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 3cr0_1_A DATA FIRST_RESID 293 DATA SEQUENCE SRYTTEFHEL EKIGSGXXGS VFKCVKRLDG CIYAIKRSKK PLAGSVDEQN DATA SEQUENCE ALREVYAHAV LGQHSHVVRY FSAWAXXDHM LIQNEYCNGG SLADAISENY DATA SEQUENCE RIMSYFKEAE LKDLLLQVGR GLRYIHSMSL VHMDIKPSNI FISXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKVMFKIG DLGHVTRISS PQVEEGDSRF LANEVLQENY DATA SEQUENCE THLPKADIFA LALTVVCAAG AEPLPRNGDQ WHEIRQGRLP RIPQVLSQEF DATA SEQUENCE TELLKVMIHP DPERRPSAMA LVKHSVLLSA S 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.688 174.600 0.147 0.000 1.055 293 S CA 0.000 58.285 58.200 0.142 0.000 1.107 293 S CB 0.000 63.316 63.200 0.194 0.000 0.593 294 R N 1.017 121.614 120.500 0.161 0.000 2.096 294 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 294 R C 1.831 178.276 176.300 0.243 0.000 1.127 294 R CA 1.923 58.054 56.100 0.052 0.000 0.968 294 R CB -0.762 29.408 30.300 -0.217 0.000 0.861 294 R HN 0.776 nan 8.270 nan 0.000 0.440 295 Y N 1.396 121.923 120.300 0.379 0.000 2.151 295 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 295 Y C 2.075 178.160 175.900 0.308 0.000 1.166 295 Y CA 2.422 60.807 58.100 0.476 0.000 1.163 295 Y CB -0.452 38.212 38.460 0.340 0.000 0.974 295 Y HN 0.067 nan 8.280 nan 0.000 0.511 296 T N -1.075 113.563 114.554 0.141 0.000 2.809 296 T HA -0.136 4.214 4.350 -0.001 0.000 0.260 296 T C 1.878 176.555 174.700 -0.038 0.000 1.039 296 T CA 2.145 64.231 62.100 -0.023 0.000 1.141 296 T CB -0.636 68.256 68.868 0.041 0.000 0.869 296 T HN 0.627 nan 8.240 nan 0.000 0.437 297 T N 0.554 115.101 114.554 -0.012 0.000 2.951 297 T HA 0.030 4.379 4.350 -0.001 0.000 0.268 297 T C 1.570 176.190 174.700 -0.134 0.000 1.073 297 T CA 0.735 62.799 62.100 -0.060 0.000 1.134 297 T CB -0.039 68.794 68.868 -0.058 0.000 0.884 297 T HN 0.238 nan 8.240 nan 0.000 0.479 298 E N -0.046 120.043 120.200 -0.184 0.000 2.460 298 E HA 0.296 4.645 4.350 -0.001 0.000 0.200 298 E C -0.510 175.633 176.600 -0.761 0.000 1.011 298 E CA 0.114 56.213 56.400 -0.501 0.000 0.912 298 E CB 0.352 29.635 29.700 -0.695 0.000 0.953 298 E HN 0.561 nan 8.360 nan 0.000 0.494 299 F N -0.425 119.430 119.950 -0.158 0.000 2.588 299 F HA 0.313 4.840 4.527 -0.000 0.000 0.314 299 F C -0.019 175.680 175.800 -0.168 0.000 1.069 299 F CA -1.253 56.654 58.000 -0.156 0.000 0.931 299 F CB 1.441 40.305 39.000 -0.227 0.000 1.260 299 F HN -0.191 nan 8.300 nan 0.000 0.465 300 H N 1.095 120.174 119.070 0.015 0.000 2.541 300 H HA 0.298 4.854 4.556 -0.001 0.000 0.316 300 H C -0.574 174.724 175.328 -0.050 0.000 1.043 300 H CA -0.484 55.534 56.048 -0.050 0.000 1.232 300 H CB 0.917 30.653 29.762 -0.043 0.000 1.406 300 H HN 0.637 nan 8.280 nan 0.000 0.469 301 E N 4.480 124.369 120.200 -0.520 0.000 2.417 301 E HA 0.012 4.362 4.350 -0.001 0.000 0.261 301 E C 0.325 176.696 176.600 -0.383 0.000 1.000 301 E CA 0.128 56.302 56.400 -0.376 0.000 0.919 301 E CB 0.646 30.119 29.700 -0.379 0.000 0.955 301 E HN 0.755 nan 8.360 nan 0.000 0.455 302 L N 3.279 124.446 121.223 -0.094 0.000 2.388 302 L HA 0.292 4.632 4.340 -0.001 0.000 0.209 302 L C 0.755 177.649 176.870 0.040 0.000 1.061 302 L CA 0.308 55.145 54.840 -0.006 0.000 0.834 302 L CB 0.355 42.423 42.059 0.016 0.000 1.029 302 L HN 0.553 nan 8.230 nan 0.000 0.473 303 E N -0.199 120.066 120.200 0.108 0.000 2.401 303 E HA 0.112 4.461 4.350 -0.001 0.000 0.283 303 E C -1.479 175.222 176.600 0.168 0.000 1.053 303 E CA -0.571 55.902 56.400 0.123 0.000 0.842 303 E CB 1.740 31.471 29.700 0.053 0.000 1.222 303 E HN -0.172 nan 8.360 nan 0.000 0.429 304 K N 4.182 124.626 120.400 0.072 0.000 2.258 304 K HA 0.284 4.604 4.320 -0.001 0.000 0.284 304 K C 0.904 177.387 176.600 -0.196 0.000 1.051 304 K CA -0.066 56.057 56.287 -0.273 0.000 0.923 304 K CB 0.405 32.728 32.500 -0.296 0.000 1.046 304 K HN 0.519 nan 8.250 nan 0.000 0.474 305 I N 0.081 120.507 120.570 -0.240 0.000 4.154 305 I HA 0.394 4.563 4.170 -0.001 0.000 0.334 305 I C 0.372 176.438 176.117 -0.086 0.000 1.371 305 I CA -0.564 60.683 61.300 -0.088 0.000 1.110 305 I CB 1.102 39.111 38.000 0.014 0.000 1.085 305 I HN 0.500 nan 8.210 nan 0.000 0.398 306 G N 0.635 109.329 108.800 -0.177 0.000 2.768 306 G HA2 0.589 4.549 3.960 -0.001 0.000 0.297 306 G HA3 0.589 4.549 3.960 -0.001 0.000 0.297 306 G C -1.393 173.415 174.900 -0.154 0.000 1.430 306 G CA -0.314 44.720 45.100 -0.110 0.000 1.030 306 G HN 0.115 nan 8.290 nan 0.000 0.553 307 S N -0.689 114.964 115.700 -0.078 0.000 2.570 307 S HA 0.982 5.452 4.470 -0.001 0.000 0.286 307 S C 0.107 174.696 174.600 -0.018 0.000 1.099 307 S CA -0.316 57.848 58.200 -0.059 0.000 0.913 307 S CB 2.246 65.420 63.200 -0.043 0.000 1.085 307 S HN 1.740 nan 8.310 nan 0.000 0.480 312 S N -1.091 114.607 115.700 -0.003 0.000 2.552 312 S HA 0.612 5.081 4.470 -0.001 0.000 0.272 312 S C -1.397 173.124 174.600 -0.131 0.000 1.150 312 S CA -0.496 57.638 58.200 -0.110 0.000 0.849 312 S CB 2.192 65.345 63.200 -0.079 0.000 1.113 312 S HN 0.968 nan 8.310 nan 0.000 0.458 313 V N 2.302 122.028 119.914 -0.314 0.000 2.448 313 V HA 0.660 4.779 4.120 -0.001 0.000 0.295 313 V C -1.352 174.465 176.094 -0.462 0.000 1.025 313 V CA -0.490 61.694 62.300 -0.192 0.000 0.859 313 V CB 0.833 32.594 31.823 -0.103 0.000 0.988 313 V HN 0.799 nan 8.190 nan 0.000 0.431 314 F N 2.289 122.240 119.950 0.002 0.000 2.522 314 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 314 F C 0.273 176.070 175.800 -0.004 0.000 1.077 314 F CA -0.887 57.121 58.000 0.014 0.000 0.944 314 F CB 1.911 40.941 39.000 0.050 0.000 1.175 314 F HN 0.327 nan 8.300 nan 0.000 0.468 315 K N 2.889 123.365 120.400 0.127 0.000 2.276 315 K HA 0.586 4.906 4.320 -0.001 0.000 0.285 315 K C -1.570 175.018 176.600 -0.020 0.000 1.062 315 K CA -0.080 56.167 56.287 -0.066 0.000 0.918 315 K CB 0.256 32.619 32.500 -0.229 0.000 1.055 315 K HN 0.764 nan 8.250 nan 0.000 0.477 316 C N 3.053 122.345 119.300 -0.014 0.000 2.898 316 C HA 0.465 4.925 4.460 -0.001 0.000 0.304 316 C C -0.668 174.397 174.990 0.124 0.000 1.237 316 C CA -1.043 58.010 59.018 0.058 0.000 1.529 316 C CB 1.586 29.367 27.740 0.068 0.000 2.021 316 C HN 0.546 nan 8.230 nan 0.000 0.474 317 V N 2.433 122.449 119.914 0.170 0.000 2.370 317 V HA 0.332 4.452 4.120 -0.001 0.000 0.283 317 V C 0.208 176.447 176.094 0.241 0.000 1.023 317 V CA -0.446 61.947 62.300 0.156 0.000 0.857 317 V CB 1.321 33.184 31.823 0.067 0.000 0.985 317 V HN 0.825 nan 8.190 nan 0.000 0.443 318 K N 4.482 125.054 120.400 0.287 0.000 2.379 318 K HA 0.219 4.539 4.320 -0.001 0.000 0.284 318 K C 1.116 177.651 176.600 -0.108 0.000 1.044 318 K CA -0.171 56.100 56.287 -0.027 0.000 0.974 318 K CB 0.544 33.051 32.500 0.011 0.000 0.962 318 K HN 0.558 nan 8.250 nan 0.000 0.474 319 R N 2.832 123.212 120.500 -0.200 0.000 2.115 319 R HA -0.129 4.211 4.340 -0.001 0.000 0.230 319 R C 1.910 178.136 176.300 -0.124 0.000 1.111 319 R CA 0.813 56.834 56.100 -0.132 0.000 0.976 319 R CB -0.279 29.939 30.300 -0.135 0.000 0.870 319 R HN 0.550 nan 8.270 nan 0.000 0.445 320 L N 1.697 122.824 121.223 -0.160 0.000 2.072 320 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 320 L C 1.372 178.195 176.870 -0.078 0.000 1.079 320 L CA 1.975 56.742 54.840 -0.121 0.000 0.752 320 L CB -0.223 41.748 42.059 -0.146 0.000 0.906 320 L HN 0.214 nan 8.230 nan 0.000 0.436 321 D N -1.973 118.392 120.400 -0.057 0.000 2.369 321 D HA 0.161 4.801 4.640 -0.001 0.000 0.211 321 D C 1.501 177.788 176.300 -0.020 0.000 1.077 321 D CA 0.576 54.565 54.000 -0.018 0.000 0.842 321 D CB -0.162 40.653 40.800 0.024 0.000 0.947 321 D HN 0.326 nan 8.370 nan 0.000 0.509 322 G N -0.125 108.655 108.800 -0.033 0.000 2.153 322 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 322 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 322 G C 0.239 175.101 174.900 -0.062 0.000 0.994 322 G CA 0.333 45.406 45.100 -0.045 0.000 0.698 322 G HN 0.692 nan 8.290 nan 0.000 0.521 323 C N -0.066 119.198 119.300 -0.060 0.000 2.470 323 C HA 0.826 5.286 4.460 -0.001 0.000 0.341 323 C C 0.729 175.497 174.990 -0.369 0.000 1.190 323 C CA -1.300 57.580 59.018 -0.231 0.000 1.904 323 C CB 0.656 28.224 27.740 -0.286 0.000 2.354 323 C HN 0.401 nan 8.230 nan 0.000 0.509 324 I N 3.930 124.214 120.570 -0.476 0.000 2.396 324 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 324 I C -0.818 174.968 176.117 -0.551 0.000 0.999 324 I CA -0.059 61.008 61.300 -0.389 0.000 1.310 324 I CB 0.654 38.465 38.000 -0.316 0.000 1.404 324 I HN 0.627 nan 8.210 nan 0.000 0.496 325 Y N 3.244 123.519 120.300 -0.042 0.000 2.581 325 Y HA 0.666 5.216 4.550 -0.001 0.000 0.345 325 Y C 0.003 175.930 175.900 0.044 0.000 1.036 325 Y CA -1.120 56.983 58.100 0.005 0.000 1.042 325 Y CB 2.001 40.437 38.460 -0.040 0.000 1.289 325 Y HN 0.546 nan 8.280 nan 0.000 0.471 326 A N 2.807 125.801 122.820 0.289 0.000 2.276 326 A HA 0.770 5.090 4.320 -0.001 0.000 0.316 326 A C -1.033 176.611 177.584 0.100 0.000 1.229 326 A CA -0.461 51.687 52.037 0.185 0.000 0.851 326 A CB 0.014 19.101 19.000 0.144 0.000 1.165 326 A HN 0.675 nan 8.150 nan 0.000 0.513 327 I N 2.353 122.966 120.570 0.071 0.000 2.410 327 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 327 I C -0.041 176.078 176.117 0.003 0.000 1.009 327 I CA -0.375 60.927 61.300 0.002 0.000 1.111 327 I CB 1.910 39.895 38.000 -0.026 0.000 1.262 327 I HN 0.690 nan 8.210 nan 0.000 0.443 328 K N 7.012 127.366 120.400 -0.077 0.000 2.265 328 K HA 0.481 4.801 4.320 -0.001 0.000 0.267 328 K C -0.606 175.904 176.600 -0.150 0.000 0.994 328 K CA -0.672 55.573 56.287 -0.071 0.000 0.860 328 K CB 1.227 33.702 32.500 -0.042 0.000 1.099 328 K HN 0.514 nan 8.250 nan 0.000 0.448 329 R N 2.633 123.064 120.500 -0.116 0.000 2.265 329 R HA 0.273 4.612 4.340 -0.001 0.000 0.328 329 R C -1.118 175.171 176.300 -0.018 0.000 0.969 329 R CA -0.319 55.684 56.100 -0.162 0.000 0.832 329 R CB 1.176 31.332 30.300 -0.240 0.000 1.139 329 R HN 0.858 nan 8.270 nan 0.000 0.457 330 S N 1.374 117.079 115.700 0.008 0.000 2.634 330 S HA 0.588 5.058 4.470 -0.001 0.000 0.296 330 S C -0.473 174.129 174.600 0.002 0.000 1.104 330 S CA -1.123 57.096 58.200 0.033 0.000 0.920 330 S CB 1.538 64.719 63.200 -0.031 0.000 1.111 330 S HN 0.578 nan 8.310 nan 0.000 0.493 331 K N 0.806 121.144 120.400 -0.105 0.000 2.412 331 K HA 0.299 4.619 4.320 -0.001 0.000 0.281 331 K C 0.027 176.493 176.600 -0.224 0.000 1.027 331 K CA -0.261 55.841 56.287 -0.308 0.000 0.989 331 K CB -0.356 32.019 32.500 -0.208 0.000 0.935 331 K HN 0.815 nan 8.250 nan 0.000 0.475 332 K N 4.287 124.533 120.400 -0.257 0.000 2.383 332 K HA 0.185 4.504 4.320 -0.001 0.000 0.286 332 K C -2.099 174.433 176.600 -0.113 0.000 1.051 332 K CA -1.142 55.057 56.287 -0.147 0.000 0.974 332 K CB 0.320 32.751 32.500 -0.114 0.000 0.968 332 K HN 0.470 nan 8.250 nan 0.000 0.475 333 P HA -0.006 nan 4.420 nan 0.000 0.272 333 P C -0.485 176.781 177.300 -0.057 0.000 1.240 333 P CA -0.438 62.618 63.100 -0.072 0.000 0.791 333 P CB 0.321 31.981 31.700 -0.067 0.000 0.978 334 L N 0.302 121.496 121.223 -0.047 0.000 2.514 334 L HA 0.435 4.775 4.340 -0.001 0.000 0.280 334 L C 1.005 177.858 176.870 -0.028 0.000 1.223 334 L CA -0.599 54.221 54.840 -0.035 0.000 0.864 334 L CB -1.584 40.458 42.059 -0.029 0.000 1.118 334 L HN 0.669 nan 8.230 nan 0.000 0.494 335 A N 2.666 125.475 122.820 -0.019 0.000 2.492 335 A HA 0.580 4.900 4.320 -0.001 0.000 0.254 335 A C 1.674 179.253 177.584 -0.008 0.000 1.091 335 A CA 0.684 52.714 52.037 -0.011 0.000 0.768 335 A CB -0.432 18.566 19.000 -0.003 0.000 1.028 335 A HN 2.996 nan 8.150 nan 0.000 0.498 336 G N 1.847 110.643 108.800 -0.006 0.000 2.159 336 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.256 336 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.256 336 G C 0.529 175.424 174.900 -0.009 0.000 0.977 336 G CA 0.711 45.810 45.100 -0.003 0.000 0.652 336 G HN 2.028 nan 8.290 nan 0.000 0.531 337 S N -1.022 114.667 115.700 -0.017 0.000 2.617 337 S HA 0.596 5.066 4.470 -0.001 0.000 0.269 337 S C 1.413 175.998 174.600 -0.025 0.000 1.292 337 S CA 0.096 58.283 58.200 -0.021 0.000 1.010 337 S CB 2.166 65.350 63.200 -0.027 0.000 0.944 337 S HN 0.994 nan 8.310 nan 0.000 0.536 338 V N 1.362 121.261 119.914 -0.026 0.000 2.469 338 V HA -0.212 3.908 4.120 -0.001 0.000 0.251 338 V C 1.536 177.604 176.094 -0.045 0.000 1.064 338 V CA 2.544 64.825 62.300 -0.031 0.000 1.066 338 V CB -1.161 30.645 31.823 -0.027 0.000 0.667 338 V HN 0.961 nan 8.190 nan 0.000 0.461 339 D N -0.934 119.437 120.400 -0.047 0.000 2.194 339 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 339 D C 2.124 178.382 176.300 -0.069 0.000 0.964 339 D CA 1.097 55.061 54.000 -0.061 0.000 0.846 339 D CB -0.096 40.670 40.800 -0.057 0.000 0.962 339 D HN 0.559 nan 8.370 nan 0.000 0.490 340 E N 0.767 120.932 120.200 -0.058 0.000 2.077 340 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 340 E C 1.865 178.421 176.600 -0.075 0.000 0.989 340 E CA 0.892 57.254 56.400 -0.064 0.000 0.800 340 E CB 0.105 29.778 29.700 -0.046 0.000 0.746 340 E HN 0.324 nan 8.360 nan 0.000 0.452 341 Q N 0.247 120.014 119.800 -0.054 0.000 2.061 341 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 341 Q C 2.192 178.143 176.000 -0.081 0.000 0.984 341 Q CA 1.503 57.278 55.803 -0.046 0.000 0.846 341 Q CB -0.215 28.512 28.738 -0.018 0.000 0.902 341 Q HN 0.207 nan 8.270 nan 0.000 0.421 342 N N 0.352 118.998 118.700 -0.090 0.000 2.120 342 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 342 N C 1.580 177.004 175.510 -0.143 0.000 1.024 342 N CA 1.441 54.420 53.050 -0.118 0.000 0.852 342 N CB -0.164 38.249 38.487 -0.124 0.000 1.003 342 N HN 0.260 nan 8.380 nan 0.000 0.424 343 A N 0.921 123.660 122.820 -0.136 0.000 1.902 343 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 343 A C 2.472 179.933 177.584 -0.206 0.000 1.181 343 A CA 0.949 52.900 52.037 -0.144 0.000 0.623 343 A CB -0.705 18.223 19.000 -0.120 0.000 0.818 343 A HN 0.347 nan 8.150 nan 0.000 0.443 344 L N -1.304 119.759 121.223 -0.267 0.000 2.156 344 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 344 L C 2.766 179.181 176.870 -0.758 0.000 1.095 344 L CA 0.805 55.326 54.840 -0.532 0.000 0.770 344 L CB -0.402 41.351 42.059 -0.510 0.000 0.914 344 L HN 0.349 nan 8.230 nan 0.000 0.439 345 R N 0.062 120.344 120.500 -0.363 0.000 2.127 345 R HA -0.226 4.114 4.340 -0.001 0.000 0.238 345 R C 2.146 178.346 176.300 -0.167 0.000 1.134 345 R CA 1.590 57.586 56.100 -0.173 0.000 0.975 345 R CB -0.214 30.042 30.300 -0.073 0.000 0.865 345 R HN 0.452 nan 8.270 nan 0.000 0.447 346 E N 0.605 120.695 120.200 -0.183 0.000 2.072 346 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 346 E C 1.848 178.393 176.600 -0.092 0.000 0.985 346 E CA 1.234 57.563 56.400 -0.118 0.000 0.801 346 E CB 0.137 29.797 29.700 -0.068 0.000 0.750 346 E HN 0.071 nan 8.360 nan 0.000 0.452 347 V N 0.707 120.522 119.914 -0.166 0.000 2.295 347 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 347 V C 2.174 178.180 176.094 -0.145 0.000 1.049 347 V CA 1.891 64.080 62.300 -0.185 0.000 1.024 347 V CB -0.805 30.889 31.823 -0.214 0.000 0.648 347 V HN 0.360 nan 8.190 nan 0.000 0.447 348 Y N 0.795 121.039 120.300 -0.094 0.000 2.181 348 Y HA -0.118 4.432 4.550 -0.001 0.000 0.288 348 Y C 2.544 178.379 175.900 -0.109 0.000 1.146 348 Y CA 0.683 58.728 58.100 -0.090 0.000 1.164 348 Y CB -1.574 36.850 38.460 -0.059 0.000 0.982 348 Y HN 0.200 nan 8.280 nan 0.000 0.515 349 A N -0.245 122.592 122.820 0.028 0.000 1.858 349 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 349 A C 2.107 179.628 177.584 -0.105 0.000 1.190 349 A CA 1.842 53.844 52.037 -0.058 0.000 0.617 349 A CB -1.147 17.781 19.000 -0.120 0.000 0.827 349 A HN 0.481 nan 8.150 nan 0.000 0.443 350 H N -0.414 118.574 119.070 -0.137 0.000 2.394 350 H HA -0.156 4.400 4.556 -0.001 0.000 0.297 350 H C 2.337 177.493 175.328 -0.287 0.000 1.113 350 H CA 1.725 57.644 56.048 -0.216 0.000 1.277 350 H CB -0.309 29.223 29.762 -0.383 0.000 1.370 350 H HN 0.504 nan 8.280 nan 0.000 0.506 351 A N 0.405 123.080 122.820 -0.242 0.000 2.123 351 A HA 0.020 4.340 4.320 -0.001 0.000 0.214 351 A C 2.422 180.032 177.584 0.043 0.000 1.152 351 A CA 1.013 52.972 52.037 -0.129 0.000 0.728 351 A CB -0.197 18.737 19.000 -0.110 0.000 0.814 351 A HN 0.303 nan 8.150 nan 0.000 0.464 352 V N -3.732 116.203 119.914 0.035 0.000 3.650 352 V HA 0.328 4.448 4.120 -0.001 0.000 0.271 352 V C 0.930 177.086 176.094 0.104 0.000 1.281 352 V CA 0.524 62.856 62.300 0.054 0.000 1.120 352 V CB -0.416 31.410 31.823 0.005 0.000 0.856 352 V HN 0.299 nan 8.190 nan 0.000 0.443 353 L N 1.659 122.961 121.223 0.132 0.000 3.073 353 L HA 0.582 4.921 4.340 -0.001 0.000 0.242 353 L C 1.551 178.634 176.870 0.355 0.000 1.317 353 L CA 0.423 55.429 54.840 0.276 0.000 1.081 353 L CB 0.320 42.472 42.059 0.155 0.000 1.456 353 L HN 0.352 nan 8.230 nan 0.000 0.525 354 G N -1.147 107.825 108.800 0.286 0.000 3.277 354 G HA2 0.020 3.979 3.960 -0.001 0.000 0.243 354 G HA3 0.020 3.979 3.960 -0.001 0.000 0.243 354 G C 0.942 175.915 174.900 0.122 0.000 1.107 354 G CA -0.037 45.184 45.100 0.200 0.000 0.771 354 G HN 0.206 nan 8.290 nan 0.000 0.544 355 Q N 0.348 120.232 119.800 0.140 0.000 2.220 355 Q HA 0.129 4.469 4.340 -0.001 0.000 0.205 355 Q C -0.438 175.452 176.000 -0.183 0.000 0.865 355 Q CA -0.097 55.710 55.803 0.007 0.000 0.960 355 Q CB 0.544 29.325 28.738 0.070 0.000 1.097 355 Q HN 0.524 nan 8.270 nan 0.000 0.493 356 H N 0.057 118.929 119.070 -0.330 0.000 2.466 356 H HA 0.198 4.754 4.556 -0.001 0.000 0.338 356 H C 0.623 175.807 175.328 -0.239 0.000 1.091 356 H CA -0.139 55.608 56.048 -0.501 0.000 1.207 356 H CB 1.528 30.667 29.762 -1.038 0.000 1.466 356 H HN -0.015 nan 8.280 nan 0.000 0.493 357 S N 2.974 118.254 115.700 -0.699 0.000 2.407 357 S HA -0.176 4.293 4.470 -0.001 0.000 0.235 357 S C 0.852 175.141 174.600 -0.518 0.000 1.036 357 S CA 1.192 59.023 58.200 -0.615 0.000 1.013 357 S CB -0.090 62.659 63.200 -0.752 0.000 0.820 357 S HN 0.709 nan 8.310 nan 0.000 0.476 358 H N -0.437 118.760 119.070 0.212 0.000 2.510 358 H HA 0.501 5.057 4.556 -0.000 0.000 0.266 358 H C -0.780 174.709 175.328 0.268 0.000 1.146 358 H CA -0.088 56.122 56.048 0.269 0.000 0.993 358 H CB 0.327 30.261 29.762 0.287 0.000 1.727 358 H HN 0.146 nan 8.280 nan 0.000 0.590 359 V N 1.645 121.748 119.914 0.315 0.000 2.531 359 V HA 0.120 4.240 4.120 -0.001 0.000 0.301 359 V C 0.606 176.858 176.094 0.262 0.000 1.034 359 V CA -0.946 61.528 62.300 0.289 0.000 0.865 359 V CB 2.798 34.811 31.823 0.317 0.000 0.995 359 V HN -0.025 nan 8.190 nan 0.000 0.424 360 V N 5.765 125.865 119.914 0.309 0.000 2.583 360 V HA -0.004 4.116 4.120 -0.001 0.000 0.302 360 V C 0.894 177.189 176.094 0.334 0.000 1.033 360 V CA 0.195 62.686 62.300 0.318 0.000 1.194 360 V CB -0.141 31.909 31.823 0.378 0.000 0.879 360 V HN 0.739 nan 8.190 nan 0.000 0.482 361 R N 3.709 124.359 120.500 0.251 0.000 2.643 361 R HA 0.219 4.559 4.340 -0.001 0.000 0.270 361 R C -0.484 175.916 176.300 0.167 0.000 1.061 361 R CA -0.232 55.963 56.100 0.158 0.000 1.107 361 R CB -0.031 30.304 30.300 0.058 0.000 0.999 361 R HN 0.669 nan 8.270 nan 0.000 0.460 362 Y N 1.988 122.218 120.300 -0.117 0.000 2.377 362 Y HA 0.313 4.862 4.550 -0.001 0.000 0.339 362 Y C -0.241 175.436 175.900 -0.371 0.000 1.011 362 Y CA -0.744 57.266 58.100 -0.149 0.000 1.093 362 Y CB 0.799 39.222 38.460 -0.061 0.000 1.201 362 Y HN 0.528 nan 8.280 nan 0.000 0.455 363 F N 1.668 121.285 119.950 -0.555 0.000 2.514 363 F HA 0.377 4.904 4.527 -0.001 0.000 0.281 363 F C 0.890 176.210 175.800 -0.799 0.000 1.060 363 F CA 0.390 58.070 58.000 -0.534 0.000 1.397 363 F CB 0.226 39.036 39.000 -0.316 0.000 1.129 363 F HN 0.457 nan 8.300 nan 0.000 0.620 364 S N -1.262 114.043 115.700 -0.659 0.000 2.587 364 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 364 S C -1.833 172.863 174.600 0.161 0.000 1.154 364 S CA -0.285 57.782 58.200 -0.222 0.000 0.824 364 S CB 1.290 64.576 63.200 0.142 0.000 1.118 364 S HN 0.279 nan 8.310 nan 0.000 0.462 365 A N 1.419 124.506 122.820 0.443 0.000 2.520 365 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 365 A C -1.541 176.337 177.584 0.489 0.000 1.051 365 A CA -0.589 51.669 52.037 0.367 0.000 0.690 365 A CB 0.780 19.969 19.000 0.315 0.000 1.281 365 A HN 1.415 nan 8.150 nan 0.000 0.402 366 W N -0.097 121.252 121.300 0.080 0.000 2.923 366 W HA 0.822 5.482 4.660 -0.000 0.000 0.373 366 W C -0.417 176.133 176.519 0.051 0.000 1.205 366 W CA -0.322 57.065 57.345 0.069 0.000 1.180 366 W CB 0.737 30.242 29.460 0.076 0.000 1.477 366 W HN 1.298 nan 8.180 nan 0.000 0.581 371 H N -0.498 118.538 119.070 -0.057 0.000 2.622 371 H HA 0.630 5.186 4.556 -0.001 0.000 0.363 371 H C -0.215 175.027 175.328 -0.143 0.000 1.151 371 H CA -0.580 55.403 56.048 -0.109 0.000 1.184 371 H CB 2.044 31.715 29.762 -0.151 0.000 1.643 371 H HN 0.231 nan 8.280 nan 0.000 0.531 372 M N 3.135 122.689 119.600 -0.077 0.000 2.188 372 M HA 0.257 4.736 4.480 -0.001 0.000 0.357 372 M C -0.926 175.195 176.300 -0.299 0.000 1.204 372 M CA -0.659 54.538 55.300 -0.172 0.000 1.095 372 M CB 0.878 33.396 32.600 -0.136 0.000 1.604 372 M HN 0.176 nan 8.290 nan 0.000 0.464 373 L N 4.509 125.395 121.223 -0.561 0.000 2.365 373 L HA 0.659 4.999 4.340 -0.001 0.000 0.273 373 L C -0.714 175.771 176.870 -0.642 0.000 1.000 373 L CA -0.258 54.116 54.840 -0.777 0.000 0.819 373 L CB 2.003 43.197 42.059 -1.441 0.000 1.284 373 L HN 0.633 nan 8.230 nan 0.000 0.418 374 I N 2.355 122.694 120.570 -0.384 0.000 2.436 374 I HA 0.404 4.574 4.170 -0.001 0.000 0.289 374 I C -0.904 175.135 176.117 -0.130 0.000 1.010 374 I CA -0.275 60.918 61.300 -0.178 0.000 1.098 374 I CB 1.548 39.536 38.000 -0.020 0.000 1.266 374 I HN 0.728 nan 8.210 nan 0.000 0.434 375 Q N 6.930 126.709 119.800 -0.035 0.000 2.372 375 Q HA 0.395 4.735 4.340 -0.001 0.000 0.259 375 Q C -1.537 174.523 176.000 0.100 0.000 0.993 375 Q CA -0.602 55.206 55.803 0.009 0.000 0.854 375 Q CB 1.014 29.796 28.738 0.073 0.000 1.231 375 Q HN 0.685 nan 8.270 nan 0.000 0.462 376 N N 2.074 120.869 118.700 0.159 0.000 2.531 376 N HA 0.166 4.906 4.740 -0.001 0.000 0.290 376 N C -1.081 174.705 175.510 0.460 0.000 1.257 376 N CA -0.646 52.574 53.050 0.284 0.000 0.863 376 N CB 1.241 39.788 38.487 0.101 0.000 1.320 376 N HN 0.643 nan 8.380 nan 0.000 0.538 377 E N 0.591 121.127 120.200 0.561 0.000 2.465 377 E HA -0.146 4.203 4.350 -0.001 0.000 0.260 377 E C -1.022 175.718 176.600 0.233 0.000 0.980 377 E CA 0.036 56.719 56.400 0.472 0.000 0.927 377 E CB 0.250 30.204 29.700 0.424 0.000 0.934 377 E HN 0.389 nan 8.360 nan 0.000 0.459 378 Y N 5.125 125.451 120.300 0.044 0.000 2.365 378 Y HA 0.250 4.799 4.550 -0.000 0.000 0.340 378 Y C -0.880 175.007 175.900 -0.022 0.000 1.016 378 Y CA -0.919 57.164 58.100 -0.028 0.000 1.196 378 Y CB 0.583 39.004 38.460 -0.065 0.000 1.167 378 Y HN 0.515 nan 8.280 nan 0.000 0.509 379 C N 7.396 126.294 119.300 -0.671 0.000 2.255 379 C HA 0.153 4.613 4.460 -0.001 0.000 0.326 379 C C 1.616 176.141 174.990 -0.776 0.000 1.258 379 C CA -0.849 57.883 59.018 -0.478 0.000 1.676 379 C CB -0.151 27.493 27.740 -0.161 0.000 2.314 379 C HN 0.972 nan 8.230 nan 0.000 0.509 380 N N 2.111 120.498 118.700 -0.521 0.000 2.309 380 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 380 N C 1.829 177.261 175.510 -0.130 0.000 1.018 380 N CA 1.469 54.346 53.050 -0.288 0.000 0.876 380 N CB 0.060 38.510 38.487 -0.062 0.000 0.972 380 N HN 0.911 nan 8.380 nan 0.000 0.434 381 G N -1.497 107.242 108.800 -0.101 0.000 3.141 381 G HA2 0.431 4.390 3.960 -0.001 0.000 0.218 381 G HA3 0.431 4.390 3.960 -0.001 0.000 0.218 381 G C 0.553 175.475 174.900 0.036 0.000 1.170 381 G CA 0.266 45.355 45.100 -0.018 0.000 0.769 381 G HN 0.589 nan 8.290 nan 0.000 0.546 382 G N -0.151 108.667 108.800 0.030 0.000 2.698 382 G HA2 0.120 4.079 3.960 -0.001 0.000 0.225 382 G HA3 0.120 4.079 3.960 -0.001 0.000 0.225 382 G C 0.190 175.233 174.900 0.239 0.000 1.345 382 G CA -0.071 45.101 45.100 0.121 0.000 0.871 382 G HN 1.385 nan 8.290 nan 0.000 0.540 383 S N -1.025 114.821 115.700 0.243 0.000 2.672 383 S HA 0.598 5.068 4.470 -0.001 0.000 0.276 383 S C 1.381 176.048 174.600 0.111 0.000 1.207 383 S CA 0.209 58.514 58.200 0.175 0.000 1.002 383 S CB 1.790 65.054 63.200 0.108 0.000 0.998 383 S HN 1.927 nan 8.310 nan 0.000 0.542 384 L N 1.709 122.954 121.223 0.038 0.000 2.131 384 L HA 0.100 4.440 4.340 -0.001 0.000 0.210 384 L C 2.514 179.407 176.870 0.038 0.000 1.092 384 L CA 2.199 57.080 54.840 0.067 0.000 0.759 384 L CB -1.466 40.568 42.059 -0.041 0.000 0.903 384 L HN 0.944 nan 8.230 nan 0.000 0.435 385 A N -0.571 122.241 122.820 -0.012 0.000 1.908 385 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 385 A C 1.995 179.619 177.584 0.066 0.000 1.181 385 A CA 2.097 54.141 52.037 0.012 0.000 0.627 385 A CB -0.829 18.165 19.000 -0.010 0.000 0.818 385 A HN 0.541 nan 8.150 nan 0.000 0.445 386 D N -0.185 120.267 120.400 0.087 0.000 2.149 386 D HA 0.030 4.670 4.640 -0.001 0.000 0.201 386 D C 2.235 178.616 176.300 0.135 0.000 0.972 386 D CA 1.326 55.388 54.000 0.104 0.000 0.835 386 D CB -0.464 40.398 40.800 0.104 0.000 0.966 386 D HN 0.428 nan 8.370 nan 0.000 0.476 387 A N 0.927 123.850 122.820 0.172 0.000 1.877 387 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 387 A C 2.352 180.104 177.584 0.279 0.000 1.186 387 A CA 0.957 53.134 52.037 0.233 0.000 0.620 387 A CB -0.748 18.458 19.000 0.343 0.000 0.822 387 A HN 0.190 nan 8.150 nan 0.000 0.443 388 I N 0.023 120.747 120.570 0.258 0.000 2.286 388 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 388 I C 2.601 178.854 176.117 0.227 0.000 1.115 388 I CA 1.425 62.872 61.300 0.245 0.000 1.392 388 I CB -0.239 37.831 38.000 0.116 0.000 1.065 388 I HN 0.253 nan 8.210 nan 0.000 0.418 389 S N 0.536 116.332 115.700 0.160 0.000 2.368 389 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 389 S C 2.370 177.088 174.600 0.196 0.000 1.029 389 S CA 1.582 59.875 58.200 0.155 0.000 0.988 389 S CB -0.677 62.578 63.200 0.091 0.000 0.838 389 S HN 0.642 nan 8.310 nan 0.000 0.462 390 E N 2.803 123.101 120.200 0.164 0.000 2.058 390 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 390 E C 1.737 178.427 176.600 0.150 0.000 0.997 390 E CA 1.637 58.119 56.400 0.137 0.000 0.801 390 E CB -1.217 28.544 29.700 0.102 0.000 0.746 390 E HN 0.519 nan 8.360 nan 0.000 0.450 391 N N -0.584 118.231 118.700 0.191 0.000 2.061 391 N HA -0.155 4.585 4.740 -0.001 0.000 0.193 391 N C 1.672 177.334 175.510 0.253 0.000 1.030 391 N CA 1.594 54.762 53.050 0.197 0.000 0.856 391 N CB -0.802 37.884 38.487 0.331 0.000 1.023 391 N HN 0.618 nan 8.380 nan 0.000 0.424 392 Y N 1.687 122.137 120.300 0.250 0.000 2.139 392 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 392 Y C 2.666 178.670 175.900 0.173 0.000 1.179 392 Y CA 2.023 60.280 58.100 0.262 0.000 1.161 392 Y CB -0.067 38.489 38.460 0.160 0.000 0.970 392 Y HN 0.046 nan 8.280 nan 0.000 0.511 393 R N 0.786 121.422 120.500 0.226 0.000 2.127 393 R HA -0.042 4.298 4.340 -0.001 0.000 0.217 393 R C 2.044 178.361 176.300 0.028 0.000 1.074 393 R CA 1.485 57.667 56.100 0.136 0.000 0.991 393 R CB -0.533 29.859 30.300 0.152 0.000 0.895 393 R HN 0.632 nan 8.270 nan 0.000 0.450 394 I N -1.913 118.661 120.570 0.007 0.000 3.578 394 I HA 0.149 4.319 4.170 -0.001 0.000 0.295 394 I C 0.278 176.307 176.117 -0.146 0.000 1.280 394 I CA 0.326 61.593 61.300 -0.055 0.000 1.347 394 I CB -0.058 37.913 38.000 -0.048 0.000 1.051 394 I HN 0.139 nan 8.210 nan 0.000 0.460 395 M N 1.233 120.708 119.600 -0.209 0.000 2.751 395 M HA -0.194 4.286 4.480 -0.001 0.000 0.199 395 M C 0.188 176.023 176.300 -0.775 0.000 0.550 395 M CA 0.784 55.853 55.300 -0.384 0.000 0.640 395 M CB -1.656 30.842 32.600 -0.169 0.000 2.351 395 M HN 0.535 nan 8.290 nan 0.000 0.613 396 S N -0.019 115.201 115.700 -0.801 0.000 2.774 396 S HA 0.655 5.125 4.470 -0.001 0.000 0.297 396 S C -0.616 173.664 174.600 -0.534 0.000 1.143 396 S CA -0.658 57.157 58.200 -0.641 0.000 1.090 396 S CB 0.691 63.719 63.200 -0.286 0.000 1.019 396 S HN 0.294 nan 8.310 nan 0.000 0.482 397 Y N 2.339 122.682 120.300 0.071 0.000 2.534 397 Y HA 0.530 5.079 4.550 -0.001 0.000 0.338 397 Y C 0.339 176.359 175.900 0.201 0.000 1.279 397 Y CA -1.436 56.765 58.100 0.169 0.000 1.436 397 Y CB 0.453 39.009 38.460 0.159 0.000 1.573 397 Y HN 0.477 nan 8.280 nan 0.000 0.567 398 F N 1.990 122.067 119.950 0.213 0.000 2.504 398 F HA 0.118 4.644 4.527 -0.001 0.000 0.369 398 F C 0.542 176.413 175.800 0.118 0.000 1.082 398 F CA -0.484 57.595 58.000 0.130 0.000 1.216 398 F CB 0.331 39.394 39.000 0.105 0.000 1.108 398 F HN 0.167 nan 8.300 nan 0.000 0.554 399 K N 2.528 123.050 120.400 0.204 0.000 2.118 399 K HA 0.019 4.339 4.320 -0.001 0.000 0.240 399 K C 1.204 177.875 176.600 0.119 0.000 1.035 399 K CA -0.264 56.106 56.287 0.138 0.000 0.899 399 K CB 0.493 33.029 32.500 0.061 0.000 1.085 399 K HN 0.691 nan 8.250 nan 0.000 0.498 400 E N 0.913 121.146 120.200 0.055 0.000 2.085 400 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 400 E C 1.545 178.053 176.600 -0.154 0.000 0.994 400 E CA 1.526 57.897 56.400 -0.049 0.000 0.801 400 E CB 0.015 29.669 29.700 -0.076 0.000 0.743 400 E HN 0.591 nan 8.360 nan 0.000 0.453 401 A N 0.651 123.421 122.820 -0.083 0.000 1.972 401 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 401 A C 1.880 179.455 177.584 -0.014 0.000 1.169 401 A CA 1.763 53.754 52.037 -0.076 0.000 0.635 401 A CB -0.440 18.537 19.000 -0.037 0.000 0.810 401 A HN 0.363 nan 8.150 nan 0.000 0.446 402 E N -0.358 119.879 120.200 0.063 0.000 2.170 402 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 402 E C 1.841 178.580 176.600 0.231 0.000 0.981 402 E CA 0.574 57.085 56.400 0.185 0.000 0.830 402 E CB -0.182 29.660 29.700 0.237 0.000 0.775 402 E HN 0.617 nan 8.360 nan 0.000 0.470 403 L N 0.905 122.226 121.223 0.164 0.000 2.083 403 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 403 L C 2.326 179.221 176.870 0.041 0.000 1.083 403 L CA 1.239 56.148 54.840 0.114 0.000 0.752 403 L CB -0.277 41.936 42.059 0.257 0.000 0.899 403 L HN 0.011 nan 8.230 nan 0.000 0.433 404 K N -0.145 120.160 120.400 -0.159 0.000 2.057 404 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 404 K C 1.815 178.386 176.600 -0.047 0.000 1.049 404 K CA 1.845 58.017 56.287 -0.192 0.000 0.931 404 K CB -0.143 32.148 32.500 -0.349 0.000 0.714 404 K HN 0.219 nan 8.250 nan 0.000 0.440 405 D N 0.543 120.946 120.400 0.006 0.000 2.117 405 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 405 D C 1.816 178.175 176.300 0.098 0.000 0.982 405 D CA 0.687 54.736 54.000 0.082 0.000 0.828 405 D CB -0.013 40.873 40.800 0.143 0.000 0.967 405 D HN 0.034 nan 8.370 nan 0.000 0.464 406 L N 0.153 121.380 121.223 0.006 0.000 2.013 406 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 406 L C 2.136 178.854 176.870 -0.254 0.000 1.073 406 L CA 1.628 56.235 54.840 -0.388 0.000 0.753 406 L CB -1.074 40.612 42.059 -0.622 0.000 0.890 406 L HN 0.250 nan 8.230 nan 0.000 0.432 407 L N -0.861 120.285 121.223 -0.128 0.000 2.017 407 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 407 L C 2.333 179.157 176.870 -0.076 0.000 1.073 407 L CA 2.055 56.845 54.840 -0.085 0.000 0.745 407 L CB -1.170 40.911 42.059 0.037 0.000 0.894 407 L HN 0.442 nan 8.230 nan 0.000 0.432 408 L N -0.320 120.874 121.223 -0.048 0.000 2.017 408 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 408 L C 2.505 179.313 176.870 -0.103 0.000 1.073 408 L CA 1.853 56.667 54.840 -0.044 0.000 0.745 408 L CB -0.890 41.160 42.059 -0.014 0.000 0.894 408 L HN 0.459 nan 8.230 nan 0.000 0.432 409 Q N -0.968 118.749 119.800 -0.139 0.000 2.002 409 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 409 Q C 2.149 177.952 176.000 -0.328 0.000 0.988 409 Q CA 2.250 57.826 55.803 -0.379 0.000 0.843 409 Q CB -0.481 28.171 28.738 -0.144 0.000 0.908 409 Q HN 0.483 nan 8.270 nan 0.000 0.420 410 V N 0.618 120.434 119.914 -0.163 0.000 2.392 410 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 410 V C 2.234 178.255 176.094 -0.122 0.000 1.059 410 V CA 1.930 64.158 62.300 -0.121 0.000 1.051 410 V CB -1.244 30.478 31.823 -0.168 0.000 0.658 410 V HN 0.556 nan 8.190 nan 0.000 0.455 411 G N -0.292 108.438 108.800 -0.117 0.000 2.418 411 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 411 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 411 G C 1.762 176.614 174.900 -0.080 0.000 1.158 411 G CA 0.695 45.740 45.100 -0.092 0.000 0.771 411 G HN 0.432 nan 8.290 nan 0.000 0.545 412 R N 0.097 120.561 120.500 -0.060 0.000 2.073 412 R HA -0.029 4.311 4.340 -0.001 0.000 0.234 412 R C 2.939 179.215 176.300 -0.041 0.000 1.134 412 R CA 1.066 57.177 56.100 0.018 0.000 0.952 412 R CB -0.766 29.610 30.300 0.126 0.000 0.850 412 R HN 0.348 nan 8.270 nan 0.000 0.433 413 G N 1.470 110.268 108.800 -0.002 0.000 2.529 413 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 413 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 413 G C 1.407 176.225 174.900 -0.137 0.000 1.177 413 G CA 0.965 46.030 45.100 -0.057 0.000 0.773 413 G HN 0.167 nan 8.290 nan 0.000 0.573 414 L N -0.365 120.737 121.223 -0.202 0.000 2.093 414 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 414 L C 2.983 179.514 176.870 -0.565 0.000 1.085 414 L CA 0.955 55.533 54.840 -0.436 0.000 0.755 414 L CB -0.387 41.396 42.059 -0.458 0.000 0.904 414 L HN 0.185 nan 8.230 nan 0.000 0.435 415 R N -0.504 119.835 120.500 -0.269 0.000 2.083 415 R HA -0.252 4.088 4.340 -0.001 0.000 0.237 415 R C 2.469 178.732 176.300 -0.062 0.000 1.137 415 R CA 2.047 58.077 56.100 -0.117 0.000 0.951 415 R CB -0.495 29.795 30.300 -0.017 0.000 0.851 415 R HN 0.247 nan 8.270 nan 0.000 0.434 416 Y N 1.447 121.601 120.300 -0.243 0.000 2.097 416 Y HA -0.225 4.325 4.550 -0.001 0.000 0.282 416 Y C 2.064 177.891 175.900 -0.121 0.000 1.152 416 Y CA 1.802 59.763 58.100 -0.231 0.000 1.136 416 Y CB -0.526 37.575 38.460 -0.598 0.000 0.975 416 Y HN 0.026 nan 8.280 nan 0.000 0.498 417 I N -0.424 119.977 120.570 -0.282 0.000 2.163 417 I HA -0.411 3.758 4.170 -0.001 0.000 0.243 417 I C 2.273 178.342 176.117 -0.079 0.000 1.085 417 I CA 2.105 63.269 61.300 -0.227 0.000 1.347 417 I CB -0.708 37.256 38.000 -0.060 0.000 1.044 417 I HN 0.392 nan 8.210 nan 0.000 0.408 418 H N -0.213 118.797 119.070 -0.100 0.000 2.457 418 H HA -0.092 4.464 4.556 -0.001 0.000 0.294 418 H C 2.424 177.708 175.328 -0.073 0.000 1.064 418 H CA 1.148 57.159 56.048 -0.060 0.000 1.330 418 H CB 0.092 29.843 29.762 -0.019 0.000 1.395 418 H HN 0.390 nan 8.280 nan 0.000 0.541 419 S N 0.299 116.004 115.700 0.009 0.000 2.496 419 S HA -0.034 4.436 4.470 -0.001 0.000 0.224 419 S C 1.717 176.278 174.600 -0.065 0.000 0.996 419 S CA 0.285 58.479 58.200 -0.010 0.000 0.927 419 S CB 0.090 63.292 63.200 0.004 0.000 0.774 419 S HN 0.204 nan 8.310 nan 0.000 0.524 420 M N 1.655 121.169 119.600 -0.144 0.000 2.682 420 M HA 0.271 4.751 4.480 -0.001 0.000 0.235 420 M C 0.606 176.862 176.300 -0.074 0.000 1.114 420 M CA 0.129 55.342 55.300 -0.145 0.000 1.053 420 M CB -1.280 31.167 32.600 -0.255 0.000 1.599 420 M HN 0.381 nan 8.290 nan 0.000 0.520 421 S N 0.591 116.268 115.700 -0.039 0.000 3.635 421 S HA -0.138 4.332 4.470 -0.001 0.000 0.328 421 S C 0.096 174.678 174.600 -0.030 0.000 1.135 421 S CA 0.458 58.642 58.200 -0.028 0.000 0.942 421 S CB -1.982 61.201 63.200 -0.029 0.000 0.930 421 S HN 0.501 nan 8.310 nan 0.000 0.512 422 L N 0.295 121.508 121.223 -0.017 0.000 2.303 422 L HA 0.911 5.251 4.340 -0.001 0.000 0.266 422 L C 0.193 177.093 176.870 0.050 0.000 1.011 422 L CA -1.158 53.678 54.840 -0.007 0.000 0.818 422 L CB 1.800 43.844 42.059 -0.026 0.000 1.326 422 L HN 0.136 nan 8.230 nan 0.000 0.435 423 V N -3.413 116.524 119.914 0.039 0.000 2.962 423 V HA 0.401 4.520 4.120 -0.001 0.000 0.313 423 V C 0.238 176.401 176.094 0.114 0.000 1.099 423 V CA -0.635 61.723 62.300 0.098 0.000 0.971 423 V CB 1.733 33.550 31.823 -0.009 0.000 1.028 423 V HN 0.812 nan 8.190 nan 0.000 0.430 424 H N 3.081 122.202 119.070 0.086 0.000 2.370 424 H HA 0.111 4.667 4.556 -0.001 0.000 0.304 424 H C 1.287 176.642 175.328 0.045 0.000 1.055 424 H CA 2.054 58.131 56.048 0.049 0.000 1.373 424 H CB 0.379 30.163 29.762 0.036 0.000 1.423 424 H HN 0.687 nan 8.280 nan 0.000 0.533 425 M N 0.185 119.915 119.600 0.218 0.000 2.931 425 M HA -0.229 4.251 4.480 -0.001 0.000 0.190 425 M C -0.488 175.839 176.300 0.045 0.000 0.626 425 M CA 1.157 56.526 55.300 0.117 0.000 0.722 425 M CB -2.134 30.506 32.600 0.066 0.000 2.597 425 M HN 0.407 nan 8.290 nan 0.000 0.299 426 D N 0.549 121.060 120.400 0.185 0.000 3.100 426 D HA 0.378 5.018 4.640 -0.001 0.000 0.350 426 D C -0.436 175.917 176.300 0.088 0.000 1.310 426 D CA -0.121 53.877 54.000 -0.005 0.000 0.741 426 D CB 0.539 41.155 40.800 -0.306 0.000 1.248 426 D HN 0.161 nan 8.370 nan 0.000 0.527 427 I N 2.504 123.051 120.570 -0.039 0.000 2.517 427 I HA 0.177 4.347 4.170 -0.001 0.000 0.285 427 I C 0.595 176.427 176.117 -0.475 0.000 1.106 427 I CA 0.430 61.543 61.300 -0.312 0.000 1.402 427 I CB 0.003 37.830 38.000 -0.288 0.000 1.399 427 I HN 0.231 nan 8.210 nan 0.000 0.535 428 K N 6.192 126.218 120.400 -0.623 0.000 2.615 428 K HA 0.473 4.792 4.320 -0.001 0.000 0.291 428 K C -2.893 173.318 176.600 -0.649 0.000 1.017 428 K CA -1.278 54.354 56.287 -1.091 0.000 0.882 428 K CB 1.043 32.839 32.500 -1.174 0.000 1.522 428 K HN -0.108 nan 8.250 nan 0.000 0.412 429 P HA -0.159 nan 4.420 nan 0.000 0.221 429 P C 1.033 178.157 177.300 -0.292 0.000 1.150 429 P CA 1.450 64.346 63.100 -0.339 0.000 0.800 429 P CB 0.095 31.674 31.700 -0.202 0.000 0.787 430 S N -1.606 113.942 115.700 -0.252 0.000 2.481 430 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 430 S C 1.399 175.792 174.600 -0.345 0.000 0.996 430 S CA 0.721 58.805 58.200 -0.193 0.000 0.942 430 S CB -0.914 62.244 63.200 -0.070 0.000 0.768 430 S HN 0.076 nan 8.310 nan 0.000 0.520 431 N N 0.859 119.320 118.700 -0.398 0.000 2.235 431 N HA 0.379 5.119 4.740 -0.001 0.000 0.209 431 N C -0.732 174.389 175.510 -0.647 0.000 1.122 431 N CA 0.024 52.798 53.050 -0.460 0.000 0.845 431 N CB 0.311 38.722 38.487 -0.128 0.000 1.004 431 N HN 0.460 nan 8.380 nan 0.000 0.499 432 I N 0.826 120.994 120.570 -0.670 0.000 2.354 432 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 432 I C -0.596 175.188 176.117 -0.555 0.000 0.989 432 I CA -0.592 60.428 61.300 -0.466 0.000 1.188 432 I CB 0.772 38.622 38.000 -0.249 0.000 1.342 432 I HN -0.226 nan 8.210 nan 0.000 0.457 433 F N 5.976 126.001 119.950 0.125 0.000 2.507 433 F HA 0.608 5.134 4.527 -0.000 0.000 0.327 433 F C 0.114 175.985 175.800 0.118 0.000 1.068 433 F CA -0.864 57.196 58.000 0.100 0.000 0.965 433 F CB 1.253 40.288 39.000 0.058 0.000 1.192 433 F HN 0.117 nan 8.300 nan 0.000 0.476 434 I N 1.895 122.609 120.570 0.240 0.000 2.378 434 I HA 0.527 4.697 4.170 -0.001 0.000 0.291 434 I C -0.281 175.827 176.117 -0.015 0.000 0.992 434 I CA -0.310 61.029 61.300 0.065 0.000 1.154 434 I CB 1.547 39.585 38.000 0.064 0.000 1.315 434 I HN 0.689 nan 8.210 nan 0.000 0.448 457 V N 0.415 120.256 119.914 -0.122 0.000 2.811 457 V HA 0.801 4.920 4.120 -0.001 0.000 0.302 457 V C 0.367 176.273 176.094 -0.314 0.000 1.063 457 V CA -0.695 61.457 62.300 -0.247 0.000 1.088 457 V CB 0.977 32.589 31.823 -0.352 0.000 0.982 457 V HN 0.771 nan 8.190 nan 0.000 0.485 458 M N 4.811 124.219 119.600 -0.320 0.000 2.294 458 M HA 0.539 5.019 4.480 -0.001 0.000 0.335 458 M C -0.924 175.197 176.300 -0.299 0.000 1.079 458 M CA -0.247 54.941 55.300 -0.186 0.000 0.982 458 M CB 1.188 33.742 32.600 -0.078 0.000 1.651 458 M HN 0.713 nan 8.290 nan 0.000 0.437 459 F N 2.767 122.849 119.950 0.220 0.000 2.404 459 F HA 0.477 5.004 4.527 -0.000 0.000 0.339 459 F C 0.469 176.431 175.800 0.270 0.000 1.105 459 F CA -0.516 57.594 58.000 0.184 0.000 1.087 459 F CB 1.175 40.233 39.000 0.098 0.000 1.143 459 F HN 0.316 nan 8.300 nan 0.000 0.491 460 K N 4.742 125.363 120.400 0.368 0.000 2.471 460 K HA 0.482 4.802 4.320 -0.001 0.000 0.252 460 K C -0.893 175.857 176.600 0.250 0.000 0.938 460 K CA -0.743 55.732 56.287 0.314 0.000 0.796 460 K CB 2.550 35.216 32.500 0.277 0.000 1.161 460 K HN 0.537 nan 8.250 nan 0.000 0.425 461 I N 2.323 123.009 120.570 0.192 0.000 2.741 461 I HA -0.008 4.162 4.170 -0.001 0.000 0.288 461 I C 0.940 177.224 176.117 0.279 0.000 1.192 461 I CA 0.550 61.921 61.300 0.119 0.000 1.426 461 I CB 0.204 38.223 38.000 0.032 0.000 1.367 461 I HN 0.772 nan 8.210 nan 0.000 0.563 462 G N 3.301 112.297 108.800 0.327 0.000 3.176 462 G HA2 0.363 4.323 3.960 -0.001 0.000 0.272 462 G HA3 0.363 4.323 3.960 -0.001 0.000 0.272 462 G C -0.719 174.457 174.900 0.460 0.000 1.349 462 G CA -0.399 45.025 45.100 0.541 0.000 0.953 462 G HN 0.631 nan 8.290 nan 0.000 0.559 463 D N -0.829 119.846 120.400 0.458 0.000 3.278 463 D HA -0.142 4.498 4.640 -0.001 0.000 0.233 463 D C 0.837 177.207 176.300 0.116 0.000 1.149 463 D CA 0.250 54.428 54.000 0.295 0.000 0.957 463 D CB -0.749 40.214 40.800 0.272 0.000 0.913 463 D HN 0.289 nan 8.370 nan 0.000 0.409 464 L N 1.199 122.429 121.223 0.012 0.000 2.672 464 L HA 0.192 4.532 4.340 -0.001 0.000 0.236 464 L C 2.411 179.193 176.870 -0.146 0.000 1.186 464 L CA 0.493 55.216 54.840 -0.194 0.000 0.977 464 L CB -0.076 41.764 42.059 -0.364 0.000 1.203 464 L HN 0.386 nan 8.230 nan 0.000 0.448 465 G N -1.213 107.557 108.800 -0.050 0.000 2.559 465 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 465 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 465 G C 0.899 175.682 174.900 -0.195 0.000 1.126 465 G CA 0.366 45.419 45.100 -0.079 0.000 0.778 465 G HN 0.468 nan 8.290 nan 0.000 0.543 466 H N -1.531 117.427 119.070 -0.188 0.000 2.784 466 H HA 0.344 4.900 4.556 -0.000 0.000 0.273 466 H C 0.502 175.728 175.328 -0.171 0.000 1.112 466 H CA -0.731 55.227 56.048 -0.150 0.000 1.162 466 H CB 0.704 30.396 29.762 -0.117 0.000 1.586 466 H HN 0.054 nan 8.280 nan 0.000 0.548 467 V N 1.381 121.219 119.914 -0.126 0.000 2.673 467 V HA 0.100 4.220 4.120 -0.001 0.000 0.303 467 V C 0.791 176.839 176.094 -0.077 0.000 1.046 467 V CA 0.786 63.014 62.300 -0.120 0.000 1.126 467 V CB 1.174 32.915 31.823 -0.137 0.000 0.934 467 V HN 0.361 nan 8.190 nan 0.000 0.487 468 T N 5.139 119.659 114.554 -0.057 0.000 2.883 468 T HA 0.422 4.772 4.350 -0.001 0.000 0.296 468 T C -0.275 174.397 174.700 -0.047 0.000 1.117 468 T CA -0.919 61.146 62.100 -0.058 0.000 1.006 468 T CB 1.111 69.929 68.868 -0.083 0.000 1.191 468 T HN 0.595 nan 8.240 nan 0.000 0.508 469 R N 2.156 122.630 120.500 -0.043 0.000 2.638 469 R HA 0.115 4.455 4.340 -0.001 0.000 0.268 469 R C 1.472 177.740 176.300 -0.052 0.000 1.006 469 R CA 0.029 56.104 56.100 -0.041 0.000 1.088 469 R CB -0.276 30.003 30.300 -0.034 0.000 0.950 469 R HN 0.701 nan 8.270 nan 0.000 0.419 470 I N 1.290 121.831 120.570 -0.049 0.000 2.286 470 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 470 I C 0.708 176.797 176.117 -0.046 0.000 1.115 470 I CA 1.492 62.757 61.300 -0.059 0.000 1.392 470 I CB 0.240 38.202 38.000 -0.064 0.000 1.065 470 I HN 0.431 nan 8.210 nan 0.000 0.418 471 S N 0.166 115.846 115.700 -0.033 0.000 2.622 471 S HA 0.155 4.625 4.470 -0.001 0.000 0.236 471 S C 0.582 175.174 174.600 -0.013 0.000 0.956 471 S CA -0.254 57.935 58.200 -0.019 0.000 0.971 471 S CB -0.092 63.100 63.200 -0.014 0.000 0.782 471 S HN 0.271 nan 8.310 nan 0.000 0.468 472 S N 3.817 119.494 115.700 -0.038 0.000 2.537 472 S HA 0.158 4.627 4.470 -0.001 0.000 0.286 472 S C -1.051 173.537 174.600 -0.021 0.000 1.299 472 S CA -1.042 57.128 58.200 -0.049 0.000 1.067 472 S CB 0.756 63.897 63.200 -0.099 0.000 0.864 472 S HN 0.278 nan 8.310 nan 0.000 0.494 473 P HA 0.118 nan 4.420 nan 0.000 0.230 473 P C 0.027 177.422 177.300 0.159 0.000 1.168 473 P CA 0.604 63.774 63.100 0.117 0.000 0.793 473 P CB 0.099 31.838 31.700 0.064 0.000 0.851 474 Q N 0.082 119.892 119.800 0.016 0.000 2.365 474 Q HA 0.675 5.014 4.340 -0.001 0.000 0.269 474 Q C -1.211 174.662 176.000 -0.212 0.000 1.061 474 Q CA -0.742 55.048 55.803 -0.022 0.000 0.816 474 Q CB 2.432 31.169 28.738 -0.002 0.000 1.325 474 Q HN -0.058 nan 8.270 nan 0.000 0.446 475 V N 0.997 120.735 119.914 -0.294 0.000 2.709 475 V HA 0.768 4.888 4.120 -0.001 0.000 0.308 475 V C 0.057 176.075 176.094 -0.128 0.000 1.062 475 V CA -0.278 61.821 62.300 -0.334 0.000 0.901 475 V CB 1.645 33.012 31.823 -0.760 0.000 1.003 475 V HN 1.135 nan 8.190 nan 0.000 0.425 476 E N 3.279 123.435 120.200 -0.074 0.000 2.070 476 E HA 0.374 4.724 4.350 -0.001 0.000 0.282 476 E C 0.035 176.715 176.600 0.133 0.000 1.104 476 E CA -0.518 55.887 56.400 0.008 0.000 0.876 476 E CB 0.237 29.898 29.700 -0.066 0.000 1.055 476 E HN 0.797 nan 8.360 nan 0.000 0.401 477 E N 1.399 121.668 120.200 0.114 0.000 2.414 477 E HA 0.364 4.714 4.350 -0.001 0.000 0.263 477 E C 0.886 177.569 176.600 0.138 0.000 1.000 477 E CA 0.082 56.551 56.400 0.116 0.000 0.914 477 E CB 0.996 30.755 29.700 0.098 0.000 0.948 477 E HN 0.641 nan 8.360 nan 0.000 0.444 478 G N 1.914 110.719 108.800 0.009 0.000 2.588 478 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.278 478 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.278 478 G C -0.134 174.760 174.900 -0.010 0.000 1.307 478 G CA -0.593 44.385 45.100 -0.203 0.000 1.016 478 G HN 0.617 nan 8.290 nan 0.000 0.503 479 D N -0.658 119.744 120.400 0.002 0.000 2.648 479 D HA -0.101 4.539 4.640 -0.001 0.000 0.229 479 D C 1.909 178.334 176.300 0.209 0.000 1.119 479 D CA 0.741 54.820 54.000 0.131 0.000 0.850 479 D CB 0.747 41.671 40.800 0.207 0.000 1.169 479 D HN 0.274 nan 8.370 nan 0.000 0.489 480 S N 4.003 119.809 115.700 0.175 0.000 2.481 480 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 480 S C 1.662 176.497 174.600 0.391 0.000 0.996 480 S CA 0.343 58.686 58.200 0.238 0.000 0.942 480 S CB 0.065 63.308 63.200 0.071 0.000 0.768 480 S HN 0.517 nan 8.310 nan 0.000 0.520 481 R N -0.180 120.434 120.500 0.190 0.000 2.152 481 R HA 0.087 4.426 4.340 -0.001 0.000 0.232 481 R C 0.598 176.645 176.300 -0.421 0.000 1.117 481 R CA 1.458 57.479 56.100 -0.132 0.000 0.981 481 R CB -0.264 29.822 30.300 -0.357 0.000 0.870 481 R HN 0.546 nan 8.270 nan 0.000 0.451 482 F N -0.976 119.061 119.950 0.144 0.000 2.746 482 F HA 0.214 4.741 4.527 0.000 0.000 0.320 482 F C 0.099 176.057 175.800 0.264 0.000 1.097 482 F CA -0.735 57.343 58.000 0.130 0.000 1.195 482 F CB 0.509 39.533 39.000 0.040 0.000 1.056 482 F HN -0.118 nan 8.300 nan 0.000 0.562 483 L N 1.588 123.022 121.223 0.352 0.000 2.319 483 L HA 0.660 5.000 4.340 -0.001 0.000 0.280 483 L C 0.462 177.292 176.870 -0.066 0.000 1.099 483 L CA -0.474 54.506 54.840 0.234 0.000 0.828 483 L CB 0.438 42.674 42.059 0.295 0.000 1.150 483 L HN 0.090 nan 8.230 nan 0.000 0.442 484 A N 4.316 126.913 122.820 -0.371 0.000 2.462 484 A HA 0.119 4.439 4.320 -0.001 0.000 0.243 484 A C 1.211 178.589 177.584 -0.343 0.000 1.076 484 A CA 0.092 51.598 52.037 -0.885 0.000 0.773 484 A CB -0.138 18.436 19.000 -0.709 0.000 1.010 484 A HN 0.963 nan 8.150 nan 0.000 0.493 485 N N 1.062 119.549 118.700 -0.356 0.000 2.094 485 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 485 N C 1.631 177.141 175.510 0.000 0.000 1.023 485 N CA 1.777 54.812 53.050 -0.025 0.000 0.857 485 N CB 0.025 38.504 38.487 -0.014 0.000 1.013 485 N HN 0.866 nan 8.380 nan 0.000 0.426 486 E N 0.925 121.089 120.200 -0.059 0.000 2.153 486 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 486 E C 2.083 178.691 176.600 0.013 0.000 0.988 486 E CA 0.893 57.282 56.400 -0.018 0.000 0.811 486 E CB -0.603 29.093 29.700 -0.007 0.000 0.746 486 E HN 0.222 nan 8.360 nan 0.000 0.466 487 V N 1.615 121.560 119.914 0.051 0.000 2.307 487 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 487 V C 2.683 178.877 176.094 0.166 0.000 1.045 487 V CA 1.566 63.972 62.300 0.177 0.000 1.024 487 V CB -0.720 31.191 31.823 0.147 0.000 0.651 487 V HN 0.187 nan 8.190 nan 0.000 0.449 488 L N 0.152 121.443 121.223 0.114 0.000 2.081 488 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 488 L C 2.252 179.149 176.870 0.046 0.000 1.080 488 L CA 1.838 56.732 54.840 0.090 0.000 0.754 488 L CB -0.443 41.683 42.059 0.112 0.000 0.893 488 L HN 0.274 nan 8.230 nan 0.000 0.433 489 Q N 0.501 120.314 119.800 0.023 0.000 2.466 489 Q HA -0.041 4.299 4.340 -0.001 0.000 0.210 489 Q C 0.128 176.063 176.000 -0.109 0.000 0.961 489 Q CA 0.342 56.130 55.803 -0.026 0.000 0.953 489 Q CB -0.221 28.506 28.738 -0.020 0.000 1.011 489 Q HN 0.589 nan 8.270 nan 0.000 0.516 490 E N 0.673 120.791 120.200 -0.138 0.000 2.389 490 E HA -0.200 4.150 4.350 -0.001 0.000 0.243 490 E C -0.298 175.789 176.600 -0.855 0.000 1.154 490 E CA 0.256 56.402 56.400 -0.423 0.000 0.723 490 E CB -1.300 28.253 29.700 -0.245 0.000 1.261 490 E HN 0.169 nan 8.360 nan 0.000 0.390 491 N N 0.612 118.951 118.700 -0.601 0.000 2.518 491 N HA 0.153 4.893 4.740 -0.001 0.000 0.254 491 N C -0.982 174.368 175.510 -0.267 0.000 0.979 491 N CA -0.429 52.344 53.050 -0.462 0.000 0.930 491 N CB 0.514 38.883 38.487 -0.197 0.000 1.152 491 N HN 0.056 nan 8.380 nan 0.000 0.505 492 Y N 1.476 121.732 120.300 -0.073 0.000 2.681 492 Y HA 0.245 4.795 4.550 -0.001 0.000 0.267 492 Y C 1.777 177.592 175.900 -0.142 0.000 1.166 492 Y CA -0.502 57.549 58.100 -0.081 0.000 1.209 492 Y CB -0.298 38.128 38.460 -0.056 0.000 1.161 492 Y HN 0.398 nan 8.280 nan 0.000 0.534 493 T N -1.146 113.324 114.554 -0.139 0.000 2.833 493 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 493 T C 0.544 174.920 174.700 -0.540 0.000 1.054 493 T CA 1.586 63.443 62.100 -0.405 0.000 1.135 493 T CB -0.182 68.258 68.868 -0.714 0.000 0.869 493 T HN 0.373 nan 8.240 nan 0.000 0.466 494 H N 0.211 119.300 119.070 0.032 0.000 2.471 494 H HA 0.402 4.958 4.556 -0.001 0.000 0.234 494 H C 0.934 176.262 175.328 -0.000 0.000 1.388 494 H CA -0.514 55.538 56.048 0.007 0.000 1.198 494 H CB -0.189 29.576 29.762 0.005 0.000 1.714 494 H HN 0.210 nan 8.280 nan 0.000 0.536 495 L N 0.654 121.905 121.223 0.047 0.000 2.131 495 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 495 L C -0.552 176.288 176.870 -0.051 0.000 1.092 495 L CA 1.091 55.935 54.840 0.008 0.000 0.759 495 L CB -1.084 40.954 42.059 -0.036 0.000 0.903 495 L HN 0.193 nan 8.230 nan 0.000 0.435 496 P HA -0.184 nan 4.420 nan 0.000 0.218 496 P C 1.139 178.403 177.300 -0.059 0.000 1.148 496 P CA 1.187 64.070 63.100 -0.361 0.000 0.822 496 P CB 0.030 31.474 31.700 -0.425 0.000 0.784 497 K N -0.953 119.467 120.400 0.033 0.000 2.432 497 K HA 0.151 4.470 4.320 -0.001 0.000 0.196 497 K C 1.878 178.557 176.600 0.131 0.000 1.038 497 K CA 0.769 57.112 56.287 0.094 0.000 0.986 497 K CB -0.759 31.790 32.500 0.082 0.000 0.782 497 K HN 0.072 nan 8.250 nan 0.000 0.485 498 A N 2.041 124.923 122.820 0.103 0.000 1.902 498 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 498 A C 1.666 179.357 177.584 0.178 0.000 1.181 498 A CA 1.708 53.815 52.037 0.116 0.000 0.623 498 A CB -0.298 18.748 19.000 0.076 0.000 0.818 498 A HN 0.155 nan 8.150 nan 0.000 0.443 499 D N 0.162 120.661 120.400 0.165 0.000 2.144 499 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 499 D C 1.886 178.269 176.300 0.139 0.000 0.984 499 D CA 0.983 55.086 54.000 0.171 0.000 0.834 499 D CB -0.269 40.700 40.800 0.281 0.000 0.955 499 D HN 0.354 nan 8.370 nan 0.000 0.465 500 I N 0.345 121.013 120.570 0.164 0.000 2.226 500 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 500 I C 2.345 178.523 176.117 0.102 0.000 1.100 500 I CA 0.794 62.163 61.300 0.114 0.000 1.374 500 I CB -1.078 36.992 38.000 0.117 0.000 1.057 500 I HN -0.017 nan 8.210 nan 0.000 0.413 501 F N 1.865 121.821 119.950 0.010 0.000 2.186 501 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 501 F C 2.425 178.227 175.800 0.002 0.000 1.090 501 F CA 1.577 59.571 58.000 -0.011 0.000 1.307 501 F CB 0.012 39.006 39.000 -0.010 0.000 1.019 501 F HN 0.002 nan 8.300 nan 0.000 0.489 502 A N 0.094 123.037 122.820 0.205 0.000 1.930 502 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 502 A C 1.966 179.555 177.584 0.007 0.000 1.176 502 A CA 1.106 53.249 52.037 0.177 0.000 0.632 502 A CB -1.031 18.075 19.000 0.176 0.000 0.819 502 A HN 0.452 nan 8.150 nan 0.000 0.445 503 L N 0.144 121.334 121.223 -0.056 0.000 2.042 503 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 503 L C 2.598 179.380 176.870 -0.146 0.000 1.076 503 L CA 2.218 56.983 54.840 -0.124 0.000 0.749 503 L CB -0.901 41.091 42.059 -0.110 0.000 0.893 503 L HN 0.347 nan 8.230 nan 0.000 0.432 504 A N -0.629 122.091 122.820 -0.167 0.000 1.877 504 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 504 A C 2.284 179.725 177.584 -0.237 0.000 1.186 504 A CA 1.914 53.812 52.037 -0.232 0.000 0.620 504 A CB -0.898 17.928 19.000 -0.290 0.000 0.822 504 A HN 0.484 nan 8.150 nan 0.000 0.443 505 L N -0.613 120.468 121.223 -0.237 0.000 2.131 505 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 505 L C 2.753 179.665 176.870 0.071 0.000 1.092 505 L CA 1.668 56.411 54.840 -0.161 0.000 0.759 505 L CB -0.872 41.055 42.059 -0.220 0.000 0.903 505 L HN 0.385 nan 8.230 nan 0.000 0.435 506 T N -0.411 114.193 114.554 0.085 0.000 2.674 506 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 506 T C 2.022 176.630 174.700 -0.155 0.000 1.039 506 T CA 1.405 63.475 62.100 -0.049 0.000 1.150 506 T CB -0.249 68.474 68.868 -0.241 0.000 0.864 506 T HN 0.064 nan 8.240 nan 0.000 0.427 507 V N 1.416 121.216 119.914 -0.190 0.000 2.380 507 V HA -0.172 3.948 4.120 -0.001 0.000 0.251 507 V C 2.651 178.640 176.094 -0.175 0.000 1.063 507 V CA 1.409 63.587 62.300 -0.204 0.000 1.055 507 V CB -0.809 30.913 31.823 -0.168 0.000 0.657 507 V HN 0.322 nan 8.190 nan 0.000 0.455 508 V N -1.127 118.687 119.914 -0.167 0.000 2.358 508 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 508 V C 2.555 178.574 176.094 -0.125 0.000 1.047 508 V CA 2.117 64.323 62.300 -0.158 0.000 1.035 508 V CB -0.779 30.929 31.823 -0.190 0.000 0.658 508 V HN 0.647 nan 8.190 nan 0.000 0.452 509 C N 0.516 119.761 119.300 -0.093 0.000 2.398 509 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 509 C C 3.121 178.062 174.990 -0.082 0.000 1.222 509 C CA 1.077 60.061 59.018 -0.057 0.000 1.746 509 C CB -1.454 26.299 27.740 0.021 0.000 2.039 509 C HN 0.638 nan 8.230 nan 0.000 0.470 510 A N 0.245 122.956 122.820 -0.183 0.000 1.972 510 A HA 0.073 4.392 4.320 -0.001 0.000 0.219 510 A C 2.274 179.806 177.584 -0.087 0.000 1.169 510 A CA 1.967 53.805 52.037 -0.331 0.000 0.635 510 A CB -0.734 17.801 19.000 -0.775 0.000 0.810 510 A HN 0.647 nan 8.150 nan 0.000 0.446 511 A N -2.101 120.683 122.820 -0.060 0.000 2.168 511 A HA 0.365 4.685 4.320 -0.001 0.000 0.215 511 A C 1.790 179.316 177.584 -0.096 0.000 1.152 511 A CA 1.572 53.620 52.037 0.019 0.000 0.716 511 A CB -0.652 18.338 19.000 -0.016 0.000 0.794 511 A HN 1.799 nan 8.150 nan 0.000 0.465 512 G N -2.781 105.893 108.800 -0.210 0.000 2.227 512 G HA2 0.231 4.191 3.960 -0.001 0.000 0.168 512 G HA3 0.231 4.191 3.960 -0.001 0.000 0.168 512 G C 0.436 175.107 174.900 -0.382 0.000 1.006 512 G CA 0.083 44.793 45.100 -0.650 0.000 0.684 512 G HN 1.430 nan 8.290 nan 0.000 0.489 513 A N 0.508 123.221 122.820 -0.178 0.000 2.536 513 A HA 0.478 4.798 4.320 -0.001 0.000 0.234 513 A C 0.773 178.361 177.584 0.007 0.000 1.076 513 A CA 0.376 52.353 52.037 -0.099 0.000 0.769 513 A CB 0.232 19.168 19.000 -0.107 0.000 1.020 513 A HN 0.321 nan 8.150 nan 0.000 0.508 514 E N 0.865 121.083 120.200 0.030 0.000 2.437 514 E HA 0.132 4.481 4.350 -0.001 0.000 0.263 514 E C -2.059 174.513 176.600 -0.046 0.000 1.030 514 E CA -1.232 55.201 56.400 0.054 0.000 0.934 514 E CB -0.439 29.283 29.700 0.037 0.000 0.943 514 E HN 0.351 nan 8.360 nan 0.000 0.444 515 P HA -0.097 nan 4.420 nan 0.000 0.259 515 P C -0.214 177.023 177.300 -0.104 0.000 1.163 515 P CA 0.502 63.534 63.100 -0.113 0.000 0.760 515 P CB 0.275 31.901 31.700 -0.123 0.000 0.762 516 L N 5.890 127.022 121.223 -0.151 0.000 2.461 516 L HA 0.207 4.547 4.340 -0.001 0.000 0.272 516 L C -1.431 175.369 176.870 -0.118 0.000 1.197 516 L CA -1.685 53.034 54.840 -0.201 0.000 0.836 516 L CB -0.199 41.608 42.059 -0.420 0.000 1.105 516 L HN 0.306 nan 8.230 nan 0.000 0.477 517 P HA 0.211 nan 4.420 nan 0.000 0.277 517 P C -0.598 176.794 177.300 0.153 0.000 1.240 517 P CA -0.487 62.637 63.100 0.040 0.000 0.798 517 P CB 0.970 32.715 31.700 0.075 0.000 0.979 518 R N 0.984 121.554 120.500 0.117 0.000 2.254 518 R HA 0.159 4.499 4.340 -0.001 0.000 0.193 518 R C 0.434 176.652 176.300 -0.136 0.000 0.929 518 R CA 0.244 56.401 56.100 0.094 0.000 1.038 518 R CB -0.230 30.074 30.300 0.007 0.000 1.009 518 R HN 0.604 nan 8.270 nan 0.000 0.512 519 N N -0.926 117.698 118.700 -0.127 0.000 3.526 519 N HA 0.470 5.209 4.740 -0.001 0.000 0.328 519 N C -0.246 175.263 175.510 -0.003 0.000 1.601 519 N CA -0.235 52.620 53.050 -0.325 0.000 0.834 519 N CB 0.278 38.576 38.487 -0.315 0.000 1.983 519 N HN 0.039 nan 8.380 nan 0.000 0.579 520 G N -2.018 106.795 108.800 0.021 0.000 2.782 520 G HA2 0.048 4.008 3.960 -0.001 0.000 0.228 520 G HA3 0.048 4.008 3.960 -0.001 0.000 0.228 520 G C 0.476 175.531 174.900 0.259 0.000 1.372 520 G CA 1.073 46.249 45.100 0.126 0.000 0.862 520 G HN 1.237 nan 8.290 nan 0.000 0.547 521 D N -1.510 119.005 120.400 0.191 0.000 2.144 521 D HA 0.202 4.841 4.640 -0.001 0.000 0.199 521 D C 2.891 179.299 176.300 0.179 0.000 0.984 521 D CA 3.750 57.865 54.000 0.191 0.000 0.834 521 D CB -0.843 40.015 40.800 0.097 0.000 0.955 521 D HN 1.679 nan 8.370 nan 0.000 0.465 522 Q N -1.278 118.601 119.800 0.132 0.000 2.119 522 Q HA 0.048 4.388 4.340 -0.001 0.000 0.201 522 Q C 2.014 178.066 176.000 0.087 0.000 0.972 522 Q CA 1.486 57.338 55.803 0.080 0.000 0.847 522 Q CB -1.402 27.359 28.738 0.038 0.000 0.903 522 Q HN 0.895 nan 8.270 nan 0.000 0.433 523 W N 0.510 121.776 121.300 -0.056 0.000 2.315 523 W HA -0.254 4.405 4.660 -0.001 0.000 0.323 523 W C 2.395 178.832 176.519 -0.137 0.000 1.233 523 W CA 2.092 59.361 57.345 -0.127 0.000 1.267 523 W CB -0.086 29.257 29.460 -0.195 0.000 1.160 523 W HN 0.588 nan 8.180 nan 0.000 0.474 524 H N -0.456 118.860 119.070 0.408 0.000 2.352 524 H HA -0.189 4.366 4.556 -0.001 0.000 0.299 524 H C 1.884 177.224 175.328 0.020 0.000 1.097 524 H CA 2.076 58.264 56.048 0.234 0.000 1.311 524 H CB -0.751 29.149 29.762 0.230 0.000 1.377 524 H HN 0.293 nan 8.280 nan 0.000 0.504 525 E N 1.072 121.341 120.200 0.115 0.000 2.110 525 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 525 E C 2.317 178.883 176.600 -0.057 0.000 0.988 525 E CA 0.810 57.224 56.400 0.023 0.000 0.804 525 E CB -0.294 29.415 29.700 0.015 0.000 0.745 525 E HN 0.431 nan 8.360 nan 0.000 0.458 526 I N -0.146 120.348 120.570 -0.127 0.000 2.286 526 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 526 I C 2.236 178.267 176.117 -0.143 0.000 1.115 526 I CA 0.917 62.108 61.300 -0.182 0.000 1.392 526 I CB -0.173 37.656 38.000 -0.286 0.000 1.065 526 I HN 0.010 nan 8.210 nan 0.000 0.418 527 R N 0.527 120.905 120.500 -0.203 0.000 2.235 527 R HA -0.094 4.245 4.340 -0.001 0.000 0.213 527 R C 1.970 178.233 176.300 -0.062 0.000 1.059 527 R CA 0.622 56.626 56.100 -0.159 0.000 0.997 527 R CB -0.269 29.806 30.300 -0.375 0.000 0.884 527 R HN 0.187 nan 8.270 nan 0.000 0.462 528 Q N -0.829 118.943 119.800 -0.048 0.000 2.500 528 Q HA 0.117 4.457 4.340 -0.001 0.000 0.213 528 Q C 0.770 176.707 176.000 -0.106 0.000 0.974 528 Q CA 1.047 56.815 55.803 -0.058 0.000 0.918 528 Q CB 0.192 28.908 28.738 -0.036 0.000 0.980 528 Q HN 0.452 nan 8.270 nan 0.000 0.505 529 G N 0.083 108.826 108.800 -0.094 0.000 2.144 529 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 529 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 529 G C -0.275 174.553 174.900 -0.121 0.000 0.988 529 G CA -0.224 44.802 45.100 -0.123 0.000 0.659 529 G HN 0.288 nan 8.290 nan 0.000 0.522 530 R N 0.190 120.622 120.500 -0.112 0.000 2.229 530 R HA 0.590 4.930 4.340 -0.001 0.000 0.328 530 R C 0.731 176.949 176.300 -0.136 0.000 1.009 530 R CA -0.713 55.322 56.100 -0.109 0.000 0.864 530 R CB 1.135 31.385 30.300 -0.084 0.000 1.085 530 R HN 0.250 nan 8.270 nan 0.000 0.453 531 L N 4.862 125.999 121.223 -0.143 0.000 2.525 531 L HA 0.109 4.449 4.340 -0.001 0.000 0.278 531 L C -1.628 175.156 176.870 -0.142 0.000 1.218 531 L CA -1.491 53.250 54.840 -0.166 0.000 0.878 531 L CB -0.089 41.871 42.059 -0.165 0.000 1.127 531 L HN 0.293 nan 8.230 nan 0.000 0.492 532 P HA 0.050 nan 4.420 nan 0.000 0.270 532 P C -0.397 176.838 177.300 -0.109 0.000 1.223 532 P CA -0.453 62.569 63.100 -0.130 0.000 0.785 532 P CB 0.391 32.002 31.700 -0.149 0.000 0.923 533 R N 1.791 122.240 120.500 -0.084 0.000 2.537 533 R HA 0.088 4.428 4.340 -0.001 0.000 0.281 533 R C -0.441 175.806 176.300 -0.088 0.000 0.988 533 R CA 0.414 56.471 56.100 -0.073 0.000 1.077 533 R CB -0.373 29.895 30.300 -0.053 0.000 0.932 533 R HN 0.435 nan 8.270 nan 0.000 0.409 534 I N 7.583 128.103 120.570 -0.083 0.000 2.382 534 I HA 0.241 4.410 4.170 -0.001 0.000 0.286 534 I C -1.533 174.538 176.117 -0.077 0.000 1.002 534 I CA -2.199 59.044 61.300 -0.095 0.000 1.135 534 I CB 2.272 40.222 38.000 -0.083 0.000 1.288 534 I HN 0.578 nan 8.210 nan 0.000 0.448 535 P HA 0.049 nan 4.420 nan 0.000 0.235 535 P C -1.082 176.235 177.300 0.027 0.000 1.725 535 P CA 0.061 63.121 63.100 -0.066 0.000 0.894 535 P CB -0.146 31.464 31.700 -0.149 0.000 1.704 536 Q N -1.825 117.995 119.800 0.034 0.000 2.594 536 Q HA 0.345 4.685 4.340 -0.001 0.000 0.278 536 Q C -1.812 174.223 176.000 0.059 0.000 0.961 536 Q CA -1.016 54.835 55.803 0.080 0.000 0.844 536 Q CB 0.820 29.645 28.738 0.146 0.000 1.475 536 Q HN -0.229 nan 8.270 nan 0.000 0.389 537 V N 3.060 123.010 119.914 0.060 0.000 2.427 537 V HA 0.293 4.413 4.120 -0.001 0.000 0.268 537 V C -0.014 176.123 176.094 0.073 0.000 1.046 537 V CA -0.085 62.245 62.300 0.052 0.000 0.970 537 V CB 0.046 31.894 31.823 0.042 0.000 1.001 537 V HN 0.590 nan 8.190 nan 0.000 0.476 538 L N 4.109 125.383 121.223 0.084 0.000 2.330 538 L HA 0.551 4.891 4.340 -0.001 0.000 0.271 538 L C 0.760 177.701 176.870 0.119 0.000 1.013 538 L CA -0.601 54.324 54.840 0.142 0.000 0.816 538 L CB 2.117 44.311 42.059 0.226 0.000 1.287 538 L HN 0.747 nan 8.230 nan 0.000 0.435 539 S N 0.350 116.130 115.700 0.133 0.000 2.558 539 S HA -0.034 4.435 4.470 -0.001 0.000 0.287 539 S C 0.700 175.366 174.600 0.110 0.000 1.321 539 S CA -0.220 58.042 58.200 0.104 0.000 1.048 539 S CB 0.792 64.046 63.200 0.089 0.000 0.844 539 S HN 0.728 nan 8.310 nan 0.000 0.512 540 Q N 1.175 121.016 119.800 0.069 0.000 2.135 540 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 540 Q C 1.875 177.912 176.000 0.062 0.000 0.981 540 Q CA 1.981 57.813 55.803 0.049 0.000 0.856 540 Q CB -0.236 28.523 28.738 0.035 0.000 0.902 540 Q HN 0.833 nan 8.270 nan 0.000 0.425 541 E N 0.289 120.542 120.200 0.089 0.000 2.058 541 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 541 E C 1.467 178.148 176.600 0.135 0.000 0.997 541 E CA 1.031 57.497 56.400 0.109 0.000 0.801 541 E CB -0.388 29.385 29.700 0.122 0.000 0.746 541 E HN 0.255 nan 8.360 nan 0.000 0.450 542 F N 1.423 121.357 119.950 -0.028 0.000 2.102 542 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 542 F C 2.200 177.959 175.800 -0.068 0.000 1.105 542 F CA 1.618 59.583 58.000 -0.058 0.000 1.239 542 F CB -0.844 38.130 39.000 -0.043 0.000 0.991 542 F HN -0.045 nan 8.300 nan 0.000 0.474 543 T N 0.252 114.734 114.554 -0.121 0.000 2.720 543 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 543 T C 2.132 176.720 174.700 -0.187 0.000 1.037 543 T CA 2.040 64.011 62.100 -0.215 0.000 1.144 543 T CB -0.740 68.079 68.868 -0.082 0.000 0.864 543 T HN 0.509 nan 8.240 nan 0.000 0.444 544 E N 1.038 121.181 120.200 -0.095 0.000 2.110 544 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 544 E C 2.025 178.573 176.600 -0.086 0.000 0.988 544 E CA 1.372 57.737 56.400 -0.060 0.000 0.804 544 E CB -0.909 28.791 29.700 -0.000 0.000 0.745 544 E HN 0.441 nan 8.360 nan 0.000 0.458 545 L N 0.061 121.204 121.223 -0.134 0.000 2.027 545 L HA 0.037 4.376 4.340 -0.001 0.000 0.206 545 L C 2.522 179.252 176.870 -0.234 0.000 1.074 545 L CA 1.615 56.339 54.840 -0.193 0.000 0.745 545 L CB -0.359 41.519 42.059 -0.301 0.000 0.898 545 L HN 0.379 nan 8.230 nan 0.000 0.433 546 L N -0.280 120.726 121.223 -0.361 0.000 2.081 546 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 546 L C 2.675 179.405 176.870 -0.234 0.000 1.080 546 L CA 1.845 56.475 54.840 -0.350 0.000 0.754 546 L CB -0.696 41.074 42.059 -0.482 0.000 0.893 546 L HN 0.379 nan 8.230 nan 0.000 0.433 547 K N -0.092 120.201 120.400 -0.178 0.000 2.076 547 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 547 K C 2.101 178.675 176.600 -0.044 0.000 1.051 547 K CA 0.839 57.056 56.287 -0.118 0.000 0.949 547 K CB 0.017 32.464 32.500 -0.089 0.000 0.726 547 K HN 0.045 nan 8.250 nan 0.000 0.443 548 V N 1.443 121.348 119.914 -0.015 0.000 2.469 548 V HA -0.248 3.871 4.120 -0.001 0.000 0.251 548 V C 2.065 178.191 176.094 0.053 0.000 1.064 548 V CA 1.686 64.017 62.300 0.052 0.000 1.066 548 V CB -0.235 31.610 31.823 0.038 0.000 0.667 548 V HN 0.411 nan 8.190 nan 0.000 0.461 549 M N -0.398 119.190 119.600 -0.020 0.000 2.319 549 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 549 M C 1.620 177.921 176.300 0.003 0.000 1.068 549 M CA 1.572 56.859 55.300 -0.022 0.000 1.118 549 M CB -0.110 32.430 32.600 -0.100 0.000 1.395 549 M HN 0.531 nan 8.290 nan 0.000 0.435 550 I N -3.176 117.362 120.570 -0.053 0.000 3.884 550 I HA 0.154 4.324 4.170 -0.001 0.000 0.330 550 I C 0.592 176.802 176.117 0.156 0.000 1.451 550 I CA -0.500 60.797 61.300 -0.003 0.000 1.165 550 I CB -0.479 37.309 38.000 -0.353 0.000 1.097 550 I HN 0.037 nan 8.210 nan 0.000 0.404 551 H N 3.765 122.877 119.070 0.070 0.000 3.001 551 H HA 0.093 4.649 4.556 -0.000 0.000 0.334 551 H C -1.573 173.794 175.328 0.065 0.000 1.034 551 H CA -0.651 55.425 56.048 0.047 0.000 1.420 551 H CB 1.395 31.169 29.762 0.020 0.000 1.405 551 H HN 0.099 nan 8.280 nan 0.000 0.593 552 P HA -0.149 nan 4.420 nan 0.000 0.217 552 P C 0.142 177.522 177.300 0.133 0.000 1.148 552 P CA 1.281 64.376 63.100 -0.009 0.000 0.828 552 P CB 0.158 31.801 31.700 -0.095 0.000 0.783 553 D N -0.748 119.879 120.400 0.379 0.000 2.365 553 D HA 0.057 4.696 4.640 -0.001 0.000 0.237 553 D C -1.464 174.907 176.300 0.118 0.000 1.190 553 D CA -2.454 51.674 54.000 0.213 0.000 0.867 553 D CB 0.753 41.648 40.800 0.158 0.000 1.050 553 D HN 0.028 nan 8.370 nan 0.000 0.491 554 P HA -0.138 nan 4.420 nan 0.000 0.219 554 P C 0.685 177.937 177.300 -0.081 0.000 1.146 554 P CA 0.988 64.109 63.100 0.035 0.000 0.808 554 P CB 0.328 32.083 31.700 0.093 0.000 0.779 555 E N -0.653 119.429 120.200 -0.198 0.000 2.347 555 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 555 E C 1.974 178.469 176.600 -0.175 0.000 1.008 555 E CA 0.341 56.576 56.400 -0.276 0.000 0.852 555 E CB -0.130 29.387 29.700 -0.305 0.000 0.783 555 E HN 0.214 nan 8.360 nan 0.000 0.505 556 R N 0.802 121.198 120.500 -0.174 0.000 2.246 556 R HA 0.116 4.456 4.340 -0.001 0.000 0.199 556 R C 0.637 176.865 176.300 -0.120 0.000 0.984 556 R CA 0.133 56.091 56.100 -0.236 0.000 1.015 556 R CB 0.146 30.080 30.300 -0.609 0.000 0.930 556 R HN 0.092 nan 8.270 nan 0.000 0.475 557 R N 1.838 122.314 120.500 -0.039 0.000 2.643 557 R HA 0.126 4.465 4.340 -0.001 0.000 0.270 557 R C -2.155 174.152 176.300 0.013 0.000 1.061 557 R CA -1.474 54.638 56.100 0.020 0.000 1.107 557 R CB -0.195 30.147 30.300 0.070 0.000 0.999 557 R HN -0.033 nan 8.270 nan 0.000 0.460 558 P HA -0.004 nan 4.420 nan 0.000 0.275 558 P C -0.412 176.922 177.300 0.056 0.000 1.228 558 P CA -0.307 62.823 63.100 0.049 0.000 0.786 558 P CB 0.967 32.714 31.700 0.079 0.000 0.927 559 S N 0.980 116.715 115.700 0.058 0.000 2.624 559 S HA 0.376 4.845 4.470 -0.001 0.000 0.263 559 S C 1.528 176.185 174.600 0.095 0.000 1.287 559 S CA -0.001 58.249 58.200 0.083 0.000 0.990 559 S CB 0.369 63.611 63.200 0.069 0.000 0.950 559 S HN 0.494 nan 8.310 nan 0.000 0.561 560 A N 1.168 124.065 122.820 0.127 0.000 1.972 560 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 560 A C 2.176 179.789 177.584 0.048 0.000 1.169 560 A CA 1.653 53.726 52.037 0.059 0.000 0.635 560 A CB -0.894 18.092 19.000 -0.022 0.000 0.810 560 A HN 0.910 nan 8.150 nan 0.000 0.446 561 M N -0.492 119.146 119.600 0.063 0.000 2.067 561 M HA -0.140 4.340 4.480 -0.001 0.000 0.260 561 M C 2.418 178.753 176.300 0.058 0.000 1.069 561 M CA 1.710 57.044 55.300 0.057 0.000 1.117 561 M CB -0.316 32.317 32.600 0.056 0.000 1.334 561 M HN 0.446 nan 8.290 nan 0.000 0.407 562 A N 0.571 123.427 122.820 0.060 0.000 1.873 562 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 562 A C 1.983 179.632 177.584 0.109 0.000 1.193 562 A CA 1.969 54.047 52.037 0.068 0.000 0.629 562 A CB -1.309 17.727 19.000 0.060 0.000 0.826 562 A HN 0.569 nan 8.150 nan 0.000 0.447 563 L N 0.313 121.597 121.223 0.101 0.000 1.976 563 L HA -0.238 4.102 4.340 -0.001 0.000 0.223 563 L C 2.668 179.595 176.870 0.095 0.000 1.081 563 L CA 2.856 57.752 54.840 0.094 0.000 0.784 563 L CB -0.836 41.247 42.059 0.040 0.000 0.896 563 L HN 0.565 nan 8.230 nan 0.000 0.438 564 V N -2.862 117.090 119.914 0.063 0.000 2.867 564 V HA -0.216 3.903 4.120 -0.001 0.000 0.260 564 V C 2.029 178.166 176.094 0.072 0.000 1.099 564 V CA 2.021 64.354 62.300 0.056 0.000 1.122 564 V CB -0.858 30.990 31.823 0.042 0.000 0.708 564 V HN 0.579 nan 8.190 nan 0.000 0.490 565 K N -0.866 119.584 120.400 0.082 0.000 2.358 565 K HA 0.205 4.524 4.320 -0.001 0.000 0.197 565 K C 0.723 177.371 176.600 0.080 0.000 1.025 565 K CA -0.300 56.026 56.287 0.066 0.000 1.104 565 K CB -0.015 32.510 32.500 0.041 0.000 0.855 565 K HN 0.567 nan 8.250 nan 0.000 0.531 566 H N 1.092 120.176 119.070 0.023 0.000 2.897 566 H HA -0.033 4.522 4.556 -0.001 0.000 0.347 566 H C 1.112 176.455 175.328 0.025 0.000 1.068 566 H CA 0.704 56.767 56.048 0.026 0.000 1.426 566 H CB 1.228 31.011 29.762 0.035 0.000 1.410 566 H HN 0.168 nan 8.280 nan 0.000 0.597 567 S N 2.975 118.721 115.700 0.077 0.000 2.382 567 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 567 S C 2.233 176.954 174.600 0.202 0.000 1.027 567 S CA 1.057 59.320 58.200 0.106 0.000 0.991 567 S CB -0.597 62.612 63.200 0.015 0.000 0.823 567 S HN 0.419 nan 8.310 nan 0.000 0.469 568 V N 2.097 122.256 119.914 0.408 0.000 2.453 568 V HA -0.121 3.999 4.120 -0.001 0.000 0.252 568 V C 2.244 178.388 176.094 0.083 0.000 1.068 568 V CA 1.702 64.125 62.300 0.204 0.000 1.070 568 V CB -0.806 31.101 31.823 0.140 0.000 0.664 568 V HN 0.541 nan 8.190 nan 0.000 0.461 569 L N -0.823 120.464 121.223 0.106 0.000 2.567 569 L HA 0.070 4.409 4.340 -0.001 0.000 0.225 569 L C 2.586 179.477 176.870 0.035 0.000 1.119 569 L CA 0.486 55.350 54.840 0.041 0.000 0.871 569 L CB -0.603 41.485 42.059 0.049 0.000 1.036 569 L HN 0.417 nan 8.230 nan 0.000 0.459 570 L N -0.146 121.108 121.223 0.051 0.000 2.043 570 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 570 L C 2.839 179.718 176.870 0.016 0.000 1.075 570 L CA 2.680 57.540 54.840 0.033 0.000 0.752 570 L CB -1.822 40.257 42.059 0.033 0.000 0.891 570 L HN 0.573 nan 8.230 nan 0.000 0.432 571 S N -1.028 114.675 115.700 0.004 0.000 2.500 571 S HA 0.158 4.628 4.470 -0.001 0.000 0.239 571 S C 1.981 176.573 174.600 -0.013 0.000 0.989 571 S CA 1.437 59.632 58.200 -0.008 0.000 0.951 571 S CB -0.615 62.573 63.200 -0.021 0.000 0.759 571 S HN 1.411 nan 8.310 nan 0.000 0.523 572 A N 0.780 123.593 122.820 -0.012 0.000 2.115 572 A HA 0.469 4.789 4.320 -0.001 0.000 0.211 572 A C 1.360 178.953 177.584 0.013 0.000 1.169 572 A CA 0.087 52.120 52.037 -0.006 0.000 0.787 572 A CB -0.114 18.875 19.000 -0.018 0.000 0.858 572 A HN 0.485 nan 8.150 nan 0.000 0.474 573 S N 0.000 115.710 115.700 0.017 0.000 2.498 573 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 573 S CA 0.000 58.215 58.200 0.026 0.000 1.107 573 S CB 0.000 63.218 63.200 0.030 0.000 0.593 573 S HN 0.000 nan 8.310 nan 0.000 0.517