840 -0.093 0.000 0.809 514 L CB 0.340 42.409 42.059 0.016 0.000 0.933 514 L HN 0.015 nan 8.230 nan 0.000 0.449 515 Q N -1.306 118.330 119.800 -0.273 0.000 3.025 515 Q HA 0.181 4.521 4.340 -0.000 0.000 0.216 515 Q C -2.082 173.830 176.000 -0.147 0.000 0.828 515 Q CA -1.135 54.448 55.803 -0.366 0.000 0.806 515 Q CB 1.830 30.021 28.738 -0.912 0.000 1.423 515 Q HN -0.102 nan 8.270 nan 0.000 0.455 516 P HA -0.123 nan 4.420 nan 0.000 0.217 516 P C 1.037 178.339 177.300 0.002 0.000 1.148 516 P CA 1.368 64.449 63.100 -0.031 0.000 0.828 516 P CB 0.300 31.981 31.700 -0.033 0.000 0.783 517 G N -2.555 106.244 108.800 -0.002 0.000 3.124 517 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 517 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 517 G C -0.083 174.890 174.900 0.121 0.000 1.181 517 G CA -0.110 45.014 45.100 0.039 0.000 0.803 517 G HN 0.193 nan 8.290 nan 0.000 0.529 518 Y N 2.670 122.942 120.300 -0.045 0.000 2.623 518 Y HA 0.202 4.752 4.550 -0.000 0.000 0.341 518 Y C 1.638 177.547 175.900 0.014 0.000 1.292 518 Y CA -2.116 55.985 58.100 0.002 0.000 1.840 518 Y CB -0.344 38.128 38.460 0.021 0.000 1.865 518 Y HN 0.016 nan 8.280 nan 0.000 0.440 519 I N 1.634 122.198 120.570 -0.009 0.000 2.121 519 I HA -0.456 3.714 4.170 -0.000 0.000 0.243 519 I C 2.618 178.674 176.117 -0.102 0.000 1.047 519 I CA 2.035 63.303 61.300 -0.054 0.000 1.308 519 I CB -0.908 37.054 38.000 -0.063 0.000 1.015 519 I HN 0.538 nan 8.210 nan 0.000 0.410 520 R N 0.941 121.306 120.500 -0.225 0.000 2.140 520 R HA -0.212 4.128 4.340 -0.000 0.000 0.250 520 R C 2.180 178.346 176.300 -0.223 0.000 1.150 520 R CA 2.499 58.465 56.100 -0.224 0.000 0.966 520 R CB -0.669 29.394 30.300 -0.394 0.000 0.869 520 R HN 0.239 nan 8.270 nan 0.000 0.445 521 S N 0.094 115.648 115.700 -0.243 0.000 2.423 521 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 521 S C 1.837 176.298 174.600 -0.232 0.000 1.014 521 S CA 1.050 59.141 58.200 -0.181 0.000 0.965 521 S CB -0.194 63.081 63.200 0.125 0.000 0.785 521 S HN 0.426 nan 8.310 nan 0.000 0.495 522 R N -0.731 119.698 120.500 -0.118 0.000 2.153 522 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 522 R C 2.084 178.355 176.300 -0.049 0.000 1.072 522 R CA 0.827 56.864 56.100 -0.105 0.000 0.990 522 R CB -0.210 30.077 30.300 -0.023 0.000 0.889 522 R HN 0.448 nan 8.270 nan 0.000 0.452 523 Y N 1.599 121.818 120.300 -0.135 0.000 2.114 523 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 523 Y C 1.747 177.586 175.900 -0.101 0.000 1.119 523 Y CA 1.462 59.563 58.100 0.001 0.000 1.108 523 Y CB -0.636 37.794 38.460 -0.049 0.000 0.995 523 Y HN 0.032 nan 8.280 nan 0.000 0.491 524 N N 0.800 119.229 118.700 -0.451 0.000 2.111 524 N HA -0.251 4.489 4.740 -0.000 0.000 0.197 524 N C 1.904 176.945 175.510 -0.781 0.000 1.011 524 N CA 1.844 54.429 53.050 -0.774 0.000 0.880 524 N CB -0.952 36.784 38.487 -1.251 0.000 1.031 524 N HN 0.473 nan 8.380 nan 0.000 0.444 525 L N 0.689 121.475 121.223 -0.728 0.000 2.046 525 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 525 L C 2.097 178.765 176.870 -0.337 0.000 1.077 525 L CA 2.032 56.633 54.840 -0.398 0.000 0.747 525 L CB -1.027 40.769 42.059 -0.439 0.000 0.896 525 L HN 0.164 nan 8.230 nan 0.000 0.432 526 G N -0.417 108.158 108.800 -0.375 0.000 2.402 526 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 526 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 526 G C 1.633 176.353 174.900 -0.299 0.000 1.162 526 G CA 0.984 45.753 45.100 -0.552 0.000 0.777 526 G HN 0.450 nan 8.290 nan 0.000 0.539 527 I N 1.051 121.574 120.570 -0.078 0.000 2.069 527 I HA -0.240 3.930 4.170 -0.000 0.000 0.237 527 I C 3.046 179.148 176.117 -0.025 0.000 1.053 527 I CA 1.518 62.804 61.300 -0.024 0.000 1.311 527 I CB -0.261 37.582 38.000 -0.262 0.000 1.030 527 I HN 0.107 nan 8.210 nan 0.000 0.398 528 S N -0.300 115.371 115.700 -0.048 0.000 2.402 528 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 528 S C 2.085 176.687 174.600 0.003 0.000 1.030 528 S CA 1.423 59.633 58.200 0.016 0.000 1.003 528 S CB -0.536 62.731 63.200 0.112 0.000 0.813 528 S HN 0.506 nan 8.310 nan 0.000 0.477 529 C N 1.444 120.732 119.300 -0.020 0.000 2.425 529 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 529 C C 2.410 177.390 174.990 -0.016 0.000 1.280 529 C CA 0.233 59.238 59.018 -0.021 0.000 1.744 529 C CB -1.361 26.367 27.740 -0.021 0.000 1.989 529 C HN 0.586 nan 8.230 nan 0.000 0.491 530 I N 1.514 122.109 120.570 0.042 0.000 2.226 530 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 530 I C 1.773 177.938 176.117 0.080 0.000 1.100 530 I CA 1.433 62.816 61.300 0.139 0.000 1.374 530 I CB -0.925 37.196 38.000 0.201 0.000 1.057 530 I HN 0.421 nan 8.210 nan 0.000 0.413 531 N N 1.131 119.855 118.700 0.041 0.000 2.520 531 N HA -0.050 4.689 4.740 -0.000 0.000 0.185 531 N C 1.648 177.157 175.510 -0.003 0.000 1.068 531 N CA 0.951 54.015 53.050 0.024 0.000 0.911 531 N CB 0.025 38.520 38.487 0.013 0.000 0.961 531 N HN 0.415 nan 8.380 nan 0.000 0.446 532 L N -1.252 119.952 121.223 -0.031 0.000 2.664 532 L HA 0.260 4.600 4.340 -0.000 0.000 0.233 532 L C 1.237 178.037 176.870 -0.117 0.000 1.113 532 L CA 0.117 54.924 54.840 -0.054 0.000 0.896 532 L CB 0.308 42.341 42.059 -0.044 0.000 1.163 532 L HN 0.147 nan 8.230 nan 0.000 0.497 533 G N 0.342 109.015 108.800 -0.213 0.000 2.176 533 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 533 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 533 G C 0.506 175.033 174.900 -0.623 0.000 0.979 533 G CA 0.064 44.866 45.100 -0.497 0.000 0.641 533 G HN 0.406 nan 8.290 nan 0.000 0.530 534 A N 0.421 123.043 122.820 -0.329 0.000 3.056 534 A HA 0.643 4.963 4.320 -0.000 0.000 0.274 534 A C 0.996 178.495 177.584 -0.141 0.000 1.661 534 A CA 0.783 52.703 52.037 -0.196 0.000 1.363 534 A CB -0.653 18.288 19.000 -0.098 0.000 1.139 534 A HN 0.685 nan 8.150 nan 0.000 0.598 535 H N 0.075 119.145 119.070 0.000 0.000 2.357 535 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 535 H C 2.351 177.665 175.328 -0.024 0.000 1.082 535 H CA 1.797 57.850 56.048 0.009 0.000 1.342 535 H CB 0.210 30.002 29.762 0.050 0.000 1.389 535 H HN 0.663 nan 8.280 nan 0.000 0.511 536 R N 1.261 121.822 120.500 0.102 0.000 2.070 536 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 536 R C 2.275 178.521 176.300 -0.090 0.000 1.137 536 R CA 1.891 58.024 56.100 0.054 0.000 0.945 536 R CB -0.097 30.254 30.300 0.086 0.000 0.845 536 R HN 0.378 nan 8.270 nan 0.000 0.430 537 E N -0.304 119.820 120.200 -0.126 0.000 2.118 537 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 537 E C 1.707 178.038 176.600 -0.448 0.000 0.992 537 E CA 1.284 57.514 56.400 -0.283 0.000 0.804 537 E CB -0.120 29.470 29.700 -0.184 0.000 0.741 537 E HN 0.523 nan 8.360 nan 0.000 0.458 538 A N 0.443 123.100 122.820 -0.272 0.000 1.845 538 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 538 A C 2.430 179.668 177.584 -0.578 0.000 1.195 538 A CA 1.541 53.316 52.037 -0.437 0.000 0.616 538 A CB -0.939 17.896 19.000 -0.275 0.000 0.832 538 A HN 0.214 nan 8.150 nan 0.000 0.443 539 V N 0.301 120.043 119.914 -0.285 0.000 2.313 539 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 539 V C 2.465 178.342 176.094 -0.362 0.000 1.070 539 V CA 2.639 64.778 62.300 -0.268 0.000 1.057 539 V CB -0.991 30.534 31.823 -0.498 0.000 0.653 539 V HN 0.669 nan 8.190 nan 0.000 0.450 540 E N -1.222 118.737 120.200 -0.401 0.000 2.051 540 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 540 E C 2.273 178.706 176.600 -0.277 0.000 0.991 540 E CA 1.441 57.639 56.400 -0.337 0.000 0.799 540 E CB -0.222 29.270 29.700 -0.348 0.000 0.748 540 E HN 0.683 nan 8.360 nan 0.000 0.449 541 H N -0.339 118.562 119.070 -0.281 0.000 2.353 541 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 541 H C 2.051 177.287 175.328 -0.153 0.000 1.090 541 H CA 1.127 57.021 56.048 -0.256 0.000 1.327 541 H CB -0.476 29.060 29.762 -0.376 0.000 1.383 541 H HN 0.250 nan 8.280 nan 0.000 0.508 542 F N 0.491 120.445 119.950 0.007 0.000 2.146 542 F HA -0.146 4.381 4.527 0.000 0.000 0.298 542 F C 2.570 178.259 175.800 -0.186 0.000 1.096 542 F CA 0.200 58.158 58.000 -0.071 0.000 1.275 542 F CB -0.259 38.687 39.000 -0.089 0.000 1.008 542 F HN 0.006 nan 8.300 nan 0.000 0.480 543 L N -0.035 121.173 121.223 -0.025 0.000 2.046 543 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 543 L C 2.296 179.119 176.870 -0.078 0.000 1.077 543 L CA 1.375 56.147 54.840 -0.114 0.000 0.747 543 L CB -0.625 41.367 42.059 -0.112 0.000 0.896 543 L HN 0.143 nan 8.230 nan 0.000 0.432 544 E N 0.119 120.297 120.200 -0.037 0.000 2.051 544 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 544 E C 2.316 178.905 176.600 -0.019 0.000 0.991 544 E CA 1.212 57.604 56.400 -0.014 0.000 0.799 544 E CB -0.184 29.525 29.700 0.015 0.000 0.748 544 E HN 0.494 nan 8.360 nan 0.000 0.449 545 A N 1.260 124.076 122.820 -0.005 0.000 1.859 545 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 545 A C 2.223 179.754 177.584 -0.087 0.000 1.198 545 A CA 1.439 53.462 52.037 -0.024 0.000 0.629 545 A CB -0.956 18.056 19.000 0.021 0.000 0.830 545 A HN 0.165 nan 8.150 nan 0.000 0.446 546 L N -0.402 120.725 121.223 -0.160 0.000 1.990 546 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 546 L C 2.657 179.462 176.870 -0.108 0.000 1.072 546 L CA 1.775 56.477 54.840 -0.230 0.000 0.755 546 L CB -0.725 41.068 42.059 -0.444 0.000 0.889 546 L HN 0.495 nan 8.230 nan 0.000 0.432 547 N N 0.278 118.933 118.700 -0.074 0.000 2.043 547 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 547 N C 1.920 177.422 175.510 -0.013 0.000 1.037 547 N CA 1.737 54.773 53.050 -0.024 0.000 0.851 547 N CB -0.178 38.301 38.487 -0.013 0.000 1.027 547 N HN 0.230 nan 8.380 nan 0.000 0.422 548 M N 0.417 120.006 119.600 -0.018 0.000 2.195 548 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 548 M C 2.061 178.357 176.300 -0.006 0.000 1.066 548 M CA 1.456 56.751 55.300 -0.008 0.000 1.089 548 M CB -0.253 32.343 32.600 -0.006 0.000 1.377 548 M HN 0.281 nan 8.290 nan 0.000 0.411 549 Q N -0.541 119.247 119.800 -0.019 0.000 2.046 549 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 549 Q C 2.105 178.110 176.000 0.008 0.000 0.975 549 Q CA 1.360 57.156 55.803 -0.012 0.000 0.836 549 Q CB -0.164 28.553 28.738 -0.035 0.000 0.896 549 Q HN 0.445 nan 8.270 nan 0.000 0.428 550 R N 1.152 121.660 120.500 0.014 0.000 2.091 550 R HA -0.160 4.179 4.340 -0.000 0.000 0.238 550 R C 1.771 178.086 176.300 0.025 0.000 1.136 550 R CA 1.587 57.707 56.100 0.033 0.000 0.959 550 R CB 0.078 30.406 30.300 0.047 0.000 0.856 550 R HN 0.014 nan 8.270 nan 0.000 0.437 551 K N 0.090 120.500 120.400 0.017 0.000 2.283 551 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 551 K C 0.613 177.222 176.600 0.013 0.000 1.048 551 K CA 0.715 57.010 56.287 0.015 0.000 0.948 551 K CB 0.065 32.571 32.500 0.010 0.000 0.742 551 K HN -0.013 nan 8.250 nan 0.000 0.458 552 S N 1.284 116.993 115.700 0.014 0.000 2.437 552 S HA 0.077 4.547 4.470 -0.000 0.000 0.304 552 S C 0.874 175.485 174.600 0.018 0.000 1.167 552 S CA -0.437 57.773 58.200 0.016 0.000 1.106 552 S CB 0.207 63.418 63.200 0.020 0.000 1.099 552 S HN 0.137 nan 8.310 nan 0.000 0.524 553 R N 3.505 124.014 120.500 0.015 0.000 2.140 553 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 553 R C 1.415 177.724 176.300 0.016 0.000 1.059 553 R CA 0.764 56.873 56.100 0.016 0.000 1.000 553 R CB -0.871 29.436 30.300 0.012 0.000 0.910 553 R HN 0.882 nan 8.270 nan 0.000 0.455 554 G N 1.578 110.387 108.800 0.015 0.000 2.730 554 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 554 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 554 G C -2.299 172.605 174.900 0.007 0.000 1.343 554 G CA -0.574 44.535 45.100 0.014 0.000 0.826 554 G HN 0.041 nan 8.290 nan 0.000 0.582 555 P HA 0.168 nan 4.420 nan 0.000 0.249 555 P C 1.020 178.323 177.300 0.005 0.000 1.593 555 P CA 0.170 63.270 63.100 -0.000 0.000 0.896 555 P CB 0.142 31.838 31.700 -0.007 0.000 1.581 556 R N -1.166 119.339 120.500 0.008 0.000 2.191 556 R HA 0.388 4.728 4.340 -0.000 0.000 0.187 556 R C 1.596 177.902 176.300 0.009 0.000 1.078 556 R CA 1.131 57.237 56.100 0.010 0.000 1.139 556 R CB -0.586 29.722 30.300 0.013 0.000 1.120 556 R HN 0.301 nan 8.270 nan 0.000 0.536 557 G N 0.513 109.319 108.800 0.010 0.000 3.514 557 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.197 557 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.197 557 G C 0.708 175.615 174.900 0.012 0.000 1.098 557 G CA 0.378 45.484 45.100 0.010 0.000 0.884 557 G HN 0.226 nan 8.290 nan 0.000 0.433 558 E N -0.052 120.155 120.200 0.013 0.000 3.022 558 E HA -0.082 4.268 4.350 -0.000 0.000 0.210 558 E C 1.366 177.976 176.600 0.017 0.000 0.881 558 E CA 3.909 60.318 56.400 0.015 0.000 1.524 558 E CB -0.735 28.974 29.700 0.016 0.000 1.544 558 E HN 2.002 nan 8.360 nan 0.000 0.432 559 G N -2.826 105.985 108.800 0.020 0.000 2.345 559 G HA2 0.441 4.401 3.960 -0.000 0.000 0.285 559 G HA3 0.441 4.401 3.960 -0.000 0.000 0.285 559 G C -0.802 174.114 174.900 0.027 0.000 1.297 559 G CA -0.220 44.895 45.100 0.025 0.000 0.875 559 G HN 0.847 nan 8.290 nan 0.000 0.506 560 G N -0.876 107.944 108.800 0.034 0.000 2.739 560 G HA2 0.768 4.728 3.960 -0.000 0.000 0.291 560 G HA3 0.768 4.728 3.960 -0.000 0.000 0.291 560 G C -0.102 174.824 174.900 0.044 0.000 1.478 560 G CA 0.786 45.907 45.100 0.034 0.000 1.062 560 G HN 1.806 nan 8.290 nan 0.000 0.532 561 A N 3.378 126.221 122.820 0.038 0.000 2.451 561 A HA 0.617 4.937 4.320 -0.000 0.000 0.266 561 A C 0.531 178.144 177.584 0.048 0.000 1.119 561 A CA 0.174 52.238 52.037 0.044 0.000 0.786 561 A CB -0.054 18.964 19.000 0.031 0.000 1.061 561 A HN 0.672 nan 8.150 nan 0.000 0.503 562 M N 2.072 121.728 119.600 0.093 0.000 2.423 562 M HA 0.279 4.759 4.480 -0.000 0.000 0.335 562 M C 0.221 176.592 176.300 0.118 0.000 1.177 562 M CA -0.126 55.235 55.300 0.102 0.000 1.038 562 M CB 1.830 34.571 32.600 0.235 0.000 1.641 562 M HN 0.606 nan 8.290 nan 0.000 0.455 563 S N 1.696 117.401 115.700 0.008 0.000 2.523 563 S HA 0.101 4.571 4.470 -0.000 0.000 0.275 563 S C 0.902 175.557 174.600 0.091 0.000 1.281 563 S CA -0.655 57.535 58.200 -0.016 0.000 1.050 563 S CB 0.875 63.980 63.200 -0.158 0.000 0.937 563 S HN 0.585 nan 8.310 nan 0.000 0.492 564 E N 2.777 123.042 120.200 0.108 0.000 2.106 564 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 564 E C 1.577 178.202 176.600 0.040 0.000 0.984 564 E CA 0.785 57.268 56.400 0.139 0.000 0.806 564 E CB -0.272 29.460 29.700 0.053 0.000 0.750 564 E HN 0.561 nan 8.360 nan 0.000 0.458 565 N N 0.771 119.433 118.700 -0.063 0.000 2.091 565 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 565 N C 1.799 177.146 175.510 -0.272 0.000 1.021 565 N CA 1.196 54.163 53.050 -0.138 0.000 0.862 565 N CB -0.134 38.242 38.487 -0.186 0.000 1.018 565 N HN 0.173 nan 8.380 nan 0.000 0.429 566 I N -1.803 118.501 120.570 -0.444 0.000 2.480 566 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 566 I C 1.615 177.482 176.117 -0.417 0.000 1.124 566 I CA 0.474 61.383 61.300 -0.651 0.000 1.444 566 I CB -0.275 37.278 38.000 -0.745 0.000 1.098 566 I HN 0.247 nan 8.210 nan 0.000 0.428 567 W N 1.701 122.867 121.300 -0.223 0.000 2.335 567 W HA -0.260 4.400 4.660 -0.000 0.000 0.311 567 W C 3.122 179.560 176.519 -0.134 0.000 1.213 567 W CA 1.810 59.069 57.345 -0.143 0.000 1.274 567 W CB -0.382 29.020 29.460 -0.097 0.000 1.148 567 W HN 0.181 nan 8.180 nan 0.000 0.498 568 S N -1.154 114.611 115.700 0.109 0.000 2.383 568 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 568 S C 1.555 176.135 174.600 -0.032 0.000 1.026 568 S CA 1.705 59.928 58.200 0.037 0.000 0.981 568 S CB -1.129 62.080 63.200 0.014 0.000 0.818 568 S HN 0.189 nan 8.310 nan 0.000 0.472 569 T N 2.950 117.429 114.554 -0.125 0.000 2.746 569 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 569 T C 1.673 176.225 174.700 -0.248 0.000 1.039 569 T CA 1.282 63.251 62.100 -0.219 0.000 1.142 569 T CB -0.598 68.021 68.868 -0.414 0.000 0.866 569 T HN 0.299 nan 8.240 nan 0.000 0.444 570 L N 1.504 122.556 121.223 -0.285 0.000 1.994 570 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 570 L C 2.514 179.428 176.870 0.074 0.000 1.071 570 L CA 1.728 56.524 54.840 -0.073 0.000 0.745 570 L CB -0.571 41.439 42.059 -0.081 0.000 0.892 570 L HN -0.006 nan 8.230 nan 0.000 0.431 571 R N -0.652 119.905 120.500 0.095 0.000 2.140 571 R HA -0.231 4.109 4.340 -0.000 0.000 0.250 571 R C 2.293 178.632 176.300 0.065 0.000 1.150 571 R CA 2.166 58.329 56.100 0.106 0.000 0.966 571 R CB -1.019 29.317 30.300 0.060 0.000 0.869 571 R HN 0.396 nan 8.270 nan 0.000 0.445 572 L N 0.139 121.379 121.223 0.028 0.000 2.072 572 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 572 L C 2.365 179.258 176.870 0.038 0.000 1.079 572 L CA 1.692 56.537 54.840 0.010 0.000 0.752 572 L CB -0.435 41.623 42.059 -0.001 0.000 0.906 572 L HN 0.120 nan 8.230 nan 0.000 0.436 573 A N -0.676 122.205 122.820 0.102 0.000 1.933 573 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 573 A C 2.206 179.857 177.584 0.112 0.000 1.175 573 A CA 1.738 53.862 52.037 0.146 0.000 0.628 573 A CB -0.832 18.376 19.000 0.347 0.000 0.814 573 A HN 0.458 nan 8.150 nan 0.000 0.444 574 L N -0.248 121.079 121.223 0.172 0.000 2.083 574 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 574 L C 2.823 179.929 176.870 0.394 0.000 1.083 574 L CA 1.368 56.380 54.840 0.286 0.000 0.752 574 L CB -0.394 41.903 42.059 0.396 0.000 0.899 574 L HN 0.339 nan 8.230 nan 0.000 0.433 575 S N -0.227 115.622 115.700 0.247 0.000 2.356 575 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 575 S C 1.947 176.584 174.600 0.060 0.000 1.032 575 S CA 1.504 59.779 58.200 0.126 0.000 1.005 575 S CB -0.252 62.913 63.200 -0.059 0.000 0.867 575 S HN 0.344 nan 8.310 nan 0.000 0.449 576 M N 0.347 119.892 119.600 -0.091 0.000 2.319 576 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 576 M C 2.085 178.220 176.300 -0.275 0.000 1.068 576 M CA 0.712 55.825 55.300 -0.312 0.000 1.118 576 M CB -0.303 31.857 32.600 -0.734 0.000 1.395 576 M HN 0.222 nan 8.290 nan 0.000 0.435 577 L N 0.142 121.313 121.223 -0.087 0.000 2.044 577 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 577 L C 1.450 178.382 176.870 0.104 0.000 1.075 577 L CA 2.247 57.141 54.840 0.090 0.000 0.747 577 L CB -0.534 41.627 42.059 0.170 0.000 0.903 577 L HN 0.485 nan 8.230 nan 0.000 0.435 578 G N -1.142 107.740 108.800 0.137 0.000 2.159 578 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.227 578 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.227 578 G C 0.526 175.431 174.900 0.008 0.000 0.986 578 G CA 0.304 45.483 45.100 0.132 0.000 0.651 578 G HN 0.413 nan 8.290 nan 0.000 0.523 579 Q N 1.254 121.019 119.800 -0.058 0.000 3.151 579 Q HA 0.553 4.893 4.340 -0.000 0.000 0.277 579 Q C 1.842 177.474 176.000 -0.613 0.000 1.343 579 Q CA 0.740 56.420 55.803 -0.205 0.000 0.925 579 Q CB -0.459 28.265 28.738 -0.023 0.000 1.771 579 Q HN 0.348 nan 8.270 nan 0.000 0.514 580 S N 1.466 116.797 115.700 -0.616 0.000 2.389 580 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 580 S C 0.960 175.267 174.600 -0.489 0.000 1.052 580 S CA 1.770 59.527 58.200 -0.738 0.000 1.053 580 S CB -0.195 62.913 63.200 -0.153 0.000 0.886 580 S HN 0.866 nan 8.310 nan 0.000 0.456 581 D N 0.906 121.139 120.400 -0.279 0.000 2.378 581 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 581 D C 1.086 177.313 176.300 -0.122 0.000 1.012 581 D CA 0.706 54.616 54.000 -0.151 0.000 0.905 581 D CB -0.233 40.503 40.800 -0.107 0.000 0.895 581 D HN 0.436 nan 8.370 nan 0.000 0.532 582 A N -0.691 122.020 122.820 -0.183 0.000 2.197 582 A HA 0.136 4.456 4.320 -0.000 0.000 0.210 582 A C 1.648 179.303 177.584 0.118 0.000 1.180 582 A CA -0.282 51.757 52.037 0.003 0.000 0.846 582 A CB -0.524 18.554 19.000 0.131 0.000 0.884 582 A HN 0.242 nan 8.150 nan 0.000 0.487 583 Y N 0.158 120.517 120.300 0.099 0.000 2.145 583 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 583 Y C 2.787 178.724 175.900 0.061 0.000 1.145 583 Y CA 0.531 58.679 58.100 0.081 0.000 1.148 583 Y CB -0.461 38.032 38.460 0.055 0.000 0.981 583 Y HN 0.398 nan 8.280 nan 0.000 0.507 584 G N 0.175 109.093 108.800 0.197 0.000 2.476 584 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 584 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 584 G C 1.844 176.794 174.900 0.083 0.000 1.164 584 G CA 1.198 46.363 45.100 0.109 0.000 0.768 584 G HN 0.480 nan 8.290 nan 0.000 0.560 585 A N 1.178 124.059 122.820 0.101 0.000 1.877 585 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 585 A C 2.868 180.519 177.584 0.112 0.000 1.186 585 A CA 2.396 54.493 52.037 0.101 0.000 0.620 585 A CB -0.932 18.148 19.000 0.133 0.000 0.822 585 A HN 0.921 nan 8.150 nan 0.000 0.443 586 A N -0.002 122.932 122.820 0.191 0.000 1.940 586 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 586 A C 1.724 179.328 177.584 0.034 0.000 1.176 586 A CA 2.090 54.270 52.037 0.238 0.000 0.631 586 A CB -0.627 18.554 19.000 0.302 0.000 0.814 586 A HN 0.466 nan 8.150 nan 0.000 0.446 587 D N -0.327 120.085 120.400 0.020 0.000 2.224 587 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 587 D C 1.937 178.160 176.300 -0.130 0.000 0.965 587 D CA 1.249 55.216 54.000 -0.055 0.000 0.852 587 D CB -0.257 40.537 40.800 -0.010 0.000 0.947 587 D HN 0.442 nan 8.370 nan 0.000 0.494 588 A N 0.007 122.760 122.820 -0.112 0.000 2.208 588 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 588 A C 0.766 178.197 177.584 -0.256 0.000 1.161 588 A CA 0.130 52.085 52.037 -0.137 0.000 0.782 588 A CB -0.100 18.860 19.000 -0.065 0.000 0.816 588 A HN 0.037 nan 8.150 nan 0.000 0.477 589 R N -0.762 119.460 120.500 -0.462 0.000 3.532 589 R HA -0.141 4.199 4.340 -0.000 0.000 0.284 589 R C -0.816 175.269 176.300 -0.359 0.000 1.140 589 R CA 0.877 56.418 56.100 -0.932 0.000 0.768 589 R CB -2.428 27.328 30.300 -0.907 0.000 1.252 589 R HN 0.536 nan 8.270 nan 0.000 0.454 590 D N -0.029 120.335 120.400 -0.060 0.000 2.499 590 D HA 0.131 4.771 4.640 -0.000 0.000 0.225 590 D C 1.012 177.463 176.300 0.251 0.000 1.124 590 D CA -0.414 53.644 54.000 0.096 0.000 0.938 590 D CB 0.489 41.322 40.800 0.054 0.000 1.014 590 D HN 0.139 nan 8.370 nan 0.000 0.517 591 L N 2.661 124.096 121.223 0.354 0.000 2.056 591 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 591 L C 1.889 178.869 176.870 0.183 0.000 1.078 591 L CA 1.607 56.645 54.840 0.329 0.000 0.749 591 L CB -0.635 41.590 42.059 0.278 0.000 0.901 591 L HN 0.216 nan 8.230 nan 0.000 0.433 592 S N -0.698 115.087 115.700 0.142 0.000 2.359 592 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 592 S C 1.805 176.463 174.600 0.097 0.000 1.039 592 S CA 1.969 60.228 58.200 0.099 0.000 1.042 592 S CB -0.683 62.563 63.200 0.076 0.000 0.915 592 S HN 0.637 nan 8.310 nan 0.000 0.439 593 T N 2.855 117.470 114.554 0.102 0.000 2.720 593 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 593 T C 1.778 176.551 174.700 0.121 0.000 1.037 593 T CA 1.126 63.281 62.100 0.091 0.000 1.144 593 T CB -0.500 68.417 68.868 0.083 0.000 0.864 593 T HN 0.231 nan 8.240 nan 0.000 0.444 594 L N 0.296 121.625 121.223 0.177 0.000 1.989 594 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 594 L C 2.561 179.597 176.870 0.276 0.000 1.071 594 L CA 1.224 56.221 54.840 0.262 0.000 0.749 594 L CB -0.701 41.518 42.059 0.266 0.000 0.890 594 L HN 0.235 nan 8.230 nan 0.000 0.431 595 L N -0.644 120.686 121.223 0.177 0.000 1.997 595 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 595 L C 2.646 179.596 176.870 0.134 0.000 1.074 595 L CA 2.066 56.990 54.840 0.139 0.000 0.763 595 L CB -0.969 41.140 42.059 0.084 0.000 0.890 595 L HN 0.343 nan 8.230 nan 0.000 0.434 596 T N -0.776 113.835 114.554 0.096 0.000 2.788 596 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 596 T C 1.875 176.591 174.700 0.027 0.000 1.044 596 T CA 1.410 63.542 62.100 0.054 0.000 1.139 596 T CB -0.193 68.697 68.868 0.036 0.000 0.867 596 T HN 0.239 nan 8.240 nan 0.000 0.454 597 M N 0.068 119.684 119.600 0.027 0.000 2.159 597 M HA 0.007 4.487 4.480 -0.000 0.000 0.263 597 M C 1.207 177.336 176.300 -0.284 0.000 1.063 597 M CA 1.663 56.889 55.300 -0.123 0.000 1.110 597 M CB -0.369 32.142 32.600 -0.148 0.000 1.374 597 M HN 0.187 nan 8.290 nan 0.000 0.411 598 F N -0.133 119.815 119.950 -0.003 0.000 2.692 598 F HA 0.276 4.802 4.527 -0.000 0.000 0.303 598 F C 1.520 177.309 175.800 -0.018 0.000 1.114 598 F CA 0.356 58.348 58.000 -0.013 0.000 1.361 598 F CB -0.288 38.704 39.000 -0.013 0.000 1.063 598 F HN 0.325 nan 8.300 nan 0.000 0.550 599 G N 0.933 109.777 108.800 0.073 0.000 2.176 599 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 599 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 599 G C -0.270 174.661 174.900 0.052 0.000 1.024 599 G CA -0.312 44.812 45.100 0.041 0.000 0.755 599 G HN 0.138 nan 8.290 nan 0.000 0.507 600 L N 1.072 122.338 121.223 0.072 0.000 2.344 600 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 600 L C -1.481 175.411 176.870 0.037 0.000 1.035 600 L CA -2.503 52.366 54.840 0.050 0.000 0.807 600 L CB 0.980 43.072 42.059 0.054 0.000 1.237 600 L HN -0.008 nan 8.230 nan 0.000 0.442 601 P HA 0.106 nan 4.420 nan 0.000 0.276 601 P C -0.488 176.826 177.300 0.024 0.000 1.243 601 P CA -0.546 62.567 63.100 0.020 0.000 0.768 601 P CB 0.588 32.296 31.700 0.013 0.000 0.856 602 Q N 0.000 119.816 119.800 0.026 0.000 2.315 602 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 602 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 602 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 602 Q HN 0.000 nan 8.270 nan 0.000 0.481