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 2woz_1_A DATA FIRST_RESID 289 DATA SEQUENCE PGYLNDIPRH GMFVKDLILL VNDTAAVAYD PMENECYLTA LAEQIPRNHS DATA SEQUENCE SIVTQQNQVY VVGGLYVXXX XXXXPLQSYF FQLDNVSSEW VGLPPLPSAR DATA SEQUENCE CLFGLGEVDD KIYVVAGKDL QTEASLDSVL CYDPVAAKWS EVKNLPIKVY DATA SEQUENCE GHNVISHNGM IYCLGGKTDD KKCTNRVFIY NPKKGDWKDL APMKTPRSMF DATA SEQUENCE GVAIHKGKIV IAGGVTEDGL SASVEAFDLK TNKWEVMTEF PQERSSISLV DATA SEQUENCE SLAGSLYAIG GFAMIQXXXX EFAPTEVNDI WKYEDDKKEW AGMLKEIRYA DATA SEQUENCE SGASCLATRL NLFKLSKL 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 289 P HA 0.000 nan 4.420 nan 0.000 0.216 289 P C 0.000 177.141 177.300 -0.265 0.000 1.155 289 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 289 P CB 0.000 31.593 31.700 -0.178 0.000 0.726 290 G N -0.907 107.768 108.800 -0.208 0.000 2.563 290 G HA2 0.588 4.548 3.960 -0.001 0.000 0.283 290 G HA3 0.588 4.548 3.960 -0.001 0.000 0.283 290 G C -1.363 173.327 174.900 -0.349 0.000 1.309 290 G CA -0.252 44.743 45.100 -0.175 0.000 1.022 290 G HN 0.356 nan 8.290 nan 0.000 0.501 291 Y N -1.403 118.896 120.300 -0.002 0.000 2.499 291 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 291 Y C 1.218 177.117 175.900 -0.001 0.000 0.987 291 Y CA -0.871 57.228 58.100 -0.002 0.000 1.044 291 Y CB 2.225 40.684 38.460 -0.002 0.000 1.245 291 Y HN 0.246 nan 8.280 nan 0.000 0.461 292 L N 1.235 122.550 121.223 0.153 0.000 2.046 292 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 292 L C 0.021 176.940 176.870 0.082 0.000 1.077 292 L CA 1.426 56.319 54.840 0.089 0.000 0.747 292 L CB -0.107 41.991 42.059 0.065 0.000 0.896 292 L HN 0.667 nan 8.230 nan 0.000 0.432 293 N N -1.159 117.597 118.700 0.093 0.000 2.265 293 N HA 0.152 4.892 4.740 -0.001 0.000 0.300 293 N C -0.437 175.082 175.510 0.015 0.000 1.148 293 N CA -0.520 52.556 53.050 0.044 0.000 0.772 293 N CB 2.002 40.503 38.487 0.024 0.000 1.434 293 N HN -0.129 nan 8.380 nan 0.000 0.481 294 D N 0.287 120.677 120.400 -0.016 0.000 2.338 294 D HA 0.172 4.811 4.640 -0.001 0.000 0.224 294 D C 0.708 176.958 176.300 -0.083 0.000 0.967 294 D CA 0.815 54.779 54.000 -0.060 0.000 0.896 294 D CB 1.192 41.971 40.800 -0.035 0.000 1.028 294 D HN 0.590 nan 8.370 nan 0.000 0.493 295 I N -0.584 119.951 120.570 -0.058 0.000 2.730 295 I HA 0.517 4.686 4.170 -0.001 0.000 0.298 295 I C -2.711 173.378 176.117 -0.046 0.000 1.089 295 I CA -2.029 59.235 61.300 -0.059 0.000 1.041 295 I CB 2.403 40.366 38.000 -0.060 0.000 1.235 295 I HN -0.306 nan 8.210 nan 0.000 0.423 296 P HA 0.432 nan 4.420 nan 0.000 0.277 296 P C -1.111 176.171 177.300 -0.031 0.000 1.240 296 P CA -0.429 62.661 63.100 -0.018 0.000 0.798 296 P CB 0.931 32.634 31.700 0.004 0.000 0.979 297 R N 0.302 120.788 120.500 -0.023 0.000 2.532 297 R HA 0.350 4.689 4.340 -0.001 0.000 0.272 297 R C 0.251 176.584 176.300 0.055 0.000 1.032 297 R CA -0.669 55.405 56.100 -0.043 0.000 1.089 297 R CB 0.405 30.683 30.300 -0.037 0.000 1.098 297 R HN 0.590 nan 8.270 nan 0.000 0.526 298 H N -0.028 119.004 119.070 -0.063 0.000 2.800 298 H HA 0.104 4.659 4.556 -0.001 0.000 0.291 298 H C 0.727 175.982 175.328 -0.122 0.000 1.076 298 H CA -0.632 55.363 56.048 -0.088 0.000 1.452 298 H CB 0.930 30.647 29.762 -0.075 0.000 1.461 298 H HN 0.712 nan 8.280 nan 0.000 0.488 299 G N 2.580 111.344 108.800 -0.059 0.000 2.484 299 G HA2 0.075 4.035 3.960 -0.001 0.000 0.235 299 G HA3 0.075 4.035 3.960 -0.001 0.000 0.235 299 G C 0.446 175.169 174.900 -0.295 0.000 1.282 299 G CA -0.376 44.612 45.100 -0.187 0.000 0.857 299 G HN 0.750 nan 8.290 nan 0.000 0.571 300 M N 1.089 120.532 119.600 -0.261 0.000 2.504 300 M HA 0.279 4.758 4.480 -0.001 0.000 0.370 300 M C -0.273 175.979 176.300 -0.079 0.000 1.110 300 M CA -0.114 55.070 55.300 -0.193 0.000 0.938 300 M CB 0.400 32.977 32.600 -0.039 0.000 1.460 300 M HN 0.562 nan 8.290 nan 0.000 0.535 301 F N -0.099 119.840 119.950 -0.019 0.000 3.071 301 F HA -0.180 4.346 4.527 -0.001 0.000 0.295 301 F C -0.033 175.740 175.800 -0.046 0.000 0.919 301 F CA 0.074 58.051 58.000 -0.038 0.000 1.050 301 F CB -1.636 37.336 39.000 -0.047 0.000 1.040 301 F HN 0.231 nan 8.300 nan 0.000 0.692 302 V N 0.253 120.205 119.914 0.062 0.000 2.495 302 V HA 0.778 4.898 4.120 -0.001 0.000 0.298 302 V C -0.285 175.818 176.094 0.016 0.000 1.031 302 V CA -0.673 61.647 62.300 0.033 0.000 0.871 302 V CB 2.096 33.933 31.823 0.022 0.000 0.988 302 V HN 0.126 nan 8.190 nan 0.000 0.432 303 K N 4.128 124.532 120.400 0.006 0.000 2.426 303 K HA 0.433 4.752 4.320 -0.001 0.000 0.254 303 K C -1.205 175.400 176.600 0.009 0.000 0.936 303 K CA -0.506 55.784 56.287 0.004 0.000 0.801 303 K CB 1.904 34.399 32.500 -0.008 0.000 1.139 303 K HN 0.823 nan 8.250 nan 0.000 0.424 304 D N 4.259 124.671 120.400 0.020 0.000 2.389 304 D HA 0.091 4.731 4.640 -0.001 0.000 0.263 304 D C 0.123 176.430 176.300 0.012 0.000 1.255 304 D CA 0.507 54.526 54.000 0.030 0.000 0.914 304 D CB 0.625 41.453 40.800 0.048 0.000 1.116 304 D HN 0.231 nan 8.370 nan 0.000 0.502 305 L N 2.024 123.257 121.223 0.017 0.000 2.350 305 L HA 0.483 4.823 4.340 -0.001 0.000 0.260 305 L C 0.160 177.052 176.870 0.036 0.000 1.015 305 L CA -1.111 53.732 54.840 0.006 0.000 0.821 305 L CB 2.174 44.248 42.059 0.025 0.000 1.370 305 L HN 0.126 nan 8.230 nan 0.000 0.416 306 I N 3.061 123.657 120.570 0.045 0.000 2.337 306 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 306 I C -0.367 175.840 176.117 0.149 0.000 1.046 306 I CA -0.186 61.183 61.300 0.115 0.000 1.324 306 I CB 1.002 39.104 38.000 0.171 0.000 1.409 306 I HN 0.283 nan 8.210 nan 0.000 0.494 307 L N 8.155 129.457 121.223 0.131 0.000 2.264 307 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 307 L C -0.768 176.189 176.870 0.145 0.000 1.044 307 L CA -0.627 54.291 54.840 0.129 0.000 0.807 307 L CB 1.105 43.236 42.059 0.120 0.000 1.192 307 L HN 0.560 nan 8.230 nan 0.000 0.425 308 L N 6.669 127.973 121.223 0.134 0.000 2.277 308 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 308 L C -0.146 176.812 176.870 0.147 0.000 1.028 308 L CA -0.555 54.365 54.840 0.133 0.000 0.835 308 L CB 1.602 43.726 42.059 0.109 0.000 1.215 308 L HN 0.358 nan 8.230 nan 0.000 0.425 309 V N 3.529 123.552 119.914 0.182 0.000 2.384 309 V HA 0.650 4.769 4.120 -0.001 0.000 0.287 309 V C -0.660 175.550 176.094 0.194 0.000 1.020 309 V CA -0.089 62.315 62.300 0.174 0.000 0.850 309 V CB 1.422 33.362 31.823 0.194 0.000 0.987 309 V HN 0.929 nan 8.190 nan 0.000 0.436 310 N N 3.864 122.633 118.700 0.115 0.000 3.201 310 N HA 0.441 5.180 4.740 -0.001 0.000 0.344 310 N C 0.417 175.919 175.510 -0.013 0.000 1.465 310 N CA -0.066 53.060 53.050 0.127 0.000 0.731 310 N CB 0.510 39.063 38.487 0.110 0.000 1.677 310 N HN 0.550 nan 8.380 nan 0.000 0.631 311 D N -2.101 118.294 120.400 -0.008 0.000 2.363 311 D HA -0.071 4.569 4.640 -0.001 0.000 0.226 311 D C 0.943 177.198 176.300 -0.073 0.000 1.020 311 D CA 1.166 55.117 54.000 -0.082 0.000 0.892 311 D CB -0.425 40.350 40.800 -0.042 0.000 0.900 311 D HN 0.686 nan 8.370 nan 0.000 0.531 312 T N -2.955 111.585 114.554 -0.023 0.000 3.071 312 T HA 0.520 4.870 4.350 -0.001 0.000 0.239 312 T C 0.771 175.478 174.700 0.012 0.000 0.997 312 T CA 0.503 62.601 62.100 -0.002 0.000 1.134 312 T CB 0.402 69.290 68.868 0.032 0.000 0.928 312 T HN 0.266 nan 8.240 nan 0.000 0.453 313 A N 0.180 123.024 122.820 0.040 0.000 2.610 313 A HA 0.824 5.144 4.320 -0.001 0.000 0.291 313 A C -1.274 176.367 177.584 0.095 0.000 1.086 313 A CA -0.613 51.464 52.037 0.068 0.000 0.677 313 A CB 0.834 19.865 19.000 0.053 0.000 1.278 313 A HN 0.930 nan 8.150 nan 0.000 0.414 314 A N 0.783 123.687 122.820 0.140 0.000 2.280 314 A HA 0.610 4.930 4.320 -0.001 0.000 0.320 314 A C -0.678 176.938 177.584 0.052 0.000 1.366 314 A CA -0.339 51.788 52.037 0.150 0.000 0.938 314 A CB 0.002 19.159 19.000 0.263 0.000 1.157 314 A HN 1.268 nan 8.150 nan 0.000 0.536 315 V N 2.639 122.561 119.914 0.013 0.000 2.398 315 V HA 0.582 4.702 4.120 -0.001 0.000 0.286 315 V C 0.703 176.805 176.094 0.014 0.000 1.026 315 V CA -0.357 61.892 62.300 -0.085 0.000 0.868 315 V CB 1.449 33.061 31.823 -0.351 0.000 0.982 315 V HN 1.041 nan 8.190 nan 0.000 0.443 316 A N 5.174 128.024 122.820 0.051 0.000 2.366 316 A HA 0.658 4.978 4.320 -0.001 0.000 0.272 316 A C -1.036 176.665 177.584 0.196 0.000 1.135 316 A CA -0.163 51.949 52.037 0.123 0.000 0.804 316 A CB 0.193 19.267 19.000 0.123 0.000 1.064 316 A HN 0.946 nan 8.150 nan 0.000 0.499 317 Y N 1.896 122.219 120.300 0.038 0.000 2.406 317 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 317 Y C -1.089 174.817 175.900 0.011 0.000 0.975 317 Y CA -1.258 56.855 58.100 0.022 0.000 1.056 317 Y CB 1.887 40.355 38.460 0.013 0.000 1.210 317 Y HN 0.607 nan 8.280 nan 0.000 0.448 318 D N 8.762 128.891 120.400 -0.452 0.000 2.473 318 D HA 0.301 4.941 4.640 -0.001 0.000 0.226 318 D C -1.996 173.822 176.300 -0.803 0.000 1.089 318 D CA -2.521 51.203 54.000 -0.461 0.000 0.883 318 D CB 1.864 42.583 40.800 -0.134 0.000 1.029 318 D HN 0.396 nan 8.370 nan 0.000 0.517 319 P HA -0.121 nan 4.420 nan 0.000 0.220 319 P C 1.521 178.700 177.300 -0.201 0.000 1.148 319 P CA 0.663 63.350 63.100 -0.688 0.000 0.803 319 P CB 0.362 31.758 31.700 -0.506 0.000 0.782 320 M N -0.442 119.077 119.600 -0.136 0.000 2.288 320 M HA -0.014 4.465 4.480 -0.001 0.000 0.266 320 M C 1.563 177.847 176.300 -0.026 0.000 1.072 320 M CA 1.403 56.693 55.300 -0.017 0.000 1.132 320 M CB -1.155 31.461 32.600 0.026 0.000 1.386 320 M HN -0.053 nan 8.290 nan 0.000 0.432 321 E N -0.254 119.910 120.200 -0.061 0.000 2.479 321 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 321 E C 0.186 176.765 176.600 -0.035 0.000 1.049 321 E CA -0.127 56.255 56.400 -0.030 0.000 0.870 321 E CB -0.525 29.172 29.700 -0.005 0.000 0.944 321 E HN 0.536 nan 8.360 nan 0.000 0.492 322 N N 2.009 120.669 118.700 -0.066 0.000 2.716 322 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 322 N C -0.857 174.676 175.510 0.039 0.000 1.033 322 N CA 0.649 53.712 53.050 0.020 0.000 0.727 322 N CB -0.540 37.984 38.487 0.061 0.000 0.950 322 N HN 0.408 nan 8.380 nan 0.000 0.541 323 E N -0.596 119.588 120.200 -0.027 0.000 2.317 323 E HA 0.626 4.975 4.350 -0.001 0.000 0.270 323 E C -0.976 175.582 176.600 -0.069 0.000 0.885 323 E CA -0.963 55.398 56.400 -0.064 0.000 0.760 323 E CB 1.778 31.394 29.700 -0.141 0.000 1.227 323 E HN 0.196 nan 8.360 nan 0.000 0.434 324 C N 1.508 120.698 119.300 -0.183 0.000 2.614 324 C HA 0.670 5.129 4.460 -0.001 0.000 0.320 324 C C -1.086 173.604 174.990 -0.500 0.000 1.200 324 C CA -0.454 58.465 59.018 -0.166 0.000 1.700 324 C CB 0.139 27.830 27.740 -0.082 0.000 2.275 324 C HN 0.756 nan 8.230 nan 0.000 0.492 325 Y N 0.316 120.573 120.300 -0.072 0.000 2.581 325 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 325 Y C -0.315 175.509 175.900 -0.127 0.000 1.036 325 Y CA -1.039 57.012 58.100 -0.082 0.000 1.042 325 Y CB 1.149 39.578 38.460 -0.051 0.000 1.289 325 Y HN 0.479 nan 8.280 nan 0.000 0.471 326 L N 1.529 122.787 121.223 0.059 0.000 2.290 326 L HA 0.315 4.655 4.340 -0.001 0.000 0.284 326 L C 0.972 177.846 176.870 0.007 0.000 1.078 326 L CA 0.540 55.374 54.840 -0.009 0.000 0.815 326 L CB 1.032 43.080 42.059 -0.019 0.000 1.162 326 L HN 0.919 nan 8.230 nan 0.000 0.435 327 T N 2.587 117.134 114.554 -0.011 0.000 2.953 327 T HA 0.536 4.885 4.350 -0.001 0.000 0.247 327 T C 0.455 175.108 174.700 -0.078 0.000 1.029 327 T CA 0.541 62.614 62.100 -0.045 0.000 1.144 327 T CB 0.088 68.927 68.868 -0.048 0.000 0.870 327 T HN 0.814 nan 8.240 nan 0.000 0.446 328 A N 0.428 123.222 122.820 -0.042 0.000 2.589 328 A HA 0.655 4.975 4.320 -0.001 0.000 0.296 328 A C -0.923 176.710 177.584 0.081 0.000 1.062 328 A CA -0.913 51.099 52.037 -0.043 0.000 0.686 328 A CB 0.847 19.715 19.000 -0.221 0.000 1.282 328 A HN 0.440 nan 8.150 nan 0.000 0.404 329 L N 0.716 121.986 121.223 0.077 0.000 2.467 329 L HA 0.448 4.788 4.340 -0.001 0.000 0.270 329 L C 1.026 178.021 176.870 0.208 0.000 1.205 329 L CA 0.375 55.276 54.840 0.101 0.000 0.828 329 L CB 1.096 43.185 42.059 0.050 0.000 1.101 329 L HN 0.996 nan 8.230 nan 0.000 0.479 330 A N 0.721 123.580 122.820 0.064 0.000 2.709 330 A HA 0.152 4.472 4.320 -0.001 0.000 0.241 330 A C 1.102 178.526 177.584 -0.266 0.000 0.879 330 A CA -0.326 51.627 52.037 -0.139 0.000 1.120 330 A CB -0.208 18.710 19.000 -0.137 0.000 1.226 330 A HN 0.881 nan 8.150 nan 0.000 0.468 331 E N -0.041 120.060 120.200 -0.165 0.000 2.204 331 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 331 E C 1.076 177.540 176.600 -0.227 0.000 0.990 331 E CA 1.696 58.005 56.400 -0.152 0.000 0.821 331 E CB -0.296 29.355 29.700 -0.082 0.000 0.750 331 E HN 0.663 nan 8.360 nan 0.000 0.477 332 Q N 0.517 120.107 119.800 -0.350 0.000 2.425 332 Q HA 0.180 4.520 4.340 -0.001 0.000 0.204 332 Q C 0.225 175.821 176.000 -0.673 0.000 0.933 332 Q CA 0.243 55.782 55.803 -0.439 0.000 0.939 332 Q CB 0.302 28.777 28.738 -0.438 0.000 1.044 332 Q HN 0.245 nan 8.270 nan 0.000 0.513 333 I N 3.564 123.666 120.570 -0.780 0.000 2.452 333 I HA 0.155 4.324 4.170 -0.001 0.000 0.287 333 I C -2.205 173.670 176.117 -0.403 0.000 1.079 333 I CA -2.776 58.025 61.300 -0.832 0.000 1.387 333 I CB 0.148 37.523 38.000 -1.042 0.000 1.404 333 I HN -0.043 nan 8.210 nan 0.000 0.522 334 P HA 0.074 nan 4.420 nan 0.000 0.268 334 P C 0.762 178.133 177.300 0.118 0.000 1.204 334 P CA -0.345 62.767 63.100 0.021 0.000 0.768 334 P CB 0.318 32.140 31.700 0.204 0.000 0.842 335 R N 2.446 123.008 120.500 0.105 0.000 2.103 335 R HA -0.104 4.235 4.340 -0.001 0.000 0.242 335 R C -0.073 176.316 176.300 0.150 0.000 1.142 335 R CA 1.634 57.812 56.100 0.131 0.000 0.960 335 R CB -1.573 28.768 30.300 0.068 0.000 0.858 335 R HN 0.394 nan 8.270 nan 0.000 0.439 336 N N 2.261 121.029 118.700 0.114 0.000 2.420 336 N HA 0.158 4.897 4.740 -0.001 0.000 0.249 336 N C -0.658 174.925 175.510 0.121 0.000 1.033 336 N CA -0.239 52.835 53.050 0.040 0.000 0.944 336 N CB 0.928 39.422 38.487 0.012 0.000 1.113 336 N HN 0.551 nan 8.380 nan 0.000 0.502 337 H N -1.903 117.177 119.070 0.017 0.000 3.014 337 H HA 0.632 5.187 4.556 -0.001 0.000 0.337 337 H C -1.275 174.071 175.328 0.030 0.000 1.320 337 H CA -0.867 55.228 56.048 0.078 0.000 1.128 337 H CB 0.720 30.543 29.762 0.103 0.000 1.862 337 H HN 0.115 nan 8.280 nan 0.000 0.536 338 S N 0.436 116.275 115.700 0.233 0.000 2.607 338 S HA 0.733 5.203 4.470 -0.001 0.000 0.303 338 S C -0.818 174.046 174.600 0.440 0.000 1.086 338 S CA -0.748 57.572 58.200 0.201 0.000 0.995 338 S CB 1.709 65.009 63.200 0.167 0.000 1.084 338 S HN 0.688 nan 8.310 nan 0.000 0.507 339 S N 0.849 116.761 115.700 0.354 0.000 2.569 339 S HA 0.843 5.313 4.470 -0.001 0.000 0.280 339 S C -1.454 173.347 174.600 0.335 0.000 1.111 339 S CA -0.614 57.816 58.200 0.383 0.000 0.887 339 S CB 0.938 64.350 63.200 0.354 0.000 1.095 339 S HN 0.649 nan 8.310 nan 0.000 0.476 340 I N 2.478 123.266 120.570 0.363 0.000 2.787 340 I HA 0.565 4.735 4.170 -0.001 0.000 0.294 340 I C -1.796 174.525 176.117 0.339 0.000 1.365 340 I CA -0.623 60.876 61.300 0.332 0.000 1.029 340 I CB 1.891 40.099 38.000 0.346 0.000 1.313 340 I HN 0.452 nan 8.210 nan 0.000 0.431 341 V N 4.832 124.912 119.914 0.276 0.000 2.495 341 V HA 0.424 4.543 4.120 -0.001 0.000 0.298 341 V C 0.314 176.555 176.094 0.245 0.000 1.031 341 V CA -0.609 61.840 62.300 0.248 0.000 0.871 341 V CB 1.568 33.497 31.823 0.177 0.000 0.988 341 V HN 0.763 nan 8.190 nan 0.000 0.432 342 T N 3.714 118.426 114.554 0.264 0.000 2.926 342 T HA 0.132 4.482 4.350 -0.001 0.000 0.307 342 T C 1.079 175.877 174.700 0.163 0.000 1.059 342 T CA 0.394 62.629 62.100 0.224 0.000 1.122 342 T CB 0.453 69.482 68.868 0.268 0.000 0.972 342 T HN 0.919 nan 8.240 nan 0.000 0.545 343 Q N 0.897 120.781 119.800 0.140 0.000 2.616 343 Q HA -0.349 3.990 4.340 -0.001 0.000 0.446 343 Q C 1.052 177.106 176.000 0.091 0.000 0.974 343 Q CA 1.996 57.865 55.803 0.111 0.000 0.987 343 Q CB -0.868 27.931 28.738 0.102 0.000 1.560 343 Q HN 0.755 nan 8.270 nan 0.000 1.057 344 Q N 0.624 120.480 119.800 0.093 0.000 2.967 344 Q HA 0.007 4.346 4.340 -0.001 0.000 0.201 344 Q C 0.019 176.062 176.000 0.071 0.000 1.148 344 Q CA 0.254 56.101 55.803 0.073 0.000 1.177 344 Q CB 0.270 29.056 28.738 0.080 0.000 1.323 344 Q HN 0.297 nan 8.270 nan 0.000 0.676 345 N N 1.714 120.439 118.700 0.042 0.000 2.714 345 N HA 0.061 4.801 4.740 -0.001 0.000 0.298 345 N C -1.167 174.348 175.510 0.008 0.000 1.298 345 N CA 0.071 53.140 53.050 0.031 0.000 1.007 345 N CB 0.641 39.134 38.487 0.010 0.000 1.318 345 N HN 0.312 nan 8.380 nan 0.000 0.516 346 Q N 0.851 120.677 119.800 0.043 0.000 2.331 346 Q HA 0.297 4.636 4.340 -0.001 0.000 0.257 346 Q C -0.003 175.988 176.000 -0.014 0.000 0.957 346 Q CA -0.431 55.349 55.803 -0.039 0.000 0.923 346 Q CB 2.043 30.786 28.738 0.009 0.000 1.212 346 Q HN -0.003 nan 8.270 nan 0.000 0.443 347 V N 4.648 124.487 119.914 -0.126 0.000 2.432 347 V HA 0.251 4.371 4.120 -0.001 0.000 0.271 347 V C -0.532 175.535 176.094 -0.046 0.000 1.046 347 V CA -0.373 61.938 62.300 0.018 0.000 0.945 347 V CB -0.125 31.714 31.823 0.026 0.000 0.992 347 V HN 0.544 nan 8.190 nan 0.000 0.471 348 Y N 2.970 123.419 120.300 0.250 0.000 2.446 348 Y HA 0.681 5.230 4.550 -0.001 0.000 0.338 348 Y C 0.063 176.189 175.900 0.376 0.000 1.055 348 Y CA -0.844 57.426 58.100 0.283 0.000 1.101 348 Y CB 2.129 40.774 38.460 0.309 0.000 1.221 348 Y HN 0.330 nan 8.280 nan 0.000 0.460 349 V N 3.636 123.870 119.914 0.533 0.000 2.540 349 V HA 0.553 4.672 4.120 -0.001 0.000 0.302 349 V C -0.935 175.509 176.094 0.584 0.000 1.035 349 V CA -0.859 61.709 62.300 0.446 0.000 0.873 349 V CB 1.917 33.798 31.823 0.097 0.000 0.992 349 V HN 0.520 nan 8.190 nan 0.000 0.428 350 V N 3.737 124.001 119.914 0.582 0.000 2.540 350 V HA 1.033 5.153 4.120 -0.001 0.000 0.302 350 V C 0.438 176.884 176.094 0.587 0.000 1.035 350 V CA 0.266 62.893 62.300 0.546 0.000 0.873 350 V CB 1.309 33.350 31.823 0.362 0.000 0.992 350 V HN 1.160 nan 8.190 nan 0.000 0.428 351 G N 1.974 111.066 108.800 0.486 0.000 2.320 351 G HA2 0.664 4.624 3.960 -0.001 0.000 0.296 351 G HA3 0.664 4.624 3.960 -0.001 0.000 0.296 351 G C -0.115 175.015 174.900 0.384 0.000 1.306 351 G CA 0.420 45.797 45.100 0.462 0.000 0.836 351 G HN 1.683 nan 8.290 nan 0.000 0.517 352 G N -1.210 107.775 108.800 0.308 0.000 2.569 352 G HA2 0.299 4.259 3.960 -0.001 0.000 0.259 352 G HA3 0.299 4.259 3.960 -0.001 0.000 0.259 352 G C -0.294 174.712 174.900 0.177 0.000 1.263 352 G CA 0.584 45.861 45.100 0.295 0.000 0.928 352 G HN 2.164 nan 8.290 nan 0.000 0.572 353 L N -0.852 120.452 121.223 0.136 0.000 2.982 353 L HA 0.524 4.863 4.340 -0.001 0.000 0.262 353 L C 0.319 177.174 176.870 -0.025 0.000 0.932 353 L CA -0.230 54.590 54.840 -0.034 0.000 1.058 353 L CB 0.969 43.062 42.059 0.057 0.000 1.665 353 L HN 1.382 nan 8.230 nan 0.000 0.499 354 Y N 5.542 125.560 120.300 -0.470 0.000 2.610 354 Y HA 0.552 5.101 4.550 -0.000 0.000 0.234 354 Y C 0.566 175.977 175.900 -0.816 0.000 1.050 354 Y CA 0.915 58.687 58.100 -0.546 0.000 1.381 354 Y CB -0.843 37.466 38.460 -0.251 0.000 1.187 354 Y HN 0.252 nan 8.280 nan 0.000 0.495 364 L N 0.647 121.689 121.223 -0.301 0.000 2.975 364 L HA -0.209 4.131 4.340 -0.001 0.000 0.628 364 L C -1.125 175.709 176.870 -0.060 0.000 1.006 364 L CA 1.330 55.993 54.840 -0.295 0.000 1.321 364 L CB -0.780 41.134 42.059 -0.241 0.000 1.705 364 L HN 0.472 nan 8.230 nan 0.000 0.822 365 Q N 1.877 121.756 119.800 0.131 0.000 3.146 365 Q HA 0.707 5.046 4.340 -0.001 0.000 0.318 365 Q C -0.831 175.115 176.000 -0.090 0.000 0.992 365 Q CA -0.707 55.109 55.803 0.021 0.000 0.809 365 Q CB 1.993 30.751 28.738 0.034 0.000 1.490 365 Q HN 0.625 nan 8.270 nan 0.000 0.493 366 S N -0.569 115.015 115.700 -0.193 0.000 2.542 366 S HA 0.510 4.980 4.470 -0.001 0.000 0.293 366 S C -1.471 172.999 174.600 -0.216 0.000 1.089 366 S CA -0.596 57.490 58.200 -0.191 0.000 0.961 366 S CB 0.536 63.668 63.200 -0.113 0.000 1.062 366 S HN 0.327 nan 8.310 nan 0.000 0.483 367 Y N 1.592 121.890 120.300 -0.005 0.000 2.457 367 Y HA 0.354 4.903 4.550 -0.001 0.000 0.341 367 Y C -0.094 175.837 175.900 0.051 0.000 1.240 367 Y CA 0.162 58.217 58.100 -0.076 0.000 1.437 367 Y CB 0.460 38.893 38.460 -0.046 0.000 1.328 367 Y HN 0.519 nan 8.280 nan 0.000 0.588 368 F N 3.649 123.533 119.950 -0.110 0.000 2.562 368 F HA 0.538 5.064 4.527 -0.000 0.000 0.319 368 F C -1.917 173.761 175.800 -0.203 0.000 1.154 368 F CA -2.052 55.946 58.000 -0.004 0.000 0.931 368 F CB 0.487 39.560 39.000 0.121 0.000 1.198 368 F HN 0.287 nan 8.300 nan 0.000 0.444 369 F N 3.860 123.762 119.950 -0.080 0.000 2.546 369 F HA 0.545 5.071 4.527 -0.001 0.000 0.320 369 F C -0.318 175.373 175.800 -0.181 0.000 1.076 369 F CA -0.697 57.241 58.000 -0.102 0.000 0.928 369 F CB 2.153 41.165 39.000 0.020 0.000 1.189 369 F HN 0.382 nan 8.300 nan 0.000 0.465 370 Q N 2.850 122.679 119.800 0.048 0.000 2.353 370 Q HA 0.431 4.770 4.340 -0.001 0.000 0.268 370 Q C -1.478 174.466 176.000 -0.094 0.000 1.045 370 Q CA -0.848 54.829 55.803 -0.210 0.000 0.811 370 Q CB 2.405 30.843 28.738 -0.501 0.000 1.305 370 Q HN 0.725 nan 8.270 nan 0.000 0.447 371 L N 3.612 124.620 121.223 -0.358 0.000 2.360 371 L HA 0.179 4.519 4.340 -0.001 0.000 0.276 371 L C -0.576 176.021 176.870 -0.455 0.000 1.121 371 L CA 0.146 54.534 54.840 -0.752 0.000 0.845 371 L CB 0.752 42.173 42.059 -1.062 0.000 1.143 371 L HN 0.744 nan 8.230 nan 0.000 0.452 372 D N 3.474 123.651 120.400 -0.372 0.000 2.365 372 D HA 0.065 4.705 4.640 -0.001 0.000 0.237 372 D C 0.995 177.148 176.300 -0.246 0.000 1.190 372 D CA -0.242 53.614 54.000 -0.241 0.000 0.867 372 D CB 0.738 41.441 40.800 -0.160 0.000 1.050 372 D HN 0.405 nan 8.370 nan 0.000 0.491 373 N N 2.842 121.416 118.700 -0.210 0.000 2.289 373 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 373 N C 1.585 177.013 175.510 -0.138 0.000 1.016 373 N CA 0.406 53.348 53.050 -0.180 0.000 0.872 373 N CB 0.129 38.532 38.487 -0.139 0.000 0.973 373 N HN 0.304 nan 8.380 nan 0.000 0.433 374 V N 0.689 120.534 119.914 -0.115 0.000 2.323 374 V HA -0.125 3.994 4.120 -0.001 0.000 0.244 374 V C 2.179 178.218 176.094 -0.092 0.000 1.041 374 V CA 1.995 64.243 62.300 -0.088 0.000 1.025 374 V CB -0.387 31.396 31.823 -0.067 0.000 0.656 374 V HN 0.444 nan 8.190 nan 0.000 0.451 375 S N -1.648 113.990 115.700 -0.104 0.000 2.524 375 S HA 0.004 4.474 4.470 -0.001 0.000 0.216 375 S C 1.063 175.590 174.600 -0.122 0.000 0.987 375 S CA 0.631 58.774 58.200 -0.095 0.000 0.909 375 S CB 0.408 63.561 63.200 -0.078 0.000 0.781 375 S HN 0.527 nan 8.310 nan 0.000 0.521 376 S N 0.722 116.317 115.700 -0.176 0.000 3.476 376 S HA -0.164 4.306 4.470 -0.001 0.000 0.309 376 S C -0.195 174.248 174.600 -0.262 0.000 1.222 376 S CA 1.004 59.063 58.200 -0.236 0.000 0.922 376 S CB -1.847 61.253 63.200 -0.166 0.000 1.023 376 S HN 0.825 nan 8.310 nan 0.000 0.591 377 E N -0.637 119.430 120.200 -0.221 0.000 2.242 377 E HA 0.330 4.679 4.350 -0.001 0.000 0.275 377 E C -0.351 176.124 176.600 -0.207 0.000 1.002 377 E CA -0.658 55.652 56.400 -0.150 0.000 0.841 377 E CB 0.690 30.358 29.700 -0.053 0.000 1.109 377 E HN 0.380 nan 8.360 nan 0.000 0.394 378 W N 1.751 122.998 121.300 -0.087 0.000 2.287 378 W HA 0.249 4.909 4.660 0.000 0.000 0.313 378 W C -0.402 176.142 176.519 0.042 0.000 1.267 378 W CA -0.458 56.843 57.345 -0.074 0.000 1.201 378 W CB 0.727 30.045 29.460 -0.238 0.000 1.196 378 W HN 0.147 nan 8.180 nan 0.000 0.536 379 V N 4.024 124.101 119.914 0.272 0.000 2.407 379 V HA 0.497 4.617 4.120 -0.001 0.000 0.278 379 V C 0.753 176.987 176.094 0.233 0.000 1.037 379 V CA -0.909 61.500 62.300 0.182 0.000 0.900 379 V CB 0.760 32.605 31.823 0.038 0.000 0.983 379 V HN 0.683 nan 8.190 nan 0.000 0.459 380 G N 4.755 113.641 108.800 0.144 0.000 2.378 380 G HA2 0.485 4.444 3.960 -0.001 0.000 0.255 380 G HA3 0.485 4.444 3.960 -0.001 0.000 0.255 380 G C -0.850 174.005 174.900 -0.074 0.000 1.270 380 G CA -0.072 44.972 45.100 -0.092 0.000 0.876 380 G HN 0.396 nan 8.290 nan 0.000 0.521 381 L N 2.938 124.083 121.223 -0.130 0.000 2.279 381 L HA 0.531 4.871 4.340 -0.001 0.000 0.262 381 L C -2.081 174.890 176.870 0.168 0.000 1.019 381 L CA -2.196 52.638 54.840 -0.010 0.000 0.823 381 L CB 1.980 43.895 42.059 -0.240 0.000 1.358 381 L HN 0.270 nan 8.230 nan 0.000 0.432 382 P HA 0.024 nan 4.420 nan 0.000 0.256 382 P C -2.456 175.151 177.300 0.512 0.000 1.173 382 P CA -0.388 62.937 63.100 0.374 0.000 0.768 382 P CB -0.433 31.551 31.700 0.473 0.000 0.758 383 P HA 0.001 nan 4.420 nan 0.000 0.272 383 P C -0.009 177.180 177.300 -0.185 0.000 1.223 383 P CA -0.148 62.993 63.100 0.068 0.000 0.784 383 P CB 0.742 32.387 31.700 -0.092 0.000 0.923 384 L N 4.873 125.810 121.223 -0.478 0.000 2.562 384 L HA 0.006 4.346 4.340 -0.001 0.000 0.271 384 L C -1.254 175.259 176.870 -0.595 0.000 1.167 384 L CA -1.270 52.968 54.840 -1.004 0.000 0.917 384 L CB 0.420 41.950 42.059 -0.882 0.000 1.187 384 L HN 0.256 nan 8.230 nan 0.000 0.482 385 P HA -0.111 nan 4.420 nan 0.000 0.222 385 P C 0.157 177.319 177.300 -0.230 0.000 1.142 385 P CA 0.897 63.826 63.100 -0.285 0.000 0.788 385 P CB 0.270 31.831 31.700 -0.232 0.000 0.767 386 S N -0.967 114.553 115.700 -0.300 0.000 2.482 386 S HA 0.682 5.152 4.470 -0.001 0.000 0.303 386 S C -0.612 173.866 174.600 -0.203 0.000 1.091 386 S CA -0.872 57.195 58.200 -0.221 0.000 1.057 386 S CB 0.733 63.791 63.200 -0.237 0.000 1.031 386 S HN 0.015 nan 8.310 nan 0.000 0.485 387 A N 4.781 127.524 122.820 -0.127 0.000 2.302 387 A HA 0.726 5.045 4.320 -0.001 0.000 0.295 387 A C 0.194 177.746 177.584 -0.053 0.000 1.235 387 A CA -0.487 51.499 52.037 -0.084 0.000 0.876 387 A CB 0.139 19.102 19.000 -0.061 0.000 1.133 387 A HN 0.867 nan 8.150 nan 0.000 0.533 388 R N 1.464 121.964 120.500 -0.001 0.000 2.629 388 R HA 0.561 4.901 4.340 -0.001 0.000 0.266 388 R C -1.141 175.336 176.300 0.295 0.000 1.051 388 R CA -0.385 55.763 56.100 0.079 0.000 0.895 388 R CB 1.590 31.875 30.300 -0.026 0.000 1.246 388 R HN 1.135 nan 8.270 nan 0.000 0.459 389 C N 1.422 120.873 119.300 0.252 0.000 3.044 389 C HA 0.631 5.090 4.460 -0.001 0.000 0.315 389 C C 0.565 175.565 174.990 0.017 0.000 1.320 389 C CA -0.895 58.200 59.018 0.128 0.000 1.582 389 C CB 0.534 28.266 27.740 -0.013 0.000 2.039 389 C HN 1.070 nan 8.230 nan 0.000 0.466 390 L N 0.732 121.791 121.223 -0.274 0.000 3.678 390 L HA -0.196 4.144 4.340 -0.001 0.000 0.425 390 L C 0.019 176.829 176.870 -0.101 0.000 1.240 390 L CA 0.695 55.414 54.840 -0.202 0.000 0.876 390 L CB -2.328 39.744 42.059 0.022 0.000 1.766 390 L HN 0.846 nan 8.230 nan 0.000 0.917 391 F N -1.444 118.481 119.950 -0.043 0.000 2.452 391 F HA 0.931 5.458 4.527 -0.001 0.000 0.353 391 F C 0.983 176.643 175.800 -0.233 0.000 1.089 391 F CA -0.434 57.550 58.000 -0.027 0.000 1.080 391 F CB 0.479 39.511 39.000 0.053 0.000 1.399 391 F HN -0.144 nan 8.300 nan 0.000 0.492 392 G N 0.124 109.081 108.800 0.261 0.000 2.498 392 G HA2 0.656 4.615 3.960 -0.001 0.000 0.312 392 G HA3 0.656 4.615 3.960 -0.001 0.000 0.312 392 G C -2.054 173.091 174.900 0.409 0.000 1.230 392 G CA -1.003 44.211 45.100 0.190 0.000 0.968 392 G HN 0.719 nan 8.290 nan 0.000 0.481 393 L N 1.071 122.495 121.223 0.334 0.000 2.376 393 L HA 0.683 5.023 4.340 -0.001 0.000 0.275 393 L C 0.563 177.617 176.870 0.308 0.000 0.987 393 L CA -0.628 54.422 54.840 0.349 0.000 0.828 393 L CB 2.038 44.321 42.059 0.374 0.000 1.249 393 L HN 0.757 nan 8.230 nan 0.000 0.409 394 G N 1.896 110.891 108.800 0.324 0.000 3.042 394 G HA2 0.678 4.637 3.960 -0.001 0.000 0.278 394 G HA3 0.678 4.637 3.960 -0.001 0.000 0.278 394 G C -1.638 173.458 174.900 0.327 0.000 1.371 394 G CA -0.152 45.122 45.100 0.291 0.000 1.009 394 G HN 0.440 nan 8.290 nan 0.000 0.523 395 E N -1.088 119.280 120.200 0.279 0.000 2.481 395 E HA 0.371 4.721 4.350 -0.001 0.000 0.301 395 E C -2.112 174.623 176.600 0.225 0.000 0.948 395 E CA -0.586 55.994 56.400 0.300 0.000 0.804 395 E CB 1.985 31.828 29.700 0.239 0.000 1.265 395 E HN 0.919 nan 8.360 nan 0.000 0.406 396 V N 2.569 122.642 119.914 0.265 0.000 2.686 396 V HA 0.462 4.581 4.120 -0.001 0.000 0.306 396 V C -0.970 175.220 176.094 0.161 0.000 1.065 396 V CA -0.297 62.106 62.300 0.171 0.000 0.894 396 V CB 1.703 33.580 31.823 0.090 0.000 1.004 396 V HN 0.814 nan 8.190 nan 0.000 0.424 397 D N 4.788 125.252 120.400 0.108 0.000 2.802 397 D HA -0.202 4.438 4.640 -0.001 0.000 0.229 397 D C 0.488 176.836 176.300 0.081 0.000 1.203 397 D CA 1.331 55.380 54.000 0.082 0.000 0.712 397 D CB -0.896 39.939 40.800 0.058 0.000 0.973 397 D HN 1.060 nan 8.370 nan 0.000 0.407 398 D N -1.996 118.464 120.400 0.101 0.000 2.554 398 D HA -0.200 4.440 4.640 -0.001 0.000 0.178 398 D C 0.315 176.644 176.300 0.048 0.000 1.054 398 D CA 1.577 55.636 54.000 0.098 0.000 1.052 398 D CB -0.723 40.128 40.800 0.085 0.000 1.112 398 D HN 0.535 nan 8.370 nan 0.000 0.448 399 K N 0.823 121.248 120.400 0.040 0.000 2.249 399 K HA 0.496 4.816 4.320 -0.001 0.000 0.280 399 K C 0.591 177.185 176.600 -0.011 0.000 1.033 399 K CA -0.313 55.941 56.287 -0.056 0.000 0.946 399 K CB 1.871 34.315 32.500 -0.092 0.000 1.005 399 K HN 0.321 nan 8.250 nan 0.000 0.469 400 I N 1.589 122.063 120.570 -0.161 0.000 2.441 400 I HA 0.329 4.499 4.170 -0.001 0.000 0.295 400 I C -1.511 174.552 176.117 -0.090 0.000 0.994 400 I CA -0.881 60.393 61.300 -0.043 0.000 1.144 400 I CB 0.818 38.749 38.000 -0.115 0.000 1.314 400 I HN 0.465 nan 8.210 nan 0.000 0.445 401 Y N 5.500 125.868 120.300 0.113 0.000 2.328 401 Y HA 0.511 5.061 4.550 -0.001 0.000 0.336 401 Y C -0.340 175.652 175.900 0.153 0.000 0.960 401 Y CA -0.769 57.411 58.100 0.133 0.000 1.134 401 Y CB 2.054 40.565 38.460 0.085 0.000 1.166 401 Y HN 0.257 nan 8.280 nan 0.000 0.464 402 V N 5.190 125.235 119.914 0.217 0.000 2.350 402 V HA 0.391 4.511 4.120 -0.001 0.000 0.276 402 V C -0.501 175.649 176.094 0.093 0.000 1.028 402 V CA -0.839 61.487 62.300 0.044 0.000 0.860 402 V CB 1.369 32.996 31.823 -0.327 0.000 0.990 402 V HN 0.555 nan 8.190 nan 0.000 0.453 403 V N 5.408 125.452 119.914 0.215 0.000 2.370 403 V HA 0.937 5.056 4.120 -0.001 0.000 0.283 403 V C 0.461 176.695 176.094 0.233 0.000 1.023 403 V CA 0.296 62.715 62.300 0.199 0.000 0.857 403 V CB 0.508 32.465 31.823 0.224 0.000 0.985 403 V HN 1.950 nan 8.190 nan 0.000 0.443 404 A N 4.341 127.188 122.820 0.045 0.000 5.949 404 A HA 0.350 4.669 4.320 -0.001 0.000 0.275 404 A C 1.444 179.169 177.584 0.234 0.000 2.055 404 A CA 0.942 53.000 52.037 0.035 0.000 0.713 404 A CB -2.250 16.621 19.000 -0.214 0.000 1.146 404 A HN 3.421 nan 8.150 nan 0.000 0.370 405 G N -2.973 106.022 108.800 0.325 0.000 2.353 405 G HA2 0.543 4.503 3.960 -0.001 0.000 0.615 405 G HA3 0.543 4.503 3.960 -0.001 0.000 0.615 405 G C -0.218 174.787 174.900 0.175 0.000 1.280 405 G CA 0.401 45.665 45.100 0.273 0.000 1.000 405 G HN 2.547 nan 8.290 nan 0.000 0.516 406 K N -0.130 120.306 120.400 0.060 0.000 3.350 406 K HA -0.096 4.224 4.320 -0.001 0.000 0.279 406 K C -0.269 176.301 176.600 -0.051 0.000 1.187 406 K CA 0.848 57.078 56.287 -0.095 0.000 0.830 406 K CB -1.258 31.101 32.500 -0.234 0.000 1.334 406 K HN 0.997 nan 8.250 nan 0.000 0.471 407 D N 1.415 121.782 120.400 -0.055 0.000 2.417 407 D HA 0.035 4.675 4.640 -0.001 0.000 0.250 407 D C 1.403 177.664 176.300 -0.064 0.000 1.166 407 D CA -0.059 53.910 54.000 -0.052 0.000 0.881 407 D CB 0.716 41.484 40.800 -0.053 0.000 1.164 407 D HN 0.307 nan 8.370 nan 0.000 0.467 408 L N 3.174 124.367 121.223 -0.050 0.000 2.291 408 L HA -0.168 4.172 4.340 -0.001 0.000 0.214 408 L C 2.282 179.118 176.870 -0.056 0.000 1.120 408 L CA 0.670 55.480 54.840 -0.050 0.000 0.799 408 L CB -0.105 41.938 42.059 -0.027 0.000 0.925 408 L HN 0.438 nan 8.230 nan 0.000 0.446 409 Q N -0.854 118.909 119.800 -0.061 0.000 2.134 409 Q HA -0.111 4.229 4.340 -0.001 0.000 0.195 409 Q C 2.030 177.995 176.000 -0.058 0.000 0.958 409 Q CA 1.940 57.705 55.803 -0.063 0.000 0.840 409 Q CB -0.065 28.630 28.738 -0.071 0.000 0.918 409 Q HN 0.090 nan 8.270 nan 0.000 0.467 410 T N -0.149 114.371 114.554 -0.058 0.000 3.037 410 T HA 0.069 4.418 4.350 -0.001 0.000 0.252 410 T C -0.351 174.317 174.700 -0.053 0.000 1.073 410 T CA 0.673 62.743 62.100 -0.051 0.000 1.091 410 T CB 0.103 68.942 68.868 -0.049 0.000 0.935 410 T HN 0.487 nan 8.240 nan 0.000 0.488 411 E N -0.675 119.485 120.200 -0.067 0.000 3.916 411 E HA -0.178 4.172 4.350 -0.001 0.000 0.331 411 E C 0.190 176.740 176.600 -0.082 0.000 0.729 411 E CA 0.709 57.058 56.400 -0.086 0.000 1.222 411 E CB -1.962 27.695 29.700 -0.073 0.000 1.633 411 E HN 0.580 nan 8.360 nan 0.000 0.437 412 A N 1.093 123.879 122.820 -0.056 0.000 2.304 412 A HA 0.530 4.849 4.320 -0.001 0.000 0.301 412 A C 0.533 178.110 177.584 -0.013 0.000 1.132 412 A CA -0.118 51.902 52.037 -0.028 0.000 0.819 412 A CB 0.897 19.884 19.000 -0.022 0.000 1.094 412 A HN 0.063 nan 8.150 nan 0.000 0.492 413 S N 0.441 116.165 115.700 0.040 0.000 2.562 413 S HA 0.445 4.914 4.470 -0.001 0.000 0.281 413 S C -0.103 174.512 174.600 0.025 0.000 1.333 413 S CA -0.037 58.218 58.200 0.091 0.000 1.052 413 S CB 0.064 63.353 63.200 0.149 0.000 0.884 413 S HN 0.482 nan 8.310 nan 0.000 0.506 414 L N 2.046 123.280 121.223 0.018 0.000 2.319 414 L HA 0.529 4.868 4.340 -0.001 0.000 0.267 414 L C 0.503 177.320 176.870 -0.089 0.000 1.011 414 L CA -0.670 54.150 54.840 -0.032 0.000 0.818 414 L CB 1.303 43.346 42.059 -0.027 0.000 1.316 414 L HN 0.649 nan 8.230 nan 0.000 0.432 415 D N -1.363 118.964 120.400 -0.122 0.000 2.500 415 D HA -0.007 4.632 4.640 -0.001 0.000 0.217 415 D C 0.636 176.827 176.300 -0.183 0.000 1.159 415 D CA -0.043 53.833 54.000 -0.207 0.000 0.828 415 D CB 0.444 41.125 40.800 -0.198 0.000 1.039 415 D HN 0.322 nan 8.370 nan 0.000 0.512 416 S N 0.679 116.312 115.700 -0.111 0.000 2.533 416 S HA 0.333 4.803 4.470 -0.001 0.000 0.282 416 S C -0.137 174.428 174.600 -0.059 0.000 1.304 416 S CA -0.415 57.740 58.200 -0.074 0.000 1.063 416 S CB 0.762 63.922 63.200 -0.067 0.000 0.881 416 S HN 0.039 nan 8.310 nan 0.000 0.493 417 V N 6.611 126.519 119.914 -0.010 0.000 2.409 417 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 417 V C -0.195 175.929 176.094 0.051 0.000 1.020 417 V CA -0.673 61.657 62.300 0.050 0.000 0.848 417 V CB 1.161 33.077 31.823 0.156 0.000 0.990 417 V HN 0.859 nan 8.190 nan 0.000 0.430 418 L N 4.582 125.821 121.223 0.027 0.000 2.307 418 L HA 0.613 4.953 4.340 -0.001 0.000 0.284 418 L C -0.295 176.653 176.870 0.129 0.000 1.023 418 L CA -0.250 54.620 54.840 0.049 0.000 0.810 418 L CB 1.725 43.721 42.059 -0.104 0.000 1.231 418 L HN 0.736 nan 8.230 nan 0.000 0.423 419 C N 3.675 123.008 119.300 0.055 0.000 2.340 419 C HA 0.454 4.914 4.460 -0.001 0.000 0.323 419 C C -0.524 174.341 174.990 -0.209 0.000 1.260 419 C CA -0.692 58.139 59.018 -0.311 0.000 1.464 419 C CB 0.312 27.678 27.740 -0.622 0.000 2.156 419 C HN 0.707 nan 8.230 nan 0.000 0.476 420 Y N 4.784 124.666 120.300 -0.698 0.000 2.326 420 Y HA 0.471 5.021 4.550 -0.001 0.000 0.337 420 Y C -0.011 175.508 175.900 -0.635 0.000 1.023 420 Y CA 0.070 57.497 58.100 -1.122 0.000 1.143 420 Y CB 0.671 37.830 38.460 -2.169 0.000 1.183 420 Y HN 0.798 nan 8.280 nan 0.000 0.485 421 D N 8.691 128.449 120.400 -1.070 0.000 2.373 421 D HA 0.296 4.936 4.640 -0.001 0.000 0.227 421 D C -2.124 173.626 176.300 -0.917 0.000 1.091 421 D CA -2.663 50.901 54.000 -0.727 0.000 0.840 421 D CB 1.767 42.299 40.800 -0.446 0.000 1.060 421 D HN 0.333 nan 8.370 nan 0.000 0.502 422 P HA -0.059 nan 4.420 nan 0.000 0.231 422 P C 1.175 178.405 177.300 -0.117 0.000 1.168 422 P CA 0.185 63.158 63.100 -0.211 0.000 0.779 422 P CB 0.536 32.294 31.700 0.097 0.000 0.844 423 V N 1.182 121.013 119.914 -0.139 0.000 2.273 423 V HA -0.061 4.059 4.120 -0.001 0.000 0.242 423 V C 2.690 178.727 176.094 -0.096 0.000 1.035 423 V CA 2.157 64.409 62.300 -0.081 0.000 1.013 423 V CB -1.813 29.971 31.823 -0.065 0.000 0.652 423 V HN 0.057 nan 8.190 nan 0.000 0.452 424 A N -0.192 122.542 122.820 -0.144 0.000 2.209 424 A HA 0.405 4.724 4.320 -0.001 0.000 0.212 424 A C 1.560 179.053 177.584 -0.152 0.000 1.158 424 A CA 0.848 52.807 52.037 -0.130 0.000 0.742 424 A CB -0.841 18.079 19.000 -0.132 0.000 0.790 424 A HN 1.483 nan 8.150 nan 0.000 0.472 425 A N -1.025 121.654 122.820 -0.235 0.000 2.519 425 A HA -0.173 4.147 4.320 -0.001 0.000 0.297 425 A C 0.231 177.715 177.584 -0.167 0.000 1.472 425 A CA 1.657 53.582 52.037 -0.186 0.000 0.739 425 A CB -1.896 17.131 19.000 0.045 0.000 1.096 425 A HN 0.769 nan 8.150 nan 0.000 0.414 426 K N -1.049 119.067 120.400 -0.473 0.000 2.562 426 K HA 0.479 4.798 4.320 -0.001 0.000 0.267 426 K C -1.058 175.355 176.600 -0.312 0.000 0.938 426 K CA -0.837 55.330 56.287 -0.199 0.000 0.840 426 K CB 1.159 33.611 32.500 -0.079 0.000 1.390 426 K HN 0.367 nan 8.250 nan 0.000 0.428 427 W N 1.659 122.970 121.300 0.019 0.000 2.313 427 W HA 0.401 5.061 4.660 -0.000 0.000 0.328 427 W C 0.406 176.882 176.519 -0.072 0.000 1.197 427 W CA 0.108 57.441 57.345 -0.019 0.000 1.235 427 W CB 1.649 31.100 29.460 -0.015 0.000 1.158 427 W HN 0.620 nan 8.180 nan 0.000 0.578 428 S N 0.241 116.044 115.700 0.171 0.000 2.638 428 S HA 0.460 4.929 4.470 -0.001 0.000 0.274 428 S C -1.311 173.330 174.600 0.068 0.000 1.157 428 S CA -1.178 57.074 58.200 0.086 0.000 0.826 428 S CB 1.774 64.990 63.200 0.026 0.000 1.139 428 S HN 0.402 nan 8.310 nan 0.000 0.474 429 E N 1.050 121.277 120.200 0.044 0.000 2.152 429 E HA 0.489 4.839 4.350 -0.001 0.000 0.285 429 E C 0.309 176.946 176.600 0.061 0.000 1.043 429 E CA -0.547 55.877 56.400 0.040 0.000 0.839 429 E CB 0.912 30.625 29.700 0.023 0.000 1.069 429 E HN 0.706 nan 8.360 nan 0.000 0.399 430 V N 1.800 121.765 119.914 0.086 0.000 3.553 430 V HA 0.506 4.626 4.120 -0.001 0.000 0.287 430 V C 0.168 176.362 176.094 0.167 0.000 1.111 430 V CA -1.124 61.261 62.300 0.141 0.000 0.950 430 V CB 0.604 32.552 31.823 0.208 0.000 1.243 430 V HN 0.521 nan 8.190 nan 0.000 0.443 431 K N 3.087 123.638 120.400 0.252 0.000 2.472 431 K HA 0.048 4.368 4.320 -0.001 0.000 0.280 431 K C 0.373 177.178 176.600 0.342 0.000 1.028 431 K CA 0.456 56.925 56.287 0.304 0.000 1.045 431 K CB -0.478 32.270 32.500 0.413 0.000 0.902 431 K HN 1.021 nan 8.250 nan 0.000 0.478 432 N N 5.073 123.873 118.700 0.167 0.000 2.454 432 N HA -0.081 4.659 4.740 -0.001 0.000 0.254 432 N C -0.128 175.272 175.510 -0.183 0.000 1.228 432 N CA -0.208 52.846 53.050 0.006 0.000 0.900 432 N CB 0.454 38.916 38.487 -0.042 0.000 1.089 432 N HN 0.518 nan 8.380 nan 0.000 0.449 433 L N 1.685 122.551 121.223 -0.595 0.000 2.514 433 L HA 0.010 4.350 4.340 -0.001 0.000 0.280 433 L C -1.082 175.380 176.870 -0.680 0.000 1.223 433 L CA -0.958 53.188 54.840 -1.158 0.000 0.864 433 L CB 0.619 41.993 42.059 -1.140 0.000 1.118 433 L HN 0.481 nan 8.230 nan 0.000 0.494 434 P HA -0.031 nan 4.420 nan 0.000 0.228 434 P C -0.235 176.906 177.300 -0.265 0.000 1.151 434 P CA 1.047 63.964 63.100 -0.305 0.000 0.770 434 P CB 0.072 31.717 31.700 -0.092 0.000 0.786 435 I N -5.545 114.765 120.570 -0.433 0.000 3.002 435 I HA 0.523 4.693 4.170 -0.001 0.000 0.310 435 I C -0.602 175.349 176.117 -0.276 0.000 1.087 435 I CA -1.648 59.499 61.300 -0.256 0.000 1.017 435 I CB 2.480 40.392 38.000 -0.146 0.000 1.226 435 I HN -0.477 nan 8.210 nan 0.000 0.443 436 K N 2.469 122.771 120.400 -0.164 0.000 2.211 436 K HA 0.741 5.061 4.320 -0.001 0.000 0.275 436 K C -1.222 175.313 176.600 -0.109 0.000 1.024 436 K CA -0.601 55.608 56.287 -0.130 0.000 0.887 436 K CB 2.070 34.531 32.500 -0.066 0.000 1.084 436 K HN 0.483 nan 8.250 nan 0.000 0.463 437 V N 4.255 124.103 119.914 -0.111 0.000 3.147 437 V HA 0.572 4.691 4.120 -0.001 0.000 0.299 437 V C -2.118 174.034 176.094 0.096 0.000 1.302 437 V CA -0.631 61.606 62.300 -0.105 0.000 1.015 437 V CB 1.855 33.524 31.823 -0.256 0.000 1.086 437 V HN 0.779 nan 8.190 nan 0.000 0.437 438 Y N 2.295 122.674 120.300 0.131 0.000 2.597 438 Y HA 0.818 5.368 4.550 -0.001 0.000 0.340 438 Y C 0.548 176.574 175.900 0.210 0.000 1.097 438 Y CA -0.512 57.740 58.100 0.255 0.000 1.037 438 Y CB 1.706 40.227 38.460 0.102 0.000 1.305 438 Y HN 1.738 nan 8.280 nan 0.000 0.463 439 G N 0.885 109.824 108.800 0.232 0.000 2.176 439 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 439 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 439 G C -0.038 174.859 174.900 -0.004 0.000 0.979 439 G CA 0.525 45.644 45.100 0.033 0.000 0.641 439 G HN 1.444 nan 8.290 nan 0.000 0.530 440 H N -0.202 118.872 119.070 0.006 0.000 2.639 440 H HA 0.731 5.286 4.556 -0.001 0.000 0.373 440 H C 0.396 175.663 175.328 -0.101 0.000 1.372 440 H CA 0.004 56.091 56.048 0.065 0.000 1.448 440 H CB 0.618 30.439 29.762 0.099 0.000 1.544 440 H HN 0.173 nan 8.280 nan 0.000 0.615 441 N N -0.626 118.018 118.700 -0.093 0.000 2.380 441 N HA 0.449 5.189 4.740 -0.001 0.000 0.290 441 N C -1.777 173.829 175.510 0.159 0.000 1.236 441 N CA -0.677 52.257 53.050 -0.193 0.000 0.780 441 N CB 2.542 40.706 38.487 -0.539 0.000 1.438 441 N HN 0.459 nan 8.380 nan 0.000 0.491 442 V N 2.161 122.166 119.914 0.153 0.000 2.760 442 V HA 0.605 4.725 4.120 -0.001 0.000 0.309 442 V C -0.671 175.576 176.094 0.254 0.000 1.077 442 V CA -0.686 61.783 62.300 0.281 0.000 0.910 442 V CB 1.668 33.679 31.823 0.313 0.000 1.008 442 V HN 0.573 nan 8.190 nan 0.000 0.424 443 I N 1.314 122.071 120.570 0.311 0.000 2.969 443 I HA 0.826 4.996 4.170 -0.001 0.000 0.307 443 I C -0.239 176.091 176.117 0.355 0.000 1.149 443 I CA -0.622 60.849 61.300 0.286 0.000 1.008 443 I CB 2.387 40.527 38.000 0.234 0.000 1.232 443 I HN 0.381 nan 8.210 nan 0.000 0.435 444 S N 0.962 116.850 115.700 0.313 0.000 2.501 444 S HA 0.734 5.203 4.470 -0.001 0.000 0.301 444 S C -1.154 173.675 174.600 0.382 0.000 1.096 444 S CA -0.457 57.935 58.200 0.320 0.000 1.063 444 S CB 0.914 64.253 63.200 0.232 0.000 1.042 444 S HN 0.815 nan 8.310 nan 0.000 0.494 445 H N 1.550 120.787 119.070 0.278 0.000 3.086 445 H HA 0.354 4.910 4.556 -0.001 0.000 0.353 445 H C -0.782 174.661 175.328 0.192 0.000 1.134 445 H CA -0.367 55.813 56.048 0.221 0.000 1.248 445 H CB 0.518 30.404 29.762 0.207 0.000 1.878 445 H HN 0.537 nan 8.280 nan 0.000 0.527 446 N N 3.445 121.947 118.700 -0.330 0.000 2.686 446 N HA -0.177 4.563 4.740 -0.001 0.000 0.261 446 N C 1.041 176.513 175.510 -0.064 0.000 1.001 446 N CA 1.772 54.679 53.050 -0.238 0.000 0.764 446 N CB -1.212 37.085 38.487 -0.318 0.000 0.898 446 N HN 1.181 nan 8.380 nan 0.000 0.544 447 G N -1.818 106.968 108.800 -0.022 0.000 2.180 447 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.263 447 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.263 447 G C 0.134 175.004 174.900 -0.049 0.000 0.989 447 G CA 1.028 46.118 45.100 -0.017 0.000 0.692 447 G HN 0.398 nan 8.290 nan 0.000 0.526 448 M N -0.434 119.151 119.600 -0.026 0.000 2.578 448 M HA 0.655 5.135 4.480 -0.001 0.000 0.321 448 M C 0.247 176.476 176.300 -0.119 0.000 1.182 448 M CA -1.447 53.767 55.300 -0.143 0.000 0.965 448 M CB 1.713 34.194 32.600 -0.198 0.000 1.694 448 M HN 0.031 nan 8.290 nan 0.000 0.461 449 I N 1.807 122.223 120.570 -0.257 0.000 2.406 449 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 449 I C -1.353 174.687 176.117 -0.129 0.000 0.999 449 I CA -0.577 60.662 61.300 -0.101 0.000 1.124 449 I CB 1.496 39.411 38.000 -0.143 0.000 1.289 449 I HN 0.507 nan 8.210 nan 0.000 0.441 450 Y N 4.866 125.317 120.300 0.252 0.000 2.352 450 Y HA 0.464 5.014 4.550 -0.001 0.000 0.339 450 Y C -0.010 176.135 175.900 0.408 0.000 0.992 450 Y CA -0.586 57.710 58.100 0.327 0.000 1.100 450 Y CB 1.834 40.439 38.460 0.242 0.000 1.192 450 Y HN 0.473 nan 8.280 nan 0.000 0.458 451 C N 5.973 125.657 119.300 0.640 0.000 2.345 451 C HA 0.866 5.326 4.460 -0.001 0.000 0.323 451 C C -1.256 174.046 174.990 0.521 0.000 1.276 451 C CA -0.779 58.565 59.018 0.544 0.000 1.543 451 C CB -1.081 26.889 27.740 0.384 0.000 2.211 451 C HN 0.782 nan 8.230 nan 0.000 0.493 452 L N 6.380 127.891 121.223 0.480 0.000 2.401 452 L HA 0.849 5.189 4.340 -0.001 0.000 0.266 452 L C 0.874 178.035 176.870 0.485 0.000 0.991 452 L CA 0.905 56.007 54.840 0.436 0.000 0.818 452 L CB 1.507 43.848 42.059 0.471 0.000 1.321 452 L HN 1.163 nan 8.230 nan 0.000 0.413 453 G N 1.599 110.552 108.800 0.255 0.000 2.574 453 G HA2 0.294 4.254 3.960 -0.001 0.000 0.282 453 G HA3 0.294 4.254 3.960 -0.001 0.000 0.282 453 G C 0.299 175.354 174.900 0.258 0.000 1.257 453 G CA 0.026 45.238 45.100 0.186 0.000 0.956 453 G HN 1.908 nan 8.290 nan 0.000 0.560 454 G N -2.172 106.776 108.800 0.245 0.000 2.525 454 G HA2 0.382 4.341 3.960 -0.001 0.000 0.685 454 G HA3 0.382 4.341 3.960 -0.001 0.000 0.685 454 G C -0.644 174.225 174.900 -0.051 0.000 1.290 454 G CA 0.381 45.557 45.100 0.128 0.000 0.915 454 G HN 1.175 nan 8.290 nan 0.000 0.548 455 K N 1.047 121.302 120.400 -0.242 0.000 2.265 455 K HA 0.613 4.932 4.320 -0.001 0.000 0.267 455 K C 0.696 177.130 176.600 -0.277 0.000 0.994 455 K CA -0.192 55.899 56.287 -0.328 0.000 0.860 455 K CB 1.494 33.650 32.500 -0.574 0.000 1.099 455 K HN 0.817 nan 8.250 nan 0.000 0.448 456 T N -1.244 113.225 114.554 -0.143 0.000 2.824 456 T HA 0.060 4.409 4.350 -0.001 0.000 0.277 456 T C 0.854 175.521 174.700 -0.054 0.000 0.975 456 T CA -0.664 61.386 62.100 -0.084 0.000 0.966 456 T CB 0.811 69.652 68.868 -0.045 0.000 1.054 456 T HN 0.447 nan 8.240 nan 0.000 0.533 457 D N 0.662 121.048 120.400 -0.024 0.000 2.310 457 D HA -0.036 4.604 4.640 -0.001 0.000 0.212 457 D C 0.901 177.206 176.300 0.008 0.000 0.965 457 D CA 0.696 54.699 54.000 0.006 0.000 0.879 457 D CB -0.326 40.474 40.800 0.001 0.000 0.921 457 D HN 0.711 nan 8.370 nan 0.000 0.510 458 D N -0.235 120.161 120.400 -0.006 0.000 1.799 458 D HA -0.063 4.576 4.640 -0.001 0.000 0.258 458 D C 0.589 176.889 176.300 -0.001 0.000 1.087 458 D CA 0.455 54.453 54.000 -0.005 0.000 0.939 458 D CB 0.057 40.849 40.800 -0.013 0.000 1.307 458 D HN -0.020 nan 8.370 nan 0.000 0.466 459 K N -1.882 118.512 120.400 -0.010 0.000 2.589 459 K HA 0.200 4.520 4.320 -0.001 0.000 0.198 459 K C -0.380 176.193 176.600 -0.044 0.000 1.114 459 K CA -0.299 55.978 56.287 -0.016 0.000 1.070 459 K CB 0.729 33.239 32.500 0.017 0.000 0.860 459 K HN 0.105 nan 8.250 nan 0.000 0.536 460 K N 0.826 121.197 120.400 -0.047 0.000 2.237 460 K HA 0.203 4.523 4.320 -0.001 0.000 0.270 460 K C -0.150 176.405 176.600 -0.075 0.000 1.015 460 K CA -0.444 55.811 56.287 -0.054 0.000 0.949 460 K CB 0.883 33.356 32.500 -0.044 0.000 0.976 460 K HN 0.092 nan 8.250 nan 0.000 0.472 461 C N 1.510 120.766 119.300 -0.074 0.000 2.679 461 C HA 0.101 4.561 4.460 -0.001 0.000 0.417 461 C C 1.104 176.051 174.990 -0.073 0.000 1.302 461 C CA -0.358 58.614 59.018 -0.078 0.000 1.973 461 C CB 0.111 27.806 27.740 -0.076 0.000 2.715 461 C HN 0.633 nan 8.230 nan 0.000 0.628 462 T N 0.796 115.313 114.554 -0.062 0.000 2.888 462 T HA 0.332 4.682 4.350 -0.001 0.000 0.284 462 T C 0.798 175.442 174.700 -0.095 0.000 1.017 462 T CA -0.701 61.364 62.100 -0.059 0.000 1.022 462 T CB 0.454 69.314 68.868 -0.013 0.000 1.013 462 T HN 0.885 nan 8.240 nan 0.000 0.465 463 N N 2.561 121.183 118.700 -0.131 0.000 2.270 463 N HA 0.130 4.870 4.740 -0.001 0.000 0.198 463 N C 0.272 175.655 175.510 -0.212 0.000 1.117 463 N CA -0.628 52.295 53.050 -0.211 0.000 0.845 463 N CB 0.505 38.847 38.487 -0.242 0.000 0.980 463 N HN 0.282 nan 8.380 nan 0.000 0.486 464 R N 0.731 121.138 120.500 -0.155 0.000 2.539 464 R HA 0.376 4.716 4.340 -0.001 0.000 0.275 464 R C -0.784 175.325 176.300 -0.318 0.000 1.077 464 R CA -0.276 55.654 56.100 -0.283 0.000 1.097 464 R CB 1.547 31.662 30.300 -0.309 0.000 1.018 464 R HN -0.030 nan 8.270 nan 0.000 0.483 465 V N 3.775 123.374 119.914 -0.525 0.000 2.686 465 V HA 0.461 4.581 4.120 -0.001 0.000 0.306 465 V C -1.065 174.771 176.094 -0.429 0.000 1.065 465 V CA -0.745 61.404 62.300 -0.250 0.000 0.894 465 V CB 1.518 33.304 31.823 -0.062 0.000 1.004 465 V HN 0.539 nan 8.190 nan 0.000 0.424 466 F N 4.090 124.172 119.950 0.220 0.000 2.551 466 F HA 0.679 5.206 4.527 -0.001 0.000 0.316 466 F C -0.192 175.829 175.800 0.368 0.000 1.089 466 F CA -0.651 57.532 58.000 0.305 0.000 0.915 466 F CB 2.093 41.291 39.000 0.331 0.000 1.186 466 F HN 0.351 nan 8.300 nan 0.000 0.456 467 I N 2.788 123.610 120.570 0.421 0.000 2.433 467 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 467 I C -1.754 174.314 176.117 -0.081 0.000 1.001 467 I CA -0.930 60.387 61.300 0.027 0.000 1.119 467 I CB 1.507 39.424 38.000 -0.138 0.000 1.289 467 I HN 0.670 nan 8.210 nan 0.000 0.438 468 Y N 7.715 127.654 120.300 -0.602 0.000 2.334 468 Y HA 0.356 4.906 4.550 -0.001 0.000 0.336 468 Y C -0.488 175.051 175.900 -0.603 0.000 0.960 468 Y CA -0.521 56.999 58.100 -0.967 0.000 1.164 468 Y CB 1.007 38.375 38.460 -1.821 0.000 1.155 468 Y HN 0.591 nan 8.280 nan 0.000 0.478 469 N N 7.870 126.015 118.700 -0.926 0.000 2.439 469 N HA 0.235 4.975 4.740 -0.001 0.000 0.249 469 N C -2.131 172.801 175.510 -0.963 0.000 1.003 469 N CA -1.967 50.663 53.050 -0.699 0.000 0.942 469 N CB 1.360 39.594 38.487 -0.421 0.000 1.115 469 N HN 0.410 nan 8.380 nan 0.000 0.505 470 P HA -0.102 nan 4.420 nan 0.000 0.220 470 P C 0.207 177.386 177.300 -0.200 0.000 1.148 470 P CA 1.213 64.114 63.100 -0.332 0.000 0.803 470 P CB 0.264 31.944 31.700 -0.033 0.000 0.782 471 K N -0.313 119.964 120.400 -0.204 0.000 2.444 471 K HA 0.045 4.365 4.320 -0.001 0.000 0.193 471 K C 1.545 178.066 176.600 -0.130 0.000 1.024 471 K CA 0.591 56.805 56.287 -0.123 0.000 1.077 471 K CB 0.131 32.574 32.500 -0.095 0.000 0.833 471 K HN 0.269 nan 8.250 nan 0.000 0.517 472 K N -1.862 118.418 120.400 -0.199 0.000 2.529 472 K HA 0.136 4.456 4.320 -0.001 0.000 0.215 472 K C 0.760 177.252 176.600 -0.181 0.000 1.286 472 K CA 0.446 56.639 56.287 -0.157 0.000 0.997 472 K CB 0.916 33.334 32.500 -0.136 0.000 1.063 472 K HN -0.025 nan 8.250 nan 0.000 0.590 473 G N 2.547 111.143 108.800 -0.339 0.000 2.160 473 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 473 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 473 G C -0.864 173.922 174.900 -0.190 0.000 1.022 473 G CA 0.501 45.426 45.100 -0.291 0.000 0.741 473 G HN 0.698 nan 8.290 nan 0.000 0.508 474 D N -1.059 119.136 120.400 -0.342 0.000 2.340 474 D HA 0.615 5.255 4.640 -0.001 0.000 0.240 474 D C -0.187 176.021 176.300 -0.154 0.000 1.001 474 D CA -1.314 52.624 54.000 -0.103 0.000 0.888 474 D CB 0.702 41.484 40.800 -0.031 0.000 1.310 474 D HN 0.207 nan 8.370 nan 0.000 0.474 475 W N 0.491 121.880 121.300 0.149 0.000 2.438 475 W HA 0.467 5.127 4.660 -0.000 0.000 0.324 475 W C 0.403 177.016 176.519 0.157 0.000 1.119 475 W CA -0.611 56.843 57.345 0.182 0.000 1.221 475 W CB 1.438 30.992 29.460 0.158 0.000 1.253 475 W HN -0.023 nan 8.180 nan 0.000 0.555 476 K N 1.878 122.523 120.400 0.407 0.000 2.378 476 K HA 0.230 4.550 4.320 -0.001 0.000 0.252 476 K C -1.374 175.417 176.600 0.318 0.000 0.931 476 K CA -1.075 55.388 56.287 0.293 0.000 0.794 476 K CB 1.951 34.541 32.500 0.150 0.000 1.181 476 K HN 0.337 nan 8.250 nan 0.000 0.425 477 D N 2.391 122.916 120.400 0.209 0.000 2.425 477 D HA 0.110 4.750 4.640 -0.001 0.000 0.247 477 D C -0.103 176.201 176.300 0.007 0.000 1.147 477 D CA 0.378 54.357 54.000 -0.035 0.000 0.879 477 D CB 0.634 41.384 40.800 -0.083 0.000 1.179 477 D HN 0.125 nan 8.370 nan 0.000 0.456 478 L N 1.402 122.603 121.223 -0.038 0.000 2.492 478 L HA 0.604 4.943 4.340 -0.001 0.000 0.263 478 L C 0.506 177.387 176.870 0.018 0.000 1.062 478 L CA -1.546 53.316 54.840 0.035 0.000 0.817 478 L CB 0.561 42.645 42.059 0.041 0.000 1.441 478 L HN 0.362 nan 8.230 nan 0.000 0.493 479 A N 1.753 124.658 122.820 0.142 0.000 2.548 479 A HA 0.265 4.585 4.320 -0.001 0.000 0.247 479 A C -2.226 175.507 177.584 0.248 0.000 1.067 479 A CA -0.714 51.466 52.037 0.237 0.000 0.757 479 A CB -0.907 18.369 19.000 0.460 0.000 0.996 479 A HN 0.326 nan 8.150 nan 0.000 0.504 480 P HA 0.182 nan 4.420 nan 0.000 0.274 480 P C 0.149 177.133 177.300 -0.526 0.000 1.231 480 P CA -0.271 62.745 63.100 -0.141 0.000 0.790 480 P CB 0.584 32.181 31.700 -0.172 0.000 0.951 481 M N 0.748 119.737 119.600 -1.018 0.000 2.232 481 M HA 0.150 4.630 4.480 -0.001 0.000 0.321 481 M C 0.852 176.703 176.300 -0.748 0.000 1.101 481 M CA 0.434 54.792 55.300 -1.570 0.000 1.181 481 M CB 0.457 32.192 32.600 -1.442 0.000 1.432 481 M HN 0.212 nan 8.290 nan 0.000 0.457 482 K N 0.316 120.358 120.400 -0.597 0.000 2.062 482 K HA 0.034 4.353 4.320 -0.001 0.000 0.205 482 K C 0.122 176.564 176.600 -0.263 0.000 1.051 482 K CA 1.205 57.310 56.287 -0.303 0.000 0.941 482 K CB -0.009 32.382 32.500 -0.182 0.000 0.719 482 K HN 0.740 nan 8.250 nan 0.000 0.440 483 T N 3.674 118.042 114.554 -0.310 0.000 2.821 483 T HA 0.245 4.595 4.350 -0.001 0.000 0.307 483 T C -2.699 171.830 174.700 -0.285 0.000 1.034 483 T CA -1.745 60.209 62.100 -0.243 0.000 0.953 483 T CB 1.618 70.366 68.868 -0.201 0.000 0.968 483 T HN -0.105 nan 8.240 nan 0.000 0.462 484 P HA 0.228 nan 4.420 nan 0.000 0.267 484 P C -0.265 176.921 177.300 -0.190 0.000 1.205 484 P CA -0.213 62.763 63.100 -0.207 0.000 0.765 484 P CB 0.470 32.083 31.700 -0.144 0.000 0.828 485 R N 0.785 121.161 120.500 -0.207 0.000 2.710 485 R HA 0.805 5.145 4.340 -0.001 0.000 0.270 485 R C -1.249 175.053 176.300 0.003 0.000 1.021 485 R CA -0.843 55.160 56.100 -0.161 0.000 0.889 485 R CB 1.220 31.327 30.300 -0.321 0.000 1.243 485 R HN 0.427 nan 8.270 nan 0.000 0.464 486 S N 0.865 116.649 115.700 0.140 0.000 2.704 486 S HA 0.531 5.001 4.470 -0.001 0.000 0.296 486 S C 0.042 174.839 174.600 0.328 0.000 1.138 486 S CA -0.911 57.450 58.200 0.269 0.000 0.875 486 S CB 1.308 64.537 63.200 0.049 0.000 1.151 486 S HN 0.733 nan 8.310 nan 0.000 0.500 487 M N 0.534 120.210 119.600 0.126 0.000 2.573 487 M HA -0.112 4.368 4.480 -0.001 0.000 0.184 487 M C -0.776 175.560 176.300 0.059 0.000 0.953 487 M CA 0.723 56.018 55.300 -0.008 0.000 0.592 487 M CB -2.819 29.777 32.600 -0.007 0.000 1.151 487 M HN 0.852 nan 8.290 nan 0.000 0.850 488 F N -1.984 117.939 119.950 -0.044 0.000 2.675 488 F HA 0.968 5.494 4.527 -0.001 0.000 0.324 488 F C 0.570 176.348 175.800 -0.037 0.000 1.106 488 F CA -0.911 57.058 58.000 -0.051 0.000 0.970 488 F CB 0.733 39.705 39.000 -0.046 0.000 1.385 488 F HN 0.096 nan 8.300 nan 0.000 0.489 489 G N 0.182 109.066 108.800 0.140 0.000 2.410 489 G HA2 0.587 4.547 3.960 -0.001 0.000 0.330 489 G HA3 0.587 4.547 3.960 -0.001 0.000 0.330 489 G C -1.919 173.100 174.900 0.198 0.000 1.142 489 G CA -1.012 44.118 45.100 0.050 0.000 0.902 489 G HN 0.958 nan 8.290 nan 0.000 0.491 490 V N 0.273 120.265 119.914 0.130 0.000 2.932 490 V HA 0.884 5.003 4.120 -0.001 0.000 0.307 490 V C -0.659 175.528 176.094 0.155 0.000 1.147 490 V CA 0.101 62.519 62.300 0.197 0.000 0.951 490 V CB 1.743 33.703 31.823 0.227 0.000 1.031 490 V HN 1.660 nan 8.190 nan 0.000 0.426 491 A N 5.968 128.882 122.820 0.157 0.000 2.612 491 A HA 0.823 5.142 4.320 -0.001 0.000 0.293 491 A C -1.584 176.067 177.584 0.112 0.000 1.075 491 A CA -0.643 51.480 52.037 0.144 0.000 0.680 491 A CB 1.566 20.661 19.000 0.158 0.000 1.279 491 A HN 0.693 nan 8.150 nan 0.000 0.411 492 I N 1.871 122.498 120.570 0.095 0.000 2.371 492 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 492 I C -0.269 175.920 176.117 0.120 0.000 1.028 492 I CA 0.310 61.622 61.300 0.021 0.000 1.345 492 I CB 0.529 38.481 38.000 -0.080 0.000 1.407 492 I HN 0.764 nan 8.210 nan 0.000 0.501 493 H N 7.065 126.106 119.070 -0.048 0.000 3.108 493 H HA 0.220 4.776 4.556 -0.001 0.000 0.329 493 H C -0.572 174.724 175.328 -0.052 0.000 0.978 493 H CA -0.951 55.084 56.048 -0.022 0.000 1.413 493 H CB 0.920 30.674 29.762 -0.013 0.000 1.670 493 H HN 0.518 nan 8.280 nan 0.000 0.512 494 K N 2.606 122.819 120.400 -0.311 0.000 5.073 494 K HA -0.168 4.152 4.320 -0.001 0.000 0.322 494 K C -0.352 176.146 176.600 -0.171 0.000 0.716 494 K CA 1.187 57.325 56.287 -0.247 0.000 0.891 494 K CB -1.649 30.652 32.500 -0.331 0.000 2.014 494 K HN 0.734 nan 8.250 nan 0.000 0.363 495 G N 3.646 112.364 108.800 -0.138 0.000 2.857 495 G HA2 0.241 4.201 3.960 -0.001 0.000 0.326 495 G HA3 0.241 4.201 3.960 -0.001 0.000 0.326 495 G C -0.534 174.235 174.900 -0.218 0.000 0.950 495 G CA -0.732 44.268 45.100 -0.167 0.000 1.400 495 G HN 0.474 nan 8.290 nan 0.000 0.473 496 K N 1.854 122.133 120.400 -0.201 0.000 2.375 496 K HA 0.402 4.721 4.320 -0.001 0.000 0.249 496 K C -0.655 175.853 176.600 -0.154 0.000 0.942 496 K CA -0.937 55.234 56.287 -0.193 0.000 0.806 496 K CB 2.925 35.342 32.500 -0.138 0.000 1.227 496 K HN 0.243 nan 8.250 nan 0.000 0.430 497 I N 2.788 123.260 120.570 -0.164 0.000 2.308 497 I HA 0.079 4.249 4.170 -0.001 0.000 0.293 497 I C -0.221 175.914 176.117 0.029 0.000 1.078 497 I CA -0.660 60.589 61.300 -0.084 0.000 1.292 497 I CB 0.782 38.707 38.000 -0.125 0.000 1.423 497 I HN 0.101 nan 8.210 nan 0.000 0.493 498 V N 7.938 127.908 119.914 0.092 0.000 2.439 498 V HA 0.411 4.531 4.120 -0.001 0.000 0.282 498 V C 0.160 176.381 176.094 0.211 0.000 1.039 498 V CA -0.523 61.865 62.300 0.147 0.000 0.913 498 V CB 1.422 33.313 31.823 0.114 0.000 0.983 498 V HN 0.551 nan 8.190 nan 0.000 0.460 499 I N 2.162 122.878 120.570 0.243 0.000 2.509 499 I HA 0.990 5.160 4.170 -0.001 0.000 0.293 499 I C -0.253 175.942 176.117 0.129 0.000 1.020 499 I CA -0.793 60.644 61.300 0.229 0.000 1.088 499 I CB 2.129 40.215 38.000 0.143 0.000 1.267 499 I HN 0.568 nan 8.210 nan 0.000 0.430 500 A N 4.563 127.453 122.820 0.117 0.000 2.353 500 A HA 0.850 5.169 4.320 -0.001 0.000 0.299 500 A C 0.373 177.915 177.584 -0.070 0.000 1.089 500 A CA 0.038 52.063 52.037 -0.020 0.000 0.736 500 A CB 0.599 19.527 19.000 -0.121 0.000 1.195 500 A HN 1.868 nan 8.150 nan 0.000 0.447 501 G N 1.609 110.347 108.800 -0.104 0.000 2.564 501 G HA2 0.456 4.415 3.960 -0.001 0.000 0.273 501 G HA3 0.456 4.415 3.960 -0.001 0.000 0.273 501 G C 1.244 176.132 174.900 -0.020 0.000 1.242 501 G CA 0.796 45.840 45.100 -0.092 0.000 0.951 501 G HN 3.111 nan 8.290 nan 0.000 0.564 502 G N -3.458 105.348 108.800 0.010 0.000 2.353 502 G HA2 0.438 4.398 3.960 -0.001 0.000 0.615 502 G HA3 0.438 4.398 3.960 -0.001 0.000 0.615 502 G C -0.455 174.461 174.900 0.027 0.000 1.280 502 G CA 0.450 45.593 45.100 0.073 0.000 1.000 502 G HN 2.118 nan 8.290 nan 0.000 0.516 503 V N 0.989 120.924 119.914 0.036 0.000 2.539 503 V HA 0.847 4.967 4.120 -0.001 0.000 0.292 503 V C 0.954 177.039 176.094 -0.016 0.000 1.045 503 V CA 1.076 63.379 62.300 0.005 0.000 0.945 503 V CB 1.347 33.172 31.823 0.002 0.000 0.993 503 V HN 1.925 nan 8.190 nan 0.000 0.464 504 T N 1.571 116.106 114.554 -0.031 0.000 2.831 504 T HA 0.454 4.803 4.350 -0.001 0.000 0.287 504 T C 0.660 175.334 174.700 -0.043 0.000 1.070 504 T CA -0.508 61.562 62.100 -0.050 0.000 1.010 504 T CB 1.444 70.274 68.868 -0.064 0.000 1.264 504 T HN 0.600 nan 8.240 nan 0.000 0.532 505 E N 0.170 120.341 120.200 -0.050 0.000 2.396 505 E HA -0.139 4.211 4.350 -0.001 0.000 0.200 505 E C 0.783 177.362 176.600 -0.034 0.000 1.023 505 E CA 0.991 57.366 56.400 -0.041 0.000 0.857 505 E CB 0.043 29.715 29.700 -0.046 0.000 0.775 505 E HN 0.672 nan 8.360 nan 0.000 0.525 506 D N -0.553 119.825 120.400 -0.035 0.000 2.469 506 D HA 0.068 4.708 4.640 -0.001 0.000 0.215 506 D C 0.881 177.166 176.300 -0.024 0.000 1.154 506 D CA 0.629 54.611 54.000 -0.030 0.000 0.832 506 D CB 0.476 41.257 40.800 -0.033 0.000 1.008 506 D HN 0.122 nan 8.370 nan 0.000 0.506 507 G N 1.146 109.933 108.800 -0.022 0.000 2.512 507 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 507 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 507 G C -0.411 174.482 174.900 -0.011 0.000 1.199 507 G CA -0.153 44.940 45.100 -0.013 0.000 0.941 507 G HN 0.238 nan 8.290 nan 0.000 0.569 508 L N 1.038 122.260 121.223 -0.000 0.000 2.540 508 L HA 0.533 4.873 4.340 -0.001 0.000 0.276 508 L C 1.109 177.975 176.870 -0.006 0.000 1.212 508 L CA 1.126 55.970 54.840 0.006 0.000 0.893 508 L CB 1.004 43.079 42.059 0.026 0.000 1.138 508 L HN 0.938 nan 8.230 nan 0.000 0.491 509 S N 1.701 117.392 115.700 -0.014 0.000 2.536 509 S HA 0.803 5.273 4.470 -0.001 0.000 0.298 509 S C 0.325 174.910 174.600 -0.026 0.000 1.083 509 S CA -0.046 58.138 58.200 -0.026 0.000 0.995 509 S CB 1.672 64.843 63.200 -0.047 0.000 1.058 509 S HN 0.677 nan 8.310 nan 0.000 0.488 510 A N 2.405 125.215 122.820 -0.016 0.000 2.470 510 A HA 0.443 4.762 4.320 -0.001 0.000 0.251 510 A C 0.771 178.359 177.584 0.007 0.000 1.245 510 A CA -0.104 51.935 52.037 0.004 0.000 0.932 510 A CB -0.251 18.757 19.000 0.013 0.000 1.037 510 A HN 0.805 nan 8.150 nan 0.000 0.522 511 S N 0.614 116.305 115.700 -0.015 0.000 2.537 511 S HA 0.351 4.821 4.470 -0.001 0.000 0.286 511 S C -0.248 174.358 174.600 0.010 0.000 1.299 511 S CA 0.041 58.238 58.200 -0.005 0.000 1.067 511 S CB 0.206 63.380 63.200 -0.043 0.000 0.864 511 S HN 0.363 nan 8.310 nan 0.000 0.494 512 V N 6.295 126.253 119.914 0.073 0.000 2.378 512 V HA 0.484 4.604 4.120 -0.001 0.000 0.288 512 V C 0.008 176.174 176.094 0.120 0.000 1.016 512 V CA -0.627 61.744 62.300 0.119 0.000 0.840 512 V CB 1.263 33.233 31.823 0.245 0.000 0.994 512 V HN 0.921 nan 8.190 nan 0.000 0.431 513 E N 2.691 122.971 120.200 0.134 0.000 2.263 513 E HA 0.880 5.230 4.350 -0.001 0.000 0.264 513 E C -0.622 176.188 176.600 0.349 0.000 0.923 513 E CA -0.950 55.593 56.400 0.239 0.000 0.802 513 E CB 2.638 32.460 29.700 0.202 0.000 1.228 513 E HN 0.771 nan 8.360 nan 0.000 0.417 514 A N 1.801 124.851 122.820 0.383 0.000 2.427 514 A HA 0.482 4.802 4.320 -0.001 0.000 0.298 514 A C -1.759 175.788 177.584 -0.062 0.000 1.036 514 A CA -0.591 51.549 52.037 0.172 0.000 0.701 514 A CB 0.590 19.624 19.000 0.058 0.000 1.250 514 A HN 0.610 nan 8.150 nan 0.000 0.412 515 F N 3.074 122.599 119.950 -0.709 0.000 2.371 515 F HA 0.363 4.889 4.527 -0.001 0.000 0.363 515 F C 0.063 175.520 175.800 -0.572 0.000 1.122 515 F CA -0.343 56.974 58.000 -1.138 0.000 1.129 515 F CB 0.710 38.645 39.000 -1.775 0.000 1.173 515 F HN 0.604 nan 8.300 nan 0.000 0.489 516 D N 6.666 126.597 120.400 -0.781 0.000 2.317 516 D HA 0.079 4.718 4.640 -0.001 0.000 0.252 516 D C 0.555 176.446 176.300 -0.682 0.000 1.174 516 D CA 0.013 53.685 54.000 -0.546 0.000 0.866 516 D CB 1.134 41.718 40.800 -0.361 0.000 1.127 516 D HN 0.714 nan 8.370 nan 0.000 0.467 517 L N 4.339 125.306 121.223 -0.426 0.000 2.747 517 L HA 0.020 4.359 4.340 -0.001 0.000 0.248 517 L C 1.371 178.155 176.870 -0.144 0.000 1.191 517 L CA 0.332 54.993 54.840 -0.298 0.000 1.003 517 L CB -0.323 41.646 42.059 -0.150 0.000 1.235 517 L HN 0.443 nan 8.230 nan 0.000 0.426 518 K N -1.600 118.697 120.400 -0.171 0.000 8.071 518 K HA -0.129 4.191 4.320 -0.001 0.000 0.188 518 K C 1.406 177.891 176.600 -0.190 0.000 1.602 518 K CA 1.015 57.193 56.287 -0.182 0.000 0.929 518 K CB -0.966 31.428 32.500 -0.178 0.000 0.361 518 K HN 0.135 nan 8.250 nan 0.000 0.418 519 T N 1.568 115.964 114.554 -0.263 0.000 3.055 519 T HA 0.020 4.369 4.350 -0.001 0.000 0.265 519 T C 0.718 175.315 174.700 -0.171 0.000 1.111 519 T CA 0.628 62.611 62.100 -0.195 0.000 1.118 519 T CB -0.786 67.981 68.868 -0.168 0.000 0.909 519 T HN 0.403 nan 8.240 nan 0.000 0.501 520 N N 1.897 120.450 118.700 -0.245 0.000 2.415 520 N HA 0.317 5.056 4.740 -0.001 0.000 0.246 520 N C -0.858 174.276 175.510 -0.627 0.000 1.078 520 N CA -0.559 52.122 53.050 -0.615 0.000 0.942 520 N CB 0.933 38.922 38.487 -0.830 0.000 1.140 520 N HN 0.283 nan 8.380 nan 0.000 0.501 521 K N 1.632 121.714 120.400 -0.530 0.000 2.221 521 K HA 0.327 4.647 4.320 -0.001 0.000 0.243 521 K C -0.962 175.508 176.600 -0.216 0.000 0.968 521 K CA -0.691 55.481 56.287 -0.193 0.000 0.846 521 K CB 1.711 34.174 32.500 -0.061 0.000 1.141 521 K HN 0.410 nan 8.250 nan 0.000 0.434 522 W N 2.530 123.912 121.300 0.137 0.000 2.316 522 W HA 0.153 4.813 4.660 -0.000 0.000 0.311 522 W C 0.363 176.915 176.519 0.055 0.000 1.217 522 W CA 0.054 57.489 57.345 0.150 0.000 1.199 522 W CB 0.817 30.371 29.460 0.156 0.000 1.202 522 W HN 0.520 nan 8.180 nan 0.000 0.528 523 E N 1.392 121.768 120.200 0.293 0.000 2.392 523 E HA 0.585 4.935 4.350 -0.001 0.000 0.269 523 E C -1.673 175.035 176.600 0.180 0.000 0.924 523 E CA -1.186 55.317 56.400 0.173 0.000 0.784 523 E CB 2.151 31.895 29.700 0.074 0.000 1.292 523 E HN 0.239 nan 8.360 nan 0.000 0.447 524 V N 1.991 121.980 119.914 0.125 0.000 2.481 524 V HA 0.496 4.616 4.120 -0.001 0.000 0.286 524 V C -0.536 175.618 176.094 0.101 0.000 1.042 524 V CA -0.394 61.974 62.300 0.113 0.000 0.928 524 V CB 0.955 32.831 31.823 0.087 0.000 0.986 524 V HN 0.790 nan 8.190 nan 0.000 0.462 525 M N 3.515 123.180 119.600 0.109 0.000 2.753 525 M HA 0.431 4.911 4.480 -0.001 0.000 0.299 525 M C 0.356 176.765 176.300 0.181 0.000 1.219 525 M CA -0.685 54.679 55.300 0.107 0.000 0.900 525 M CB 1.881 34.490 32.600 0.014 0.000 1.628 525 M HN 0.640 nan 8.290 nan 0.000 0.502 526 T N 2.048 116.756 114.554 0.256 0.000 2.831 526 T HA 0.026 4.375 4.350 -0.001 0.000 0.291 526 T C -0.030 174.940 174.700 0.451 0.000 0.981 526 T CA -0.033 62.263 62.100 0.327 0.000 1.174 526 T CB -0.457 68.625 68.868 0.357 0.000 0.929 526 T HN 0.566 nan 8.240 nan 0.000 0.532 527 E N 2.975 123.342 120.200 0.278 0.000 2.437 527 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 527 E C -0.253 176.441 176.600 0.157 0.000 1.030 527 E CA -0.616 55.903 56.400 0.199 0.000 0.934 527 E CB 0.337 30.093 29.700 0.092 0.000 0.943 527 E HN 0.436 nan 8.360 nan 0.000 0.444 528 F N 3.475 123.277 119.950 -0.248 0.000 2.563 528 F HA 0.090 4.616 4.527 -0.001 0.000 0.363 528 F C -1.543 173.980 175.800 -0.462 0.000 1.123 528 F CA -1.992 55.594 58.000 -0.690 0.000 1.307 528 F CB 0.707 39.281 39.000 -0.711 0.000 1.115 528 F HN 0.445 nan 8.300 nan 0.000 0.592 529 P HA -0.192 nan 4.420 nan 0.000 0.224 529 P C -0.968 176.069 177.300 -0.437 0.000 1.142 529 P CA 1.268 63.908 63.100 -0.766 0.000 0.778 529 P CB 0.049 30.948 31.700 -1.335 0.000 0.764 530 Q N -0.915 118.710 119.800 -0.291 0.000 2.438 530 Q HA 0.164 4.503 4.340 -0.001 0.000 0.272 530 Q C -1.323 174.727 176.000 0.082 0.000 0.994 530 Q CA -0.618 55.153 55.803 -0.053 0.000 0.887 530 Q CB 1.508 30.226 28.738 -0.033 0.000 1.432 530 Q HN -0.050 nan 8.270 nan 0.000 0.392 531 E N 3.373 123.598 120.200 0.041 0.000 2.299 531 E HA 0.253 4.602 4.350 -0.001 0.000 0.272 531 E C -0.769 175.857 176.600 0.044 0.000 1.043 531 E CA 0.247 56.667 56.400 0.033 0.000 0.895 531 E CB 0.776 30.487 29.700 0.018 0.000 1.011 531 E HN 0.255 nan 8.360 nan 0.000 0.432 532 R N 1.424 121.928 120.500 0.007 0.000 2.668 532 R HA 0.328 4.668 4.340 -0.001 0.000 0.272 532 R C -0.841 175.460 176.300 0.001 0.000 1.019 532 R CA -0.771 55.336 56.100 0.012 0.000 0.894 532 R CB 1.945 32.221 30.300 -0.041 0.000 1.228 532 R HN 0.604 nan 8.270 nan 0.000 0.460 533 S N -0.159 115.585 115.700 0.074 0.000 2.654 533 S HA 0.322 4.792 4.470 -0.001 0.000 0.283 533 S C 0.241 174.910 174.600 0.116 0.000 1.180 533 S CA -0.455 57.788 58.200 0.071 0.000 1.021 533 S CB 1.597 64.825 63.200 0.047 0.000 1.018 533 S HN 0.654 nan 8.310 nan 0.000 0.532 534 S N 0.016 115.752 115.700 0.061 0.000 3.533 534 S HA -0.153 4.317 4.470 -0.001 0.000 0.347 534 S C 0.336 174.952 174.600 0.027 0.000 1.101 534 S CA 0.492 58.725 58.200 0.054 0.000 1.009 534 S CB -2.026 61.261 63.200 0.145 0.000 0.916 534 S HN 0.708 nan 8.310 nan 0.000 0.496 535 I N 1.786 122.319 120.570 -0.062 0.000 2.845 535 I HA -0.035 4.134 4.170 -0.001 0.000 0.296 535 I C 0.780 176.853 176.117 -0.073 0.000 1.216 535 I CA 0.661 61.870 61.300 -0.152 0.000 1.438 535 I CB 0.475 38.244 38.000 -0.386 0.000 1.342 535 I HN 0.159 nan 8.210 nan 0.000 0.577 536 S N 6.946 122.631 115.700 -0.025 0.000 2.429 536 S HA 0.448 4.918 4.470 -0.001 0.000 0.302 536 S C -0.404 174.241 174.600 0.076 0.000 1.115 536 S CA -0.591 57.625 58.200 0.027 0.000 1.095 536 S CB 0.832 64.062 63.200 0.050 0.000 0.987 536 S HN 0.207 nan 8.310 nan 0.000 0.474 537 L N 4.442 125.721 121.223 0.092 0.000 2.307 537 L HA 0.685 5.024 4.340 -0.001 0.000 0.282 537 L C -0.311 176.670 176.870 0.184 0.000 1.051 537 L CA -0.383 54.551 54.840 0.157 0.000 0.804 537 L CB 1.506 43.653 42.059 0.146 0.000 1.197 537 L HN 0.517 nan 8.230 nan 0.000 0.431 538 V N 0.142 120.201 119.914 0.242 0.000 2.808 538 V HA 0.640 4.760 4.120 -0.001 0.000 0.308 538 V C -0.462 175.803 176.094 0.283 0.000 1.099 538 V CA -0.612 61.832 62.300 0.240 0.000 0.920 538 V CB 1.922 33.878 31.823 0.222 0.000 1.014 538 V HN 0.697 nan 8.190 nan 0.000 0.425 539 S N 5.098 120.945 115.700 0.245 0.000 2.411 539 S HA 0.595 5.065 4.470 -0.001 0.000 0.294 539 S C -0.541 174.220 174.600 0.267 0.000 1.115 539 S CA -0.535 57.824 58.200 0.264 0.000 1.071 539 S CB 0.046 63.393 63.200 0.245 0.000 0.967 539 S HN 0.791 nan 8.310 nan 0.000 0.488 540 L N 5.202 126.628 121.223 0.339 0.000 2.295 540 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 540 L C 0.838 177.859 176.870 0.251 0.000 1.018 540 L CA 0.170 55.169 54.840 0.266 0.000 0.841 540 L CB 0.497 42.686 42.059 0.217 0.000 1.218 540 L HN 1.003 nan 8.230 nan 0.000 0.424 541 A N 4.424 127.350 122.820 0.176 0.000 5.218 541 A HA -0.301 4.018 4.320 -0.001 0.000 0.318 541 A C 1.365 179.045 177.584 0.161 0.000 1.887 541 A CA 1.278 53.401 52.037 0.145 0.000 0.712 541 A CB -1.971 17.105 19.000 0.126 0.000 1.343 541 A HN 0.947 nan 8.150 nan 0.000 0.377 542 G N -0.983 107.910 108.800 0.154 0.000 2.712 542 G HA2 0.397 4.357 3.960 -0.001 0.000 0.212 542 G HA3 0.397 4.357 3.960 -0.001 0.000 0.212 542 G C 0.541 175.588 174.900 0.244 0.000 1.142 542 G CA 1.596 46.788 45.100 0.153 0.000 0.789 542 G HN 1.366 nan 8.290 nan 0.000 0.535 543 S N -0.358 115.494 115.700 0.253 0.000 2.503 543 S HA 0.527 4.997 4.470 -0.001 0.000 0.301 543 S C -0.784 173.854 174.600 0.062 0.000 1.087 543 S CA -0.649 57.645 58.200 0.158 0.000 1.042 543 S CB 2.412 65.629 63.200 0.028 0.000 1.043 543 S HN 0.066 nan 8.310 nan 0.000 0.489 544 L N 3.530 124.606 121.223 -0.245 0.000 2.281 544 L HA 0.438 4.778 4.340 -0.001 0.000 0.285 544 L C -1.573 175.233 176.870 -0.107 0.000 1.074 544 L CA -0.316 54.377 54.840 -0.244 0.000 0.817 544 L CB 0.203 41.893 42.059 -0.615 0.000 1.168 544 L HN 0.724 nan 8.230 nan 0.000 0.434 545 Y N 2.751 123.182 120.300 0.220 0.000 2.487 545 Y HA 0.617 5.167 4.550 -0.001 0.000 0.337 545 Y C 0.330 176.465 175.900 0.392 0.000 1.076 545 Y CA -0.657 57.647 58.100 0.340 0.000 1.115 545 Y CB 2.007 40.635 38.460 0.281 0.000 1.235 545 Y HN 0.577 nan 8.280 nan 0.000 0.468 546 A N 3.045 126.253 122.820 0.647 0.000 2.330 546 A HA 0.809 5.129 4.320 -0.001 0.000 0.313 546 A C -1.426 176.414 177.584 0.427 0.000 1.124 546 A CA -0.561 51.742 52.037 0.444 0.000 0.774 546 A CB 0.313 19.532 19.000 0.364 0.000 1.198 546 A HN 0.643 nan 8.150 nan 0.000 0.465 547 I N 2.428 123.148 120.570 0.250 0.000 2.436 547 I HA 0.623 4.792 4.170 -0.001 0.000 0.289 547 I C 0.998 177.179 176.117 0.107 0.000 1.010 547 I CA 0.763 62.182 61.300 0.200 0.000 1.098 547 I CB 1.580 39.665 38.000 0.141 0.000 1.266 547 I HN 1.243 nan 8.210 nan 0.000 0.434 548 G N 4.228 113.100 108.800 0.120 0.000 2.574 548 G HA2 0.259 4.219 3.960 -0.001 0.000 0.286 548 G HA3 0.259 4.219 3.960 -0.001 0.000 0.286 548 G C 0.354 175.232 174.900 -0.036 0.000 1.212 548 G CA 0.177 45.285 45.100 0.015 0.000 0.979 548 G HN 1.906 nan 8.290 nan 0.000 0.557 549 G N -3.166 105.562 108.800 -0.121 0.000 2.592 549 G HA2 0.423 4.382 3.960 -0.001 0.000 0.684 549 G HA3 0.423 4.382 3.960 -0.001 0.000 0.684 549 G C -0.638 174.141 174.900 -0.203 0.000 1.291 549 G CA 0.108 45.167 45.100 -0.069 0.000 0.891 549 G HN 1.641 nan 8.290 nan 0.000 0.544 550 F N 1.319 121.259 119.950 -0.016 0.000 2.482 550 F HA 0.779 5.306 4.527 -0.001 0.000 0.331 550 F C 0.923 176.734 175.800 0.018 0.000 1.115 550 F CA 1.156 59.158 58.000 0.003 0.000 0.955 550 F CB 1.557 40.553 39.000 -0.005 0.000 1.136 550 F HN 2.165 nan 8.300 nan 0.000 0.452 551 A N 2.545 125.468 122.820 0.172 0.000 6.171 551 A HA -0.108 4.212 4.320 -0.001 0.000 0.224 551 A C -0.797 176.864 177.584 0.129 0.000 2.376 551 A CA -0.489 51.640 52.037 0.155 0.000 0.695 551 A CB -0.917 18.190 19.000 0.179 0.000 0.858 551 A HN 0.582 nan 8.150 nan 0.000 0.344 552 M N 0.254 119.942 119.600 0.147 0.000 2.113 552 M HA 0.676 5.156 4.480 -0.001 0.000 0.352 552 M C -0.495 175.976 176.300 0.285 0.000 1.170 552 M CA 0.346 55.765 55.300 0.199 0.000 1.053 552 M CB -0.144 32.570 32.600 0.191 0.000 1.601 552 M HN 0.571 nan 8.290 nan 0.000 0.459 553 I N 1.629 122.307 120.570 0.180 0.000 3.066 553 I HA 0.324 4.493 4.170 -0.001 0.000 0.307 553 I C -0.737 175.172 176.117 -0.346 0.000 1.366 553 I CA -0.835 60.424 61.300 -0.068 0.000 0.972 553 I CB 2.596 40.577 38.000 -0.032 0.000 1.307 553 I HN 0.585 nan 8.210 nan 0.000 0.470 560 F N 2.112 122.071 119.950 0.015 0.000 2.424 560 F HA 0.703 5.229 4.527 -0.001 0.000 0.356 560 F C 0.298 176.112 175.800 0.022 0.000 1.110 560 F CA 0.541 58.553 58.000 0.019 0.000 1.161 560 F CB 1.611 40.621 39.000 0.017 0.000 1.115 560 F HN 0.218 nan 8.300 nan 0.000 0.507 561 A N 5.233 128.138 122.820 0.141 0.000 2.587 561 A HA 0.766 5.086 4.320 -0.001 0.000 0.293 561 A C -2.946 174.709 177.584 0.118 0.000 1.087 561 A CA -2.042 50.060 52.037 0.109 0.000 0.692 561 A CB 1.378 20.416 19.000 0.063 0.000 1.291 561 A HN 0.372 nan 8.150 nan 0.000 0.407 562 P HA 0.222 nan 4.420 nan 0.000 0.260 562 P C -0.389 177.067 177.300 0.259 0.000 1.207 562 P CA 0.739 63.940 63.100 0.169 0.000 0.780 562 P CB 0.569 32.323 31.700 0.090 0.000 0.789 563 T N 1.429 116.143 114.554 0.268 0.000 2.886 563 T HA 0.238 4.588 4.350 -0.001 0.000 0.292 563 T C -0.723 173.990 174.700 0.022 0.000 1.012 563 T CA -0.951 61.272 62.100 0.205 0.000 0.982 563 T CB 0.922 69.832 68.868 0.069 0.000 1.018 563 T HN 0.320 nan 8.240 nan 0.000 0.451 564 E N 3.165 123.213 120.200 -0.254 0.000 2.415 564 E HA 0.347 4.697 4.350 -0.001 0.000 0.263 564 E C -0.859 175.555 176.600 -0.310 0.000 0.995 564 E CA -0.354 55.619 56.400 -0.711 0.000 0.915 564 E CB 0.512 29.764 29.700 -0.746 0.000 0.951 564 E HN 0.480 nan 8.360 nan 0.000 0.449 565 V N 5.220 124.978 119.914 -0.261 0.000 2.417 565 V HA 0.184 4.304 4.120 -0.001 0.000 0.291 565 V C -0.046 175.993 176.094 -0.093 0.000 1.024 565 V CA -0.940 61.301 62.300 -0.098 0.000 0.861 565 V CB 1.557 33.390 31.823 0.017 0.000 0.985 565 V HN 0.654 nan 8.190 nan 0.000 0.436 566 N N 4.077 122.733 118.700 -0.074 0.000 3.131 566 N HA 0.194 4.933 4.740 -0.001 0.000 0.312 566 N C -0.470 175.014 175.510 -0.043 0.000 1.433 566 N CA -0.256 52.750 53.050 -0.073 0.000 1.141 566 N CB 0.505 38.931 38.487 -0.102 0.000 1.431 566 N HN 0.893 nan 8.380 nan 0.000 0.523 567 D N -0.657 119.760 120.400 0.028 0.000 2.449 567 D HA 0.505 5.145 4.640 -0.001 0.000 0.250 567 D C -0.237 176.115 176.300 0.087 0.000 1.050 567 D CA -0.598 53.417 54.000 0.025 0.000 1.024 567 D CB 1.198 42.031 40.800 0.055 0.000 1.218 567 D HN -0.135 nan 8.370 nan 0.000 0.566 568 I N -0.547 120.030 120.570 0.011 0.000 2.545 568 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 568 I C -1.132 175.018 176.117 0.056 0.000 1.040 568 I CA -0.363 61.040 61.300 0.172 0.000 1.068 568 I CB 1.671 39.805 38.000 0.222 0.000 1.251 568 I HN 0.352 nan 8.210 nan 0.000 0.424 569 W N 4.603 126.125 121.300 0.370 0.000 2.820 569 W HA 0.711 5.371 4.660 -0.001 0.000 0.350 569 W C -0.478 176.320 176.519 0.465 0.000 1.116 569 W CA -0.778 56.804 57.345 0.394 0.000 1.146 569 W CB 1.323 31.021 29.460 0.397 0.000 1.433 569 W HN 0.145 nan 8.180 nan 0.000 0.561 570 K N 1.608 122.342 120.400 0.557 0.000 2.507 570 K HA 0.262 4.582 4.320 -0.001 0.000 0.251 570 K C -1.726 174.894 176.600 0.033 0.000 0.943 570 K CA -0.935 55.405 56.287 0.088 0.000 0.794 570 K CB 1.584 33.969 32.500 -0.190 0.000 1.188 570 K HN 0.531 nan 8.250 nan 0.000 0.428 571 Y N 3.610 123.651 120.300 -0.432 0.000 2.465 571 Y HA 0.060 4.610 4.550 -0.001 0.000 0.331 571 Y C -0.321 175.321 175.900 -0.429 0.000 1.102 571 Y CA 0.201 57.811 58.100 -0.817 0.000 1.358 571 Y CB 0.783 38.563 38.460 -1.133 0.000 1.213 571 Y HN 0.441 nan 8.280 nan 0.000 0.525 572 E N 6.508 126.204 120.200 -0.841 0.000 2.044 572 E HA 0.019 4.369 4.350 -0.001 0.000 0.282 572 E C 0.108 176.221 176.600 -0.811 0.000 1.031 572 E CA -0.138 55.909 56.400 -0.589 0.000 0.824 572 E CB 0.845 30.329 29.700 -0.360 0.000 1.076 572 E HN 0.830 nan 8.360 nan 0.000 0.395 573 D N 1.820 121.956 120.400 -0.440 0.000 2.092 573 D HA -0.119 4.521 4.640 -0.001 0.000 0.193 573 D C -0.114 176.085 176.300 -0.168 0.000 0.994 573 D CA 1.320 55.210 54.000 -0.184 0.000 0.828 573 D CB 0.245 41.102 40.800 0.096 0.000 0.963 573 D HN 0.402 nan 8.370 nan 0.000 0.450 574 D N 0.575 120.894 120.400 -0.134 0.000 2.390 574 D HA 0.118 4.758 4.640 -0.001 0.000 0.249 574 D C 0.982 177.185 176.300 -0.161 0.000 1.144 574 D CA 0.282 54.217 54.000 -0.108 0.000 0.880 574 D CB 1.414 42.170 40.800 -0.074 0.000 1.182 574 D HN 0.081 nan 8.370 nan 0.000 0.451 575 K N 0.704 121.028 120.400 -0.126 0.000 3.030 575 K HA -0.216 4.104 4.320 -0.001 0.000 0.384 575 K C -0.358 176.146 176.600 -0.160 0.000 0.560 575 K CA 0.953 57.163 56.287 -0.129 0.000 1.690 575 K CB -0.817 31.599 32.500 -0.139 0.000 1.009 575 K HN 0.523 nan 8.250 nan 0.000 0.444 576 K N 1.300 121.525 120.400 -0.291 0.000 3.239 576 K HA -0.220 4.100 4.320 -0.001 0.000 0.270 576 K C -0.853 175.567 176.600 -0.300 0.000 1.049 576 K CA 1.585 57.682 56.287 -0.317 0.000 0.769 576 K CB -1.668 30.828 32.500 -0.007 0.000 1.305 576 K HN 0.684 nan 8.250 nan 0.000 0.469 577 E N -0.477 119.423 120.200 -0.499 0.000 2.343 577 E HA 0.481 4.831 4.350 -0.001 0.000 0.270 577 E C -0.981 175.415 176.600 -0.340 0.000 0.895 577 E CA -1.164 55.085 56.400 -0.252 0.000 0.767 577 E CB 1.038 30.678 29.700 -0.099 0.000 1.248 577 E HN 0.191 nan 8.360 nan 0.000 0.440 578 W N 1.562 122.879 121.300 0.029 0.000 2.335 578 W HA 0.531 5.190 4.660 -0.001 0.000 0.306 578 W C -0.213 176.459 176.519 0.256 0.000 1.216 578 W CA -0.447 56.971 57.345 0.121 0.000 1.237 578 W CB 1.651 31.074 29.460 -0.062 0.000 1.243 578 W HN 0.607 nan 8.180 nan 0.000 0.493 579 A N 3.095 126.194 122.820 0.466 0.000 2.288 579 A HA 0.696 5.016 4.320 -0.001 0.000 0.320 579 A C 0.294 178.025 177.584 0.246 0.000 1.217 579 A CA -0.710 51.513 52.037 0.310 0.000 0.840 579 A CB 0.408 19.470 19.000 0.104 0.000 1.179 579 A HN 0.755 nan 8.150 nan 0.000 0.504 580 G N 1.486 110.211 108.800 -0.125 0.000 2.334 580 G HA2 0.367 4.327 3.960 -0.001 0.000 0.261 580 G HA3 0.367 4.327 3.960 -0.001 0.000 0.261 580 G C 0.364 175.055 174.900 -0.349 0.000 1.257 580 G CA -0.073 44.542 45.100 -0.809 0.000 0.935 580 G HN 0.697 nan 8.290 nan 0.000 0.480 581 M N 2.022 121.454 119.600 -0.282 0.000 2.557 581 M HA 0.420 4.899 4.480 -0.001 0.000 0.262 581 M C 0.531 176.801 176.300 -0.050 0.000 1.168 581 M CA 0.845 56.120 55.300 -0.042 0.000 1.194 581 M CB 0.266 32.966 32.600 0.166 0.000 1.311 581 M HN 0.380 nan 8.290 nan 0.000 0.489 582 L N 0.207 121.367 121.223 -0.107 0.000 2.516 582 L HA 0.268 4.608 4.340 -0.001 0.000 0.267 582 L C 0.279 177.063 176.870 -0.143 0.000 0.957 582 L CA -0.304 54.497 54.840 -0.064 0.000 0.860 582 L CB 1.689 43.758 42.059 0.017 0.000 1.265 582 L HN 0.101 nan 8.230 nan 0.000 0.403 583 K N 2.501 122.828 120.400 -0.122 0.000 2.025 583 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 583 K C 0.273 176.825 176.600 -0.081 0.000 1.049 583 K CA 1.234 57.453 56.287 -0.114 0.000 0.933 583 K CB 0.344 32.795 32.500 -0.083 0.000 0.714 583 K HN 0.617 nan 8.250 nan 0.000 0.438 584 E N 0.243 120.395 120.200 -0.080 0.000 2.275 584 E HA 0.304 4.654 4.350 -0.001 0.000 0.270 584 E C -1.844 174.689 176.600 -0.111 0.000 0.882 584 E CA -0.596 55.751 56.400 -0.088 0.000 0.758 584 E CB 1.631 31.283 29.700 -0.081 0.000 1.195 584 E HN 0.247 nan 8.360 nan 0.000 0.419 585 I N 5.737 126.224 120.570 -0.138 0.000 2.468 585 I HA 0.307 4.476 4.170 -0.001 0.000 0.284 585 I C 1.042 177.041 176.117 -0.196 0.000 1.038 585 I CA -0.557 60.639 61.300 -0.173 0.000 1.083 585 I CB 0.743 38.602 38.000 -0.235 0.000 1.223 585 I HN 0.680 nan 8.210 nan 0.000 0.443 586 R N 5.210 125.520 120.500 -0.318 0.000 2.189 586 R HA -0.114 4.226 4.340 -0.001 0.000 0.223 586 R C 0.317 176.447 176.300 -0.282 0.000 1.092 586 R CA 1.317 57.220 56.100 -0.327 0.000 0.989 586 R CB -0.560 29.506 30.300 -0.389 0.000 0.876 586 R HN 0.689 nan 8.270 nan 0.000 0.457 587 Y N 0.962 121.222 120.300 -0.068 0.000 2.497 587 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 587 Y C 2.626 178.498 175.900 -0.047 0.000 1.137 587 Y CA 0.516 58.587 58.100 -0.048 0.000 1.285 587 Y CB -0.039 38.395 38.460 -0.042 0.000 0.991 587 Y HN 0.250 nan 8.280 nan 0.000 0.556 588 A N -0.560 122.278 122.820 0.029 0.000 2.119 588 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 588 A C 1.419 178.995 177.584 -0.013 0.000 1.152 588 A CA 0.394 52.430 52.037 -0.002 0.000 0.708 588 A CB -0.442 18.526 19.000 -0.053 0.000 0.805 588 A HN 0.204 nan 8.150 nan 0.000 0.460 589 S N -0.104 115.578 115.700 -0.029 0.000 2.509 589 S HA 0.384 4.854 4.470 -0.001 0.000 0.287 589 S C 1.367 175.970 174.600 0.005 0.000 1.248 589 S CA 0.752 58.929 58.200 -0.039 0.000 1.089 589 S CB -0.338 62.830 63.200 -0.053 0.000 0.900 589 S HN 1.789 nan 8.310 nan 0.000 0.496 590 G N 3.151 111.957 108.800 0.010 0.000 2.184 590 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.264 590 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.264 590 G C 0.217 175.145 174.900 0.047 0.000 0.975 590 G CA 0.156 45.283 45.100 0.045 0.000 0.642 590 G HN 1.430 nan 8.290 nan 0.000 0.536 591 A N 0.383 123.230 122.820 0.046 0.000 2.309 591 A HA 0.782 5.102 4.320 -0.001 0.000 0.298 591 A C 0.806 178.416 177.584 0.043 0.000 1.165 591 A CA 0.785 52.872 52.037 0.084 0.000 0.821 591 A CB 0.656 19.715 19.000 0.097 0.000 1.102 591 A HN 1.859 nan 8.150 nan 0.000 0.500 592 S N 0.602 116.343 115.700 0.068 0.000 2.592 592 S HA 0.504 4.973 4.470 -0.001 0.000 0.271 592 S C -0.100 174.584 174.600 0.140 0.000 1.326 592 S CA -0.500 57.744 58.200 0.073 0.000 1.024 592 S CB 0.502 63.779 63.200 0.129 0.000 0.921 592 S HN 0.772 nan 8.310 nan 0.000 0.527 593 C N 2.855 122.230 119.300 0.124 0.000 2.547 593 C HA 0.821 5.280 4.460 -0.001 0.000 0.313 593 C C -1.008 174.072 174.990 0.151 0.000 1.191 593 C CA -0.765 58.334 59.018 0.135 0.000 1.474 593 C CB 0.683 28.495 27.740 0.119 0.000 2.081 593 C HN 0.790 nan 8.230 nan 0.000 0.476 594 L N 2.440 123.757 121.223 0.158 0.000 2.482 594 L HA 0.717 5.056 4.340 -0.001 0.000 0.263 594 L C 0.182 177.139 176.870 0.145 0.000 0.957 594 L CA -0.526 54.410 54.840 0.161 0.000 0.836 594 L CB 1.484 43.647 42.059 0.173 0.000 1.324 594 L HN 0.873 nan 8.230 nan 0.000 0.406 595 A N 1.459 124.366 122.820 0.145 0.000 2.366 595 A HA 0.757 5.077 4.320 -0.001 0.000 0.272 595 A C 0.030 177.684 177.584 0.116 0.000 1.135 595 A CA -0.038 52.075 52.037 0.127 0.000 0.804 595 A CB 0.642 19.729 19.000 0.145 0.000 1.064 595 A HN 0.685 nan 8.150 nan 0.000 0.499 596 T N 1.318 115.927 114.554 0.091 0.000 2.868 596 T HA 0.497 4.847 4.350 -0.001 0.000 0.306 596 T C -0.910 173.823 174.700 0.055 0.000 1.224 596 T CA -0.703 61.443 62.100 0.077 0.000 1.012 596 T CB 0.936 69.847 68.868 0.072 0.000 1.221 596 T HN 0.660 nan 8.240 nan 0.000 0.499 597 R N 2.870 123.398 120.500 0.046 0.000 2.230 597 R HA 0.526 4.866 4.340 -0.001 0.000 0.337 597 R C -0.583 175.725 176.300 0.013 0.000 1.063 597 R CA -0.378 55.741 56.100 0.032 0.000 0.935 597 R CB 0.411 30.733 30.300 0.036 0.000 1.121 597 R HN 0.425 nan 8.270 nan 0.000 0.486 598 L N 2.579 123.803 121.223 0.001 0.000 2.322 598 L HA 0.348 4.688 4.340 -0.001 0.000 0.279 598 L C 0.074 176.928 176.870 -0.026 0.000 1.036 598 L CA -1.056 53.771 54.840 -0.022 0.000 0.807 598 L CB 1.360 43.398 42.059 -0.035 0.000 1.226 598 L HN 0.467 nan 8.230 nan 0.000 0.433 599 N N 3.616 122.296 118.700 -0.033 0.000 2.420 599 N HA 0.148 4.888 4.740 -0.001 0.000 0.262 599 N C 1.023 176.490 175.510 -0.071 0.000 1.144 599 N CA -0.103 52.931 53.050 -0.026 0.000 0.952 599 N CB 1.666 40.140 38.487 -0.022 0.000 1.081 599 N HN 0.579 nan 8.380 nan 0.000 0.480 600 L N 1.516 122.697 121.223 -0.069 0.000 2.042 600 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 600 L C 2.657 179.406 176.870 -0.202 0.000 1.076 600 L CA 1.632 56.371 54.840 -0.169 0.000 0.749 600 L CB -0.665 41.316 42.059 -0.130 0.000 0.893 600 L HN 0.556 nan 8.230 nan 0.000 0.432 601 F N -0.227 119.623 119.950 -0.168 0.000 2.641 601 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 601 F C 2.273 177.993 175.800 -0.134 0.000 1.146 601 F CA 1.080 58.972 58.000 -0.180 0.000 1.464 601 F CB -0.563 nan 39.000 nan 0.000 1.101 601 F HN -0.005 nan 8.300 nan 0.000 0.585 602 K N 0.198 120.527 120.400 -0.118 0.000 2.426 602 K HA 0.259 4.579 4.320 -0.001 0.000 0.193 602 K C 0.556 177.092 176.600 -0.106 0.000 1.028 602 K CA 0.272 56.497 56.287 -0.103 0.000 1.047 602 K CB -0.083 32.361 32.500 -0.094 0.000 0.821 602 K HN 0.536 nan 8.250 nan 0.000 0.513 603 L N 0.525 121.667 121.223 -0.134 0.000 2.439 603 L HA 0.182 4.522 4.340 -0.001 0.000 0.259 603 L C 0.410 177.247 176.870 -0.056 0.000 1.129 603 L CA -0.349 54.424 54.840 -0.112 0.000 0.803 603 L CB 1.091 43.023 42.059 -0.212 0.000 1.161 603 L HN -0.200 nan 8.230 nan 0.000 0.462 604 S N -0.504 115.205 115.700 0.015 0.000 2.566 604 S HA 0.424 4.894 4.470 -0.001 0.000 0.298 604 S C -0.714 173.961 174.600 0.125 0.000 1.083 604 S CA -0.890 57.335 58.200 0.042 0.000 0.978 604 S CB 1.874 65.081 63.200 0.011 0.000 1.073 604 S HN 0.346 nan 8.310 nan 0.000 0.491 605 K N 1.619 122.082 120.400 0.104 0.000 2.350 605 K HA 0.351 4.671 4.320 -0.001 0.000 0.279 605 K C -0.303 176.314 176.600 0.028 0.000 1.027 605 K CA -0.037 56.305 56.287 0.090 0.000 0.969 605 K CB 0.355 32.893 32.500 0.063 0.000 0.954 605 K HN 0.415 nan 8.250 nan 0.000 0.474 606 L N 0.000 121.214 121.223 -0.014 0.000 2.949 606 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 606 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 606 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 606 L HN 0.000 nan 8.230 nan 0.000 0.502