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 3cqe_1_A DATA FIRST_RESID 293 DATA SEQUENCE SRYTTEFHEL EKIGSGEFGS VFKCVKRLDG CIYAIKRSKK PLAGSVDEQN DATA SEQUENCE ALREVYAHAV LGQHSHVVRY FSAWAEDDHM 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 LVKHSVLL 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 0.000 174.683 174.600 0.138 0.000 1.055 293 S CA 0.000 58.282 58.200 0.136 0.000 1.107 293 S CB 0.000 63.305 63.200 0.175 0.000 0.593 294 R N 2.289 122.888 120.500 0.165 0.000 2.075 294 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 294 R C 1.807 178.255 176.300 0.245 0.000 1.126 294 R CA 1.874 58.007 56.100 0.055 0.000 0.963 294 R CB -0.655 29.506 30.300 -0.231 0.000 0.858 294 R HN 0.793 nan 8.270 nan 0.000 0.435 295 Y N 1.326 121.855 120.300 0.383 0.000 2.128 295 Y HA -0.207 4.343 4.550 -0.001 0.000 0.284 295 Y C 2.076 178.156 175.900 0.300 0.000 1.154 295 Y CA 2.360 60.743 58.100 0.471 0.000 1.149 295 Y CB -0.543 38.118 38.460 0.334 0.000 0.976 295 Y HN 0.038 nan 8.280 nan 0.000 0.505 296 T N -1.392 113.214 114.554 0.087 0.000 2.812 296 T HA -0.147 4.203 4.350 -0.001 0.000 0.264 296 T C 1.892 176.560 174.700 -0.054 0.000 1.042 296 T CA 1.822 63.878 62.100 -0.074 0.000 1.140 296 T CB -0.590 68.286 68.868 0.014 0.000 0.870 296 T HN 0.380 nan 8.240 nan 0.000 0.445 297 T N 0.788 115.334 114.554 -0.013 0.000 2.904 297 T HA -0.001 4.349 4.350 -0.001 0.000 0.267 297 T C 2.153 176.775 174.700 -0.131 0.000 1.059 297 T CA 1.758 63.823 62.100 -0.058 0.000 1.137 297 T CB -0.139 68.701 68.868 -0.047 0.000 0.879 297 T HN 0.588 nan 8.240 nan 0.000 0.467 298 E N -0.676 119.420 120.200 -0.172 0.000 2.415 298 E HA 0.364 4.713 4.350 -0.001 0.000 0.197 298 E C 0.276 176.441 176.600 -0.725 0.000 1.007 298 E CA 0.070 56.181 56.400 -0.482 0.000 0.890 298 E CB 0.061 29.351 29.700 -0.684 0.000 0.891 298 E HN 0.592 nan 8.360 nan 0.000 0.496 299 F N -0.995 118.855 119.950 -0.168 0.000 2.593 299 F HA 0.576 5.103 4.527 -0.001 0.000 0.320 299 F C -0.243 175.455 175.800 -0.170 0.000 1.060 299 F CA -1.456 56.448 58.000 -0.159 0.000 0.940 299 F CB 2.193 41.076 39.000 -0.196 0.000 1.268 299 F HN 0.118 nan 8.300 nan 0.000 0.475 300 H N 0.754 119.828 119.070 0.007 0.000 2.504 300 H HA 0.297 4.853 4.556 -0.001 0.000 0.322 300 H C -0.816 174.474 175.328 -0.063 0.000 1.055 300 H CA -0.526 55.484 56.048 -0.063 0.000 1.231 300 H CB 1.161 30.893 29.762 -0.049 0.000 1.417 300 H HN 0.653 nan 8.280 nan 0.000 0.472 301 E N 5.109 124.976 120.200 -0.554 0.000 2.229 301 E HA 0.112 4.461 4.350 -0.001 0.000 0.283 301 E C 0.027 176.395 176.600 -0.387 0.000 1.030 301 E CA -0.209 55.955 56.400 -0.393 0.000 0.836 301 E CB 0.801 30.237 29.700 -0.440 0.000 1.068 301 E HN 0.807 nan 8.360 nan 0.000 0.401 302 L N 3.392 124.537 121.223 -0.131 0.000 2.286 302 L HA 0.297 4.636 4.340 -0.001 0.000 0.203 302 L C 0.719 177.595 176.870 0.010 0.000 1.068 302 L CA 0.371 55.179 54.840 -0.053 0.000 0.811 302 L CB 0.391 42.445 42.059 -0.008 0.000 0.989 302 L HN 0.630 nan 8.230 nan 0.000 0.467 303 E N -0.293 119.963 120.200 0.093 0.000 2.401 303 E HA 0.100 4.450 4.350 -0.001 0.000 0.283 303 E C -1.450 175.308 176.600 0.263 0.000 1.053 303 E CA -0.594 55.890 56.400 0.139 0.000 0.842 303 E CB 1.567 31.314 29.700 0.079 0.000 1.222 303 E HN -0.174 nan 8.360 nan 0.000 0.429 304 K N 4.473 125.006 120.400 0.222 0.000 2.258 304 K HA 0.315 4.635 4.320 -0.001 0.000 0.284 304 K C 0.878 177.450 176.600 -0.046 0.000 1.051 304 K CA -0.153 56.130 56.287 -0.008 0.000 0.923 304 K CB 0.495 32.964 32.500 -0.052 0.000 1.046 304 K HN 0.542 nan 8.250 nan 0.000 0.474 305 I N 0.052 120.561 120.570 -0.101 0.000 4.227 305 I HA 0.397 4.566 4.170 -0.001 0.000 0.334 305 I C 0.380 176.478 176.117 -0.033 0.000 1.341 305 I CA -0.534 60.761 61.300 -0.008 0.000 1.123 305 I CB 1.139 39.186 38.000 0.077 0.000 1.097 305 I HN 0.492 nan 8.210 nan 0.000 0.399 306 G N 0.614 109.333 108.800 -0.136 0.000 2.753 306 G HA2 0.586 4.546 3.960 -0.001 0.000 0.297 306 G HA3 0.586 4.546 3.960 -0.001 0.000 0.297 306 G C -1.345 173.457 174.900 -0.165 0.000 1.430 306 G CA -0.357 44.683 45.100 -0.100 0.000 1.040 306 G HN 0.057 nan 8.290 nan 0.000 0.530 307 S N 0.390 116.036 115.700 -0.089 0.000 2.789 307 S HA 0.720 5.190 4.470 -0.001 0.000 0.286 307 S C 0.491 175.069 174.600 -0.038 0.000 1.153 307 S CA -0.364 57.787 58.200 -0.082 0.000 1.084 307 S CB 1.479 64.644 63.200 -0.058 0.000 1.036 307 S HN 1.086 nan 8.310 nan 0.000 0.484 308 G N 1.416 110.195 108.800 -0.035 0.000 2.568 308 G HA2 0.595 4.554 3.960 -0.001 0.000 0.293 308 G HA3 0.595 4.554 3.960 -0.001 0.000 0.293 308 G C 0.770 175.667 174.900 -0.005 0.000 1.347 308 G CA -0.074 45.020 45.100 -0.010 0.000 1.039 308 G HN 0.641 nan 8.290 nan 0.000 0.523 309 E N -1.645 118.556 120.200 0.002 0.000 2.017 309 E HA 0.028 4.377 4.350 -0.001 0.000 0.193 309 E C 2.544 179.143 176.600 -0.003 0.000 0.997 309 E CA 2.590 58.991 56.400 0.001 0.000 0.804 309 E CB -1.180 28.522 29.700 0.004 0.000 0.757 309 E HN 1.024 nan 8.360 nan 0.000 0.448 310 F N 0.939 120.884 119.950 -0.008 0.000 2.123 310 F HA 0.490 5.016 4.527 -0.001 0.000 0.289 310 F C 1.996 177.791 175.800 -0.008 0.000 1.099 310 F CA 1.063 59.055 58.000 -0.013 0.000 1.234 310 F CB -0.828 38.156 39.000 -0.026 0.000 1.034 310 F HN 0.583 nan 8.300 nan 0.000 0.479 311 G N -1.189 107.599 108.800 -0.019 0.000 2.795 311 G HA2 0.512 4.471 3.960 -0.001 0.000 0.267 311 G HA3 0.512 4.471 3.960 -0.001 0.000 0.267 311 G C -0.892 173.971 174.900 -0.061 0.000 1.362 311 G CA 0.154 45.235 45.100 -0.032 0.000 1.048 311 G HN 0.591 nan 8.290 nan 0.000 0.547 312 S N -2.252 113.381 115.700 -0.112 0.000 2.570 312 S HA 0.597 5.066 4.470 -0.001 0.000 0.270 312 S C -1.197 173.194 174.600 -0.349 0.000 1.149 312 S CA -0.414 57.635 58.200 -0.252 0.000 0.837 312 S CB 2.067 65.084 63.200 -0.306 0.000 1.124 312 S HN 0.582 nan 8.310 nan 0.000 0.465 313 V N 2.458 122.069 119.914 -0.505 0.000 2.588 313 V HA 0.627 4.747 4.120 -0.001 0.000 0.304 313 V C -1.408 174.350 176.094 -0.561 0.000 1.042 313 V CA -0.528 61.552 62.300 -0.366 0.000 0.877 313 V CB 1.072 32.802 31.823 -0.156 0.000 0.996 313 V HN 0.800 nan 8.190 nan 0.000 0.425 314 F N 2.314 122.262 119.950 -0.002 0.000 2.508 314 F HA 0.542 5.069 4.527 -0.001 0.000 0.325 314 F C 0.280 176.084 175.800 0.008 0.000 1.090 314 F CA -0.795 57.216 58.000 0.019 0.000 0.945 314 F CB 1.962 41.001 39.000 0.064 0.000 1.156 314 F HN 0.318 nan 8.300 nan 0.000 0.463 315 K N 2.811 123.305 120.400 0.156 0.000 2.297 315 K HA 0.589 4.908 4.320 -0.001 0.000 0.286 315 K C -1.496 175.113 176.600 0.015 0.000 1.053 315 K CA -0.068 56.196 56.287 -0.039 0.000 0.940 315 K CB 0.408 32.801 32.500 -0.179 0.000 1.019 315 K HN 0.759 nan 8.250 nan 0.000 0.475 316 C N 2.837 122.144 119.300 0.012 0.000 3.090 316 C HA 0.496 4.956 4.460 -0.001 0.000 0.305 316 C C -0.901 174.183 174.990 0.156 0.000 1.292 316 C CA -0.971 58.098 59.018 0.086 0.000 1.482 316 C CB 1.773 29.587 27.740 0.124 0.000 1.897 316 C HN 0.562 nan 8.230 nan 0.000 0.469 317 V N 2.093 122.132 119.914 0.208 0.000 2.417 317 V HA 0.376 4.495 4.120 -0.001 0.000 0.291 317 V C 0.090 176.345 176.094 0.267 0.000 1.024 317 V CA -0.597 61.821 62.300 0.197 0.000 0.861 317 V CB 1.445 33.331 31.823 0.106 0.000 0.985 317 V HN 0.790 nan 8.190 nan 0.000 0.436 318 K N 4.045 124.618 120.400 0.288 0.000 2.379 318 K HA 0.226 4.546 4.320 -0.001 0.000 0.284 318 K C 1.217 177.732 176.600 -0.141 0.000 1.044 318 K CA -0.211 56.022 56.287 -0.091 0.000 0.974 318 K CB 0.531 32.976 32.500 -0.091 0.000 0.962 318 K HN 0.564 nan 8.250 nan 0.000 0.474 319 R N 2.491 122.843 120.500 -0.247 0.000 2.083 319 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 319 R C 1.985 178.197 176.300 -0.146 0.000 1.137 319 R CA 1.165 57.169 56.100 -0.160 0.000 0.951 319 R CB -0.334 29.865 30.300 -0.170 0.000 0.851 319 R HN 0.538 nan 8.270 nan 0.000 0.434 320 L N 1.720 122.829 121.223 -0.190 0.000 2.083 320 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 320 L C 1.270 178.084 176.870 -0.092 0.000 1.083 320 L CA 2.052 56.807 54.840 -0.142 0.000 0.752 320 L CB -0.352 41.607 42.059 -0.167 0.000 0.899 320 L HN 0.269 nan 8.230 nan 0.000 0.433 321 D N -2.694 117.661 120.400 -0.074 0.000 2.433 321 D HA 0.197 4.837 4.640 -0.001 0.000 0.211 321 D C 1.474 177.764 176.300 -0.016 0.000 1.114 321 D CA 0.548 54.531 54.000 -0.028 0.000 0.837 321 D CB -0.117 40.686 40.800 0.006 0.000 0.984 321 D HN 0.287 nan 8.370 nan 0.000 0.505 322 G N -0.053 108.732 108.800 -0.024 0.000 2.168 322 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.263 322 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.263 322 G C 0.315 175.198 174.900 -0.029 0.000 0.977 322 G CA 0.350 45.433 45.100 -0.028 0.000 0.659 322 G HN 0.721 nan 8.290 nan 0.000 0.533 323 C N 0.276 119.568 119.300 -0.013 0.000 2.397 323 C HA 0.831 5.291 4.460 -0.001 0.000 0.343 323 C C 0.733 175.603 174.990 -0.200 0.000 1.188 323 C CA -1.268 57.679 59.018 -0.118 0.000 1.992 323 C CB 0.452 28.111 27.740 -0.135 0.000 2.358 323 C HN 0.388 nan 8.230 nan 0.000 0.518 324 I N 4.115 124.467 120.570 -0.364 0.000 2.437 324 I HA 0.475 4.644 4.170 -0.001 0.000 0.298 324 I C -0.844 174.958 176.117 -0.526 0.000 0.984 324 I CA -0.230 60.889 61.300 -0.302 0.000 1.214 324 I CB 0.991 38.838 38.000 -0.255 0.000 1.365 324 I HN 0.638 nan 8.210 nan 0.000 0.469 325 Y N 2.803 123.083 120.300 -0.033 0.000 2.588 325 Y HA 0.646 5.195 4.550 -0.001 0.000 0.343 325 Y C -0.050 175.872 175.900 0.036 0.000 1.065 325 Y CA -1.062 57.051 58.100 0.022 0.000 1.038 325 Y CB 1.910 40.362 38.460 -0.013 0.000 1.297 325 Y HN 0.530 nan 8.280 nan 0.000 0.467 326 A N 2.754 125.741 122.820 0.278 0.000 2.260 326 A HA 0.753 5.073 4.320 -0.001 0.000 0.314 326 A C -0.973 176.677 177.584 0.109 0.000 1.257 326 A CA -0.446 51.701 52.037 0.183 0.000 0.871 326 A CB -0.197 18.894 19.000 0.151 0.000 1.166 326 A HN 0.645 nan 8.150 nan 0.000 0.522 327 I N 2.564 123.180 120.570 0.075 0.000 2.382 327 I HA 0.271 4.441 4.170 -0.001 0.000 0.285 327 I C 0.064 176.166 176.117 -0.025 0.000 1.007 327 I CA -0.525 60.772 61.300 -0.006 0.000 1.142 327 I CB 1.788 39.768 38.000 -0.034 0.000 1.289 327 I HN 0.686 nan 8.210 nan 0.000 0.453 328 K N 6.860 127.209 120.400 -0.086 0.000 2.258 328 K HA 0.376 4.696 4.320 -0.001 0.000 0.284 328 K C -0.347 176.149 176.600 -0.174 0.000 1.051 328 K CA -0.503 55.722 56.287 -0.104 0.000 0.923 328 K CB 1.004 33.463 32.500 -0.069 0.000 1.046 328 K HN 0.529 nan 8.250 nan 0.000 0.474 329 R N 2.710 123.118 120.500 -0.154 0.000 2.393 329 R HA 0.290 4.630 4.340 -0.001 0.000 0.315 329 R C -1.384 174.860 176.300 -0.093 0.000 0.952 329 R CA -0.347 55.626 56.100 -0.213 0.000 0.842 329 R CB 1.131 31.251 30.300 -0.300 0.000 1.163 329 R HN 0.842 nan 8.270 nan 0.000 0.450 330 S N 1.498 117.170 115.700 -0.046 0.000 2.618 330 S HA 0.612 5.082 4.470 -0.001 0.000 0.277 330 S C -0.733 173.906 174.600 0.065 0.000 1.138 330 S CA -0.992 57.219 58.200 0.019 0.000 0.844 330 S CB 1.372 64.550 63.200 -0.038 0.000 1.127 330 S HN 0.692 nan 8.310 nan 0.000 0.474 331 K N 0.893 121.304 120.400 0.019 0.000 2.448 331 K HA 0.280 4.599 4.320 -0.001 0.000 0.278 331 K C 0.038 176.566 176.600 -0.119 0.000 1.009 331 K CA 0.020 56.247 56.287 -0.101 0.000 0.995 331 K CB -0.371 32.075 32.500 -0.090 0.000 0.917 331 K HN 0.780 nan 8.250 nan 0.000 0.481 332 K N 4.264 124.562 120.400 -0.170 0.000 2.315 332 K HA 0.134 4.454 4.320 -0.001 0.000 0.291 332 K C -1.975 174.566 176.600 -0.098 0.000 1.074 332 K CA -1.460 54.756 56.287 -0.119 0.000 0.936 332 K CB 0.385 32.818 32.500 -0.111 0.000 1.049 332 K HN 0.601 nan 8.250 nan 0.000 0.471 333 P HA 0.016 nan 4.420 nan 0.000 0.272 333 P C -0.346 176.920 177.300 -0.057 0.000 1.230 333 P CA -0.410 62.649 63.100 -0.068 0.000 0.788 333 P CB 0.421 32.080 31.700 -0.067 0.000 0.949 334 L N 1.284 122.479 121.223 -0.047 0.000 2.499 334 L HA 0.415 4.754 4.340 -0.001 0.000 0.273 334 L C 1.180 178.031 176.870 -0.031 0.000 1.195 334 L CA -0.563 54.255 54.840 -0.037 0.000 0.882 334 L CB -1.652 40.388 42.059 -0.031 0.000 1.133 334 L HN 0.731 nan 8.230 nan 0.000 0.483 335 A N 3.304 126.110 122.820 -0.024 0.000 2.580 335 A HA 0.517 4.836 4.320 -0.001 0.000 0.244 335 A C 1.674 179.250 177.584 -0.013 0.000 1.045 335 A CA 0.823 52.851 52.037 -0.016 0.000 0.761 335 A CB -0.832 18.163 19.000 -0.007 0.000 0.962 335 A HN 3.036 nan 8.150 nan 0.000 0.512 336 G N 1.854 110.647 108.800 -0.011 0.000 2.272 336 G HA2 0.035 3.995 3.960 -0.001 0.000 0.280 336 G HA3 0.035 3.995 3.960 -0.001 0.000 0.280 336 G C 0.231 175.123 174.900 -0.014 0.000 1.067 336 G CA 0.841 45.937 45.100 -0.008 0.000 0.902 336 G HN 2.360 nan 8.290 nan 0.000 0.500 337 S N -2.024 113.663 115.700 -0.022 0.000 2.568 337 S HA 0.695 5.164 4.470 -0.001 0.000 0.293 337 S C 1.383 175.964 174.600 -0.031 0.000 1.089 337 S CA -0.013 58.172 58.200 -0.025 0.000 0.945 337 S CB 2.332 65.515 63.200 -0.029 0.000 1.077 337 S HN 1.010 nan 8.310 nan 0.000 0.485 338 V N 1.349 121.245 119.914 -0.030 0.000 2.311 338 V HA -0.290 3.830 4.120 -0.001 0.000 0.256 338 V C 1.885 177.949 176.094 -0.050 0.000 1.077 338 V CA 2.641 64.919 62.300 -0.036 0.000 1.067 338 V CB -1.399 30.404 31.823 -0.033 0.000 0.659 338 V HN 0.920 nan 8.190 nan 0.000 0.451 339 D N -0.589 119.780 120.400 -0.052 0.000 2.183 339 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 339 D C 2.103 178.357 176.300 -0.077 0.000 0.969 339 D CA 1.113 55.074 54.000 -0.066 0.000 0.842 339 D CB -0.189 40.575 40.800 -0.060 0.000 0.957 339 D HN 0.655 nan 8.370 nan 0.000 0.484 340 E N 0.891 121.051 120.200 -0.066 0.000 2.017 340 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 340 E C 1.896 178.442 176.600 -0.091 0.000 0.997 340 E CA 0.997 57.353 56.400 -0.074 0.000 0.804 340 E CB 0.028 29.696 29.700 -0.053 0.000 0.757 340 E HN 0.252 nan 8.360 nan 0.000 0.448 341 Q N 0.249 120.007 119.800 -0.069 0.000 2.156 341 Q HA -0.274 4.066 4.340 -0.001 0.000 0.211 341 Q C 2.060 177.996 176.000 -0.108 0.000 0.995 341 Q CA 2.032 57.793 55.803 -0.070 0.000 0.877 341 Q CB -0.391 28.324 28.738 -0.038 0.000 0.920 341 Q HN 0.362 nan 8.270 nan 0.000 0.416 342 N N -0.303 118.332 118.700 -0.109 0.000 2.084 342 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 342 N C 1.666 177.076 175.510 -0.166 0.000 1.030 342 N CA 1.217 54.185 53.050 -0.137 0.000 0.849 342 N CB -0.064 38.342 38.487 -0.136 0.000 1.012 342 N HN 0.286 nan 8.380 nan 0.000 0.423 343 A N 0.563 123.289 122.820 -0.157 0.000 1.930 343 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 343 A C 2.146 179.589 177.584 -0.236 0.000 1.175 343 A CA 0.752 52.688 52.037 -0.168 0.000 0.627 343 A CB -0.649 18.269 19.000 -0.136 0.000 0.815 343 A HN 0.309 nan 8.150 nan 0.000 0.443 344 L N -1.033 120.011 121.223 -0.297 0.000 2.046 344 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 344 L C 2.828 179.203 176.870 -0.826 0.000 1.077 344 L CA 1.368 55.859 54.840 -0.581 0.000 0.747 344 L CB -0.538 41.194 42.059 -0.546 0.000 0.896 344 L HN 0.388 nan 8.230 nan 0.000 0.432 345 R N -0.081 120.164 120.500 -0.425 0.000 2.127 345 R HA -0.228 4.111 4.340 -0.001 0.000 0.238 345 R C 2.175 178.349 176.300 -0.209 0.000 1.134 345 R CA 1.602 57.572 56.100 -0.217 0.000 0.975 345 R CB -0.194 30.043 30.300 -0.105 0.000 0.865 345 R HN 0.470 nan 8.270 nan 0.000 0.447 346 E N 0.365 120.427 120.200 -0.231 0.000 2.047 346 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 346 E C 1.894 178.411 176.600 -0.140 0.000 0.987 346 E CA 1.272 57.571 56.400 -0.169 0.000 0.799 346 E CB 0.118 29.742 29.700 -0.127 0.000 0.752 346 E HN 0.060 nan 8.360 nan 0.000 0.449 347 V N 0.867 120.662 119.914 -0.197 0.000 2.287 347 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 347 V C 2.242 178.263 176.094 -0.122 0.000 1.053 347 V CA 1.950 64.140 62.300 -0.182 0.000 1.027 347 V CB -0.820 30.884 31.823 -0.198 0.000 0.646 347 V HN 0.373 nan 8.190 nan 0.000 0.447 348 Y N 0.695 120.929 120.300 -0.110 0.000 2.165 348 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 348 Y C 2.546 178.371 175.900 -0.125 0.000 1.155 348 Y CA 0.955 58.993 58.100 -0.103 0.000 1.164 348 Y CB -1.536 36.881 38.460 -0.073 0.000 0.978 348 Y HN 0.237 nan 8.280 nan 0.000 0.513 349 A N -0.812 122.016 122.820 0.013 0.000 1.897 349 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 349 A C 2.078 179.606 177.584 -0.094 0.000 1.181 349 A CA 1.424 53.423 52.037 -0.063 0.000 0.620 349 A CB -0.899 18.025 19.000 -0.127 0.000 0.821 349 A HN 0.445 nan 8.150 nan 0.000 0.443 350 H N -0.086 118.887 119.070 -0.160 0.000 2.387 350 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 350 H C 2.355 177.497 175.328 -0.311 0.000 1.099 350 H CA 1.404 57.325 56.048 -0.212 0.000 1.315 350 H CB -0.340 29.218 29.762 -0.340 0.000 1.380 350 H HN 0.473 nan 8.280 nan 0.000 0.513 351 A N 0.581 123.213 122.820 -0.314 0.000 2.216 351 A HA -0.021 4.299 4.320 -0.001 0.000 0.214 351 A C 2.289 179.894 177.584 0.035 0.000 1.160 351 A CA 1.433 53.365 52.037 -0.174 0.000 0.725 351 A CB -0.334 18.599 19.000 -0.111 0.000 0.784 351 A HN 0.334 nan 8.150 nan 0.000 0.472 352 V N -4.756 115.174 119.914 0.027 0.000 3.604 352 V HA 0.361 4.481 4.120 -0.001 0.000 0.277 352 V C 0.865 177.002 176.094 0.071 0.000 1.399 352 V CA 0.246 62.571 62.300 0.042 0.000 1.034 352 V CB -0.325 31.493 31.823 -0.007 0.000 0.824 352 V HN 0.256 nan 8.190 nan 0.000 0.439 353 L N 1.860 123.139 121.223 0.093 0.000 3.036 353 L HA 0.561 4.901 4.340 -0.001 0.000 0.237 353 L C 1.668 178.740 176.870 0.336 0.000 1.319 353 L CA 0.549 55.508 54.840 0.200 0.000 1.112 353 L CB 0.068 42.185 42.059 0.096 0.000 1.480 353 L HN 0.392 nan 8.230 nan 0.000 0.506 354 G N -1.196 107.777 108.800 0.288 0.000 3.020 354 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.217 354 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.217 354 G C 1.161 176.163 174.900 0.171 0.000 1.144 354 G CA -0.071 45.166 45.100 0.229 0.000 0.760 354 G HN 0.225 nan 8.290 nan 0.000 0.548 355 Q N 0.372 120.304 119.800 0.219 0.000 2.444 355 Q HA 0.072 4.411 4.340 -0.001 0.000 0.206 355 Q C -0.151 175.826 176.000 -0.038 0.000 0.948 355 Q CA 0.160 56.017 55.803 0.090 0.000 0.946 355 Q CB 0.147 28.951 28.738 0.110 0.000 1.027 355 Q HN 0.547 nan 8.270 nan 0.000 0.513 356 H N -0.192 118.806 119.070 -0.121 0.000 2.469 356 H HA 0.193 4.749 4.556 -0.001 0.000 0.342 356 H C 0.530 175.762 175.328 -0.160 0.000 1.115 356 H CA -0.171 55.700 56.048 -0.296 0.000 1.204 356 H CB 1.510 30.946 29.762 -0.542 0.000 1.492 356 H HN -0.034 nan 8.280 nan 0.000 0.499 357 S N 2.772 118.083 115.700 -0.648 0.000 2.442 357 S HA -0.117 4.353 4.470 -0.001 0.000 0.236 357 S C 0.833 175.116 174.600 -0.528 0.000 1.007 357 S CA 0.851 58.705 58.200 -0.577 0.000 0.965 357 S CB -0.033 62.733 63.200 -0.725 0.000 0.773 357 S HN 0.684 nan 8.310 nan 0.000 0.504 358 H N -0.026 119.204 119.070 0.266 0.000 2.512 358 H HA 0.489 5.045 4.556 -0.001 0.000 0.276 358 H C -0.620 174.908 175.328 0.333 0.000 1.126 358 H CA -0.053 56.200 56.048 0.342 0.000 1.060 358 H CB 0.307 30.267 29.762 0.330 0.000 1.646 358 H HN 0.162 nan 8.280 nan 0.000 0.571 359 V N 1.527 121.662 119.914 0.369 0.000 2.588 359 V HA 0.145 4.264 4.120 -0.001 0.000 0.304 359 V C 0.525 176.781 176.094 0.271 0.000 1.042 359 V CA -1.040 61.451 62.300 0.317 0.000 0.877 359 V CB 2.818 34.851 31.823 0.349 0.000 0.996 359 V HN -0.067 nan 8.190 nan 0.000 0.425 360 V N 4.932 125.022 119.914 0.294 0.000 2.584 360 V HA 0.062 4.182 4.120 -0.001 0.000 0.303 360 V C 0.848 177.103 176.094 0.269 0.000 1.035 360 V CA -0.060 62.400 62.300 0.266 0.000 1.172 360 V CB -0.174 31.819 31.823 0.283 0.000 0.896 360 V HN 0.742 nan 8.190 nan 0.000 0.486 361 R N 3.301 123.912 120.500 0.186 0.000 2.623 361 R HA 0.187 4.527 4.340 -0.001 0.000 0.271 361 R C -0.464 175.881 176.300 0.074 0.000 1.043 361 R CA -0.290 55.857 56.100 0.078 0.000 1.083 361 R CB -0.164 30.091 30.300 -0.075 0.000 0.974 361 R HN 0.686 nan 8.270 nan 0.000 0.436 362 Y N 2.112 122.319 120.300 -0.156 0.000 2.342 362 Y HA 0.288 4.838 4.550 -0.001 0.000 0.334 362 Y C -0.149 175.589 175.900 -0.270 0.000 1.067 362 Y CA -0.789 57.203 58.100 -0.179 0.000 1.128 362 Y CB 0.679 39.075 38.460 -0.107 0.000 1.200 362 Y HN 0.551 nan 8.280 nan 0.000 0.464 363 F N 1.771 121.447 119.950 -0.457 0.000 2.490 363 F HA 0.345 4.871 4.527 -0.001 0.000 0.280 363 F C 0.902 176.265 175.800 -0.728 0.000 1.030 363 F CA 0.615 58.349 58.000 -0.445 0.000 1.367 363 F CB 0.313 39.205 39.000 -0.180 0.000 1.131 363 F HN 0.481 nan 8.300 nan 0.000 0.632 364 S N -1.099 114.303 115.700 -0.496 0.000 2.587 364 S HA 0.800 5.269 4.470 -0.001 0.000 0.269 364 S C -1.874 172.877 174.600 0.251 0.000 1.154 364 S CA -0.332 57.758 58.200 -0.183 0.000 0.824 364 S CB 1.256 64.542 63.200 0.144 0.000 1.118 364 S HN 0.245 nan 8.310 nan 0.000 0.462 365 A N 1.809 124.908 122.820 0.465 0.000 2.455 365 A HA 0.854 5.174 4.320 -0.001 0.000 0.300 365 A C -1.347 176.517 177.584 0.466 0.000 1.040 365 A CA -0.672 51.590 52.037 0.374 0.000 0.697 365 A CB 0.655 19.847 19.000 0.319 0.000 1.265 365 A HN 1.231 nan 8.150 nan 0.000 0.407 366 W N 0.447 121.796 121.300 0.083 0.000 3.047 366 W HA 0.826 5.486 4.660 -0.001 0.000 0.341 366 W C -0.545 176.006 176.519 0.053 0.000 1.225 366 W CA -0.629 56.759 57.345 0.072 0.000 1.150 366 W CB 1.409 30.916 29.460 0.078 0.000 1.470 366 W HN 1.116 nan 8.180 nan 0.000 0.578 367 A N 1.951 124.880 122.820 0.182 0.000 2.330 367 A HA 0.816 5.135 4.320 -0.001 0.000 0.313 367 A C -0.882 176.806 177.584 0.174 0.000 1.124 367 A CA -0.629 51.446 52.037 0.064 0.000 0.774 367 A CB 1.210 20.239 19.000 0.048 0.000 1.198 367 A HN 0.778 nan 8.150 nan 0.000 0.465 368 E N 0.166 120.448 120.200 0.135 0.000 2.388 368 E HA 0.525 4.874 4.350 -0.001 0.000 0.281 368 E C -0.178 176.510 176.600 0.147 0.000 1.046 368 E CA -0.144 56.356 56.400 0.166 0.000 0.825 368 E CB 0.862 30.719 29.700 0.261 0.000 1.243 368 E HN 0.360 nan 8.360 nan 0.000 0.438 369 D N 0.455 120.931 120.400 0.127 0.000 2.348 369 D HA 0.143 4.783 4.640 -0.001 0.000 0.211 369 D C 1.029 177.336 176.300 0.012 0.000 0.998 369 D CA 1.162 55.205 54.000 0.072 0.000 0.873 369 D CB -0.200 40.640 40.800 0.067 0.000 0.925 369 D HN 0.614 nan 8.370 nan 0.000 0.524 370 D N -1.203 119.179 120.400 -0.030 0.000 2.540 370 D HA 0.389 5.028 4.640 -0.001 0.000 0.229 370 D C -0.002 176.032 176.300 -0.443 0.000 1.250 370 D CA -0.360 53.522 54.000 -0.197 0.000 0.817 370 D CB -0.077 40.593 40.800 -0.217 0.000 1.060 370 D HN 0.601 nan 8.370 nan 0.000 0.508 371 H N -1.185 117.856 119.070 -0.048 0.000 2.621 371 H HA 0.705 5.260 4.556 -0.001 0.000 0.360 371 H C -0.541 174.702 175.328 -0.142 0.000 1.163 371 H CA -0.625 55.365 56.048 -0.098 0.000 1.194 371 H CB 2.177 31.866 29.762 -0.122 0.000 1.649 371 H HN 0.230 nan 8.280 nan 0.000 0.532 372 M N 2.928 122.493 119.600 -0.058 0.000 2.227 372 M HA 0.397 4.877 4.480 -0.001 0.000 0.335 372 M C -1.831 174.292 176.300 -0.296 0.000 1.053 372 M CA -0.894 54.305 55.300 -0.168 0.000 0.973 372 M CB 0.752 33.273 32.600 -0.131 0.000 1.623 372 M HN 0.369 nan 8.290 nan 0.000 0.434 373 L N 5.955 126.848 121.223 -0.550 0.000 2.346 373 L HA 0.650 4.990 4.340 -0.001 0.000 0.276 373 L C -0.790 175.701 176.870 -0.631 0.000 1.006 373 L CA -0.279 54.100 54.840 -0.768 0.000 0.817 373 L CB 1.905 43.124 42.059 -1.400 0.000 1.272 373 L HN 0.673 nan 8.230 nan 0.000 0.421 374 I N 2.205 122.547 120.570 -0.379 0.000 2.465 374 I HA 0.427 4.597 4.170 -0.001 0.000 0.291 374 I C -0.863 175.190 176.117 -0.107 0.000 1.014 374 I CA -0.320 60.880 61.300 -0.166 0.000 1.093 374 I CB 1.586 39.582 38.000 -0.006 0.000 1.267 374 I HN 0.736 nan 8.210 nan 0.000 0.431 375 Q N 6.754 126.565 119.800 0.019 0.000 2.372 375 Q HA 0.401 4.741 4.340 -0.001 0.000 0.259 375 Q C -1.530 174.568 176.000 0.163 0.000 0.993 375 Q CA -0.636 55.202 55.803 0.058 0.000 0.854 375 Q CB 0.984 29.796 28.738 0.123 0.000 1.231 375 Q HN 0.679 nan 8.270 nan 0.000 0.462 376 N N 2.144 120.965 118.700 0.201 0.000 2.457 376 N HA 0.170 4.910 4.740 -0.001 0.000 0.290 376 N C -1.088 174.710 175.510 0.479 0.000 1.232 376 N CA -0.659 52.569 53.050 0.296 0.000 0.852 376 N CB 1.312 39.851 38.487 0.086 0.000 1.313 376 N HN 0.652 nan 8.380 nan 0.000 0.522 377 E N 0.484 121.004 120.200 0.533 0.000 2.502 377 E HA -0.159 4.191 4.350 -0.001 0.000 0.261 377 E C -1.029 175.712 176.600 0.236 0.000 0.974 377 E CA 0.153 56.818 56.400 0.442 0.000 0.936 377 E CB 0.308 30.227 29.700 0.364 0.000 0.926 377 E HN 0.394 nan 8.360 nan 0.000 0.459 378 Y N 4.540 124.855 120.300 0.024 0.000 2.313 378 Y HA 0.299 4.848 4.550 -0.001 0.000 0.332 378 Y C -0.903 174.991 175.900 -0.010 0.000 1.071 378 Y CA -1.054 57.033 58.100 -0.022 0.000 1.169 378 Y CB 0.862 39.290 38.460 -0.054 0.000 1.192 378 Y HN 0.499 nan 8.280 nan 0.000 0.487 379 C N 7.264 126.154 119.300 -0.684 0.000 2.239 379 C HA 0.157 4.617 4.460 -0.001 0.000 0.323 379 C C 1.560 176.099 174.990 -0.751 0.000 1.205 379 C CA -0.868 57.851 59.018 -0.498 0.000 1.584 379 C CB -0.690 26.954 27.740 -0.159 0.000 2.201 379 C HN 0.998 nan 8.230 nan 0.000 0.475 380 N N 2.033 120.408 118.700 -0.542 0.000 2.443 380 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 380 N C 1.803 177.230 175.510 -0.138 0.000 1.037 380 N CA 1.529 54.385 53.050 -0.324 0.000 0.896 380 N CB 0.118 38.572 38.487 -0.055 0.000 0.959 380 N HN 0.900 nan 8.380 nan 0.000 0.442 381 G N -1.654 107.083 108.800 -0.105 0.000 3.088 381 G HA2 0.409 4.368 3.960 -0.001 0.000 0.217 381 G HA3 0.409 4.368 3.960 -0.001 0.000 0.217 381 G C 0.705 175.632 174.900 0.045 0.000 1.159 381 G CA 0.240 45.334 45.100 -0.010 0.000 0.760 381 G HN 0.580 nan 8.290 nan 0.000 0.550 382 G N 0.230 109.046 108.800 0.028 0.000 2.601 382 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.252 382 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.252 382 G C 0.369 175.416 174.900 0.244 0.000 1.294 382 G CA 0.217 45.400 45.100 0.138 0.000 0.912 382 G HN 1.507 nan 8.290 nan 0.000 0.574 383 S N -0.804 115.028 115.700 0.218 0.000 2.654 383 S HA 0.593 5.062 4.470 -0.001 0.000 0.283 383 S C 1.344 175.966 174.600 0.037 0.000 1.180 383 S CA 0.228 58.470 58.200 0.070 0.000 1.021 383 S CB 1.847 65.016 63.200 -0.050 0.000 1.018 383 S HN 1.871 nan 8.310 nan 0.000 0.532 384 L N 2.320 123.512 121.223 -0.053 0.000 2.042 384 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 384 L C 2.610 179.462 176.870 -0.031 0.000 1.076 384 L CA 2.513 57.345 54.840 -0.014 0.000 0.749 384 L CB -1.685 40.286 42.059 -0.147 0.000 0.893 384 L HN 0.972 nan 8.230 nan 0.000 0.432 385 A N -0.604 122.165 122.820 -0.085 0.000 1.903 385 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 385 A C 2.017 179.618 177.584 0.028 0.000 1.191 385 A CA 2.256 54.271 52.037 -0.038 0.000 0.638 385 A CB -0.997 17.973 19.000 -0.050 0.000 0.823 385 A HN 0.580 nan 8.150 nan 0.000 0.451 386 D N -0.384 120.049 120.400 0.054 0.000 2.183 386 D HA 0.058 4.698 4.640 -0.001 0.000 0.203 386 D C 2.185 178.557 176.300 0.120 0.000 0.969 386 D CA 1.279 55.331 54.000 0.085 0.000 0.842 386 D CB -0.412 40.443 40.800 0.092 0.000 0.957 386 D HN 0.455 nan 8.370 nan 0.000 0.484 387 A N 0.791 123.703 122.820 0.153 0.000 1.898 387 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 387 A C 2.326 180.065 177.584 0.258 0.000 1.181 387 A CA 0.766 52.936 52.037 0.221 0.000 0.620 387 A CB -0.666 18.527 19.000 0.322 0.000 0.819 387 A HN 0.168 nan 8.150 nan 0.000 0.442 388 I N 0.368 121.066 120.570 0.212 0.000 2.286 388 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 388 I C 2.560 178.804 176.117 0.212 0.000 1.115 388 I CA 1.507 62.931 61.300 0.206 0.000 1.392 388 I CB -0.226 37.816 38.000 0.071 0.000 1.065 388 I HN 0.264 nan 8.210 nan 0.000 0.418 389 S N 0.502 116.290 115.700 0.147 0.000 2.383 389 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 389 S C 2.319 177.040 174.600 0.202 0.000 1.026 389 S CA 1.456 59.746 58.200 0.150 0.000 0.981 389 S CB -0.701 62.548 63.200 0.082 0.000 0.818 389 S HN 0.647 nan 8.310 nan 0.000 0.472 390 E N 2.847 123.148 120.200 0.168 0.000 2.051 390 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 390 E C 1.785 178.479 176.600 0.156 0.000 0.991 390 E CA 1.491 57.977 56.400 0.142 0.000 0.799 390 E CB -1.183 28.585 29.700 0.113 0.000 0.748 390 E HN 0.471 nan 8.360 nan 0.000 0.449 391 N N -0.707 118.112 118.700 0.198 0.000 2.094 391 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 391 N C 1.682 177.331 175.510 0.232 0.000 1.023 391 N CA 1.670 54.836 53.050 0.194 0.000 0.857 391 N CB -0.636 38.049 38.487 0.330 0.000 1.013 391 N HN 0.643 nan 8.380 nan 0.000 0.426 392 Y N 1.504 121.942 120.300 0.231 0.000 2.200 392 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 392 Y C 2.625 178.623 175.900 0.165 0.000 1.137 392 Y CA 1.561 59.823 58.100 0.271 0.000 1.163 392 Y CB -0.094 38.471 38.460 0.174 0.000 0.988 392 Y HN -0.034 nan 8.280 nan 0.000 0.518 393 R N 0.890 121.537 120.500 0.245 0.000 2.115 393 R HA -0.115 4.225 4.340 -0.001 0.000 0.230 393 R C 1.956 178.272 176.300 0.028 0.000 1.111 393 R CA 1.824 58.003 56.100 0.132 0.000 0.976 393 R CB -0.552 29.831 30.300 0.138 0.000 0.870 393 R HN 0.678 nan 8.270 nan 0.000 0.445 394 I N -3.122 117.451 120.570 0.006 0.000 3.860 394 I HA 0.199 4.369 4.170 -0.001 0.000 0.319 394 I C 0.410 176.441 176.117 -0.142 0.000 1.279 394 I CA 0.119 61.385 61.300 -0.056 0.000 1.220 394 I CB 0.171 38.140 38.000 -0.051 0.000 1.027 394 I HN 0.078 nan 8.210 nan 0.000 0.428 395 M N 1.273 120.753 119.600 -0.201 0.000 2.732 395 M HA -0.186 4.294 4.480 -0.001 0.000 0.207 395 M C 0.126 176.007 176.300 -0.697 0.000 0.513 395 M CA 0.657 55.766 55.300 -0.317 0.000 0.652 395 M CB -1.570 30.951 32.600 -0.132 0.000 2.410 395 M HN 0.523 nan 8.290 nan 0.000 0.660 396 S N 0.186 115.373 115.700 -0.854 0.000 2.652 396 S HA 0.624 5.093 4.470 -0.001 0.000 0.252 396 S C -0.615 173.603 174.600 -0.637 0.000 1.219 396 S CA -0.676 57.095 58.200 -0.715 0.000 1.151 396 S CB 0.592 63.607 63.200 -0.308 0.000 1.080 396 S HN 0.298 nan 8.310 nan 0.000 0.481 397 Y N 1.924 122.275 120.300 0.085 0.000 2.436 397 Y HA 0.580 5.130 4.550 -0.001 0.000 0.336 397 Y C 0.488 176.507 175.900 0.198 0.000 1.318 397 Y CA -1.353 56.856 58.100 0.182 0.000 1.493 397 Y CB 0.231 38.795 38.460 0.172 0.000 1.547 397 Y HN 0.419 nan 8.280 nan 0.000 0.549 398 F N 1.981 122.053 119.950 0.203 0.000 2.608 398 F HA 0.061 4.588 4.527 -0.001 0.000 0.380 398 F C 0.646 176.509 175.800 0.105 0.000 1.083 398 F CA -0.278 57.795 58.000 0.122 0.000 1.266 398 F CB 0.061 39.121 39.000 0.099 0.000 1.076 398 F HN 0.203 nan 8.300 nan 0.000 0.574 399 K N 2.479 122.962 120.400 0.139 0.000 2.118 399 K HA 0.025 4.344 4.320 -0.001 0.000 0.240 399 K C 1.361 178.008 176.600 0.078 0.000 1.035 399 K CA -0.287 56.056 56.287 0.094 0.000 0.899 399 K CB 0.427 32.941 32.500 0.022 0.000 1.085 399 K HN 0.723 nan 8.250 nan 0.000 0.498 400 E N 0.864 121.075 120.200 0.018 0.000 2.118 400 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 400 E C 1.462 177.947 176.600 -0.192 0.000 0.992 400 E CA 1.553 57.888 56.400 -0.108 0.000 0.804 400 E CB 0.067 29.687 29.700 -0.134 0.000 0.741 400 E HN 0.585 nan 8.360 nan 0.000 0.458 401 A N 0.759 123.519 122.820 -0.100 0.000 1.930 401 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 401 A C 1.911 179.476 177.584 -0.032 0.000 1.175 401 A CA 1.588 53.572 52.037 -0.088 0.000 0.627 401 A CB -0.412 18.559 19.000 -0.048 0.000 0.815 401 A HN 0.351 nan 8.150 nan 0.000 0.443 402 E N -0.360 119.861 120.200 0.034 0.000 2.152 402 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 402 E C 1.857 178.597 176.600 0.233 0.000 0.983 402 E CA 0.805 57.297 56.400 0.153 0.000 0.818 402 E CB -0.179 29.597 29.700 0.126 0.000 0.758 402 E HN 0.615 nan 8.360 nan 0.000 0.467 403 L N 0.807 122.118 121.223 0.146 0.000 2.072 403 L HA -0.128 4.212 4.340 -0.001 0.000 0.205 403 L C 2.276 179.160 176.870 0.024 0.000 1.079 403 L CA 1.026 55.938 54.840 0.119 0.000 0.752 403 L CB -0.186 41.989 42.059 0.192 0.000 0.906 403 L HN -0.011 nan 8.230 nan 0.000 0.436 404 K N -0.124 120.167 120.400 -0.182 0.000 2.063 404 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 404 K C 1.749 178.339 176.600 -0.016 0.000 1.048 404 K CA 1.810 57.997 56.287 -0.167 0.000 0.928 404 K CB -0.216 32.110 32.500 -0.290 0.000 0.713 404 K HN 0.221 nan 8.250 nan 0.000 0.442 405 D N 1.016 121.432 120.400 0.026 0.000 2.149 405 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 405 D C 1.798 178.181 176.300 0.138 0.000 0.972 405 D CA 0.579 54.639 54.000 0.100 0.000 0.835 405 D CB 0.038 40.925 40.800 0.146 0.000 0.966 405 D HN 0.052 nan 8.370 nan 0.000 0.476 406 L N -0.174 121.084 121.223 0.059 0.000 2.141 406 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 406 L C 2.006 178.763 176.870 -0.189 0.000 1.094 406 L CA 1.345 56.015 54.840 -0.283 0.000 0.763 406 L CB -0.686 40.989 42.059 -0.639 0.000 0.908 406 L HN 0.195 nan 8.230 nan 0.000 0.437 407 L N -1.185 119.991 121.223 -0.079 0.000 2.095 407 L HA -0.023 4.317 4.340 -0.001 0.000 0.204 407 L C 2.243 179.089 176.870 -0.040 0.000 1.080 407 L CA 1.539 56.347 54.840 -0.053 0.000 0.759 407 L CB -0.746 41.339 42.059 0.042 0.000 0.914 407 L HN 0.371 nan 8.230 nan 0.000 0.439 408 L N -0.344 120.871 121.223 -0.012 0.000 1.989 408 L HA -0.265 4.075 4.340 -0.001 0.000 0.211 408 L C 2.450 179.268 176.870 -0.086 0.000 1.071 408 L CA 1.987 56.815 54.840 -0.020 0.000 0.749 408 L CB -0.759 41.302 42.059 0.004 0.000 0.890 408 L HN 0.441 nan 8.230 nan 0.000 0.431 409 Q N -1.327 118.402 119.800 -0.119 0.000 2.046 409 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 409 Q C 2.193 178.024 176.000 -0.282 0.000 0.975 409 Q CA 1.813 57.391 55.803 -0.375 0.000 0.836 409 Q CB -0.285 28.338 28.738 -0.191 0.000 0.896 409 Q HN 0.463 nan 8.270 nan 0.000 0.428 410 V N 0.652 120.499 119.914 -0.111 0.000 2.407 410 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 410 V C 2.238 178.284 176.094 -0.081 0.000 1.055 410 V CA 1.925 64.182 62.300 -0.070 0.000 1.049 410 V CB -1.148 30.603 31.823 -0.119 0.000 0.662 410 V HN 0.545 nan 8.190 nan 0.000 0.455 411 G N -0.126 108.623 108.800 -0.085 0.000 2.442 411 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 411 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 411 G C 1.744 176.613 174.900 -0.051 0.000 1.141 411 G CA 0.749 45.810 45.100 -0.065 0.000 0.763 411 G HN 0.449 nan 8.290 nan 0.000 0.554 412 R N 0.025 120.502 120.500 -0.037 0.000 2.096 412 R HA -0.019 4.321 4.340 -0.001 0.000 0.235 412 R C 2.908 179.239 176.300 0.051 0.000 1.127 412 R CA 0.960 57.091 56.100 0.052 0.000 0.968 412 R CB -0.502 29.868 30.300 0.116 0.000 0.861 412 R HN 0.363 nan 8.270 nan 0.000 0.440 413 G N 1.088 109.923 108.800 0.057 0.000 2.402 413 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 413 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 413 G C 1.439 176.276 174.900 -0.105 0.000 1.162 413 G CA 0.341 45.442 45.100 0.002 0.000 0.777 413 G HN 0.109 nan 8.290 nan 0.000 0.539 414 L N -0.169 120.960 121.223 -0.157 0.000 2.046 414 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 414 L C 2.937 179.529 176.870 -0.464 0.000 1.077 414 L CA 1.242 55.862 54.840 -0.367 0.000 0.747 414 L CB -0.390 41.436 42.059 -0.388 0.000 0.896 414 L HN 0.209 nan 8.230 nan 0.000 0.432 415 R N -0.704 119.662 120.500 -0.223 0.000 2.091 415 R HA -0.267 4.072 4.340 -0.001 0.000 0.238 415 R C 2.461 178.747 176.300 -0.024 0.000 1.136 415 R CA 1.902 57.943 56.100 -0.098 0.000 0.959 415 R CB -0.440 29.866 30.300 0.010 0.000 0.856 415 R HN 0.256 nan 8.270 nan 0.000 0.437 416 Y N 1.335 121.507 120.300 -0.214 0.000 2.070 416 Y HA -0.203 4.346 4.550 -0.001 0.000 0.279 416 Y C 1.997 177.832 175.900 -0.108 0.000 1.134 416 Y CA 1.763 59.745 58.100 -0.195 0.000 1.113 416 Y CB -0.674 37.483 38.460 -0.505 0.000 0.981 416 Y HN -0.000 nan 8.280 nan 0.000 0.487 417 I N -0.078 120.343 120.570 -0.249 0.000 2.113 417 I HA -0.462 3.707 4.170 -0.001 0.000 0.242 417 I C 2.348 178.448 176.117 -0.028 0.000 1.064 417 I CA 2.245 63.419 61.300 -0.212 0.000 1.320 417 I CB -0.754 37.208 38.000 -0.063 0.000 1.028 417 I HN 0.398 nan 8.210 nan 0.000 0.406 418 H N -0.337 118.694 119.070 -0.064 0.000 2.489 418 H HA -0.101 4.455 4.556 -0.001 0.000 0.293 418 H C 2.391 177.696 175.328 -0.039 0.000 1.066 418 H CA 1.062 57.090 56.048 -0.033 0.000 1.305 418 H CB -0.001 29.763 29.762 0.003 0.000 1.386 418 H HN 0.433 nan 8.280 nan 0.000 0.551 419 S N 0.218 115.952 115.700 0.057 0.000 2.501 419 S HA -0.017 4.452 4.470 -0.001 0.000 0.220 419 S C 1.653 176.237 174.600 -0.027 0.000 0.997 419 S CA 0.195 58.416 58.200 0.035 0.000 0.919 419 S CB 0.161 63.401 63.200 0.066 0.000 0.778 419 S HN 0.186 nan 8.310 nan 0.000 0.523 420 M N 1.676 121.207 119.600 -0.115 0.000 2.633 420 M HA 0.334 4.814 4.480 -0.001 0.000 0.226 420 M C 0.668 176.927 176.300 -0.070 0.000 1.137 420 M CA -0.012 55.207 55.300 -0.136 0.000 1.020 420 M CB -1.196 31.245 32.600 -0.265 0.000 1.675 420 M HN 0.351 nan 8.290 nan 0.000 0.500 421 S N 0.857 116.540 115.700 -0.029 0.000 3.587 421 S HA -0.140 4.329 4.470 -0.001 0.000 0.337 421 S C 0.101 174.686 174.600 -0.026 0.000 1.119 421 S CA 0.509 58.698 58.200 -0.019 0.000 0.976 421 S CB -1.461 61.727 63.200 -0.021 0.000 0.922 421 S HN 0.504 nan 8.310 nan 0.000 0.503 422 L N -0.229 120.986 121.223 -0.014 0.000 2.256 422 L HA 0.954 5.293 4.340 -0.001 0.000 0.261 422 L C 0.056 176.952 176.870 0.043 0.000 1.022 422 L CA -1.128 53.706 54.840 -0.011 0.000 0.828 422 L CB 1.839 43.878 42.059 -0.033 0.000 1.374 422 L HN 0.114 nan 8.230 nan 0.000 0.436 423 V N -3.750 116.187 119.914 0.038 0.000 3.012 423 V HA 0.367 4.486 4.120 -0.001 0.000 0.307 423 V C 0.050 176.209 176.094 0.108 0.000 1.166 423 V CA -0.646 61.714 62.300 0.099 0.000 0.974 423 V CB 1.641 33.449 31.823 -0.025 0.000 1.040 423 V HN 0.823 nan 8.190 nan 0.000 0.428 424 H N 3.589 122.710 119.070 0.084 0.000 2.370 424 H HA 0.147 4.703 4.556 -0.001 0.000 0.304 424 H C 1.287 176.639 175.328 0.040 0.000 1.055 424 H CA 2.119 58.195 56.048 0.047 0.000 1.373 424 H CB 0.367 30.153 29.762 0.039 0.000 1.423 424 H HN 0.717 nan 8.280 nan 0.000 0.533 425 M N 0.387 120.129 119.600 0.237 0.000 2.943 425 M HA -0.220 4.260 4.480 -0.001 0.000 0.198 425 M C -0.540 175.797 176.300 0.061 0.000 0.606 425 M CA 1.180 56.549 55.300 0.116 0.000 0.744 425 M CB -2.138 30.489 32.600 0.046 0.000 2.671 425 M HN 0.473 nan 8.290 nan 0.000 0.342 426 D N 0.279 120.840 120.400 0.269 0.000 3.404 426 D HA 0.318 4.957 4.640 -0.001 0.000 0.329 426 D C -0.572 175.764 176.300 0.059 0.000 1.421 426 D CA -0.165 53.850 54.000 0.024 0.000 0.742 426 D CB 0.492 41.113 40.800 -0.298 0.000 1.290 426 D HN 0.125 nan 8.370 nan 0.000 0.600 427 I N 2.416 122.930 120.570 -0.093 0.000 2.533 427 I HA 0.208 4.378 4.170 -0.001 0.000 0.284 427 I C 0.651 176.466 176.117 -0.504 0.000 1.109 427 I CA 0.557 61.644 61.300 -0.356 0.000 1.412 427 I CB 0.034 37.857 38.000 -0.295 0.000 1.396 427 I HN 0.272 nan 8.210 nan 0.000 0.543 428 K N 5.969 126.003 120.400 -0.609 0.000 2.658 428 K HA 0.437 4.757 4.320 -0.001 0.000 0.293 428 K C -2.893 173.340 176.600 -0.613 0.000 1.026 428 K CA -1.206 54.470 56.287 -1.018 0.000 0.871 428 K CB 0.803 32.577 32.500 -1.210 0.000 1.524 428 K HN -0.101 nan 8.250 nan 0.000 0.400 429 P HA -0.183 nan 4.420 nan 0.000 0.218 429 P C 0.947 178.046 177.300 -0.336 0.000 1.149 429 P CA 1.584 64.477 63.100 -0.346 0.000 0.817 429 P CB 0.064 31.636 31.700 -0.214 0.000 0.785 430 S N -2.256 113.272 115.700 -0.286 0.000 2.607 430 S HA 0.040 4.509 4.470 -0.001 0.000 0.224 430 S C 1.235 175.619 174.600 -0.359 0.000 0.969 430 S CA 0.396 58.445 58.200 -0.251 0.000 0.927 430 S CB -0.873 62.268 63.200 -0.098 0.000 0.772 430 S HN 0.046 nan 8.310 nan 0.000 0.533 431 N N 0.716 119.185 118.700 -0.386 0.000 2.204 431 N HA 0.430 5.169 4.740 -0.001 0.000 0.219 431 N C -0.811 174.427 175.510 -0.453 0.000 1.151 431 N CA -0.033 52.840 53.050 -0.296 0.000 0.867 431 N CB 0.569 39.028 38.487 -0.046 0.000 1.043 431 N HN 0.446 nan 8.380 nan 0.000 0.516 432 I N 0.361 120.531 120.570 -0.666 0.000 2.474 432 I HA 0.418 4.588 4.170 -0.001 0.000 0.294 432 I C -0.838 174.931 176.117 -0.580 0.000 1.005 432 I CA -0.671 60.364 61.300 -0.442 0.000 1.113 432 I CB 1.329 39.181 38.000 -0.247 0.000 1.289 432 I HN -0.234 nan 8.210 nan 0.000 0.436 433 F N 5.398 125.430 119.950 0.137 0.000 2.603 433 F HA 0.655 5.182 4.527 -0.000 0.000 0.317 433 F C -0.299 175.590 175.800 0.147 0.000 1.066 433 F CA -0.731 57.340 58.000 0.118 0.000 0.941 433 F CB 1.589 40.630 39.000 0.069 0.000 1.291 433 F HN 0.073 nan 8.300 nan 0.000 0.472 434 I N 0.890 121.612 120.570 0.254 0.000 2.498 434 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 434 I C -0.506 175.604 176.117 -0.012 0.000 1.032 434 I CA -0.206 61.145 61.300 0.084 0.000 1.073 434 I CB 2.089 40.141 38.000 0.087 0.000 1.251 434 I HN 0.507 nan 8.210 nan 0.000 0.426 457 V N 0.601 120.426 119.914 -0.149 0.000 2.740 457 V HA 0.728 4.847 4.120 -0.001 0.000 0.303 457 V C 0.443 176.317 176.094 -0.365 0.000 1.054 457 V CA -0.519 61.613 62.300 -0.280 0.000 1.106 457 V CB 0.665 32.240 31.823 -0.413 0.000 0.957 457 V HN 0.785 nan 8.190 nan 0.000 0.486 458 M N 5.256 124.655 119.600 -0.334 0.000 2.227 458 M HA 0.536 5.015 4.480 -0.001 0.000 0.335 458 M C -1.002 175.149 176.300 -0.249 0.000 1.053 458 M CA -0.058 55.130 55.300 -0.186 0.000 0.973 458 M CB 1.506 34.061 32.600 -0.075 0.000 1.623 458 M HN 0.711 nan 8.290 nan 0.000 0.434 459 F N 2.268 122.352 119.950 0.223 0.000 2.404 459 F HA 0.480 5.007 4.527 -0.000 0.000 0.339 459 F C 0.312 176.272 175.800 0.267 0.000 1.105 459 F CA -0.504 57.610 58.000 0.190 0.000 1.087 459 F CB 1.298 40.367 39.000 0.116 0.000 1.143 459 F HN 0.364 nan 8.300 nan 0.000 0.491 460 K N 3.963 124.598 120.400 0.392 0.000 2.507 460 K HA 0.478 4.797 4.320 -0.001 0.000 0.251 460 K C -0.942 175.847 176.600 0.315 0.000 0.943 460 K CA -0.600 55.889 56.287 0.336 0.000 0.794 460 K CB 2.279 34.943 32.500 0.274 0.000 1.188 460 K HN 0.520 nan 8.250 nan 0.000 0.428 461 I N 2.490 123.213 120.570 0.254 0.000 2.618 461 I HA 0.113 4.283 4.170 -0.001 0.000 0.284 461 I C 0.903 177.212 176.117 0.319 0.000 1.146 461 I CA 0.345 61.755 61.300 0.183 0.000 1.425 461 I CB 0.599 38.654 38.000 0.092 0.000 1.383 461 I HN 0.725 nan 8.210 nan 0.000 0.562 462 G N 3.219 112.263 108.800 0.407 0.000 3.140 462 G HA2 0.298 4.258 3.960 -0.001 0.000 0.271 462 G HA3 0.298 4.258 3.960 -0.001 0.000 0.271 462 G C -0.628 174.549 174.900 0.461 0.000 1.370 462 G CA -0.359 45.060 45.100 0.531 0.000 1.014 462 G HN 0.639 nan 8.290 nan 0.000 0.541 463 D N -0.733 119.904 120.400 0.394 0.000 3.082 463 D HA -0.139 4.500 4.640 -0.001 0.000 0.234 463 D C 1.067 177.424 176.300 0.094 0.000 1.159 463 D CA 0.255 54.413 54.000 0.263 0.000 0.875 463 D CB -0.649 40.326 40.800 0.292 0.000 0.946 463 D HN 0.311 nan 8.370 nan 0.000 0.411 464 L N 0.564 121.730 121.223 -0.096 0.000 2.713 464 L HA 0.124 4.464 4.340 -0.001 0.000 0.245 464 L C 2.473 179.206 176.870 -0.229 0.000 1.169 464 L CA 0.534 55.201 54.840 -0.287 0.000 0.962 464 L CB -0.241 41.556 42.059 -0.437 0.000 1.161 464 L HN 0.333 nan 8.230 nan 0.000 0.427 465 G N -1.060 107.666 108.800 -0.123 0.000 2.535 465 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 465 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 465 G C 0.991 175.702 174.900 -0.315 0.000 1.122 465 G CA 0.455 45.452 45.100 -0.170 0.000 0.769 465 G HN 0.492 nan 8.290 nan 0.000 0.549 466 H N -1.752 117.188 119.070 -0.217 0.000 2.755 466 H HA 0.323 4.879 4.556 -0.001 0.000 0.273 466 H C 0.747 175.952 175.328 -0.204 0.000 1.055 466 H CA -0.640 55.300 56.048 -0.181 0.000 1.191 466 H CB 0.774 30.450 29.762 -0.144 0.000 1.536 466 H HN 0.068 nan 8.280 nan 0.000 0.529 467 V N 1.574 121.385 119.914 -0.172 0.000 2.720 467 V HA 0.032 4.152 4.120 -0.001 0.000 0.307 467 V C 0.793 176.828 176.094 -0.099 0.000 1.071 467 V CA 1.056 63.263 62.300 -0.154 0.000 1.199 467 V CB 0.941 32.658 31.823 -0.177 0.000 0.900 467 V HN 0.414 nan 8.190 nan 0.000 0.494 468 T N 5.371 119.881 114.554 -0.073 0.000 2.816 468 T HA 0.412 4.762 4.350 -0.001 0.000 0.299 468 T C -0.565 174.100 174.700 -0.058 0.000 1.230 468 T CA -0.919 61.139 62.100 -0.070 0.000 1.007 468 T CB 1.271 70.084 68.868 -0.092 0.000 1.289 468 T HN 0.566 nan 8.240 nan 0.000 0.508 469 R N 1.959 122.427 120.500 -0.054 0.000 2.543 469 R HA 0.272 4.612 4.340 -0.001 0.000 0.277 469 R C 1.606 177.872 176.300 -0.056 0.000 1.074 469 R CA -0.152 55.919 56.100 -0.047 0.000 1.076 469 R CB -0.110 30.167 30.300 -0.039 0.000 0.993 469 R HN 0.730 nan 8.270 nan 0.000 0.459 470 I N 1.474 122.013 120.570 -0.051 0.000 2.181 470 I HA -0.348 3.822 4.170 -0.001 0.000 0.247 470 I C 0.727 176.815 176.117 -0.048 0.000 1.081 470 I CA 1.810 63.074 61.300 -0.059 0.000 1.340 470 I CB 0.217 38.183 38.000 -0.056 0.000 1.036 470 I HN 0.447 nan 8.210 nan 0.000 0.417 471 S N 0.425 116.103 115.700 -0.036 0.000 2.573 471 S HA 0.201 4.671 4.470 -0.001 0.000 0.244 471 S C 0.489 175.074 174.600 -0.025 0.000 0.984 471 S CA -0.377 57.809 58.200 -0.024 0.000 1.001 471 S CB 0.053 63.244 63.200 -0.015 0.000 0.788 471 S HN 0.263 nan 8.310 nan 0.000 0.456 472 S N 4.250 119.918 115.700 -0.053 0.000 2.552 472 S HA 0.112 4.581 4.470 -0.001 0.000 0.289 472 S C -1.269 173.299 174.600 -0.053 0.000 1.304 472 S CA -0.431 57.724 58.200 -0.074 0.000 1.063 472 S CB 0.577 63.697 63.200 -0.134 0.000 0.848 472 S HN 0.349 nan 8.310 nan 0.000 0.499 473 P HA 0.204 nan 4.420 nan 0.000 0.272 473 P C -0.170 177.186 177.300 0.092 0.000 1.276 473 P CA 0.366 63.519 63.100 0.088 0.000 0.871 473 P CB 0.263 31.998 31.700 0.059 0.000 1.313 474 Q N 0.060 119.827 119.800 -0.054 0.000 2.353 474 Q HA 0.719 5.059 4.340 -0.001 0.000 0.268 474 Q C -1.337 174.503 176.000 -0.266 0.000 1.045 474 Q CA -0.755 54.992 55.803 -0.093 0.000 0.811 474 Q CB 2.495 31.213 28.738 -0.034 0.000 1.305 474 Q HN -0.060 nan 8.270 nan 0.000 0.447 475 V N 0.918 120.629 119.914 -0.338 0.000 2.733 475 V HA 0.776 4.896 4.120 -0.001 0.000 0.306 475 V C -0.104 175.903 176.094 -0.144 0.000 1.084 475 V CA -0.292 61.800 62.300 -0.347 0.000 0.905 475 V CB 1.659 33.058 31.823 -0.706 0.000 1.010 475 V HN 1.171 nan 8.190 nan 0.000 0.424 476 E N 2.942 123.100 120.200 -0.070 0.000 2.259 476 E HA 0.468 4.818 4.350 -0.001 0.000 0.281 476 E C -0.060 176.606 176.600 0.111 0.000 1.037 476 E CA -0.528 55.887 56.400 0.025 0.000 0.854 476 E CB 0.637 30.344 29.700 0.011 0.000 1.051 476 E HN 0.797 nan 8.360 nan 0.000 0.409 477 E N 1.046 121.304 120.200 0.097 0.000 2.392 477 E HA 0.397 4.746 4.350 -0.001 0.000 0.264 477 E C 0.875 177.500 176.600 0.041 0.000 1.024 477 E CA 0.196 56.643 56.400 0.078 0.000 0.903 477 E CB 1.180 30.921 29.700 0.069 0.000 0.963 477 E HN 0.697 nan 8.360 nan 0.000 0.432 478 G N 1.705 110.456 108.800 -0.081 0.000 2.553 478 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.278 478 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.278 478 G C -0.188 174.687 174.900 -0.041 0.000 1.349 478 G CA -0.557 44.384 45.100 -0.265 0.000 1.037 478 G HN 0.590 nan 8.290 nan 0.000 0.508 479 D N -0.690 119.710 120.400 0.000 0.000 2.533 479 D HA -0.060 4.579 4.640 -0.001 0.000 0.236 479 D C 1.935 178.348 176.300 0.187 0.000 1.137 479 D CA 0.608 54.680 54.000 0.120 0.000 0.867 479 D CB 0.877 41.805 40.800 0.214 0.000 1.170 479 D HN 0.238 nan 8.370 nan 0.000 0.474 480 S N 4.303 120.096 115.700 0.154 0.000 2.419 480 S HA -0.167 4.303 4.470 -0.001 0.000 0.233 480 S C 1.736 176.544 174.600 0.347 0.000 1.016 480 S CA 0.513 58.841 58.200 0.213 0.000 0.974 480 S CB -0.039 63.198 63.200 0.061 0.000 0.786 480 S HN 0.546 nan 8.310 nan 0.000 0.492 481 R N 0.001 120.616 120.500 0.192 0.000 2.200 481 R HA 0.029 4.369 4.340 -0.001 0.000 0.234 481 R C 0.566 176.674 176.300 -0.320 0.000 1.127 481 R CA 1.466 57.526 56.100 -0.065 0.000 0.989 481 R CB -0.300 29.858 30.300 -0.238 0.000 0.869 481 R HN 0.527 nan 8.270 nan 0.000 0.459 482 F N -0.929 119.106 119.950 0.141 0.000 2.724 482 F HA 0.203 4.730 4.527 -0.000 0.000 0.310 482 F C -0.070 175.871 175.800 0.235 0.000 1.107 482 F CA -0.707 57.377 58.000 0.140 0.000 1.218 482 F CB 0.617 39.650 39.000 0.055 0.000 1.042 482 F HN -0.115 nan 8.300 nan 0.000 0.540 483 L N 1.510 122.909 121.223 0.293 0.000 2.265 483 L HA 0.706 5.046 4.340 -0.001 0.000 0.288 483 L C 0.405 177.147 176.870 -0.214 0.000 1.058 483 L CA -0.710 54.215 54.840 0.142 0.000 0.809 483 L CB 0.273 42.474 42.059 0.237 0.000 1.179 483 L HN 0.079 nan 8.230 nan 0.000 0.429 484 A N 4.214 126.705 122.820 -0.548 0.000 2.425 484 A HA 0.146 4.466 4.320 -0.001 0.000 0.242 484 A C 1.179 178.486 177.584 -0.461 0.000 1.077 484 A CA 0.153 51.491 52.037 -1.164 0.000 0.781 484 A CB -0.053 18.443 19.000 -0.839 0.000 1.020 484 A HN 0.934 nan 8.150 nan 0.000 0.494 485 N N 0.405 118.863 118.700 -0.403 0.000 2.142 485 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 485 N C 1.586 177.073 175.510 -0.038 0.000 1.023 485 N CA 1.526 54.538 53.050 -0.062 0.000 0.852 485 N CB -0.008 38.455 38.487 -0.040 0.000 0.998 485 N HN 0.836 nan 8.380 nan 0.000 0.424 486 E N 0.990 121.139 120.200 -0.085 0.000 2.160 486 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 486 E C 2.078 178.659 176.600 -0.030 0.000 0.991 486 E CA 0.922 57.296 56.400 -0.043 0.000 0.810 486 E CB -0.663 29.024 29.700 -0.021 0.000 0.742 486 E HN 0.187 nan 8.360 nan 0.000 0.466 487 V N 1.691 121.605 119.914 0.001 0.000 2.307 487 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 487 V C 2.683 178.839 176.094 0.102 0.000 1.045 487 V CA 1.601 63.966 62.300 0.108 0.000 1.024 487 V CB -0.745 31.145 31.823 0.112 0.000 0.651 487 V HN 0.205 nan 8.190 nan 0.000 0.449 488 L N 0.484 121.749 121.223 0.069 0.000 2.089 488 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 488 L C 2.069 178.949 176.870 0.017 0.000 1.079 488 L CA 1.971 56.845 54.840 0.058 0.000 0.758 488 L CB -0.581 41.527 42.059 0.082 0.000 0.891 488 L HN 0.337 nan 8.230 nan 0.000 0.433 489 Q N 0.456 120.250 119.800 -0.010 0.000 2.239 489 Q HA 0.004 4.344 4.340 -0.001 0.000 0.219 489 Q C 0.071 175.985 176.000 -0.145 0.000 0.901 489 Q CA 0.248 56.019 55.803 -0.052 0.000 0.949 489 Q CB -0.278 28.436 28.738 -0.039 0.000 1.038 489 Q HN 0.610 nan 8.270 nan 0.000 0.458 490 E N 0.679 120.770 120.200 -0.182 0.000 2.494 490 E HA -0.214 4.135 4.350 -0.001 0.000 0.249 490 E C -0.063 175.997 176.600 -0.900 0.000 1.184 490 E CA 0.283 56.367 56.400 -0.527 0.000 0.727 490 E CB -0.978 28.543 29.700 -0.298 0.000 1.281 490 E HN 0.224 nan 8.360 nan 0.000 0.405 491 N N 0.481 118.839 118.700 -0.571 0.000 2.462 491 N HA 0.114 4.854 4.740 -0.001 0.000 0.242 491 N C -0.863 174.457 175.510 -0.317 0.000 1.010 491 N CA -0.095 52.693 53.050 -0.438 0.000 0.939 491 N CB 0.367 38.736 38.487 -0.196 0.000 1.127 491 N HN 0.171 nan 8.380 nan 0.000 0.509 492 Y N 1.341 121.590 120.300 -0.086 0.000 2.751 492 Y HA 0.175 4.725 4.550 -0.001 0.000 0.289 492 Y C 1.602 177.406 175.900 -0.160 0.000 1.110 492 Y CA -0.597 57.446 58.100 -0.096 0.000 1.251 492 Y CB 0.352 38.773 38.460 -0.066 0.000 1.178 492 Y HN 0.370 nan 8.280 nan 0.000 0.540 493 T N -1.542 112.897 114.554 -0.190 0.000 2.867 493 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 493 T C 0.415 174.762 174.700 -0.588 0.000 1.057 493 T CA 1.298 63.110 62.100 -0.480 0.000 1.136 493 T CB -0.141 68.216 68.868 -0.850 0.000 0.874 493 T HN 0.392 nan 8.240 nan 0.000 0.466 494 H N 0.236 119.321 119.070 0.026 0.000 2.439 494 H HA 0.398 4.953 4.556 -0.001 0.000 0.228 494 H C 0.686 176.012 175.328 -0.004 0.000 1.423 494 H CA -0.541 55.509 56.048 0.003 0.000 1.386 494 H CB -0.000 29.765 29.762 0.005 0.000 1.641 494 H HN 0.176 nan 8.280 nan 0.000 0.508 495 L N 0.743 121.989 121.223 0.038 0.000 2.093 495 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 495 L C -0.560 176.275 176.870 -0.059 0.000 1.085 495 L CA 0.843 55.684 54.840 0.003 0.000 0.755 495 L CB -1.201 40.838 42.059 -0.034 0.000 0.904 495 L HN 0.203 nan 8.230 nan 0.000 0.435 496 P HA -0.202 nan 4.420 nan 0.000 0.216 496 P C 1.173 178.433 177.300 -0.065 0.000 1.150 496 P CA 1.264 64.098 63.100 -0.443 0.000 0.843 496 P CB -0.028 31.398 31.700 -0.457 0.000 0.787 497 K N -0.792 119.625 120.400 0.030 0.000 2.365 497 K HA 0.070 4.390 4.320 -0.001 0.000 0.199 497 K C 1.953 178.632 176.600 0.131 0.000 1.045 497 K CA 1.050 57.396 56.287 0.099 0.000 0.962 497 K CB -0.835 31.723 32.500 0.097 0.000 0.759 497 K HN 0.097 nan 8.250 nan 0.000 0.469 498 A N 2.094 124.974 122.820 0.099 0.000 1.933 498 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 498 A C 1.659 179.344 177.584 0.169 0.000 1.175 498 A CA 1.690 53.792 52.037 0.107 0.000 0.628 498 A CB -0.218 18.822 19.000 0.066 0.000 0.814 498 A HN 0.183 nan 8.150 nan 0.000 0.444 499 D N -0.013 120.485 120.400 0.163 0.000 2.183 499 D HA -0.088 4.551 4.640 -0.001 0.000 0.203 499 D C 1.873 178.258 176.300 0.143 0.000 0.969 499 D CA 0.750 54.852 54.000 0.169 0.000 0.842 499 D CB -0.218 40.735 40.800 0.254 0.000 0.957 499 D HN 0.323 nan 8.370 nan 0.000 0.484 500 I N 0.679 121.349 120.570 0.166 0.000 2.179 500 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 500 I C 2.345 178.524 176.117 0.102 0.000 1.088 500 I CA 0.717 62.085 61.300 0.113 0.000 1.357 500 I CB -1.207 36.860 38.000 0.113 0.000 1.051 500 I HN -0.052 nan 8.210 nan 0.000 0.409 501 F N 2.013 121.969 119.950 0.010 0.000 2.063 501 F HA -0.306 4.221 4.527 -0.001 0.000 0.298 501 F C 2.537 178.340 175.800 0.004 0.000 1.109 501 F CA 2.358 60.352 58.000 -0.009 0.000 1.212 501 F CB -0.194 38.802 39.000 -0.007 0.000 0.973 501 F HN 0.058 nan 8.300 nan 0.000 0.480 502 A N -0.152 122.844 122.820 0.293 0.000 1.969 502 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 502 A C 2.006 179.618 177.584 0.047 0.000 1.169 502 A CA 1.483 53.660 52.037 0.233 0.000 0.635 502 A CB -1.052 18.062 19.000 0.191 0.000 0.810 502 A HN 0.500 nan 8.150 nan 0.000 0.445 503 L N -0.090 121.118 121.223 -0.025 0.000 2.027 503 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 503 L C 2.659 179.456 176.870 -0.122 0.000 1.074 503 L CA 2.175 56.956 54.840 -0.098 0.000 0.745 503 L CB -1.190 40.818 42.059 -0.085 0.000 0.898 503 L HN 0.340 nan 8.230 nan 0.000 0.433 504 A N -0.446 122.282 122.820 -0.153 0.000 1.883 504 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 504 A C 2.310 179.765 177.584 -0.214 0.000 1.186 504 A CA 2.108 54.012 52.037 -0.222 0.000 0.624 504 A CB -0.911 17.910 19.000 -0.300 0.000 0.822 504 A HN 0.512 nan 8.150 nan 0.000 0.444 505 L N -0.877 120.231 121.223 -0.191 0.000 2.046 505 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 505 L C 2.816 179.739 176.870 0.089 0.000 1.077 505 L CA 1.769 56.540 54.840 -0.115 0.000 0.747 505 L CB -1.095 40.884 42.059 -0.133 0.000 0.896 505 L HN 0.375 nan 8.230 nan 0.000 0.432 506 T N -0.294 114.350 114.554 0.150 0.000 2.665 506 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 506 T C 1.975 176.597 174.700 -0.130 0.000 1.035 506 T CA 1.581 63.675 62.100 -0.011 0.000 1.151 506 T CB -0.317 68.420 68.868 -0.218 0.000 0.862 506 T HN 0.073 nan 8.240 nan 0.000 0.438 507 V N 1.028 120.846 119.914 -0.159 0.000 2.427 507 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 507 V C 2.650 178.660 176.094 -0.140 0.000 1.051 507 V CA 1.091 63.287 62.300 -0.173 0.000 1.048 507 V CB -0.643 31.103 31.823 -0.128 0.000 0.666 507 V HN 0.315 nan 8.190 nan 0.000 0.456 508 V N -0.778 119.050 119.914 -0.143 0.000 2.282 508 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 508 V C 2.551 178.577 176.094 -0.113 0.000 1.057 508 V CA 2.477 64.693 62.300 -0.139 0.000 1.032 508 V CB -0.806 30.910 31.823 -0.177 0.000 0.645 508 V HN 0.660 nan 8.190 nan 0.000 0.447 509 C N 0.097 119.343 119.300 -0.089 0.000 2.413 509 C HA -0.148 4.311 4.460 -0.001 0.000 0.276 509 C C 3.094 178.027 174.990 -0.096 0.000 1.236 509 C CA 0.801 59.779 59.018 -0.066 0.000 1.735 509 C CB -1.473 26.268 27.740 0.002 0.000 2.031 509 C HN 0.652 nan 8.230 nan 0.000 0.474 510 A N 0.354 123.057 122.820 -0.194 0.000 1.978 510 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 510 A C 2.269 179.806 177.584 -0.078 0.000 1.170 510 A CA 2.118 53.947 52.037 -0.347 0.000 0.636 510 A CB -0.705 17.892 19.000 -0.672 0.000 0.810 510 A HN 0.642 nan 8.150 nan 0.000 0.448 511 A N -2.225 120.576 122.820 -0.033 0.000 2.119 511 A HA 0.394 4.714 4.320 -0.001 0.000 0.216 511 A C 1.711 179.238 177.584 -0.095 0.000 1.152 511 A CA 1.471 53.537 52.037 0.048 0.000 0.708 511 A CB -0.550 18.467 19.000 0.028 0.000 0.805 511 A HN 1.841 nan 8.150 nan 0.000 0.460 512 G N -2.518 106.151 108.800 -0.218 0.000 2.155 512 G HA2 0.268 4.227 3.960 -0.001 0.000 0.130 512 G HA3 0.268 4.227 3.960 -0.001 0.000 0.130 512 G C 0.300 174.985 174.900 -0.359 0.000 1.027 512 G CA 0.012 44.738 45.100 -0.624 0.000 0.705 512 G HN 1.331 nan 8.290 nan 0.000 0.496 513 A N 0.368 123.084 122.820 -0.173 0.000 2.466 513 A HA 0.531 4.850 4.320 -0.001 0.000 0.238 513 A C 0.853 178.427 177.584 -0.017 0.000 1.074 513 A CA 0.146 52.121 52.037 -0.104 0.000 0.774 513 A CB 0.309 19.243 19.000 -0.110 0.000 1.015 513 A HN 0.344 nan 8.150 nan 0.000 0.498 514 E N 0.832 121.039 120.200 0.012 0.000 2.459 514 E HA 0.065 4.415 4.350 -0.001 0.000 0.264 514 E C -2.029 174.528 176.600 -0.072 0.000 1.055 514 E CA -0.917 55.497 56.400 0.023 0.000 0.957 514 E CB -0.545 29.167 29.700 0.020 0.000 0.952 514 E HN 0.371 nan 8.360 nan 0.000 0.448 515 P HA -0.085 nan 4.420 nan 0.000 0.261 515 P C -0.229 177.007 177.300 -0.107 0.000 1.165 515 P CA 0.511 63.536 63.100 -0.124 0.000 0.759 515 P CB 0.295 31.921 31.700 -0.123 0.000 0.772 516 L N 5.620 126.755 121.223 -0.147 0.000 2.439 516 L HA 0.295 4.634 4.340 -0.001 0.000 0.269 516 L C -1.595 175.211 176.870 -0.107 0.000 1.179 516 L CA -1.781 52.945 54.840 -0.191 0.000 0.828 516 L CB -0.033 41.788 42.059 -0.396 0.000 1.106 516 L HN 0.305 nan 8.230 nan 0.000 0.467 517 P HA 0.281 nan 4.420 nan 0.000 0.284 517 P C -0.412 176.989 177.300 0.168 0.000 1.258 517 P CA -0.600 62.527 63.100 0.045 0.000 0.824 517 P CB 1.385 33.128 31.700 0.071 0.000 1.038 518 R N 1.185 121.762 120.500 0.128 0.000 2.156 518 R HA 0.102 4.442 4.340 -0.001 0.000 0.207 518 R C 0.360 176.617 176.300 -0.071 0.000 1.040 518 R CA 0.805 56.960 56.100 0.092 0.000 1.013 518 R CB -0.055 30.249 30.300 0.007 0.000 0.931 518 R HN 0.695 nan 8.270 nan 0.000 0.465 519 N N -1.876 116.807 118.700 -0.029 0.000 3.449 519 N HA 0.367 5.106 4.740 -0.001 0.000 0.312 519 N C -0.325 175.228 175.510 0.072 0.000 1.557 519 N CA -0.133 52.813 53.050 -0.172 0.000 0.864 519 N CB 0.322 38.670 38.487 -0.233 0.000 1.799 519 N HN 0.054 nan 8.380 nan 0.000 0.554 520 G N -2.027 106.821 108.800 0.079 0.000 2.782 520 G HA2 0.069 4.028 3.960 -0.001 0.000 0.228 520 G HA3 0.069 4.028 3.960 -0.001 0.000 0.228 520 G C 0.559 175.605 174.900 0.244 0.000 1.372 520 G CA 1.160 46.337 45.100 0.129 0.000 0.862 520 G HN 1.280 nan 8.290 nan 0.000 0.547 521 D N -1.508 118.987 120.400 0.159 0.000 2.133 521 D HA 0.062 4.701 4.640 -0.001 0.000 0.192 521 D C 2.941 179.352 176.300 0.186 0.000 1.001 521 D CA 4.345 58.437 54.000 0.154 0.000 0.844 521 D CB -1.096 39.747 40.800 0.071 0.000 0.944 521 D HN 1.897 nan 8.370 nan 0.000 0.447 522 Q N -1.583 118.299 119.800 0.137 0.000 2.224 522 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 522 Q C 1.953 178.012 176.000 0.100 0.000 0.970 522 Q CA 1.560 57.415 55.803 0.087 0.000 0.865 522 Q CB -1.385 27.379 28.738 0.044 0.000 0.922 522 Q HN 0.916 nan 8.270 nan 0.000 0.445 523 W N 0.064 121.357 121.300 -0.012 0.000 2.358 523 W HA -0.171 4.488 4.660 -0.001 0.000 0.303 523 W C 2.290 178.740 176.519 -0.115 0.000 1.208 523 W CA 1.801 59.100 57.345 -0.078 0.000 1.274 523 W CB 0.137 29.532 29.460 -0.108 0.000 1.138 523 W HN 0.581 nan 8.180 nan 0.000 0.515 524 H N -0.423 118.824 119.070 0.295 0.000 2.363 524 H HA -0.069 4.486 4.556 -0.001 0.000 0.301 524 H C 2.403 177.714 175.328 -0.027 0.000 1.074 524 H CA 2.059 58.201 56.048 0.157 0.000 1.354 524 H CB -0.806 29.078 29.762 0.203 0.000 1.397 524 H HN 0.408 nan 8.280 nan 0.000 0.516 525 E N 1.948 122.199 120.200 0.084 0.000 2.065 525 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 525 E C 2.207 178.758 176.600 -0.081 0.000 1.016 525 E CA 1.566 57.965 56.400 -0.001 0.000 0.818 525 E CB -0.983 28.713 29.700 -0.007 0.000 0.749 525 E HN 0.474 nan 8.360 nan 0.000 0.453 526 I N -0.507 119.972 120.570 -0.151 0.000 2.264 526 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 526 I C 2.808 178.819 176.117 -0.176 0.000 1.111 526 I CA 1.513 62.691 61.300 -0.203 0.000 1.382 526 I CB -0.057 37.767 38.000 -0.295 0.000 1.060 526 I HN 0.116 nan 8.210 nan 0.000 0.418 527 R N 0.449 120.802 120.500 -0.246 0.000 2.236 527 R HA -0.043 4.297 4.340 -0.001 0.000 0.208 527 R C 1.947 178.191 176.300 -0.093 0.000 1.036 527 R CA 0.583 56.558 56.100 -0.209 0.000 1.001 527 R CB -0.160 29.837 30.300 -0.504 0.000 0.896 527 R HN 0.267 nan 8.270 nan 0.000 0.464 528 Q N -0.663 119.091 119.800 -0.077 0.000 2.488 528 Q HA 0.119 4.459 4.340 -0.001 0.000 0.211 528 Q C 0.745 176.670 176.000 -0.124 0.000 0.967 528 Q CA 1.032 56.789 55.803 -0.076 0.000 0.926 528 Q CB 0.152 28.860 28.738 -0.050 0.000 0.992 528 Q HN 0.450 nan 8.270 nan 0.000 0.506 529 G N -0.483 108.248 108.800 -0.115 0.000 2.142 529 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.225 529 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.225 529 G C 0.149 174.970 174.900 -0.132 0.000 1.015 529 G CA 0.278 45.295 45.100 -0.139 0.000 0.716 529 G HN 0.584 nan 8.290 nan 0.000 0.508 530 R N 0.267 120.692 120.500 -0.125 0.000 2.255 530 R HA 0.802 5.141 4.340 -0.001 0.000 0.326 530 R C 0.522 176.737 176.300 -0.141 0.000 0.986 530 R CA -0.382 55.650 56.100 -0.114 0.000 0.847 530 R CB 0.599 30.846 30.300 -0.088 0.000 1.111 530 R HN 0.622 nan 8.270 nan 0.000 0.452 531 L N 3.816 124.953 121.223 -0.143 0.000 2.453 531 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 531 L C -1.626 175.160 176.870 -0.141 0.000 1.182 531 L CA -1.513 53.228 54.840 -0.165 0.000 0.858 531 L CB 1.110 43.073 42.059 -0.161 0.000 1.120 531 L HN 0.561 nan 8.230 nan 0.000 0.474 532 P HA 0.030 nan 4.420 nan 0.000 0.267 532 P C -0.327 176.909 177.300 -0.106 0.000 1.200 532 P CA -0.320 62.703 63.100 -0.127 0.000 0.772 532 P CB 0.348 31.960 31.700 -0.147 0.000 0.855 533 R N 2.344 122.795 120.500 -0.082 0.000 2.494 533 R HA -0.015 4.324 4.340 -0.001 0.000 0.291 533 R C -0.547 175.702 176.300 -0.084 0.000 0.953 533 R CA 0.445 56.503 56.100 -0.071 0.000 1.098 533 R CB -0.385 29.884 30.300 -0.052 0.000 0.911 533 R HN 0.381 nan 8.270 nan 0.000 0.407 534 I N 8.160 128.683 120.570 -0.079 0.000 2.355 534 I HA 0.215 4.385 4.170 -0.001 0.000 0.288 534 I C -1.321 174.753 176.117 -0.073 0.000 0.999 534 I CA -2.108 59.139 61.300 -0.088 0.000 1.163 534 I CB 2.128 40.087 38.000 -0.067 0.000 1.316 534 I HN 0.572 nan 8.210 nan 0.000 0.454 535 P HA -0.034 nan 4.420 nan 0.000 0.263 535 P C -0.748 176.558 177.300 0.008 0.000 1.386 535 P CA 0.293 63.347 63.100 -0.077 0.000 0.797 535 P CB -0.115 31.478 31.700 -0.178 0.000 1.381 536 Q N -2.226 117.588 119.800 0.022 0.000 2.511 536 Q HA 0.398 4.738 4.340 -0.001 0.000 0.289 536 Q C -1.469 174.566 176.000 0.058 0.000 1.021 536 Q CA -1.091 54.755 55.803 0.072 0.000 0.785 536 Q CB 1.249 30.068 28.738 0.136 0.000 1.472 536 Q HN -0.290 nan 8.270 nan 0.000 0.411 537 V N 2.633 122.584 119.914 0.061 0.000 2.403 537 V HA 0.160 4.280 4.120 -0.001 0.000 0.265 537 V C -0.043 176.096 176.094 0.075 0.000 1.034 537 V CA 0.122 62.454 62.300 0.055 0.000 1.036 537 V CB -0.420 31.429 31.823 0.043 0.000 1.032 537 V HN 0.521 nan 8.190 nan 0.000 0.478 538 L N 4.725 126.004 121.223 0.092 0.000 2.325 538 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 538 L C 0.879 177.826 176.870 0.128 0.000 1.023 538 L CA -0.431 54.501 54.840 0.152 0.000 0.811 538 L CB 2.038 44.237 42.059 0.234 0.000 1.249 538 L HN 0.751 nan 8.230 nan 0.000 0.431 539 S N 1.333 117.114 115.700 0.135 0.000 2.559 539 S HA -0.058 4.412 4.470 -0.001 0.000 0.282 539 S C 0.713 175.381 174.600 0.113 0.000 1.336 539 S CA -0.060 58.204 58.200 0.107 0.000 1.037 539 S CB 0.800 64.055 63.200 0.093 0.000 0.853 539 S HN 0.741 nan 8.310 nan 0.000 0.523 540 Q N 0.845 120.688 119.800 0.072 0.000 2.119 540 Q HA -0.123 4.216 4.340 -0.001 0.000 0.201 540 Q C 1.975 178.008 176.000 0.056 0.000 0.972 540 Q CA 1.700 57.531 55.803 0.048 0.000 0.847 540 Q CB -0.167 28.590 28.738 0.033 0.000 0.903 540 Q HN 0.835 nan 8.270 nan 0.000 0.433 541 E N 0.270 120.521 120.200 0.086 0.000 2.051 541 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 541 E C 1.432 178.105 176.600 0.121 0.000 0.991 541 E CA 0.988 57.449 56.400 0.101 0.000 0.799 541 E CB -0.272 29.500 29.700 0.120 0.000 0.748 541 E HN 0.255 nan 8.360 nan 0.000 0.449 542 F N 1.305 121.246 119.950 -0.014 0.000 2.134 542 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 542 F C 2.133 177.898 175.800 -0.059 0.000 1.097 542 F CA 1.569 59.543 58.000 -0.043 0.000 1.264 542 F CB -0.692 38.291 39.000 -0.028 0.000 1.001 542 F HN -0.065 nan 8.300 nan 0.000 0.479 543 T N 0.176 114.663 114.554 -0.113 0.000 2.759 543 T HA -0.224 4.126 4.350 -0.001 0.000 0.269 543 T C 1.738 176.325 174.700 -0.188 0.000 1.042 543 T CA 1.913 63.891 62.100 -0.204 0.000 1.140 543 T CB -0.307 68.512 68.868 -0.081 0.000 0.864 543 T HN 0.375 nan 8.240 nan 0.000 0.455 544 E N 0.434 120.572 120.200 -0.102 0.000 2.077 544 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 544 E C 2.096 178.622 176.600 -0.125 0.000 0.989 544 E CA 0.758 57.111 56.400 -0.078 0.000 0.800 544 E CB -0.267 29.425 29.700 -0.014 0.000 0.746 544 E HN 0.207 nan 8.360 nan 0.000 0.452 545 L N 1.131 122.248 121.223 -0.177 0.000 2.012 545 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 545 L C 1.972 178.670 176.870 -0.287 0.000 1.073 545 L CA 1.684 56.362 54.840 -0.270 0.000 0.748 545 L CB -0.594 41.254 42.059 -0.352 0.000 0.891 545 L HN 0.179 nan 8.230 nan 0.000 0.431 546 L N -0.649 120.335 121.223 -0.398 0.000 2.013 546 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 546 L C 2.683 179.394 176.870 -0.265 0.000 1.073 546 L CA 1.978 56.582 54.840 -0.393 0.000 0.753 546 L CB -0.576 41.170 42.059 -0.522 0.000 0.890 546 L HN 0.340 nan 8.230 nan 0.000 0.432 547 K N -0.496 119.781 120.400 -0.205 0.000 2.097 547 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 547 K C 1.928 178.485 176.600 -0.072 0.000 1.050 547 K CA 0.957 57.161 56.287 -0.138 0.000 0.938 547 K CB -0.049 32.394 32.500 -0.095 0.000 0.718 547 K HN 0.087 nan 8.250 nan 0.000 0.442 548 V N 0.587 120.469 119.914 -0.054 0.000 2.970 548 V HA -0.109 4.011 4.120 -0.001 0.000 0.260 548 V C 1.637 177.734 176.094 0.006 0.000 1.100 548 V CA 1.269 63.576 62.300 0.013 0.000 1.122 548 V CB -0.199 31.617 31.823 -0.013 0.000 0.721 548 V HN 0.383 nan 8.190 nan 0.000 0.483 549 M N -0.079 119.477 119.600 -0.073 0.000 2.492 549 M HA 0.137 4.616 4.480 -0.001 0.000 0.262 549 M C 1.489 177.745 176.300 -0.074 0.000 1.090 549 M CA 1.377 56.632 55.300 -0.076 0.000 1.110 549 M CB 0.049 32.563 32.600 -0.144 0.000 1.407 549 M HN 0.538 nan 8.290 nan 0.000 0.470 550 I N -3.439 117.057 120.570 -0.124 0.000 3.877 550 I HA 0.203 4.372 4.170 -0.001 0.000 0.332 550 I C 0.519 176.683 176.117 0.078 0.000 1.525 550 I CA -0.603 60.602 61.300 -0.158 0.000 1.146 550 I CB -0.369 37.339 38.000 -0.486 0.000 1.137 550 I HN 0.010 nan 8.210 nan 0.000 0.424 551 H N 3.856 122.944 119.070 0.029 0.000 2.928 551 H HA 0.134 4.690 4.556 -0.001 0.000 0.338 551 H C -1.636 173.734 175.328 0.070 0.000 1.047 551 H CA -0.788 55.279 56.048 0.031 0.000 1.435 551 H CB 1.515 31.282 29.762 0.008 0.000 1.428 551 H HN 0.102 nan 8.280 nan 0.000 0.590 552 P HA -0.140 nan 4.420 nan 0.000 0.218 552 P C 0.222 177.599 177.300 0.129 0.000 1.148 552 P CA 1.153 64.223 63.100 -0.051 0.000 0.822 552 P CB 0.147 31.756 31.700 -0.152 0.000 0.784 553 D N 0.024 120.674 120.400 0.417 0.000 2.402 553 D HA 0.034 4.674 4.640 -0.001 0.000 0.235 553 D C -1.244 175.158 176.300 0.171 0.000 1.226 553 D CA -2.327 51.841 54.000 0.281 0.000 0.918 553 D CB 0.532 41.467 40.800 0.224 0.000 1.043 553 D HN 0.094 nan 8.370 nan 0.000 0.506 554 P HA -0.170 nan 4.420 nan 0.000 0.220 554 P C 0.763 178.035 177.300 -0.048 0.000 1.144 554 P CA 1.018 64.163 63.100 0.074 0.000 0.800 554 P CB 0.425 32.201 31.700 0.126 0.000 0.772 555 E N -0.514 119.597 120.200 -0.149 0.000 2.274 555 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 555 E C 2.067 178.572 176.600 -0.157 0.000 0.996 555 E CA 0.338 56.585 56.400 -0.255 0.000 0.840 555 E CB -0.154 29.373 29.700 -0.288 0.000 0.772 555 E HN 0.186 nan 8.360 nan 0.000 0.491 556 R N 1.075 121.483 120.500 -0.153 0.000 2.276 556 R HA 0.066 4.406 4.340 -0.001 0.000 0.203 556 R C 0.593 176.817 176.300 -0.127 0.000 1.017 556 R CA 0.283 56.249 56.100 -0.223 0.000 1.010 556 R CB 0.031 29.979 30.300 -0.585 0.000 0.900 556 R HN 0.150 nan 8.270 nan 0.000 0.469 557 R N 1.589 122.063 120.500 -0.044 0.000 2.459 557 R HA 0.260 4.599 4.340 -0.001 0.000 0.281 557 R C -2.221 174.081 176.300 0.004 0.000 1.050 557 R CA -1.767 54.337 56.100 0.007 0.000 1.055 557 R CB 0.113 30.451 30.300 0.063 0.000 1.045 557 R HN -0.069 nan 8.270 nan 0.000 0.495 558 P HA 0.027 nan 4.420 nan 0.000 0.284 558 P C -0.276 177.055 177.300 0.052 0.000 1.253 558 P CA -0.460 62.662 63.100 0.036 0.000 0.800 558 P CB 1.253 32.990 31.700 0.062 0.000 0.961 559 S N 1.744 117.478 115.700 0.056 0.000 2.592 559 S HA 0.118 4.587 4.470 -0.001 0.000 0.256 559 S C 1.618 176.276 174.600 0.097 0.000 1.369 559 S CA 0.208 58.462 58.200 0.089 0.000 0.984 559 S CB -0.244 63.006 63.200 0.084 0.000 0.919 559 S HN 0.549 nan 8.310 nan 0.000 0.576 560 A N 1.251 124.148 122.820 0.129 0.000 1.933 560 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 560 A C 2.211 179.827 177.584 0.054 0.000 1.175 560 A CA 1.680 53.752 52.037 0.059 0.000 0.628 560 A CB -0.872 18.105 19.000 -0.039 0.000 0.814 560 A HN 0.935 nan 8.150 nan 0.000 0.444 561 M N -0.332 119.311 119.600 0.071 0.000 2.086 561 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 561 M C 2.288 178.627 176.300 0.064 0.000 1.067 561 M CA 1.759 57.098 55.300 0.064 0.000 1.116 561 M CB -0.263 32.377 32.600 0.066 0.000 1.348 561 M HN 0.427 nan 8.290 nan 0.000 0.407 562 A N 0.480 123.341 122.820 0.068 0.000 1.877 562 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 562 A C 1.989 179.640 177.584 0.112 0.000 1.186 562 A CA 1.659 53.742 52.037 0.077 0.000 0.620 562 A CB -1.106 17.940 19.000 0.076 0.000 0.822 562 A HN 0.583 nan 8.150 nan 0.000 0.443 563 L N 0.574 121.854 121.223 0.095 0.000 1.997 563 L HA -0.195 4.145 4.340 -0.001 0.000 0.216 563 L C 2.537 179.464 176.870 0.095 0.000 1.074 563 L CA 2.810 57.700 54.840 0.084 0.000 0.763 563 L CB -0.635 41.446 42.059 0.036 0.000 0.890 563 L HN 0.469 nan 8.230 nan 0.000 0.434 564 V N -3.611 116.345 119.914 0.070 0.000 3.041 564 V HA -0.079 4.040 4.120 -0.001 0.000 0.260 564 V C 1.926 178.065 176.094 0.076 0.000 1.105 564 V CA 1.351 63.689 62.300 0.064 0.000 1.125 564 V CB -0.910 30.941 31.823 0.047 0.000 0.730 564 V HN 0.491 nan 8.190 nan 0.000 0.479 565 K N -0.352 120.098 120.400 0.083 0.000 2.387 565 K HA 0.171 4.491 4.320 -0.001 0.000 0.198 565 K C 0.546 177.187 176.600 0.068 0.000 1.022 565 K CA -0.278 56.046 56.287 0.062 0.000 1.128 565 K CB -0.082 32.441 32.500 0.038 0.000 0.853 565 K HN 0.556 nan 8.250 nan 0.000 0.523 566 H N 1.111 120.196 119.070 0.026 0.000 2.764 566 H HA -0.003 4.553 4.556 -0.001 0.000 0.341 566 H C 1.023 176.370 175.328 0.031 0.000 1.072 566 H CA 0.352 56.417 56.048 0.028 0.000 1.444 566 H CB 1.244 31.026 29.762 0.035 0.000 1.458 566 H HN 0.139 nan 8.280 nan 0.000 0.572 567 S N 3.273 118.932 115.700 -0.067 0.000 2.370 567 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 567 S C 2.235 176.926 174.600 0.151 0.000 1.033 567 S CA 1.252 59.470 58.200 0.030 0.000 1.011 567 S CB -0.673 62.499 63.200 -0.046 0.000 0.852 567 S HN 0.446 nan 8.310 nan 0.000 0.457 568 V N 2.150 122.266 119.914 0.336 0.000 2.546 568 V HA -0.105 4.015 4.120 -0.001 0.000 0.254 568 V C 2.108 178.289 176.094 0.146 0.000 1.076 568 V CA 1.484 63.931 62.300 0.244 0.000 1.087 568 V CB -0.949 31.041 31.823 0.279 0.000 0.674 568 V HN 0.527 nan 8.190 nan 0.000 0.470 569 L N -0.569 120.752 121.223 0.163 0.000 2.592 569 L HA 0.231 4.571 4.340 -0.001 0.000 0.227 569 L C 0.928 177.832 176.870 0.056 0.000 1.127 569 L CA -0.080 54.812 54.840 0.087 0.000 0.884 569 L CB -0.537 41.579 42.059 0.095 0.000 1.065 569 L HN 0.385 nan 8.230 nan 0.000 0.457 570 L N 0.000 121.258 121.223 0.058 0.000 2.949 570 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 570 L CA 0.000 54.861 54.840 0.035 0.000 0.813 570 L CB 0.000 42.077 42.059 0.031 0.000 0.961 570 L HN 0.000 nan 8.230 nan 0.000 0.502