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 3iw4_1_C DATA FIRST_RESID 330 DATA SEQUENCE NLDRVKLTDF NFLMVLGKGS FGKVMLADRK GTEELYAIKI LKKDVVIQDD DATA SEQUENCE DVECTMVEKR VLALLDKPPF LTQLHSCFQT VDRLYFVMEY VNGGDLMYHI DATA SEQUENCE QQVGKFKEPQ AVFYAAEISI GLFFLHKRGI IYRDLKLDNV MLDSEGHIKI DATA SEQUENCE ADFGMCKEHM MDGVTTREFC GTPDYIAPEI IAYQPYGKSV DWWAYGVLLY DATA SEQUENCE EMLAGQPPFD GEDEDELFQS IMEHNVSYPK SLSKEAVSIC KGLMTKHPAK DATA SEQUENCE RLGCGPEGER DVREHAFFRR IDWEKLENRE IQPPFKPKVX XXXXXXFDKF DATA SEQUENCE FTRGQPVLXP PDQLVIANID QSDFEGFXYV NPQFVHPILQ S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 330 N HA 0.000 nan 4.740 nan 0.000 0.220 330 N C 0.000 175.500 175.510 -0.017 0.000 1.280 330 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 330 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 331 L N 0.077 121.283 121.223 -0.027 0.000 2.393 331 L HA 0.450 4.789 4.340 -0.001 0.000 0.260 331 L C 0.165 177.012 176.870 -0.037 0.000 1.002 331 L CA -0.655 54.158 54.840 -0.045 0.000 0.818 331 L CB 1.864 43.873 42.059 -0.083 0.000 1.369 331 L HN 0.031 nan 8.230 nan 0.000 0.412 332 D N 1.495 121.877 120.400 -0.030 0.000 3.008 332 D HA 0.031 4.670 4.640 -0.001 0.000 0.242 332 D C 0.375 176.683 176.300 0.014 0.000 1.222 332 D CA -0.056 53.965 54.000 0.034 0.000 0.883 332 D CB -0.053 40.843 40.800 0.160 0.000 1.110 332 D HN 0.280 nan 8.370 nan 0.000 0.455 333 R N 0.166 120.636 120.500 -0.051 0.000 2.537 333 R HA 0.319 4.658 4.340 -0.001 0.000 0.280 333 R C -0.985 175.256 176.300 -0.098 0.000 1.058 333 R CA -0.119 55.931 56.100 -0.083 0.000 1.057 333 R CB 0.749 30.989 30.300 -0.101 0.000 0.973 333 R HN 0.029 nan 8.270 nan 0.000 0.438 334 V N 3.908 123.733 119.914 -0.149 0.000 2.962 334 V HA 0.459 4.578 4.120 -0.001 0.000 0.313 334 V C -1.087 174.688 176.094 -0.531 0.000 1.099 334 V CA -0.807 61.352 62.300 -0.236 0.000 0.971 334 V CB 2.465 34.219 31.823 -0.116 0.000 1.028 334 V HN 0.854 nan 8.190 nan 0.000 0.430 335 K N 2.396 122.513 120.400 -0.472 0.000 2.313 335 K HA 0.482 4.802 4.320 -0.001 0.000 0.235 335 K C 0.352 176.758 176.600 -0.324 0.000 1.035 335 K CA -0.689 55.230 56.287 -0.613 0.000 0.868 335 K CB 1.438 33.748 32.500 -0.317 0.000 1.232 335 K HN 0.490 nan 8.250 nan 0.000 0.459 336 L N 1.245 122.354 121.223 -0.190 0.000 2.083 336 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 336 L C 1.794 178.672 176.870 0.014 0.000 1.083 336 L CA 2.223 57.074 54.840 0.019 0.000 0.752 336 L CB -0.898 41.123 42.059 -0.063 0.000 0.899 336 L HN 0.937 nan 8.230 nan 0.000 0.433 337 T N -4.467 110.046 114.554 -0.069 0.000 3.098 337 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 337 T C 1.365 175.987 174.700 -0.130 0.000 1.145 337 T CA 0.984 63.025 62.100 -0.099 0.000 1.092 337 T CB -0.655 68.153 68.868 -0.099 0.000 0.908 337 T HN 0.366 nan 8.240 nan 0.000 0.526 338 D N 0.249 120.554 120.400 -0.158 0.000 2.347 338 D HA 0.188 4.827 4.640 -0.001 0.000 0.213 338 D C -0.136 175.814 176.300 -0.584 0.000 0.985 338 D CA 0.428 54.175 54.000 -0.421 0.000 0.879 338 D CB 0.090 40.486 40.800 -0.673 0.000 0.919 338 D HN 0.469 nan 8.370 nan 0.000 0.526 339 F N 0.339 120.191 119.950 -0.163 0.000 2.579 339 F HA 0.357 4.884 4.527 -0.001 0.000 0.324 339 F C 0.480 176.181 175.800 -0.166 0.000 1.058 339 F CA -1.290 56.643 58.000 -0.112 0.000 0.944 339 F CB 1.149 40.128 39.000 -0.035 0.000 1.245 339 F HN -0.411 nan 8.300 nan 0.000 0.477 340 N N 1.422 120.194 118.700 0.119 0.000 2.424 340 N HA 0.280 5.019 4.740 -0.001 0.000 0.271 340 N C -1.149 174.474 175.510 0.188 0.000 0.985 340 N CA -0.487 52.584 53.050 0.035 0.000 0.921 340 N CB 0.833 39.341 38.487 0.035 0.000 1.149 340 N HN 0.253 nan 8.380 nan 0.000 0.492 341 F N 2.257 122.256 119.950 0.081 0.000 2.557 341 F HA 0.076 4.603 4.527 -0.001 0.000 0.384 341 F C 1.752 177.570 175.800 0.031 0.000 1.057 341 F CA -0.397 57.635 58.000 0.054 0.000 1.169 341 F CB -0.021 39.008 39.000 0.048 0.000 1.070 341 F HN 0.370 nan 8.300 nan 0.000 0.554 342 L N 3.169 124.515 121.223 0.205 0.000 2.116 342 L HA 0.148 4.487 4.340 -0.001 0.000 0.200 342 L C 0.621 177.529 176.870 0.064 0.000 1.084 342 L CA 0.790 55.688 54.840 0.097 0.000 0.766 342 L CB -0.240 41.844 42.059 0.042 0.000 0.930 342 L HN 0.626 nan 8.230 nan 0.000 0.453 343 M N -3.249 116.367 119.600 0.027 0.000 2.949 343 M HA 0.421 4.900 4.480 -0.001 0.000 0.270 343 M C -1.206 175.078 176.300 -0.026 0.000 1.221 343 M CA -0.833 54.472 55.300 0.008 0.000 0.818 343 M CB 2.243 34.849 32.600 0.011 0.000 1.635 343 M HN -0.375 nan 8.290 nan 0.000 0.492 344 V N 2.660 122.564 119.914 -0.017 0.000 2.470 344 V HA 0.105 4.224 4.120 -0.001 0.000 0.276 344 V C 1.180 177.277 176.094 0.005 0.000 1.040 344 V CA -0.157 62.131 62.300 -0.020 0.000 1.008 344 V CB 0.535 32.358 31.823 0.000 0.000 0.990 344 V HN 0.779 nan 8.190 nan 0.000 0.477 345 L N 3.954 125.175 121.223 -0.003 0.000 2.109 345 L HA 0.268 4.607 4.340 -0.001 0.000 0.207 345 L C 1.167 178.066 176.870 0.047 0.000 1.086 345 L CA 1.438 56.292 54.840 0.023 0.000 0.760 345 L CB -0.165 41.906 42.059 0.020 0.000 0.910 345 L HN 0.869 nan 8.230 nan 0.000 0.437 346 G N -1.035 107.809 108.800 0.074 0.000 2.349 346 G HA2 0.361 4.321 3.960 -0.001 0.000 0.294 346 G HA3 0.361 4.321 3.960 -0.001 0.000 0.294 346 G C -1.774 173.322 174.900 0.326 0.000 1.380 346 G CA -0.683 44.528 45.100 0.185 0.000 0.811 346 G HN -0.128 nan 8.290 nan 0.000 0.519 347 K N -1.093 119.507 120.400 0.334 0.000 2.512 347 K HA 0.811 5.131 4.320 -0.001 0.000 0.263 347 K C -0.146 176.216 176.600 -0.397 0.000 0.966 347 K CA -0.200 56.163 56.287 0.127 0.000 0.851 347 K CB 2.713 35.219 32.500 0.012 0.000 1.395 347 K HN 1.540 nan 8.250 nan 0.000 0.440 348 G N -0.553 107.768 108.800 -0.798 0.000 2.344 348 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.282 348 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.282 348 G C 0.267 174.701 174.900 -0.776 0.000 1.281 348 G CA -0.162 44.392 45.100 -0.910 0.000 0.877 348 G HN 0.456 nan 8.290 nan 0.000 0.494 349 S N -0.141 115.221 115.700 -0.563 0.000 2.402 349 S HA -0.191 4.278 4.470 -0.001 0.000 0.233 349 S C 2.031 176.502 174.600 -0.214 0.000 1.030 349 S CA 2.304 60.329 58.200 -0.291 0.000 1.003 349 S CB -0.780 62.311 63.200 -0.182 0.000 0.813 349 S HN 1.232 nan 8.310 nan 0.000 0.477 350 F N 1.721 121.637 119.950 -0.057 0.000 2.802 350 F HA 0.490 5.017 4.527 -0.001 0.000 0.302 350 F C 1.232 176.992 175.800 -0.067 0.000 1.211 350 F CA -0.417 57.541 58.000 -0.071 0.000 1.431 350 F CB -1.181 37.771 39.000 -0.079 0.000 1.114 350 F HN 0.439 nan 8.300 nan 0.000 0.567 351 G N 1.461 110.337 108.800 0.128 0.000 2.584 351 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.229 351 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.229 351 G C -0.929 174.108 174.900 0.229 0.000 1.320 351 G CA -0.248 44.930 45.100 0.130 0.000 0.891 351 G HN 0.631 nan 8.290 nan 0.000 0.573 352 K N -0.336 120.140 120.400 0.127 0.000 2.240 352 K HA 0.605 4.925 4.320 -0.001 0.000 0.271 352 K C -0.558 176.079 176.600 0.062 0.000 1.018 352 K CA -0.691 55.655 56.287 0.098 0.000 0.874 352 K CB 1.331 33.824 32.500 -0.012 0.000 1.098 352 K HN 0.509 nan 8.250 nan 0.000 0.458 353 V N 6.063 126.018 119.914 0.067 0.000 2.334 353 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 353 V C -0.317 175.736 176.094 -0.069 0.000 1.016 353 V CA -0.786 61.485 62.300 -0.048 0.000 0.832 353 V CB 1.152 32.870 31.823 -0.176 0.000 0.999 353 V HN 0.854 nan 8.190 nan 0.000 0.439 354 M N 5.110 124.638 119.600 -0.121 0.000 2.363 354 M HA 0.594 5.073 4.480 -0.001 0.000 0.343 354 M C -0.900 175.333 176.300 -0.113 0.000 1.165 354 M CA -0.623 54.572 55.300 -0.175 0.000 1.046 354 M CB 1.628 33.979 32.600 -0.415 0.000 1.648 354 M HN 0.599 nan 8.290 nan 0.000 0.452 355 L N 4.655 125.819 121.223 -0.098 0.000 2.281 355 L HA 0.809 5.149 4.340 -0.001 0.000 0.285 355 L C -1.000 175.862 176.870 -0.014 0.000 1.074 355 L CA 0.277 55.041 54.840 -0.126 0.000 0.817 355 L CB 0.354 42.273 42.059 -0.232 0.000 1.168 355 L HN 0.798 nan 8.230 nan 0.000 0.434 356 A N 3.738 126.596 122.820 0.064 0.000 2.423 356 A HA 0.672 4.991 4.320 -0.001 0.000 0.304 356 A C -1.451 176.292 177.584 0.265 0.000 1.104 356 A CA -0.581 51.599 52.037 0.238 0.000 0.757 356 A CB 1.281 20.503 19.000 0.370 0.000 1.313 356 A HN 0.749 nan 8.150 nan 0.000 0.423 357 D N -0.185 120.387 120.400 0.287 0.000 2.362 357 D HA 0.435 5.075 4.640 -0.001 0.000 0.247 357 D C -0.255 176.195 176.300 0.250 0.000 1.050 357 D CA -0.451 53.684 54.000 0.225 0.000 0.839 357 D CB 1.138 42.007 40.800 0.115 0.000 1.283 357 D HN 0.464 nan 8.370 nan 0.000 0.477 358 R N 3.324 123.947 120.500 0.206 0.000 2.205 358 R HA 0.184 4.524 4.340 -0.001 0.000 0.342 358 R C -0.044 176.195 176.300 -0.102 0.000 1.058 358 R CA -0.749 55.324 56.100 -0.045 0.000 0.904 358 R CB 0.330 30.635 30.300 0.008 0.000 1.089 358 R HN 0.504 nan 8.270 nan 0.000 0.471 359 K N 3.420 123.719 120.400 -0.167 0.000 2.502 359 K HA -0.218 4.102 4.320 -0.001 0.000 0.268 359 K C 0.780 177.298 176.600 -0.137 0.000 1.025 359 K CA 1.726 57.926 56.287 -0.146 0.000 1.139 359 K CB 0.016 32.402 32.500 -0.191 0.000 0.810 359 K HN 0.868 nan 8.250 nan 0.000 0.483 360 G N 2.203 110.951 108.800 -0.088 0.000 3.586 360 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.212 360 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.212 360 G C 0.316 175.188 174.900 -0.047 0.000 1.411 360 G CA 0.381 45.437 45.100 -0.072 0.000 0.898 360 G HN 1.043 nan 8.290 nan 0.000 0.575 361 T N -1.595 112.936 114.554 -0.038 0.000 2.852 361 T HA 0.696 5.045 4.350 -0.001 0.000 0.281 361 T C 0.831 175.537 174.700 0.009 0.000 0.993 361 T CA 0.814 62.908 62.100 -0.010 0.000 0.933 361 T CB 2.131 71.006 68.868 0.011 0.000 1.187 361 T HN 0.212 nan 8.240 nan 0.000 0.559 362 E N -0.563 119.648 120.200 0.018 0.000 2.474 362 E HA 0.204 4.553 4.350 -0.001 0.000 0.195 362 E C 0.332 176.958 176.600 0.044 0.000 1.039 362 E CA -0.018 56.397 56.400 0.026 0.000 0.881 362 E CB 0.157 29.869 29.700 0.019 0.000 0.970 362 E HN 0.671 nan 8.360 nan 0.000 0.486 363 E N 0.149 120.385 120.200 0.060 0.000 2.283 363 E HA 0.216 4.566 4.350 -0.001 0.000 0.278 363 E C -0.988 175.655 176.600 0.072 0.000 1.027 363 E CA -0.556 55.876 56.400 0.054 0.000 0.843 363 E CB 0.654 30.397 29.700 0.072 0.000 1.062 363 E HN -0.007 nan 8.360 nan 0.000 0.401 364 L N 4.001 125.209 121.223 -0.025 0.000 2.331 364 L HA 0.432 4.771 4.340 -0.001 0.000 0.275 364 L C -1.076 175.713 176.870 -0.135 0.000 1.022 364 L CA -0.454 54.392 54.840 0.010 0.000 0.812 364 L CB 0.859 42.898 42.059 -0.033 0.000 1.257 364 L HN 0.494 nan 8.230 nan 0.000 0.435 365 Y N 0.304 120.664 120.300 0.101 0.000 2.570 365 Y HA 0.769 5.318 4.550 -0.001 0.000 0.345 365 Y C 0.134 176.044 175.900 0.017 0.000 1.014 365 Y CA -1.230 56.937 58.100 0.112 0.000 1.063 365 Y CB 1.781 40.304 38.460 0.105 0.000 1.272 365 Y HN 0.601 nan 8.280 nan 0.000 0.477 366 A N 2.666 125.628 122.820 0.237 0.000 2.290 366 A HA 0.779 5.098 4.320 -0.001 0.000 0.310 366 A C -0.875 176.771 177.584 0.103 0.000 1.202 366 A CA -0.505 51.608 52.037 0.127 0.000 0.837 366 A CB -0.031 19.063 19.000 0.156 0.000 1.139 366 A HN 0.672 nan 8.150 nan 0.000 0.509 367 I N 2.604 123.189 120.570 0.026 0.000 2.448 367 I HA 0.244 4.413 4.170 -0.001 0.000 0.281 367 I C 0.033 176.166 176.117 0.026 0.000 1.027 367 I CA -0.502 60.814 61.300 0.026 0.000 1.111 367 I CB 1.633 39.608 38.000 -0.041 0.000 1.236 367 I HN 0.745 nan 8.210 nan 0.000 0.452 368 K N 7.460 127.921 120.400 0.100 0.000 2.322 368 K HA 0.527 4.846 4.320 -0.001 0.000 0.283 368 K C -0.994 175.665 176.600 0.099 0.000 1.042 368 K CA -0.114 56.226 56.287 0.087 0.000 0.958 368 K CB 0.893 33.442 32.500 0.082 0.000 0.984 368 K HN 0.567 nan 8.250 nan 0.000 0.473 369 I N 5.993 126.543 120.570 -0.033 0.000 2.509 369 I HA 0.322 4.491 4.170 -0.001 0.000 0.293 369 I C -0.655 175.350 176.117 -0.187 0.000 1.020 369 I CA -1.010 60.154 61.300 -0.227 0.000 1.088 369 I CB 1.579 39.420 38.000 -0.265 0.000 1.267 369 I HN 0.499 nan 8.210 nan 0.000 0.430 370 L N 5.456 126.506 121.223 -0.288 0.000 2.362 370 L HA 0.492 4.831 4.340 -0.001 0.000 0.271 370 L C -0.358 176.332 176.870 -0.300 0.000 1.002 370 L CA -0.945 53.766 54.840 -0.216 0.000 0.818 370 L CB 2.214 44.187 42.059 -0.143 0.000 1.298 370 L HN 0.459 nan 8.230 nan 0.000 0.420 371 K N 2.058 122.341 120.400 -0.194 0.000 2.285 371 K HA 0.184 4.503 4.320 -0.001 0.000 0.286 371 K C 0.543 177.048 176.600 -0.159 0.000 1.072 371 K CA -0.295 55.892 56.287 -0.168 0.000 0.913 371 K CB 1.392 33.836 32.500 -0.094 0.000 1.067 371 K HN 0.456 nan 8.250 nan 0.000 0.479 372 K N 1.616 121.883 120.400 -0.221 0.000 2.044 372 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 372 K C 1.437 178.052 176.600 0.025 0.000 1.049 372 K CA 2.141 58.319 56.287 -0.182 0.000 0.927 372 K CB 0.032 32.390 32.500 -0.237 0.000 0.713 372 K HN 0.689 nan 8.250 nan 0.000 0.443 373 D N 0.499 120.904 120.400 0.008 0.000 2.178 373 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 373 D C 1.839 178.152 176.300 0.022 0.000 0.974 373 D CA 0.947 54.966 54.000 0.033 0.000 0.841 373 D CB -0.440 40.371 40.800 0.018 0.000 0.953 373 D HN 0.035 nan 8.370 nan 0.000 0.478 374 V N 0.903 120.815 119.914 -0.003 0.000 2.283 374 V HA -0.205 3.915 4.120 -0.001 0.000 0.243 374 V C 2.980 179.082 176.094 0.014 0.000 1.039 374 V CA 1.137 63.435 62.300 -0.003 0.000 1.016 374 V CB -0.544 31.266 31.823 -0.021 0.000 0.650 374 V HN 0.083 nan 8.190 nan 0.000 0.449 375 V N 0.180 120.103 119.914 0.016 0.000 2.313 375 V HA -0.346 3.773 4.120 -0.001 0.000 0.253 375 V C 2.181 178.323 176.094 0.079 0.000 1.070 375 V CA 2.572 64.904 62.300 0.053 0.000 1.057 375 V CB -0.506 31.363 31.823 0.076 0.000 0.653 375 V HN 0.462 nan 8.190 nan 0.000 0.450 376 I N -0.781 119.845 120.570 0.093 0.000 2.286 376 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 376 I C 2.543 178.682 176.117 0.036 0.000 1.104 376 I CA 1.082 62.424 61.300 0.070 0.000 1.397 376 I CB -0.572 37.474 38.000 0.077 0.000 1.072 376 I HN 0.337 nan 8.210 nan 0.000 0.417 377 Q N 0.533 120.351 119.800 0.029 0.000 2.368 377 Q HA -0.183 4.156 4.340 -0.001 0.000 0.210 377 Q C 0.549 176.559 176.000 0.016 0.000 0.982 377 Q CA 1.138 56.951 55.803 0.018 0.000 0.884 377 Q CB -0.344 28.401 28.738 0.012 0.000 0.933 377 Q HN 0.541 nan 8.270 nan 0.000 0.460 378 D N 0.471 120.884 120.400 0.021 0.000 2.388 378 D HA 0.035 4.674 4.640 -0.001 0.000 0.221 378 D C -0.424 175.891 176.300 0.025 0.000 1.133 378 D CA -0.111 53.901 54.000 0.019 0.000 0.831 378 D CB 0.220 41.029 40.800 0.014 0.000 0.962 378 D HN 0.014 nan 8.370 nan 0.000 0.502 379 D N 1.071 121.487 120.400 0.026 0.000 2.733 379 D HA -0.181 4.458 4.640 -0.001 0.000 0.232 379 D C 0.074 176.397 176.300 0.038 0.000 1.161 379 D CA 0.720 54.736 54.000 0.027 0.000 0.653 379 D CB -0.517 40.298 40.800 0.025 0.000 1.052 379 D HN 0.327 nan 8.370 nan 0.000 0.424 380 D N -0.855 119.575 120.400 0.049 0.000 2.369 380 D HA 0.066 4.705 4.640 -0.001 0.000 0.211 380 D C 2.110 178.466 176.300 0.093 0.000 1.077 380 D CA -0.194 53.844 54.000 0.063 0.000 0.842 380 D CB 0.476 41.310 40.800 0.057 0.000 0.947 380 D HN 0.152 nan 8.370 nan 0.000 0.509 381 V N 1.473 121.442 119.914 0.092 0.000 2.252 381 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 381 V C 2.625 178.788 176.094 0.116 0.000 1.056 381 V CA 2.368 64.738 62.300 0.117 0.000 1.022 381 V CB -0.326 31.499 31.823 0.003 0.000 0.641 381 V HN 0.231 nan 8.190 nan 0.000 0.445 382 E N 0.743 120.987 120.200 0.073 0.000 2.049 382 E HA -0.273 4.077 4.350 -0.001 0.000 0.198 382 E C 2.210 178.868 176.600 0.097 0.000 1.007 382 E CA 2.553 58.996 56.400 0.072 0.000 0.809 382 E CB -0.802 28.927 29.700 0.048 0.000 0.749 382 E HN 0.786 nan 8.360 nan 0.000 0.450 383 C N -0.675 118.680 119.300 0.091 0.000 2.456 383 C HA 0.158 4.617 4.460 -0.001 0.000 0.279 383 C C 2.567 177.640 174.990 0.138 0.000 1.427 383 C CA 0.539 59.614 59.018 0.095 0.000 1.778 383 C CB -1.271 26.512 27.740 0.071 0.000 1.842 383 C HN 0.392 nan 8.230 nan 0.000 0.531 384 T N 1.876 116.536 114.554 0.177 0.000 2.777 384 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 384 T C 1.945 176.867 174.700 0.369 0.000 1.040 384 T CA 1.828 64.094 62.100 0.277 0.000 1.141 384 T CB -0.233 68.817 68.868 0.302 0.000 0.868 384 T HN 0.424 nan 8.240 nan 0.000 0.444 385 M N 0.852 120.632 119.600 0.301 0.000 2.229 385 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 385 M C 2.407 178.832 176.300 0.209 0.000 1.063 385 M CA 0.811 56.292 55.300 0.302 0.000 1.114 385 M CB -1.368 31.367 32.600 0.226 0.000 1.387 385 M HN 0.130 nan 8.290 nan 0.000 0.420 386 V N 0.198 120.203 119.914 0.152 0.000 2.307 386 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 386 V C 2.388 178.549 176.094 0.112 0.000 1.045 386 V CA 1.888 64.243 62.300 0.092 0.000 1.024 386 V CB -0.770 31.091 31.823 0.063 0.000 0.651 386 V HN 0.492 nan 8.190 nan 0.000 0.449 387 E N 0.195 120.488 120.200 0.155 0.000 2.085 387 E HA -0.292 4.058 4.350 -0.001 0.000 0.194 387 E C 2.377 179.075 176.600 0.163 0.000 0.994 387 E CA 1.436 57.924 56.400 0.147 0.000 0.801 387 E CB -0.088 29.656 29.700 0.074 0.000 0.743 387 E HN 0.410 nan 8.360 nan 0.000 0.453 388 K N 1.014 121.593 120.400 0.298 0.000 1.985 388 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 388 K C 2.137 178.773 176.600 0.061 0.000 1.047 388 K CA 1.347 57.810 56.287 0.293 0.000 0.932 388 K CB -0.234 32.419 32.500 0.255 0.000 0.716 388 K HN 0.083 nan 8.250 nan 0.000 0.439 389 R N 0.264 120.783 120.500 0.033 0.000 2.117 389 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 389 R C 2.362 178.616 176.300 -0.075 0.000 1.143 389 R CA 1.543 57.614 56.100 -0.047 0.000 0.968 389 R CB -0.363 29.924 30.300 -0.023 0.000 0.863 389 R HN 0.072 nan 8.270 nan 0.000 0.444 390 V N 1.222 121.103 119.914 -0.055 0.000 2.379 390 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 390 V C 2.216 178.193 176.094 -0.194 0.000 1.044 390 V CA 1.470 63.692 62.300 -0.129 0.000 1.036 390 V CB -0.304 31.433 31.823 -0.143 0.000 0.664 390 V HN 0.278 nan 8.190 nan 0.000 0.453 391 L N 0.122 121.267 121.223 -0.130 0.000 2.275 391 L HA -0.046 4.293 4.340 -0.001 0.000 0.215 391 L C 2.356 179.204 176.870 -0.037 0.000 1.119 391 L CA 1.218 56.006 54.840 -0.086 0.000 0.790 391 L CB -0.515 41.592 42.059 0.080 0.000 0.919 391 L HN 0.348 nan 8.230 nan 0.000 0.443 392 A N -0.536 122.220 122.820 -0.106 0.000 2.251 392 A HA 0.204 4.524 4.320 -0.001 0.000 0.209 392 A C 1.080 178.526 177.584 -0.230 0.000 1.187 392 A CA -0.282 51.592 52.037 -0.272 0.000 0.823 392 A CB -0.229 18.370 19.000 -0.667 0.000 0.846 392 A HN 0.193 nan 8.150 nan 0.000 0.486 393 L N 0.118 121.282 121.223 -0.099 0.000 2.517 393 L HA -0.009 4.331 4.340 -0.001 0.000 0.294 393 L C -0.003 176.906 176.870 0.065 0.000 1.264 393 L CA 0.129 54.969 54.840 -0.000 0.000 0.839 393 L CB 0.164 42.284 42.059 0.102 0.000 1.098 393 L HN 0.272 nan 8.230 nan 0.000 0.525 394 L N 1.595 122.879 121.223 0.101 0.000 2.379 394 L HA 0.303 4.643 4.340 -0.001 0.000 0.269 394 L C 0.365 177.328 176.870 0.155 0.000 1.084 394 L CA -0.402 54.503 54.840 0.108 0.000 0.802 394 L CB 0.743 42.855 42.059 0.088 0.000 1.175 394 L HN 0.619 nan 8.230 nan 0.000 0.448 395 D N -0.034 120.401 120.400 0.058 0.000 2.907 395 D HA -0.160 4.479 4.640 -0.001 0.000 0.226 395 D C -0.100 176.061 176.300 -0.232 0.000 1.141 395 D CA 0.822 54.825 54.000 0.005 0.000 0.779 395 D CB -0.740 40.135 40.800 0.126 0.000 1.095 395 D HN 0.548 nan 8.370 nan 0.000 0.430 396 K N 0.833 121.020 120.400 -0.355 0.000 2.401 396 K HA 0.250 4.570 4.320 -0.001 0.000 0.278 396 K C -2.080 174.130 176.600 -0.648 0.000 1.018 396 K CA -0.959 54.829 56.287 -0.832 0.000 0.981 396 K CB 0.577 32.840 32.500 -0.395 0.000 0.933 396 K HN -0.071 nan 8.250 nan 0.000 0.477 397 P HA -0.052 nan 4.420 nan 0.000 0.270 397 P C -2.106 174.938 177.300 -0.427 0.000 1.227 397 P CA -0.900 61.940 63.100 -0.433 0.000 0.788 397 P CB 0.135 31.699 31.700 -0.225 0.000 0.926 398 P HA 0.045 nan 4.420 nan 0.000 0.249 398 P C 0.330 177.286 177.300 -0.573 0.000 1.229 398 P CA 0.760 63.508 63.100 -0.586 0.000 0.788 398 P CB -0.121 31.177 31.700 -0.670 0.000 1.072 399 F N -0.289 119.603 119.950 -0.096 0.000 2.797 399 F HA 0.184 4.711 4.527 -0.001 0.000 0.302 399 F C 1.255 177.037 175.800 -0.031 0.000 1.130 399 F CA 0.031 57.999 58.000 -0.054 0.000 1.387 399 F CB -0.642 38.330 39.000 -0.048 0.000 1.107 399 F HN -0.223 nan 8.300 nan 0.000 0.577 400 L N 0.195 121.451 121.223 0.055 0.000 2.322 400 L HA 0.406 4.746 4.340 -0.001 0.000 0.279 400 L C 0.556 177.490 176.870 0.107 0.000 1.036 400 L CA -1.148 53.772 54.840 0.133 0.000 0.807 400 L CB 1.202 43.299 42.059 0.063 0.000 1.226 400 L HN -0.022 nan 8.230 nan 0.000 0.433 401 T N -0.580 114.098 114.554 0.206 0.000 2.908 401 T HA 0.064 4.413 4.350 -0.001 0.000 0.301 401 T C 0.070 174.874 174.700 0.174 0.000 1.019 401 T CA -0.541 61.660 62.100 0.169 0.000 1.152 401 T CB 0.356 69.332 68.868 0.180 0.000 0.966 401 T HN 0.543 nan 8.240 nan 0.000 0.540 402 Q N 1.254 121.158 119.800 0.174 0.000 2.332 402 Q HA 0.291 4.630 4.340 -0.001 0.000 0.263 402 Q C -0.357 175.851 176.000 0.346 0.000 0.979 402 Q CA -0.742 55.216 55.803 0.258 0.000 0.885 402 Q CB 0.885 29.823 28.738 0.333 0.000 1.218 402 Q HN 0.647 nan 8.270 nan 0.000 0.405 403 L N 2.757 124.155 121.223 0.292 0.000 2.265 403 L HA 0.150 4.489 4.340 -0.001 0.000 0.288 403 L C 0.595 177.553 176.870 0.147 0.000 1.058 403 L CA 0.321 55.306 54.840 0.242 0.000 0.809 403 L CB 0.677 42.876 42.059 0.233 0.000 1.179 403 L HN 0.669 nan 8.230 nan 0.000 0.429 404 H N 3.212 122.168 119.070 -0.190 0.000 2.268 404 H HA 0.220 4.776 4.556 -0.001 0.000 0.304 404 H C 0.304 175.499 175.328 -0.223 0.000 1.064 404 H CA 1.157 56.851 56.048 -0.589 0.000 1.316 404 H CB 0.409 29.675 29.762 -0.827 0.000 1.386 404 H HN 0.718 nan 8.280 nan 0.000 0.496 405 S N -1.461 114.213 115.700 -0.042 0.000 2.588 405 S HA 0.484 4.953 4.470 -0.001 0.000 0.269 405 S C -1.244 173.420 174.600 0.108 0.000 1.157 405 S CA -0.825 57.343 58.200 -0.053 0.000 0.824 405 S CB 1.092 64.219 63.200 -0.122 0.000 1.126 405 S HN 0.341 nan 8.310 nan 0.000 0.464 406 C N 2.045 121.365 119.300 0.034 0.000 2.397 406 C HA 1.020 5.479 4.460 -0.001 0.000 0.343 406 C C -0.704 174.392 174.990 0.176 0.000 1.188 406 C CA -0.494 58.451 59.018 -0.123 0.000 1.992 406 C CB -0.052 27.339 27.740 -0.581 0.000 2.358 406 C HN 0.931 nan 8.230 nan 0.000 0.518 407 F N 0.671 120.637 119.950 0.027 0.000 2.769 407 F HA 0.556 5.083 4.527 -0.001 0.000 0.313 407 F C -1.238 174.752 175.800 0.316 0.000 1.146 407 F CA -0.963 57.129 58.000 0.153 0.000 0.934 407 F CB 0.877 39.915 39.000 0.062 0.000 1.283 407 F HN 0.626 nan 8.300 nan 0.000 0.443 408 Q N 1.106 121.073 119.800 0.277 0.000 2.345 408 Q HA 0.728 5.067 4.340 -0.001 0.000 0.268 408 Q C -0.867 175.242 176.000 0.183 0.000 1.054 408 Q CA -0.760 55.083 55.803 0.067 0.000 0.835 408 Q CB 2.579 31.273 28.738 -0.074 0.000 1.339 408 Q HN 0.870 nan 8.270 nan 0.000 0.447 409 T N -2.216 112.434 114.554 0.160 0.000 2.880 409 T HA 0.181 4.530 4.350 -0.001 0.000 0.279 409 T C 1.010 175.745 174.700 0.058 0.000 0.990 409 T CA -0.320 61.877 62.100 0.161 0.000 0.938 409 T CB 0.954 69.957 68.868 0.225 0.000 1.206 409 T HN 0.474 nan 8.240 nan 0.000 0.573 410 V N 1.214 121.165 119.914 0.060 0.000 2.759 410 V HA -0.050 4.069 4.120 -0.001 0.000 0.256 410 V C 1.431 177.527 176.094 0.004 0.000 1.080 410 V CA 2.551 64.874 62.300 0.038 0.000 1.101 410 V CB -0.973 30.877 31.823 0.045 0.000 0.698 410 V HN 1.001 nan 8.190 nan 0.000 0.477 411 D N -2.129 118.260 120.400 -0.018 0.000 2.480 411 D HA 0.121 4.760 4.640 -0.001 0.000 0.243 411 D C 1.069 177.280 176.300 -0.149 0.000 1.120 411 D CA -0.140 53.828 54.000 -0.055 0.000 0.835 411 D CB 0.349 41.142 40.800 -0.012 0.000 1.204 411 D HN 0.406 nan 8.370 nan 0.000 0.513 412 R N -0.133 120.259 120.500 -0.180 0.000 2.888 412 R HA 0.746 5.085 4.340 -0.001 0.000 0.266 412 R C -0.850 175.126 176.300 -0.540 0.000 1.020 412 R CA -0.815 55.063 56.100 -0.370 0.000 0.963 412 R CB 2.418 32.482 30.300 -0.393 0.000 1.197 412 R HN -0.088 nan 8.270 nan 0.000 0.481 413 L N 1.461 122.232 121.223 -0.754 0.000 2.354 413 L HA 0.568 4.907 4.340 -0.001 0.000 0.269 413 L C -1.352 175.037 176.870 -0.801 0.000 1.005 413 L CA -0.874 53.500 54.840 -0.776 0.000 0.819 413 L CB 1.544 43.050 42.059 -0.922 0.000 1.311 413 L HN 0.531 nan 8.230 nan 0.000 0.423 414 Y N 1.159 121.171 120.300 -0.480 0.000 2.406 414 Y HA 0.492 5.041 4.550 -0.001 0.000 0.340 414 Y C -0.791 174.865 175.900 -0.405 0.000 0.975 414 Y CA -0.535 57.297 58.100 -0.446 0.000 1.056 414 Y CB 1.890 39.810 38.460 -0.900 0.000 1.210 414 Y HN 0.231 nan 8.280 nan 0.000 0.448 415 F N 2.560 122.557 119.950 0.078 0.000 2.411 415 F HA 0.545 5.071 4.527 -0.001 0.000 0.352 415 F C -0.338 175.505 175.800 0.071 0.000 1.123 415 F CA -1.263 56.791 58.000 0.090 0.000 1.044 415 F CB 1.187 40.246 39.000 0.099 0.000 1.135 415 F HN 0.076 nan 8.300 nan 0.000 0.461 416 V N 5.565 125.611 119.914 0.220 0.000 2.364 416 V HA 0.406 4.525 4.120 -0.001 0.000 0.272 416 V C 0.210 176.416 176.094 0.186 0.000 1.036 416 V CA -0.455 61.918 62.300 0.120 0.000 0.880 416 V CB 0.707 32.528 31.823 -0.003 0.000 0.991 416 V HN 0.628 nan 8.190 nan 0.000 0.460 417 M N 3.170 122.908 119.600 0.230 0.000 2.777 417 M HA 0.518 4.997 4.480 -0.001 0.000 0.307 417 M C 0.105 176.625 176.300 0.367 0.000 1.228 417 M CA -0.824 54.639 55.300 0.271 0.000 0.871 417 M CB 1.924 34.655 32.600 0.218 0.000 1.721 417 M HN 0.823 nan 8.290 nan 0.000 0.487 418 E N 0.539 120.977 120.200 0.398 0.000 2.404 418 E HA 0.079 4.428 4.350 -0.001 0.000 0.261 418 E C -1.386 175.388 176.600 0.290 0.000 1.074 418 E CA -0.268 56.363 56.400 0.386 0.000 0.917 418 E CB 0.453 30.352 29.700 0.331 0.000 0.965 418 E HN 0.473 nan 8.360 nan 0.000 0.433 419 Y N 2.432 122.774 120.300 0.069 0.000 2.383 419 Y HA 0.297 4.846 4.550 -0.001 0.000 0.344 419 Y C -1.101 174.817 175.900 0.030 0.000 0.986 419 Y CA -1.297 56.826 58.100 0.040 0.000 1.175 419 Y CB 0.777 39.245 38.460 0.014 0.000 1.152 419 Y HN 0.319 nan 8.280 nan 0.000 0.511 420 V N 8.432 128.226 119.914 -0.200 0.000 2.311 420 V HA 0.179 4.299 4.120 -0.001 0.000 0.275 420 V C 0.214 176.036 176.094 -0.453 0.000 1.022 420 V CA -0.513 61.638 62.300 -0.248 0.000 0.830 420 V CB 0.854 32.629 31.823 -0.082 0.000 1.012 420 V HN 0.876 nan 8.190 nan 0.000 0.452 421 N N 3.611 121.993 118.700 -0.530 0.000 2.184 421 N HA 0.090 4.829 4.740 -0.001 0.000 0.206 421 N C 1.098 176.491 175.510 -0.196 0.000 1.151 421 N CA 0.436 53.154 53.050 -0.554 0.000 0.878 421 N CB 1.083 39.112 38.487 -0.764 0.000 1.014 421 N HN 0.572 nan 8.380 nan 0.000 0.512 422 G N -0.039 108.702 108.800 -0.100 0.000 3.440 422 G HA2 0.486 4.446 3.960 -0.001 0.000 0.263 422 G HA3 0.486 4.446 3.960 -0.001 0.000 0.263 422 G C 0.645 175.667 174.900 0.203 0.000 1.236 422 G CA 0.056 45.175 45.100 0.032 0.000 0.927 422 G HN 0.587 nan 8.290 nan 0.000 0.530 423 G N 0.551 109.393 108.800 0.070 0.000 2.787 423 G HA2 0.079 4.038 3.960 -0.001 0.000 0.685 423 G HA3 0.079 4.038 3.960 -0.001 0.000 0.685 423 G C -0.383 174.578 174.900 0.102 0.000 1.437 423 G CA -0.136 44.962 45.100 -0.003 0.000 0.872 423 G HN 0.872 nan 8.290 nan 0.000 0.566 424 D N -0.410 119.992 120.400 0.002 0.000 2.268 424 D HA 0.571 5.211 4.640 -0.001 0.000 0.249 424 D C 1.401 177.813 176.300 0.186 0.000 1.008 424 D CA -0.960 53.094 54.000 0.090 0.000 0.939 424 D CB 1.170 41.998 40.800 0.046 0.000 1.170 424 D HN 0.388 nan 8.370 nan 0.000 0.468 425 L N 0.852 122.187 121.223 0.188 0.000 2.093 425 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 425 L C 2.201 179.216 176.870 0.240 0.000 1.085 425 L CA 1.524 56.519 54.840 0.259 0.000 0.755 425 L CB -0.925 41.227 42.059 0.156 0.000 0.904 425 L HN 0.740 nan 8.230 nan 0.000 0.435 426 M N -1.316 118.378 119.600 0.157 0.000 2.110 426 M HA -0.344 4.136 4.480 -0.001 0.000 0.257 426 M C 2.210 178.571 176.300 0.101 0.000 1.071 426 M CA 2.164 57.532 55.300 0.113 0.000 1.096 426 M CB -1.058 31.605 32.600 0.104 0.000 1.300 426 M HN 0.364 nan 8.290 nan 0.000 0.411 427 Y N 0.010 120.297 120.300 -0.021 0.000 2.014 427 Y HA -0.361 4.188 4.550 -0.001 0.000 0.272 427 Y C 2.282 178.164 175.900 -0.030 0.000 1.164 427 Y CA 2.806 60.857 58.100 -0.082 0.000 1.114 427 Y CB -1.159 37.178 38.460 -0.204 0.000 0.961 427 Y HN 0.576 nan 8.280 nan 0.000 0.489 428 H N -0.393 118.805 119.070 0.214 0.000 2.426 428 H HA -0.192 4.364 4.556 -0.001 0.000 0.298 428 H C 2.325 177.747 175.328 0.157 0.000 1.107 428 H CA 1.798 57.981 56.048 0.226 0.000 1.298 428 H CB -0.241 29.849 29.762 0.546 0.000 1.377 428 H HN 0.394 nan 8.280 nan 0.000 0.519 429 I N 0.469 121.116 120.570 0.128 0.000 2.179 429 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 429 I C 2.234 178.211 176.117 -0.233 0.000 1.088 429 I CA 1.363 62.473 61.300 -0.316 0.000 1.357 429 I CB -0.336 37.455 38.000 -0.349 0.000 1.051 429 I HN 0.354 nan 8.210 nan 0.000 0.409 430 Q N 0.225 119.913 119.800 -0.186 0.000 2.152 430 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 430 Q C 2.178 178.049 176.000 -0.216 0.000 0.985 430 Q CA 1.355 57.044 55.803 -0.191 0.000 0.863 430 Q CB -0.020 28.612 28.738 -0.177 0.000 0.904 430 Q HN 0.462 nan 8.270 nan 0.000 0.422 431 Q N -0.650 118.979 119.800 -0.285 0.000 2.291 431 Q HA -0.082 4.257 4.340 -0.001 0.000 0.205 431 Q C 1.736 177.658 176.000 -0.130 0.000 0.970 431 Q CA 1.229 56.889 55.803 -0.238 0.000 0.876 431 Q CB 0.220 28.787 28.738 -0.285 0.000 0.935 431 Q HN 0.457 nan 8.270 nan 0.000 0.455 432 V N -5.930 113.921 119.914 -0.104 0.000 3.330 432 V HA 0.586 4.705 4.120 -0.001 0.000 0.309 432 V C 1.183 177.218 176.094 -0.098 0.000 1.481 432 V CA 0.527 62.787 62.300 -0.068 0.000 1.068 432 V CB 0.351 32.188 31.823 0.025 0.000 0.935 432 V HN 0.239 nan 8.190 nan 0.000 0.453 433 G N 1.818 110.536 108.800 -0.137 0.000 3.548 433 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.224 433 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.224 433 G C 0.300 175.082 174.900 -0.197 0.000 1.351 433 G CA 0.847 45.863 45.100 -0.139 0.000 0.905 433 G HN 1.113 nan 8.290 nan 0.000 0.561 434 K N -0.783 119.494 120.400 -0.205 0.000 2.548 434 K HA 0.698 5.017 4.320 -0.001 0.000 0.282 434 K C -1.203 175.293 176.600 -0.174 0.000 1.006 434 K CA -1.171 54.948 56.287 -0.278 0.000 0.892 434 K CB 1.039 33.437 32.500 -0.170 0.000 1.499 434 K HN 0.155 nan 8.250 nan 0.000 0.433 435 F N 1.794 121.764 119.950 0.032 0.000 2.378 435 F HA 0.305 4.831 4.527 -0.001 0.000 0.325 435 F C 0.781 176.584 175.800 0.005 0.000 1.097 435 F CA -0.842 57.185 58.000 0.046 0.000 1.079 435 F CB 1.038 40.104 39.000 0.111 0.000 1.240 435 F HN 0.490 nan 8.300 nan 0.000 0.519 436 K N 1.068 121.588 120.400 0.201 0.000 2.382 436 K HA 0.069 4.389 4.320 -0.001 0.000 0.275 436 K C 0.862 177.496 176.600 0.057 0.000 1.009 436 K CA -0.244 56.088 56.287 0.074 0.000 0.970 436 K CB 0.899 33.407 32.500 0.014 0.000 0.934 436 K HN 0.845 nan 8.250 nan 0.000 0.479 437 E N 3.154 123.371 120.200 0.029 0.000 2.086 437 E HA -0.228 4.122 4.350 -0.001 0.000 0.205 437 E C -0.984 175.565 176.600 -0.084 0.000 1.027 437 E CA 1.795 58.197 56.400 0.004 0.000 0.830 437 E CB -0.953 28.732 29.700 -0.026 0.000 0.751 437 E HN 0.640 nan 8.360 nan 0.000 0.456 438 P HA -0.261 nan 4.420 nan 0.000 0.216 438 P C 1.271 178.463 177.300 -0.179 0.000 1.157 438 P CA 2.624 65.632 63.100 -0.153 0.000 0.880 438 P CB -0.279 31.339 31.700 -0.136 0.000 0.791 439 Q N -0.964 118.707 119.800 -0.214 0.000 2.083 439 Q HA -0.042 4.298 4.340 -0.001 0.000 0.198 439 Q C 2.173 177.898 176.000 -0.459 0.000 0.969 439 Q CA 1.426 56.960 55.803 -0.448 0.000 0.838 439 Q CB -1.289 27.092 28.738 -0.596 0.000 0.900 439 Q HN 0.037 nan 8.270 nan 0.000 0.436 440 A N 1.563 124.326 122.820 -0.095 0.000 1.903 440 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 440 A C 2.420 180.114 177.584 0.185 0.000 1.191 440 A CA 2.093 54.241 52.037 0.185 0.000 0.638 440 A CB -1.183 18.002 19.000 0.308 0.000 0.823 440 A HN 0.271 nan 8.150 nan 0.000 0.451 441 V N -1.247 118.705 119.914 0.064 0.000 2.233 441 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 441 V C 2.270 178.454 176.094 0.150 0.000 1.050 441 V CA 2.298 64.611 62.300 0.021 0.000 1.010 441 V CB -1.162 30.450 31.823 -0.353 0.000 0.637 441 V HN 0.619 nan 8.190 nan 0.000 0.444 442 F N 0.131 119.987 119.950 -0.156 0.000 2.087 442 F HA -0.286 4.240 4.527 -0.001 0.000 0.299 442 F C 2.320 178.090 175.800 -0.050 0.000 1.100 442 F CA 1.969 59.857 58.000 -0.187 0.000 1.226 442 F CB -0.463 38.315 39.000 -0.370 0.000 0.983 442 F HN 0.157 nan 8.300 nan 0.000 0.479 443 Y N 0.427 120.768 120.300 0.069 0.000 2.114 443 Y HA -0.100 4.450 4.550 -0.001 0.000 0.284 443 Y C 2.722 178.632 175.900 0.017 0.000 1.143 443 Y CA 0.640 58.725 58.100 -0.025 0.000 1.135 443 Y CB -1.783 36.717 38.460 0.067 0.000 0.980 443 Y HN 0.152 nan 8.280 nan 0.000 0.499 444 A N 0.177 123.201 122.820 0.340 0.000 1.997 444 A HA -0.240 4.079 4.320 -0.001 0.000 0.221 444 A C 2.477 180.343 177.584 0.471 0.000 1.172 444 A CA 2.465 54.750 52.037 0.413 0.000 0.645 444 A CB -1.182 18.149 19.000 0.551 0.000 0.813 444 A HN 0.442 nan 8.150 nan 0.000 0.454 445 A N -0.582 122.392 122.820 0.258 0.000 1.855 445 A HA -0.059 4.261 4.320 -0.001 0.000 0.213 445 A C 1.893 179.360 177.584 -0.194 0.000 1.195 445 A CA 1.222 53.272 52.037 0.021 0.000 0.610 445 A CB -0.510 18.335 19.000 -0.258 0.000 0.837 445 A HN 0.570 nan 8.150 nan 0.000 0.444 446 E N -0.159 119.717 120.200 -0.540 0.000 2.160 446 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 446 E C 1.867 178.011 176.600 -0.760 0.000 0.991 446 E CA 1.225 56.971 56.400 -1.091 0.000 0.810 446 E CB -0.340 28.593 29.700 -1.280 0.000 0.742 446 E HN 0.694 nan 8.360 nan 0.000 0.466 447 I N 1.320 121.728 120.570 -0.270 0.000 2.163 447 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 447 I C 2.815 178.839 176.117 -0.154 0.000 1.081 447 I CA 1.256 62.506 61.300 -0.082 0.000 1.353 447 I CB -0.437 37.657 38.000 0.157 0.000 1.054 447 I HN 0.113 nan 8.210 nan 0.000 0.407 448 S N 1.512 117.134 115.700 -0.131 0.000 2.380 448 S HA -0.243 4.226 4.470 -0.001 0.000 0.229 448 S C 2.048 176.147 174.600 -0.835 0.000 1.043 448 S CA 1.292 59.133 58.200 -0.599 0.000 1.038 448 S CB -0.775 62.105 63.200 -0.534 0.000 0.872 448 S HN 0.272 nan 8.310 nan 0.000 0.456 449 I N 3.110 123.479 120.570 -0.336 0.000 2.163 449 I HA -0.105 4.064 4.170 -0.001 0.000 0.243 449 I C 2.910 179.057 176.117 0.050 0.000 1.085 449 I CA 1.351 62.665 61.300 0.023 0.000 1.347 449 I CB -2.332 35.791 38.000 0.204 0.000 1.044 449 I HN 0.502 nan 8.210 nan 0.000 0.408 450 G N 0.924 109.715 108.800 -0.015 0.000 2.491 450 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 450 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 450 G C 1.845 176.668 174.900 -0.129 0.000 1.180 450 G CA 0.663 45.761 45.100 -0.004 0.000 0.774 450 G HN 0.339 nan 8.290 nan 0.000 0.562 451 L N -0.653 120.326 121.223 -0.407 0.000 2.017 451 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 451 L C 2.807 179.337 176.870 -0.567 0.000 1.073 451 L CA 0.805 55.197 54.840 -0.745 0.000 0.745 451 L CB -0.508 40.872 42.059 -1.132 0.000 0.894 451 L HN 0.094 nan 8.230 nan 0.000 0.432 452 F N -0.263 119.609 119.950 -0.131 0.000 2.091 452 F HA -0.304 4.222 4.527 -0.001 0.000 0.299 452 F C 2.430 178.250 175.800 0.034 0.000 1.103 452 F CA 1.350 59.374 58.000 0.039 0.000 1.228 452 F CB -1.310 37.734 39.000 0.072 0.000 0.984 452 F HN 0.016 nan 8.300 nan 0.000 0.477 453 F N 0.429 120.446 119.950 0.112 0.000 2.084 453 F HA -0.149 4.377 4.527 -0.001 0.000 0.296 453 F C 2.173 177.974 175.800 0.001 0.000 1.111 453 F CA 1.482 59.515 58.000 0.055 0.000 1.224 453 F CB -0.778 38.238 39.000 0.027 0.000 0.991 453 F HN -0.120 nan 8.300 nan 0.000 0.471 454 L N -0.161 121.007 121.223 -0.092 0.000 2.013 454 L HA -0.308 4.032 4.340 -0.001 0.000 0.212 454 L C 2.602 179.409 176.870 -0.105 0.000 1.073 454 L CA 2.115 56.830 54.840 -0.208 0.000 0.753 454 L CB -1.099 40.900 42.059 -0.102 0.000 0.890 454 L HN 0.305 nan 8.230 nan 0.000 0.432 455 H N -0.838 118.212 119.070 -0.033 0.000 2.353 455 H HA -0.196 4.360 4.556 -0.001 0.000 0.300 455 H C 2.319 177.638 175.328 -0.016 0.000 1.090 455 H CA 1.106 57.161 56.048 0.013 0.000 1.327 455 H CB 0.091 29.924 29.762 0.119 0.000 1.383 455 H HN 0.194 nan 8.280 nan 0.000 0.508 456 K N 0.771 121.229 120.400 0.095 0.000 2.089 456 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 456 K C 1.534 178.088 176.600 -0.077 0.000 1.048 456 K CA 1.178 57.466 56.287 0.001 0.000 0.926 456 K CB 0.190 32.672 32.500 -0.032 0.000 0.714 456 K HN 0.119 nan 8.250 nan 0.000 0.448 457 R N -0.486 119.898 120.500 -0.193 0.000 2.325 457 R HA 0.043 4.383 4.340 -0.001 0.000 0.214 457 R C 0.713 176.963 176.300 -0.084 0.000 0.961 457 R CA 0.778 56.760 56.100 -0.197 0.000 1.086 457 R CB -0.196 29.875 30.300 -0.383 0.000 1.037 457 R HN 0.496 nan 8.270 nan 0.000 0.493 458 G N 1.560 110.348 108.800 -0.021 0.000 2.221 458 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.265 458 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.265 458 G C 0.115 175.023 174.900 0.013 0.000 1.041 458 G CA 0.094 45.204 45.100 0.016 0.000 0.807 458 G HN 0.317 nan 8.290 nan 0.000 0.502 459 I N 0.028 120.615 120.570 0.027 0.000 2.562 459 I HA 0.558 4.727 4.170 -0.001 0.000 0.301 459 I C 0.501 176.710 176.117 0.153 0.000 1.003 459 I CA -1.167 60.161 61.300 0.048 0.000 1.127 459 I CB 1.714 39.719 38.000 0.008 0.000 1.304 459 I HN -0.036 nan 8.210 nan 0.000 0.446 460 I N 4.732 125.388 120.570 0.142 0.000 2.406 460 I HA 0.156 4.325 4.170 -0.001 0.000 0.290 460 I C 0.133 176.392 176.117 0.237 0.000 0.999 460 I CA -0.559 60.857 61.300 0.193 0.000 1.124 460 I CB 1.762 39.847 38.000 0.141 0.000 1.289 460 I HN 0.556 nan 8.210 nan 0.000 0.441 461 Y N 5.918 126.278 120.300 0.099 0.000 2.153 461 Y HA -0.022 4.528 4.550 -0.001 0.000 0.289 461 Y C 1.642 177.568 175.900 0.043 0.000 1.127 461 Y CA 1.158 59.308 58.100 0.084 0.000 1.131 461 Y CB 0.066 38.553 38.460 0.045 0.000 0.995 461 Y HN 0.579 nan 8.280 nan 0.000 0.505 462 R N -0.501 119.967 120.500 -0.053 0.000 3.994 462 R HA -0.227 4.112 4.340 -0.001 0.000 0.403 462 R C -0.399 175.664 176.300 -0.395 0.000 1.126 462 R CA 1.127 57.119 56.100 -0.180 0.000 1.143 462 R CB -1.876 28.371 30.300 -0.088 0.000 1.695 462 R HN 0.348 nan 8.270 nan 0.000 0.555 463 D N 0.009 119.910 120.400 -0.832 0.000 2.712 463 D HA 0.121 4.760 4.640 -0.001 0.000 0.300 463 D C -0.942 174.902 176.300 -0.760 0.000 1.521 463 D CA -0.384 53.121 54.000 -0.825 0.000 0.790 463 D CB 0.400 40.710 40.800 -0.816 0.000 1.155 463 D HN -0.008 nan 8.370 nan 0.000 0.456 464 L N 2.521 123.530 121.223 -0.358 0.000 2.530 464 L HA 0.257 4.596 4.340 -0.001 0.000 0.273 464 L C 0.007 176.732 176.870 -0.241 0.000 1.141 464 L CA 0.749 55.632 54.840 0.071 0.000 0.905 464 L CB -0.477 41.722 42.059 0.233 0.000 1.202 464 L HN 0.125 nan 8.230 nan 0.000 0.473 465 K N 2.980 123.199 120.400 -0.301 0.000 2.607 465 K HA 0.273 4.592 4.320 -0.001 0.000 0.287 465 K C 0.108 176.589 176.600 -0.197 0.000 0.996 465 K CA -0.940 54.928 56.287 -0.700 0.000 0.876 465 K CB 0.578 32.450 32.500 -1.046 0.000 1.496 465 K HN 0.338 nan 8.250 nan 0.000 0.415 466 L N 0.481 121.698 121.223 -0.010 0.000 2.089 466 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 466 L C 1.538 178.436 176.870 0.046 0.000 1.079 466 L CA 2.027 56.925 54.840 0.096 0.000 0.758 466 L CB -0.419 41.745 42.059 0.176 0.000 0.891 466 L HN 0.819 nan 8.230 nan 0.000 0.433 467 D N -0.716 119.689 120.400 0.009 0.000 2.312 467 D HA -0.116 4.523 4.640 -0.001 0.000 0.211 467 D C 1.600 177.906 176.300 0.010 0.000 0.964 467 D CA 0.552 54.566 54.000 0.024 0.000 0.877 467 D CB 0.116 40.931 40.800 0.026 0.000 0.924 467 D HN 0.184 nan 8.370 nan 0.000 0.515 468 N N -0.592 118.096 118.700 -0.019 0.000 2.280 468 N HA 0.046 4.785 4.740 -0.001 0.000 0.192 468 N C -0.805 174.692 175.510 -0.022 0.000 1.109 468 N CA 0.134 53.169 53.050 -0.026 0.000 0.855 468 N CB 1.141 39.623 38.487 -0.009 0.000 0.974 468 N HN 0.001 nan 8.380 nan 0.000 0.482 469 V N 1.488 121.404 119.914 0.004 0.000 2.417 469 V HA 0.482 4.602 4.120 -0.001 0.000 0.291 469 V C 0.051 176.155 176.094 0.017 0.000 1.024 469 V CA -0.437 61.867 62.300 0.008 0.000 0.861 469 V CB 2.116 33.953 31.823 0.023 0.000 0.985 469 V HN -0.019 nan 8.190 nan 0.000 0.436 470 M N 4.209 123.813 119.600 0.007 0.000 2.619 470 M HA 0.608 5.088 4.480 -0.001 0.000 0.297 470 M C -1.351 174.958 176.300 0.014 0.000 1.229 470 M CA -0.664 54.650 55.300 0.023 0.000 0.860 470 M CB 2.780 35.380 32.600 -0.001 0.000 1.741 470 M HN 0.414 nan 8.290 nan 0.000 0.462 471 L N 1.909 123.159 121.223 0.045 0.000 2.295 471 L HA 0.335 4.674 4.340 -0.001 0.000 0.285 471 L C -0.391 176.474 176.870 -0.010 0.000 1.035 471 L CA -0.840 53.991 54.840 -0.015 0.000 0.806 471 L CB 1.375 43.371 42.059 -0.104 0.000 1.214 471 L HN 0.698 nan 8.230 nan 0.000 0.426 472 D N 0.588 120.986 120.400 -0.003 0.000 2.414 472 D HA 0.017 4.657 4.640 -0.001 0.000 0.259 472 D C 1.096 177.372 176.300 -0.041 0.000 1.269 472 D CA -0.269 53.715 54.000 -0.028 0.000 1.028 472 D CB 0.533 41.333 40.800 -0.000 0.000 1.093 472 D HN 0.469 nan 8.370 nan 0.000 0.545 473 S N -1.197 114.475 115.700 -0.048 0.000 2.447 473 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 473 S C 1.334 175.918 174.600 -0.028 0.000 1.006 473 S CA 0.806 58.984 58.200 -0.037 0.000 0.957 473 S CB -0.577 62.603 63.200 -0.034 0.000 0.773 473 S HN 0.586 nan 8.310 nan 0.000 0.507 474 E N 0.852 121.055 120.200 0.004 0.000 2.435 474 E HA 0.269 4.619 4.350 -0.001 0.000 0.195 474 E C 1.251 177.796 176.600 -0.091 0.000 1.029 474 E CA 0.282 56.692 56.400 0.017 0.000 0.865 474 E CB -0.125 29.669 29.700 0.157 0.000 0.833 474 E HN 0.713 nan 8.360 nan 0.000 0.510 475 G N 1.135 109.858 108.800 -0.127 0.000 2.141 475 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.231 475 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.231 475 G C 0.002 174.818 174.900 -0.141 0.000 0.984 475 G CA -0.233 44.693 45.100 -0.290 0.000 0.660 475 G HN 0.302 nan 8.290 nan 0.000 0.525 476 H N -0.575 118.546 119.070 0.085 0.000 2.603 476 H HA 0.436 4.991 4.556 -0.001 0.000 0.370 476 H C 0.901 176.323 175.328 0.156 0.000 1.225 476 H CA 0.120 56.308 56.048 0.234 0.000 1.410 476 H CB 1.085 30.988 29.762 0.234 0.000 1.495 476 H HN 0.196 nan 8.280 nan 0.000 0.602 477 I N 1.932 122.715 120.570 0.355 0.000 2.474 477 I HA 0.014 4.183 4.170 -0.001 0.000 0.287 477 I C 0.089 176.353 176.117 0.244 0.000 1.048 477 I CA 0.038 61.456 61.300 0.198 0.000 1.383 477 I CB 0.327 38.370 38.000 0.073 0.000 1.412 477 I HN 0.139 nan 8.210 nan 0.000 0.531 478 K N 7.792 128.262 120.400 0.116 0.000 2.502 478 K HA 0.530 4.849 4.320 -0.001 0.000 0.254 478 K C -0.816 175.814 176.600 0.050 0.000 0.947 478 K CA -0.466 55.876 56.287 0.091 0.000 0.834 478 K CB 1.777 34.306 32.500 0.048 0.000 1.112 478 K HN 0.452 nan 8.250 nan 0.000 0.427 479 I N 1.867 122.470 120.570 0.055 0.000 2.440 479 I HA 0.512 4.681 4.170 -0.001 0.000 0.294 479 I C 0.420 176.482 176.117 -0.091 0.000 0.995 479 I CA -0.468 60.809 61.300 -0.038 0.000 1.306 479 I CB 1.578 39.522 38.000 -0.094 0.000 1.407 479 I HN 0.598 nan 8.210 nan 0.000 0.501 480 A N 3.565 126.233 122.820 -0.254 0.000 2.524 480 A HA 0.624 4.943 4.320 -0.001 0.000 0.289 480 A C -0.931 176.314 177.584 -0.566 0.000 1.248 480 A CA -0.453 51.372 52.037 -0.353 0.000 0.712 480 A CB 1.190 20.101 19.000 -0.148 0.000 1.312 480 A HN 0.760 nan 8.150 nan 0.000 0.441 481 D N -1.685 118.459 120.400 -0.427 0.000 4.201 481 D HA -0.156 4.483 4.640 -0.001 0.000 0.238 481 D C -0.928 175.152 176.300 -0.368 0.000 1.070 481 D CA 0.797 54.630 54.000 -0.279 0.000 1.208 481 D CB -1.363 39.356 40.800 -0.134 0.000 0.825 481 D HN 0.478 nan 8.370 nan 0.000 0.404 482 F N 1.059 121.066 119.950 0.096 0.000 2.837 482 F HA 0.398 4.924 4.527 -0.001 0.000 0.298 482 F C 2.173 178.011 175.800 0.064 0.000 1.161 482 F CA -0.095 58.003 58.000 0.164 0.000 1.353 482 F CB 0.861 39.937 39.000 0.126 0.000 0.951 482 F HN 0.383 nan 8.300 nan 0.000 0.508 483 G N -0.113 108.745 108.800 0.097 0.000 3.234 483 G HA2 0.007 3.966 3.960 -0.001 0.000 0.221 483 G HA3 0.007 3.966 3.960 -0.001 0.000 0.221 483 G C 0.965 175.888 174.900 0.038 0.000 1.229 483 G CA 0.253 45.389 45.100 0.060 0.000 0.909 483 G HN 0.424 nan 8.290 nan 0.000 0.510 484 M N -0.347 119.274 119.600 0.035 0.000 2.241 484 M HA 0.186 4.665 4.480 -0.001 0.000 0.374 484 M C 0.018 176.337 176.300 0.031 0.000 0.922 484 M CA -0.343 54.953 55.300 -0.007 0.000 1.031 484 M CB 0.932 33.468 32.600 -0.107 0.000 1.864 484 M HN 0.033 nan 8.290 nan 0.000 0.636 485 C N 2.401 121.764 119.300 0.105 0.000 2.679 485 C HA 0.153 4.613 4.460 -0.001 0.000 0.417 485 C C 0.712 175.743 174.990 0.069 0.000 1.302 485 C CA 0.046 59.142 59.018 0.130 0.000 1.973 485 C CB -0.135 27.711 27.740 0.177 0.000 2.715 485 C HN 0.263 nan 8.230 nan 0.000 0.628 486 K N 1.719 122.156 120.400 0.061 0.000 2.182 486 K HA 0.412 4.732 4.320 -0.001 0.000 0.262 486 K C -0.059 176.527 176.600 -0.025 0.000 0.957 486 K CA -0.149 56.149 56.287 0.018 0.000 0.842 486 K CB 0.813 33.332 32.500 0.031 0.000 1.099 486 K HN 0.760 nan 8.250 nan 0.000 0.438 487 E N 0.908 121.041 120.200 -0.112 0.000 2.601 487 E HA 0.211 4.561 4.350 -0.001 0.000 0.250 487 E C -0.634 175.839 176.600 -0.210 0.000 1.099 487 E CA -0.768 55.477 56.400 -0.258 0.000 0.968 487 E CB 0.521 29.886 29.700 -0.560 0.000 1.290 487 E HN 0.667 nan 8.360 nan 0.000 0.505 488 H N 0.051 119.122 119.070 0.001 0.000 2.379 488 H HA -0.188 4.368 4.556 -0.001 0.000 0.326 488 H C -0.392 174.932 175.328 -0.006 0.000 1.005 488 H CA 0.637 56.681 56.048 -0.006 0.000 1.114 488 H CB -1.241 28.517 29.762 -0.006 0.000 1.505 488 H HN 0.267 nan 8.280 nan 0.000 0.391 489 M N 0.736 120.370 119.600 0.058 0.000 3.117 489 M HA 0.169 4.648 4.480 -0.001 0.000 0.292 489 M C 0.481 176.802 176.300 0.034 0.000 1.357 489 M CA 0.130 55.450 55.300 0.035 0.000 1.463 489 M CB -0.135 32.476 32.600 0.018 0.000 1.105 489 M HN 0.062 nan 8.290 nan 0.000 0.553 490 M N -0.112 119.511 119.600 0.039 0.000 2.245 490 M HA 0.207 4.686 4.480 -0.001 0.000 0.292 490 M C 0.398 176.710 176.300 0.019 0.000 1.176 490 M CA -0.755 54.563 55.300 0.029 0.000 1.035 490 M CB -0.158 32.458 32.600 0.027 0.000 1.440 490 M HN 0.301 nan 8.290 nan 0.000 0.494 491 D N 1.422 121.833 120.400 0.018 0.000 4.265 491 D HA 0.114 4.754 4.640 -0.001 0.000 0.234 491 D C 1.104 177.411 176.300 0.012 0.000 1.386 491 D CA 2.044 56.053 54.000 0.016 0.000 0.885 491 D CB -0.491 40.316 40.800 0.013 0.000 1.239 491 D HN 0.847 nan 8.370 nan 0.000 0.681 492 G N 1.947 110.755 108.800 0.012 0.000 2.143 492 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.249 492 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.249 492 G C 0.547 175.446 174.900 -0.002 0.000 0.981 492 G CA 0.143 45.248 45.100 0.008 0.000 0.665 492 G HN 0.580 nan 8.290 nan 0.000 0.528 493 V N -0.202 119.711 119.914 -0.003 0.000 3.185 493 V HA 0.746 4.865 4.120 -0.001 0.000 0.305 493 V C 0.910 176.981 176.094 -0.038 0.000 1.090 493 V CA 0.909 63.201 62.300 -0.013 0.000 1.107 493 V CB 1.669 33.494 31.823 0.003 0.000 1.061 493 V HN 0.568 nan 8.190 nan 0.000 0.480 494 T N 1.310 115.821 114.554 -0.072 0.000 2.957 494 T HA 0.580 4.929 4.350 -0.001 0.000 0.336 494 T C -0.771 173.802 174.700 -0.211 0.000 1.462 494 T CA -0.175 61.842 62.100 -0.139 0.000 1.073 494 T CB 1.547 70.358 68.868 -0.095 0.000 1.319 494 T HN 1.013 nan 8.240 nan 0.000 0.485 495 T N 1.434 115.733 114.554 -0.426 0.000 2.901 495 T HA 0.613 4.963 4.350 -0.001 0.000 0.293 495 T C 0.547 174.910 174.700 -0.562 0.000 1.084 495 T CA -1.032 60.811 62.100 -0.428 0.000 1.008 495 T CB 2.152 70.787 68.868 -0.388 0.000 1.170 495 T HN 0.546 nan 8.240 nan 0.000 0.509 496 R N -0.473 119.892 120.500 -0.225 0.000 2.404 496 R HA 0.214 4.554 4.340 -0.001 0.000 0.237 496 R C 0.506 176.903 176.300 0.162 0.000 0.907 496 R CA -0.267 55.822 56.100 -0.017 0.000 1.063 496 R CB 0.583 30.932 30.300 0.081 0.000 1.134 496 R HN 0.747 nan 8.270 nan 0.000 0.529 497 E N 1.900 122.162 120.200 0.104 0.000 2.415 497 E HA -0.094 4.255 4.350 -0.001 0.000 0.260 497 E C -1.023 175.750 176.600 0.289 0.000 1.016 497 E CA -0.122 56.404 56.400 0.209 0.000 0.924 497 E CB 0.355 30.134 29.700 0.132 0.000 0.961 497 E HN -0.031 nan 8.360 nan 0.000 0.459 498 F N 6.055 126.053 119.950 0.079 0.000 2.443 498 F HA 0.305 4.831 4.527 -0.001 0.000 0.353 498 F C -0.232 175.564 175.800 -0.007 0.000 1.101 498 F CA -0.128 57.831 58.000 -0.068 0.000 1.226 498 F CB 0.265 39.170 39.000 -0.157 0.000 1.140 498 F HN 0.659 nan 8.300 nan 0.000 0.557 499 C N 2.749 121.616 119.300 -0.721 0.000 3.249 499 C HA 0.962 5.421 4.460 -0.001 0.000 0.350 499 C C -0.137 174.509 174.990 -0.573 0.000 1.431 499 C CA -0.641 58.067 59.018 -0.516 0.000 1.209 499 C CB 1.036 28.666 27.740 -0.183 0.000 1.546 499 C HN 1.757 nan 8.230 nan 0.000 0.450 500 G N 0.140 108.743 108.800 -0.328 0.000 2.555 500 G HA2 0.380 4.339 3.960 -0.001 0.000 0.686 500 G HA3 0.380 4.339 3.960 -0.001 0.000 0.686 500 G C -0.797 174.028 174.900 -0.125 0.000 1.275 500 G CA -0.314 44.649 45.100 -0.229 0.000 0.871 500 G HN 1.535 nan 8.290 nan 0.000 0.603 501 T N 3.328 117.860 114.554 -0.037 0.000 2.779 501 T HA 0.445 4.794 4.350 -0.001 0.000 0.296 501 T C -0.910 173.903 174.700 0.189 0.000 0.938 501 T CA -0.270 61.881 62.100 0.085 0.000 1.119 501 T CB 1.521 70.463 68.868 0.124 0.000 0.891 501 T HN 0.361 nan 8.240 nan 0.000 0.526 502 P HA -0.179 nan 4.420 nan 0.000 0.218 502 P C 1.316 178.750 177.300 0.223 0.000 1.154 502 P CA 1.172 64.398 63.100 0.210 0.000 0.872 502 P CB 0.138 31.882 31.700 0.073 0.000 0.790 503 D N -2.217 118.284 120.400 0.167 0.000 2.265 503 D HA -0.172 4.467 4.640 -0.001 0.000 0.208 503 D C 1.054 177.387 176.300 0.055 0.000 0.977 503 D CA 1.181 55.225 54.000 0.074 0.000 0.871 503 D CB -0.156 40.593 40.800 -0.085 0.000 0.925 503 D HN 0.363 nan 8.370 nan 0.000 0.485 504 Y N 0.003 120.411 120.300 0.179 0.000 2.467 504 Y HA 0.279 4.828 4.550 -0.001 0.000 0.250 504 Y C 0.942 177.012 175.900 0.284 0.000 1.155 504 Y CA -0.292 57.934 58.100 0.210 0.000 1.249 504 Y CB 0.639 39.164 38.460 0.108 0.000 1.146 504 Y HN -0.193 nan 8.280 nan 0.000 0.524 505 I N 1.318 122.067 120.570 0.298 0.000 2.396 505 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 505 I C 0.706 176.701 176.117 -0.204 0.000 1.056 505 I CA -0.744 60.562 61.300 0.010 0.000 1.365 505 I CB 0.562 38.506 38.000 -0.093 0.000 1.407 505 I HN 0.085 nan 8.210 nan 0.000 0.509 506 A N 9.040 131.528 122.820 -0.553 0.000 2.536 506 A HA 0.138 4.458 4.320 -0.001 0.000 0.234 506 A C -1.515 175.474 177.584 -0.990 0.000 1.076 506 A CA -0.672 50.585 52.037 -1.300 0.000 0.769 506 A CB -0.381 18.125 19.000 -0.824 0.000 1.020 506 A HN 0.559 nan 8.150 nan 0.000 0.508 507 P HA -0.213 nan 4.420 nan 0.000 0.215 507 P C 1.386 178.387 177.300 -0.499 0.000 1.157 507 P CA 1.789 64.465 63.100 -0.706 0.000 0.874 507 P CB -0.010 31.288 31.700 -0.670 0.000 0.790 508 E N 0.135 120.064 120.200 -0.451 0.000 2.153 508 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 508 E C 2.029 178.473 176.600 -0.260 0.000 0.988 508 E CA 1.214 57.450 56.400 -0.272 0.000 0.811 508 E CB -1.280 28.329 29.700 -0.152 0.000 0.746 508 E HN 0.284 nan 8.360 nan 0.000 0.466 509 I N 0.979 121.288 120.570 -0.434 0.000 2.252 509 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 509 I C 2.622 178.477 176.117 -0.438 0.000 1.102 509 I CA 0.998 62.027 61.300 -0.452 0.000 1.385 509 I CB -0.278 37.345 38.000 -0.629 0.000 1.064 509 I HN 0.013 nan 8.210 nan 0.000 0.414 510 I N 0.995 121.267 120.570 -0.497 0.000 2.315 510 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 510 I C 2.364 178.290 176.117 -0.319 0.000 1.117 510 I CA 1.072 62.038 61.300 -0.558 0.000 1.404 510 I CB -0.376 37.189 38.000 -0.725 0.000 1.071 510 I HN 0.124 nan 8.210 nan 0.000 0.419 511 A N -0.632 122.051 122.820 -0.228 0.000 2.261 511 A HA -0.046 4.274 4.320 -0.001 0.000 0.208 511 A C 0.570 178.198 177.584 0.074 0.000 1.223 511 A CA -0.204 51.792 52.037 -0.068 0.000 0.833 511 A CB -1.144 17.801 19.000 -0.090 0.000 0.830 511 A HN 0.536 nan 8.150 nan 0.000 0.483 512 Y N -0.674 119.611 120.300 -0.025 0.000 3.305 512 Y HA -0.263 4.286 4.550 -0.001 0.000 0.214 512 Y C 0.740 176.662 175.900 0.036 0.000 1.185 512 Y CA 0.806 58.927 58.100 0.036 0.000 1.326 512 Y CB -1.904 36.562 38.460 0.010 0.000 1.367 512 Y HN 0.509 nan 8.280 nan 0.000 0.588 513 Q N 0.373 120.237 119.800 0.108 0.000 2.354 513 Q HA 0.231 4.571 4.340 -0.001 0.000 0.244 513 Q C -2.071 174.000 176.000 0.120 0.000 0.969 513 Q CA -1.778 54.079 55.803 0.089 0.000 0.885 513 Q CB 0.416 29.180 28.738 0.043 0.000 1.241 513 Q HN 0.084 nan 8.270 nan 0.000 0.461 514 P HA 0.061 nan 4.420 nan 0.000 0.271 514 P C -1.214 176.084 177.300 -0.003 0.000 1.226 514 P CA 0.260 63.330 63.100 -0.051 0.000 0.765 514 P CB 0.070 31.743 31.700 -0.045 0.000 0.835 515 Y N 1.243 121.529 120.300 -0.023 0.000 2.634 515 Y HA 0.893 5.442 4.550 -0.001 0.000 0.340 515 Y C 0.318 176.206 175.900 -0.021 0.000 1.058 515 Y CA -1.092 56.989 58.100 -0.032 0.000 1.081 515 Y CB 0.616 39.038 38.460 -0.064 0.000 1.295 515 Y HN 0.473 nan 8.280 nan 0.000 0.487 516 G N 0.477 109.421 108.800 0.240 0.000 3.310 516 G HA2 0.204 4.164 3.960 -0.001 0.000 0.174 516 G HA3 0.204 4.164 3.960 -0.001 0.000 0.174 516 G C -0.071 174.933 174.900 0.173 0.000 1.097 516 G CA -0.442 44.743 45.100 0.142 0.000 0.795 516 G HN 0.824 nan 8.290 nan 0.000 0.670 517 K N 0.174 120.588 120.400 0.024 0.000 2.362 517 K HA -0.002 4.317 4.320 -0.001 0.000 0.200 517 K C 2.220 178.792 176.600 -0.048 0.000 1.046 517 K CA 2.058 58.258 56.287 -0.146 0.000 0.952 517 K CB -0.183 32.031 32.500 -0.476 0.000 0.753 517 K HN 0.314 nan 8.250 nan 0.000 0.466 518 S N 1.809 117.575 115.700 0.110 0.000 2.380 518 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 518 S C 2.208 176.928 174.600 0.200 0.000 1.043 518 S CA 1.480 59.816 58.200 0.228 0.000 1.038 518 S CB -1.302 62.005 63.200 0.180 0.000 0.872 518 S HN 0.373 nan 8.310 nan 0.000 0.456 519 V N -0.033 119.921 119.914 0.067 0.000 2.867 519 V HA -0.104 4.015 4.120 -0.001 0.000 0.260 519 V C 1.746 177.903 176.094 0.106 0.000 1.099 519 V CA 2.022 64.321 62.300 -0.001 0.000 1.122 519 V CB -0.977 30.674 31.823 -0.288 0.000 0.708 519 V HN 0.200 nan 8.190 nan 0.000 0.490 520 D N -0.180 120.253 120.400 0.054 0.000 2.183 520 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 520 D C 1.670 177.999 176.300 0.048 0.000 0.969 520 D CA 1.425 55.423 54.000 -0.004 0.000 0.842 520 D CB -0.226 40.504 40.800 -0.116 0.000 0.957 520 D HN 0.751 nan 8.370 nan 0.000 0.484 521 W N -0.041 121.433 121.300 0.290 0.000 2.863 521 W HA 0.057 4.717 4.660 -0.001 0.000 0.258 521 W C 2.161 178.915 176.519 0.391 0.000 1.298 521 W CA -0.608 56.923 57.345 0.309 0.000 1.451 521 W CB -0.038 29.562 29.460 0.233 0.000 1.107 521 W HN 0.033 nan 8.180 nan 0.000 0.641 522 W N 1.296 122.809 121.300 0.355 0.000 2.423 522 W HA -0.149 4.510 4.660 -0.001 0.000 0.321 522 W C 2.165 178.847 176.519 0.271 0.000 1.180 522 W CA 2.173 59.676 57.345 0.263 0.000 1.322 522 W CB -1.025 28.525 29.460 0.149 0.000 1.174 522 W HN -0.135 nan 8.180 nan 0.000 0.470 523 A N 0.479 123.600 122.820 0.502 0.000 1.929 523 A HA -0.374 3.946 4.320 -0.001 0.000 0.221 523 A C 1.890 179.687 177.584 0.357 0.000 1.211 523 A CA 2.446 54.735 52.037 0.420 0.000 0.657 523 A CB -1.933 17.281 19.000 0.358 0.000 0.827 523 A HN 0.618 nan 8.150 nan 0.000 0.462 524 Y N 0.594 121.029 120.300 0.226 0.000 2.165 524 Y HA -0.115 4.434 4.550 -0.001 0.000 0.286 524 Y C 2.519 178.530 175.900 0.184 0.000 1.155 524 Y CA 1.618 59.852 58.100 0.223 0.000 1.164 524 Y CB -0.834 37.826 38.460 0.332 0.000 0.978 524 Y HN 0.231 nan 8.280 nan 0.000 0.513 525 G N -0.934 107.961 108.800 0.158 0.000 2.404 525 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 525 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 525 G C 1.766 176.593 174.900 -0.123 0.000 1.174 525 G CA 1.207 46.273 45.100 -0.056 0.000 0.780 525 G HN 0.344 nan 8.290 nan 0.000 0.537 526 V N 0.713 120.524 119.914 -0.171 0.000 2.332 526 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 526 V C 2.679 178.750 176.094 -0.039 0.000 1.055 526 V CA 1.816 63.996 62.300 -0.201 0.000 1.038 526 V CB -0.434 31.234 31.823 -0.258 0.000 0.651 526 V HN 0.385 nan 8.190 nan 0.000 0.450 527 L N -1.201 120.074 121.223 0.087 0.000 1.973 527 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 527 L C 2.367 179.263 176.870 0.043 0.000 1.073 527 L CA 1.457 56.385 54.840 0.148 0.000 0.746 527 L CB -0.306 41.876 42.059 0.205 0.000 0.891 527 L HN 0.165 nan 8.230 nan 0.000 0.433 528 L N -0.657 120.512 121.223 -0.090 0.000 2.011 528 L HA -0.371 3.969 4.340 -0.001 0.000 0.225 528 L C 2.408 179.272 176.870 -0.010 0.000 1.084 528 L CA 2.518 57.301 54.840 -0.095 0.000 0.791 528 L CB -1.157 40.745 42.059 -0.263 0.000 0.898 528 L HN 0.383 nan 8.230 nan 0.000 0.440 529 Y N 0.271 120.492 120.300 -0.131 0.000 2.114 529 Y HA -0.327 4.223 4.550 -0.001 0.000 0.282 529 Y C 2.496 178.337 175.900 -0.098 0.000 1.165 529 Y CA 2.194 60.225 58.100 -0.116 0.000 1.148 529 Y CB -0.238 38.107 38.460 -0.191 0.000 0.972 529 Y HN 0.336 nan 8.280 nan 0.000 0.504 530 E N -0.171 120.066 120.200 0.062 0.000 2.048 530 E HA -0.324 4.026 4.350 -0.001 0.000 0.202 530 E C 2.217 178.752 176.600 -0.108 0.000 1.021 530 E CA 2.064 58.449 56.400 -0.026 0.000 0.825 530 E CB -0.398 29.316 29.700 0.024 0.000 0.756 530 E HN 0.577 nan 8.360 nan 0.000 0.454 531 M N 0.294 119.882 119.600 -0.021 0.000 2.106 531 M HA -0.221 4.258 4.480 -0.001 0.000 0.259 531 M C 2.366 178.640 176.300 -0.045 0.000 1.068 531 M CA 1.502 56.809 55.300 0.012 0.000 1.100 531 M CB -0.360 32.440 32.600 0.333 0.000 1.351 531 M HN 0.147 nan 8.290 nan 0.000 0.404 532 L N -1.150 120.024 121.223 -0.081 0.000 2.162 532 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 532 L C 2.486 179.230 176.870 -0.210 0.000 1.086 532 L CA 0.775 55.562 54.840 -0.090 0.000 0.778 532 L CB -0.444 41.570 42.059 -0.074 0.000 0.928 532 L HN 0.254 nan 8.230 nan 0.000 0.446 533 A N -1.197 121.381 122.820 -0.402 0.000 2.229 533 A HA 0.386 4.706 4.320 -0.001 0.000 0.211 533 A C 1.741 179.149 177.584 -0.292 0.000 1.193 533 A CA 0.673 52.448 52.037 -0.437 0.000 0.879 533 A CB 0.185 18.643 19.000 -0.903 0.000 0.911 533 A HN 0.414 nan 8.150 nan 0.000 0.492 534 G N -1.386 107.256 108.800 -0.263 0.000 2.184 534 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 534 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 534 G C 0.095 174.918 174.900 -0.128 0.000 0.975 534 G CA 0.734 45.721 45.100 -0.188 0.000 0.642 534 G HN 0.544 nan 8.290 nan 0.000 0.536 535 Q N -0.159 119.576 119.800 -0.109 0.000 2.458 535 Q HA 0.556 4.895 4.340 -0.001 0.000 0.282 535 Q C -2.594 173.449 176.000 0.072 0.000 1.106 535 Q CA -1.801 53.989 55.803 -0.021 0.000 0.814 535 Q CB 2.517 31.254 28.738 -0.002 0.000 1.425 535 Q HN 0.258 nan 8.270 nan 0.000 0.437 536 P HA 0.166 nan 4.420 nan 0.000 0.274 536 P C -2.074 175.122 177.300 -0.172 0.000 1.231 536 P CA -1.147 61.920 63.100 -0.055 0.000 0.790 536 P CB 0.789 32.434 31.700 -0.092 0.000 0.951 537 P HA 0.028 nan 4.420 nan 0.000 0.220 537 P C -0.036 176.589 177.300 -1.125 0.000 1.152 537 P CA 1.224 63.548 63.100 -1.293 0.000 0.812 537 P CB 0.159 30.817 31.700 -1.738 0.000 0.792 538 F N 0.716 120.506 119.950 -0.266 0.000 2.618 538 F HA 0.482 5.009 4.527 -0.001 0.000 0.332 538 F C 0.075 175.779 175.800 -0.161 0.000 1.061 538 F CA -0.816 57.071 58.000 -0.188 0.000 0.974 538 F CB 1.021 39.974 39.000 -0.080 0.000 1.310 538 F HN -0.194 nan 8.300 nan 0.000 0.491 539 D N -1.271 119.149 120.400 0.033 0.000 2.609 539 D HA 0.703 5.343 4.640 -0.001 0.000 0.239 539 D C -0.888 175.394 176.300 -0.029 0.000 1.229 539 D CA -0.906 53.081 54.000 -0.022 0.000 0.808 539 D CB 1.881 42.638 40.800 -0.071 0.000 1.448 539 D HN 0.853 nan 8.370 nan 0.000 0.433 540 G N -0.660 108.120 108.800 -0.033 0.000 2.667 540 G HA2 0.332 4.291 3.960 -0.001 0.000 0.294 540 G HA3 0.332 4.291 3.960 -0.001 0.000 0.294 540 G C -0.129 174.746 174.900 -0.043 0.000 1.467 540 G CA -0.716 44.361 45.100 -0.039 0.000 0.852 540 G HN 0.308 nan 8.290 nan 0.000 0.521 541 E N -0.370 119.806 120.200 -0.040 0.000 2.150 541 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 541 E C 0.669 177.241 176.600 -0.047 0.000 0.985 541 E CA 1.925 58.302 56.400 -0.037 0.000 0.814 541 E CB 0.266 29.948 29.700 -0.030 0.000 0.752 541 E HN 0.747 nan 8.360 nan 0.000 0.466 542 D N -2.040 118.322 120.400 -0.064 0.000 2.958 542 D HA 0.041 4.680 4.640 -0.001 0.000 0.306 542 D C 0.764 176.973 176.300 -0.151 0.000 1.226 542 D CA -0.617 53.329 54.000 -0.089 0.000 1.032 542 D CB 0.151 40.904 40.800 -0.078 0.000 1.400 542 D HN -0.183 nan 8.370 nan 0.000 0.587 543 E N -0.605 119.466 120.200 -0.216 0.000 2.152 543 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 543 E C 0.689 176.940 176.600 -0.582 0.000 0.983 543 E CA 1.070 57.208 56.400 -0.438 0.000 0.818 543 E CB -0.053 29.382 29.700 -0.442 0.000 0.758 543 E HN 0.444 nan 8.360 nan 0.000 0.467 544 D N 0.081 120.309 120.400 -0.287 0.000 2.178 544 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 544 D C 1.685 177.960 176.300 -0.041 0.000 0.974 544 D CA 0.920 54.848 54.000 -0.120 0.000 0.841 544 D CB 0.153 40.933 40.800 -0.034 0.000 0.953 544 D HN 0.199 nan 8.370 nan 0.000 0.478 545 E N -0.554 119.605 120.200 -0.069 0.000 2.158 545 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 545 E C 1.837 178.429 176.600 -0.013 0.000 0.982 545 E CA 0.120 56.506 56.400 -0.024 0.000 0.823 545 E CB 0.120 29.800 29.700 -0.033 0.000 0.766 545 E HN 0.138 nan 8.360 nan 0.000 0.468 546 L N 0.407 121.591 121.223 -0.064 0.000 2.046 546 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 546 L C 1.864 178.799 176.870 0.108 0.000 1.077 546 L CA 1.631 56.462 54.840 -0.014 0.000 0.747 546 L CB -0.584 41.426 42.059 -0.081 0.000 0.896 546 L HN 0.117 nan 8.230 nan 0.000 0.432 547 F N 0.016 119.948 119.950 -0.030 0.000 2.134 547 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 547 F C 2.707 178.463 175.800 -0.074 0.000 1.097 547 F CA 1.281 59.247 58.000 -0.057 0.000 1.264 547 F CB -1.173 37.815 39.000 -0.020 0.000 1.001 547 F HN 0.272 nan 8.300 nan 0.000 0.479 548 Q N -0.880 119.023 119.800 0.172 0.000 2.124 548 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 548 Q C 2.482 178.523 176.000 0.068 0.000 0.977 548 Q CA 1.654 57.511 55.803 0.090 0.000 0.850 548 Q CB -0.454 28.330 28.738 0.076 0.000 0.901 548 Q HN 0.260 nan 8.270 nan 0.000 0.429 549 S N 0.351 116.092 115.700 0.067 0.000 2.383 549 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 549 S C 1.873 176.493 174.600 0.033 0.000 1.026 549 S CA 0.611 58.870 58.200 0.099 0.000 0.981 549 S CB -0.034 63.205 63.200 0.063 0.000 0.818 549 S HN 0.261 nan 8.310 nan 0.000 0.472 550 I N 0.992 121.438 120.570 -0.208 0.000 2.286 550 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 550 I C 2.187 178.114 176.117 -0.316 0.000 1.104 550 I CA 0.874 61.786 61.300 -0.648 0.000 1.397 550 I CB -0.180 37.518 38.000 -0.503 0.000 1.072 550 I HN 0.305 nan 8.210 nan 0.000 0.417 551 M N -0.335 119.165 119.600 -0.166 0.000 2.296 551 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 551 M C 1.623 177.900 176.300 -0.040 0.000 1.064 551 M CA 1.602 56.823 55.300 -0.132 0.000 1.109 551 M CB -0.702 31.840 32.600 -0.097 0.000 1.396 551 M HN 0.225 nan 8.290 nan 0.000 0.430 552 E N -2.275 117.946 120.200 0.036 0.000 2.441 552 E HA 0.137 4.486 4.350 -0.001 0.000 0.212 552 E C 0.619 177.307 176.600 0.147 0.000 0.840 552 E CA 0.104 56.554 56.400 0.084 0.000 1.143 552 E CB 0.385 30.137 29.700 0.087 0.000 1.153 552 E HN 0.439 nan 8.360 nan 0.000 0.539 553 H N 1.359 120.507 119.070 0.130 0.000 2.505 553 H HA 0.275 4.830 4.556 -0.001 0.000 0.355 553 H C -0.444 175.005 175.328 0.202 0.000 1.179 553 H CA -0.197 55.952 56.048 0.168 0.000 1.343 553 H CB 0.889 30.781 29.762 0.217 0.000 1.501 553 H HN -0.137 nan 8.280 nan 0.000 0.569 554 N N 1.189 119.805 118.700 -0.139 0.000 2.455 554 N HA 0.110 4.849 4.740 -0.001 0.000 0.280 554 N C -0.865 174.635 175.510 -0.016 0.000 1.055 554 N CA -0.442 52.590 53.050 -0.031 0.000 0.961 554 N CB 1.456 39.876 38.487 -0.111 0.000 1.121 554 N HN 0.219 nan 8.380 nan 0.000 0.476 555 V N 2.175 121.990 119.914 -0.164 0.000 2.450 555 V HA 0.041 4.160 4.120 -0.001 0.000 0.281 555 V C 0.529 176.286 176.094 -0.562 0.000 1.019 555 V CA -0.252 61.705 62.300 -0.572 0.000 1.062 555 V CB -0.261 30.971 31.823 -0.985 0.000 0.979 555 V HN 0.786 nan 8.190 nan 0.000 0.477 556 S N 5.900 121.385 115.700 -0.358 0.000 2.537 556 S HA 0.558 5.028 4.470 -0.001 0.000 0.275 556 S C -0.954 173.493 174.600 -0.255 0.000 1.272 556 S CA -0.542 57.542 58.200 -0.193 0.000 1.050 556 S CB 0.416 63.596 63.200 -0.033 0.000 0.961 556 S HN 0.479 nan 8.310 nan 0.000 0.496 557 Y N 2.949 123.288 120.300 0.065 0.000 2.334 557 Y HA 0.414 4.964 4.550 -0.001 0.000 0.336 557 Y C -1.847 174.073 175.900 0.033 0.000 0.960 557 Y CA -2.116 56.034 58.100 0.083 0.000 1.164 557 Y CB 1.177 39.675 38.460 0.062 0.000 1.155 557 Y HN 0.615 nan 8.280 nan 0.000 0.478 558 P HA -0.065 nan 4.420 nan 0.000 0.264 558 P C 0.650 177.990 177.300 0.067 0.000 1.183 558 P CA -0.090 63.049 63.100 0.065 0.000 0.763 558 P CB 1.213 32.920 31.700 0.012 0.000 0.807 559 K N 2.479 122.908 120.400 0.049 0.000 2.293 559 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 559 K C 1.586 178.201 176.600 0.025 0.000 1.045 559 K CA 1.975 58.285 56.287 0.039 0.000 0.933 559 K CB -0.187 32.329 32.500 0.027 0.000 0.736 559 K HN 0.543 nan 8.250 nan 0.000 0.463 560 S N 0.091 115.801 115.700 0.017 0.000 2.489 560 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 560 S C 0.718 175.323 174.600 0.008 0.000 0.995 560 S CA -0.288 57.916 58.200 0.007 0.000 0.934 560 S CB -0.125 63.073 63.200 -0.003 0.000 0.771 560 S HN 0.146 nan 8.310 nan 0.000 0.522 561 L N 3.489 124.722 121.223 0.017 0.000 2.499 561 L HA 0.262 4.602 4.340 -0.001 0.000 0.273 561 L C 0.890 177.765 176.870 0.010 0.000 1.195 561 L CA 0.110 54.960 54.840 0.016 0.000 0.882 561 L CB 0.363 42.440 42.059 0.030 0.000 1.133 561 L HN 0.427 nan 8.230 nan 0.000 0.483 562 S N 3.577 119.289 115.700 0.020 0.000 2.563 562 S HA 0.036 4.505 4.470 -0.001 0.000 0.284 562 S C 1.292 175.902 174.600 0.018 0.000 1.331 562 S CA 0.294 58.508 58.200 0.022 0.000 1.047 562 S CB 0.429 63.652 63.200 0.037 0.000 0.859 562 S HN 0.742 nan 8.310 nan 0.000 0.514 563 K N 2.152 122.560 120.400 0.013 0.000 2.217 563 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 563 K C 1.328 177.949 176.600 0.035 0.000 1.051 563 K CA 1.516 57.803 56.287 0.000 0.000 0.952 563 K CB -0.230 32.270 32.500 -0.000 0.000 0.736 563 K HN 0.619 nan 8.250 nan 0.000 0.453 564 E N 1.361 121.619 120.200 0.096 0.000 2.150 564 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 564 E C 2.024 178.789 176.600 0.276 0.000 0.985 564 E CA 1.305 57.836 56.400 0.218 0.000 0.814 564 E CB -0.213 29.627 29.700 0.233 0.000 0.752 564 E HN 0.495 nan 8.360 nan 0.000 0.466 565 A N 0.539 123.497 122.820 0.230 0.000 1.855 565 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 565 A C 2.461 179.917 177.584 -0.212 0.000 1.191 565 A CA 1.364 53.422 52.037 0.034 0.000 0.613 565 A CB -0.827 18.255 19.000 0.136 0.000 0.829 565 A HN 0.145 nan 8.150 nan 0.000 0.442 566 V N -0.035 119.739 119.914 -0.233 0.000 2.332 566 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 566 V C 2.834 178.690 176.094 -0.397 0.000 1.055 566 V CA 2.364 64.338 62.300 -0.544 0.000 1.038 566 V CB -0.890 30.627 31.823 -0.509 0.000 0.651 566 V HN 0.693 nan 8.190 nan 0.000 0.450 567 S N -0.354 115.255 115.700 -0.152 0.000 2.353 567 S HA -0.235 4.234 4.470 -0.001 0.000 0.222 567 S C 2.023 176.603 174.600 -0.033 0.000 1.035 567 S CA 2.181 60.382 58.200 0.002 0.000 1.025 567 S CB -0.399 62.913 63.200 0.186 0.000 0.902 567 S HN 0.517 nan 8.310 nan 0.000 0.440 568 I N 0.702 121.120 120.570 -0.253 0.000 2.226 568 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 568 I C 2.292 178.229 176.117 -0.300 0.000 1.100 568 I CA 1.394 62.350 61.300 -0.573 0.000 1.374 568 I CB -0.264 37.119 38.000 -1.027 0.000 1.057 568 I HN 0.439 nan 8.210 nan 0.000 0.413 569 C N 0.804 119.947 119.300 -0.262 0.000 2.425 569 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 569 C C 2.592 177.594 174.990 0.020 0.000 1.280 569 C CA 0.865 59.835 59.018 -0.081 0.000 1.744 569 C CB -1.092 26.712 27.740 0.107 0.000 1.989 569 C HN 0.455 nan 8.230 nan 0.000 0.491 570 K N 0.523 120.921 120.400 -0.004 0.000 2.155 570 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 570 K C 2.279 178.935 176.600 0.094 0.000 1.052 570 K CA 1.397 57.736 56.287 0.087 0.000 0.948 570 K CB -0.463 32.074 32.500 0.062 0.000 0.728 570 K HN 0.577 nan 8.250 nan 0.000 0.448 571 G N 1.893 110.727 108.800 0.056 0.000 2.446 571 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 571 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 571 G C 1.496 176.468 174.900 0.120 0.000 1.168 571 G CA 0.623 45.775 45.100 0.086 0.000 0.771 571 G HN 0.095 nan 8.290 nan 0.000 0.551 572 L N -0.683 120.601 121.223 0.102 0.000 2.179 572 L HA 0.242 4.582 4.340 -0.001 0.000 0.208 572 L C 2.273 179.267 176.870 0.207 0.000 1.096 572 L CA 0.539 55.493 54.840 0.191 0.000 0.779 572 L CB -0.041 42.130 42.059 0.187 0.000 0.922 572 L HN 0.199 nan 8.230 nan 0.000 0.443 573 M N -0.602 119.048 119.600 0.084 0.000 2.866 573 M HA 0.125 4.604 4.480 -0.001 0.000 0.319 573 M C -0.135 176.394 176.300 0.383 0.000 1.244 573 M CA -0.116 55.146 55.300 -0.064 0.000 0.974 573 M CB 0.491 32.846 32.600 -0.408 0.000 1.291 573 M HN -0.070 nan 8.290 nan 0.000 0.513 574 T N 1.148 115.955 114.554 0.423 0.000 2.779 574 T HA 0.126 4.475 4.350 -0.001 0.000 0.296 574 T C 1.263 176.231 174.700 0.446 0.000 0.938 574 T CA -0.020 62.311 62.100 0.386 0.000 1.119 574 T CB 0.868 69.900 68.868 0.272 0.000 0.891 574 T HN 0.376 nan 8.240 nan 0.000 0.526 575 K N 2.111 122.713 120.400 0.336 0.000 2.209 575 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 575 K C 0.139 176.669 176.600 -0.118 0.000 1.048 575 K CA 1.038 57.350 56.287 0.042 0.000 0.940 575 K CB -0.061 32.419 32.500 -0.034 0.000 0.729 575 K HN 0.636 nan 8.250 nan 0.000 0.451 576 H N 0.996 120.103 119.070 0.063 0.000 2.761 576 H HA 0.078 4.634 4.556 -0.001 0.000 0.284 576 H C -1.742 173.622 175.328 0.059 0.000 1.105 576 H CA -1.883 54.187 56.048 0.038 0.000 1.352 576 H CB 1.191 30.980 29.762 0.045 0.000 1.423 576 H HN -0.080 nan 8.280 nan 0.000 0.464 577 P HA -0.300 nan 4.420 nan 0.000 0.218 577 P C 1.322 178.706 177.300 0.139 0.000 1.154 577 P CA 1.868 65.038 63.100 0.118 0.000 0.872 577 P CB 0.239 31.985 31.700 0.077 0.000 0.790 578 A N -0.410 122.490 122.820 0.133 0.000 1.972 578 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 578 A C 1.869 179.509 177.584 0.093 0.000 1.169 578 A CA 1.629 53.726 52.037 0.100 0.000 0.635 578 A CB -0.907 18.142 19.000 0.083 0.000 0.810 578 A HN 0.237 nan 8.150 nan 0.000 0.446 579 K N -0.731 119.738 120.400 0.116 0.000 2.387 579 K HA 0.127 4.447 4.320 -0.001 0.000 0.198 579 K C 0.727 177.399 176.600 0.119 0.000 1.022 579 K CA -0.253 56.093 56.287 0.099 0.000 1.128 579 K CB 0.268 32.824 32.500 0.093 0.000 0.853 579 K HN 0.383 nan 8.250 nan 0.000 0.523 580 R N 1.668 122.253 120.500 0.141 0.000 2.441 580 R HA 0.140 4.480 4.340 -0.001 0.000 0.284 580 R C -0.460 175.897 176.300 0.094 0.000 1.070 580 R CA -0.604 55.597 56.100 0.168 0.000 1.047 580 R CB 0.461 30.905 30.300 0.239 0.000 1.016 580 R HN -0.022 nan 8.270 nan 0.000 0.477 581 L N 4.236 125.503 121.223 0.073 0.000 2.455 581 L HA 0.232 4.572 4.340 -0.001 0.000 0.272 581 L C 0.975 177.707 176.870 -0.230 0.000 1.174 581 L CA 1.963 56.786 54.840 -0.029 0.000 0.869 581 L CB 0.988 43.052 42.059 0.008 0.000 1.130 581 L HN 0.964 nan 8.230 nan 0.000 0.474 582 G N 2.366 110.922 108.800 -0.407 0.000 2.259 582 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 582 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 582 G C 0.738 175.446 174.900 -0.321 0.000 1.001 582 G CA 0.160 44.710 45.100 -0.917 0.000 0.627 582 G HN 0.782 nan 8.290 nan 0.000 0.501 583 C N 2.168 121.423 119.300 -0.076 0.000 3.038 583 C HA 0.617 5.076 4.460 -0.001 0.000 0.279 583 C C 2.038 177.053 174.990 0.040 0.000 1.276 583 C CA -0.127 58.932 59.018 0.068 0.000 1.697 583 C CB -0.622 27.198 27.740 0.133 0.000 2.032 583 C HN 0.915 nan 8.230 nan 0.000 0.636 584 G N 2.471 111.273 108.800 0.004 0.000 2.699 584 G HA2 0.278 4.237 3.960 -0.001 0.000 0.246 584 G HA3 0.278 4.237 3.960 -0.001 0.000 0.246 584 G C -0.642 174.262 174.900 0.006 0.000 1.219 584 G CA -0.293 44.810 45.100 0.006 0.000 0.866 584 G HN 0.233 nan 8.290 nan 0.000 0.572 585 P HA -0.054 nan 4.420 nan 0.000 0.225 585 P C 0.453 177.747 177.300 -0.010 0.000 1.148 585 P CA 1.168 64.270 63.100 0.003 0.000 0.779 585 P CB 0.415 32.116 31.700 0.001 0.000 0.780 586 E N -0.819 119.366 120.200 -0.024 0.000 3.385 586 E HA 0.242 4.592 4.350 -0.001 0.000 0.206 586 E C 1.521 178.077 176.600 -0.073 0.000 0.997 586 E CA -0.328 56.043 56.400 -0.049 0.000 1.278 586 E CB -0.003 29.666 29.700 -0.052 0.000 1.165 586 E HN 0.077 nan 8.360 nan 0.000 0.452 587 G N 1.659 110.423 108.800 -0.060 0.000 2.513 587 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.219 587 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.219 587 G C 1.366 176.164 174.900 -0.170 0.000 1.160 587 G CA 1.082 46.115 45.100 -0.112 0.000 0.767 587 G HN 0.398 nan 8.290 nan 0.000 0.571 588 E N 0.007 120.115 120.200 -0.153 0.000 2.160 588 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 588 E C 2.470 178.780 176.600 -0.483 0.000 0.991 588 E CA 0.986 57.147 56.400 -0.398 0.000 0.810 588 E CB -0.136 29.217 29.700 -0.578 0.000 0.742 588 E HN 0.488 nan 8.360 nan 0.000 0.466 589 R N 0.125 120.444 120.500 -0.302 0.000 2.073 589 R HA -0.123 4.217 4.340 -0.001 0.000 0.229 589 R C 1.618 177.835 176.300 -0.138 0.000 1.120 589 R CA 1.848 57.805 56.100 -0.239 0.000 0.967 589 R CB 0.031 30.236 30.300 -0.158 0.000 0.862 589 R HN 0.178 nan 8.270 nan 0.000 0.436 590 D N -0.128 120.218 120.400 -0.090 0.000 2.117 590 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 590 D C 1.893 178.246 176.300 0.088 0.000 0.987 590 D CA 1.114 55.112 54.000 -0.003 0.000 0.829 590 D CB -0.252 40.541 40.800 -0.012 0.000 0.961 590 D HN 0.096 nan 8.370 nan 0.000 0.460 591 V N 0.373 120.297 119.914 0.017 0.000 2.358 591 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 591 V C 2.484 178.755 176.094 0.295 0.000 1.047 591 V CA 1.429 63.831 62.300 0.170 0.000 1.035 591 V CB -0.401 31.427 31.823 0.008 0.000 0.658 591 V HN 0.071 nan 8.190 nan 0.000 0.452 592 R N -0.165 120.304 120.500 -0.052 0.000 2.115 592 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 592 R C 1.770 178.135 176.300 0.108 0.000 1.111 592 R CA 1.329 57.200 56.100 -0.381 0.000 0.976 592 R CB 0.014 29.814 30.300 -0.834 0.000 0.870 592 R HN 0.577 nan 8.270 nan 0.000 0.445 593 E N -0.785 119.514 120.200 0.164 0.000 2.465 593 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 593 E C -0.440 176.359 176.600 0.331 0.000 1.028 593 E CA -0.258 56.292 56.400 0.252 0.000 0.899 593 E CB 0.277 30.041 29.700 0.106 0.000 1.032 593 E HN 0.261 nan 8.360 nan 0.000 0.468 594 H N 0.213 119.511 119.070 0.379 0.000 2.852 594 H HA 0.066 4.622 4.556 -0.001 0.000 0.362 594 H C 1.109 176.613 175.328 0.293 0.000 1.122 594 H CA 0.704 56.936 56.048 0.308 0.000 1.419 594 H CB 1.292 31.249 29.762 0.324 0.000 1.401 594 H HN 0.177 nan 8.280 nan 0.000 0.609 595 A N 4.978 127.800 122.820 0.004 0.000 2.076 595 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 595 A C 2.114 179.842 177.584 0.241 0.000 1.160 595 A CA 1.069 53.169 52.037 0.105 0.000 0.653 595 A CB -0.834 18.146 19.000 -0.033 0.000 0.801 595 A HN 0.748 nan 8.150 nan 0.000 0.455 596 F N -0.857 119.256 119.950 0.271 0.000 2.333 596 F HA -0.048 4.478 4.527 -0.001 0.000 0.300 596 F C 0.944 176.594 175.800 -0.251 0.000 1.083 596 F CA 1.056 58.995 58.000 -0.103 0.000 1.395 596 F CB -0.041 38.730 39.000 -0.381 0.000 1.056 596 F HN 0.204 nan 8.300 nan 0.000 0.529 597 F N 0.865 120.977 119.950 0.271 0.000 2.639 597 F HA 0.243 4.769 4.527 -0.001 0.000 0.302 597 F C 2.001 177.835 175.800 0.057 0.000 1.097 597 F CA -0.304 57.774 58.000 0.130 0.000 1.294 597 F CB -0.672 38.580 39.000 0.420 0.000 1.027 597 F HN -0.088 nan 8.300 nan 0.000 0.550 598 R N 1.027 121.633 120.500 0.177 0.000 2.200 598 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 598 R C 0.779 177.110 176.300 0.052 0.000 1.127 598 R CA 1.380 57.554 56.100 0.124 0.000 0.989 598 R CB -0.544 29.799 30.300 0.072 0.000 0.869 598 R HN 0.268 nan 8.270 nan 0.000 0.459 599 R N 0.754 121.251 120.500 -0.005 0.000 2.466 599 R HA 0.335 4.674 4.340 -0.001 0.000 0.279 599 R C -0.352 175.897 176.300 -0.084 0.000 0.976 599 R CA -0.287 55.788 56.100 -0.042 0.000 1.081 599 R CB 0.586 30.848 30.300 -0.064 0.000 1.215 599 R HN 0.099 nan 8.270 nan 0.000 0.546 600 I N 1.881 122.369 120.570 -0.138 0.000 2.312 600 I HA 0.065 4.234 4.170 -0.001 0.000 0.290 600 I C 0.031 175.953 176.117 -0.325 0.000 1.008 600 I CA -0.854 60.240 61.300 -0.343 0.000 1.226 600 I CB 1.122 38.644 38.000 -0.797 0.000 1.371 600 I HN -0.027 nan 8.210 nan 0.000 0.468 601 D N 6.129 126.423 120.400 -0.177 0.000 2.398 601 D HA -0.036 4.604 4.640 -0.001 0.000 0.250 601 D C 0.936 177.189 176.300 -0.078 0.000 1.287 601 D CA 0.021 53.981 54.000 -0.067 0.000 0.992 601 D CB 0.260 41.056 40.800 -0.007 0.000 1.071 601 D HN 0.383 nan 8.370 nan 0.000 0.514 602 W N 2.377 123.703 121.300 0.042 0.000 2.321 602 W HA -0.190 4.469 4.660 -0.001 0.000 0.306 602 W C 2.095 178.643 176.519 0.049 0.000 1.217 602 W CA 0.926 58.290 57.345 0.032 0.000 1.257 602 W CB -0.005 29.464 29.460 0.015 0.000 1.145 602 W HN 0.504 nan 8.180 nan 0.000 0.509 603 E N 0.291 120.649 120.200 0.264 0.000 2.077 603 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 603 E C 1.883 178.568 176.600 0.140 0.000 0.989 603 E CA 1.347 57.853 56.400 0.178 0.000 0.800 603 E CB -0.477 29.297 29.700 0.124 0.000 0.746 603 E HN 0.326 nan 8.360 nan 0.000 0.452 604 K N 0.684 121.150 120.400 0.110 0.000 2.025 604 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 604 K C 2.316 178.992 176.600 0.126 0.000 1.049 604 K CA 0.759 57.102 56.287 0.094 0.000 0.933 604 K CB -0.309 32.232 32.500 0.068 0.000 0.714 604 K HN 0.012 nan 8.250 nan 0.000 0.438 605 L N 2.306 123.597 121.223 0.112 0.000 1.963 605 L HA -0.276 4.063 4.340 -0.001 0.000 0.220 605 L C 2.014 179.044 176.870 0.268 0.000 1.076 605 L CA 1.898 56.818 54.840 0.132 0.000 0.772 605 L CB -0.348 41.692 42.059 -0.031 0.000 0.892 605 L HN 0.193 nan 8.230 nan 0.000 0.435 606 E N -0.773 119.598 120.200 0.285 0.000 2.284 606 E HA -0.263 4.087 4.350 -0.001 0.000 0.200 606 E C 1.323 178.036 176.600 0.188 0.000 1.008 606 E CA 1.520 58.114 56.400 0.324 0.000 0.829 606 E CB -0.309 29.547 29.700 0.260 0.000 0.744 606 E HN 0.627 nan 8.360 nan 0.000 0.491 607 N N -0.319 118.458 118.700 0.129 0.000 2.236 607 N HA 0.127 4.866 4.740 -0.001 0.000 0.196 607 N C -0.661 174.845 175.510 -0.006 0.000 1.114 607 N CA -0.060 53.008 53.050 0.030 0.000 0.859 607 N CB 0.539 39.046 38.487 0.034 0.000 0.982 607 N HN -0.042 nan 8.380 nan 0.000 0.493 608 R N -0.101 120.453 120.500 0.091 0.000 3.246 608 R HA -0.195 4.144 4.340 -0.001 0.000 0.260 608 R C -0.213 176.159 176.300 0.121 0.000 1.034 608 R CA 0.430 56.576 56.100 0.077 0.000 0.691 608 R CB -1.697 28.399 30.300 -0.340 0.000 1.186 608 R HN 0.438 nan 8.270 nan 0.000 0.416 609 E N -0.037 120.259 120.200 0.159 0.000 2.290 609 E HA 0.177 4.526 4.350 -0.001 0.000 0.199 609 E C 0.732 177.422 176.600 0.151 0.000 0.912 609 E CA -0.063 56.411 56.400 0.124 0.000 0.924 609 E CB 0.338 30.083 29.700 0.076 0.000 0.901 609 E HN 0.296 nan 8.360 nan 0.000 0.487 610 I N 2.235 122.920 120.570 0.191 0.000 3.003 610 I HA -0.123 4.046 4.170 -0.001 0.000 0.294 610 I C 0.560 176.777 176.117 0.167 0.000 1.237 610 I CA 0.630 62.035 61.300 0.175 0.000 1.417 610 I CB 0.147 38.292 38.000 0.242 0.000 1.340 610 I HN 0.160 nan 8.210 nan 0.000 0.594 611 Q N 6.359 126.144 119.800 -0.026 0.000 2.290 611 Q HA 0.358 4.698 4.340 -0.001 0.000 0.259 611 Q C -2.379 173.323 176.000 -0.497 0.000 0.941 611 Q CA -1.750 53.958 55.803 -0.159 0.000 0.912 611 Q CB 1.514 30.173 28.738 -0.132 0.000 1.244 611 Q HN 0.287 nan 8.270 nan 0.000 0.441 612 P HA -0.022 nan 4.420 nan 0.000 0.266 612 P C -2.091 174.751 177.300 -0.762 0.000 1.195 612 P CA -0.807 61.694 63.100 -0.999 0.000 0.768 612 P CB 0.313 31.627 31.700 -0.643 0.000 0.838 613 P HA -0.115 nan 4.420 nan 0.000 0.217 613 P C 0.012 177.224 177.300 -0.145 0.000 1.148 613 P CA 1.624 64.448 63.100 -0.459 0.000 0.828 613 P CB -0.153 31.262 31.700 -0.474 0.000 0.783 614 F N -3.022 116.756 119.950 -0.286 0.000 2.703 614 F HA 0.603 5.129 4.527 -0.001 0.000 0.308 614 F C -1.111 174.603 175.800 -0.144 0.000 1.126 614 F CA -2.002 55.892 58.000 -0.178 0.000 0.959 614 F CB 1.143 40.067 39.000 -0.126 0.000 1.297 614 F HN -0.473 nan 8.300 nan 0.000 0.441 615 K N 4.195 124.596 120.400 0.001 0.000 2.276 615 K HA 0.511 4.831 4.320 -0.001 0.000 0.285 615 K C -2.590 174.104 176.600 0.156 0.000 1.062 615 K CA -1.797 54.456 56.287 -0.057 0.000 0.918 615 K CB 0.857 33.365 32.500 0.014 0.000 1.055 615 K HN 0.431 nan 8.250 nan 0.000 0.477 616 P HA 0.093 nan 4.420 nan 0.000 0.274 616 P C -1.338 176.101 177.300 0.230 0.000 1.237 616 P CA -0.460 62.826 63.100 0.310 0.000 0.793 616 P CB 0.567 32.349 31.700 0.137 0.000 0.977 617 K N 0.657 121.217 120.400 0.267 0.000 2.298 617 K HA 0.332 4.652 4.320 -0.001 0.000 0.280 617 K C 0.369 177.052 176.600 0.138 0.000 1.032 617 K CA -0.771 55.617 56.287 0.168 0.000 0.958 617 K CB 0.558 33.153 32.500 0.158 0.000 0.978 617 K HN 0.152 nan 8.250 nan 0.000 0.472 627 D N 1.100 121.500 120.400 -0.001 0.000 2.308 627 D HA 0.335 4.974 4.640 -0.001 0.000 0.242 627 D C 0.458 176.705 176.300 -0.089 0.000 1.059 627 D CA -0.213 53.790 54.000 0.004 0.000 0.830 627 D CB 2.025 42.897 40.800 0.119 0.000 1.161 627 D HN 0.477 nan 8.370 nan 0.000 0.494 628 K N 2.373 122.606 120.400 -0.278 0.000 2.283 628 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 628 K C 0.608 176.909 176.600 -0.498 0.000 1.048 628 K CA 0.947 56.922 56.287 -0.520 0.000 0.948 628 K CB 0.105 32.095 32.500 -0.851 0.000 0.742 628 K HN 0.459 nan 8.250 nan 0.000 0.458 629 F N -1.597 118.404 119.950 0.085 0.000 2.724 629 F HA 0.225 4.751 4.527 -0.001 0.000 0.306 629 F C 0.372 176.286 175.800 0.190 0.000 1.100 629 F CA -0.556 57.508 58.000 0.107 0.000 1.255 629 F CB 0.393 39.450 39.000 0.094 0.000 1.072 629 F HN -0.181 nan 8.300 nan 0.000 0.589 630 F N -0.018 120.017 119.950 0.141 0.000 2.588 630 F HA 0.651 5.178 4.527 -0.001 0.000 0.310 630 F C -0.708 175.121 175.800 0.048 0.000 1.082 630 F CA -0.964 57.092 58.000 0.092 0.000 0.929 630 F CB 1.855 40.912 39.000 0.096 0.000 1.254 630 F HN -0.284 nan 8.300 nan 0.000 0.455 631 T N 4.501 118.367 114.554 -1.147 0.000 2.923 631 T HA 0.378 4.727 4.350 -0.001 0.000 0.311 631 T C 0.481 174.524 174.700 -1.094 0.000 1.183 631 T CA -0.583 60.971 62.100 -0.909 0.000 1.020 631 T CB 1.682 70.326 68.868 -0.373 0.000 1.165 631 T HN 0.811 nan 8.240 nan 0.000 0.482 632 R N 1.792 121.919 120.500 -0.620 0.000 2.090 632 R HA 0.295 4.634 4.340 -0.001 0.000 0.228 632 R C 1.152 177.355 176.300 -0.161 0.000 1.110 632 R CA 0.927 56.853 56.100 -0.288 0.000 0.973 632 R CB -0.406 29.840 30.300 -0.090 0.000 0.869 632 R HN 1.033 nan 8.270 nan 0.000 0.440 633 G N 1.260 109.971 108.800 -0.147 0.000 2.712 633 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 633 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 633 G C -0.993 173.892 174.900 -0.024 0.000 1.181 633 G CA -0.660 44.395 45.100 -0.074 0.000 0.762 633 G HN 0.245 nan 8.290 nan 0.000 0.641 634 Q N 1.139 120.937 119.800 -0.004 0.000 2.286 634 Q HA 0.472 4.811 4.340 -0.001 0.000 0.290 634 Q C -1.727 174.311 176.000 0.063 0.000 1.049 634 Q CA -0.440 55.384 55.803 0.034 0.000 0.923 634 Q CB 0.488 29.246 28.738 0.033 0.000 1.183 634 Q HN 0.509 nan 8.270 nan 0.000 0.383 635 P HA 0.123 nan 4.420 nan 0.000 0.276 635 P C -1.228 176.201 177.300 0.216 0.000 1.253 635 P CA -0.320 62.857 63.100 0.129 0.000 0.766 635 P CB 0.689 32.456 31.700 0.113 0.000 0.845 636 V N 1.561 121.574 119.914 0.166 0.000 3.158 636 V HA 0.631 4.750 4.120 -0.001 0.000 0.315 636 V C -0.622 175.582 176.094 0.183 0.000 1.148 636 V CA -0.923 61.487 62.300 0.183 0.000 1.042 636 V CB 1.754 33.637 31.823 0.101 0.000 1.101 636 V HN 0.124 nan 8.190 nan 0.000 0.448 640 P HA 0.298 nan 4.420 nan 0.000 0.275 640 P C -0.814 176.499 177.300 0.021 0.000 1.227 640 P CA 0.029 63.145 63.100 0.027 0.000 0.781 640 P CB 0.505 32.222 31.700 0.030 0.000 0.906 641 D N 2.205 122.615 120.400 0.017 0.000 2.352 641 D HA -0.017 4.622 4.640 -0.001 0.000 0.245 641 D C 1.074 177.384 176.300 0.016 0.000 1.224 641 D CA -0.118 53.891 54.000 0.015 0.000 0.879 641 D CB 0.693 41.500 40.800 0.013 0.000 1.057 641 D HN 0.115 nan 8.370 nan 0.000 0.491 642 Q N 2.832 122.642 119.800 0.016 0.000 2.133 642 Q HA -0.192 4.147 4.340 -0.001 0.000 0.208 642 Q C 1.740 177.750 176.000 0.016 0.000 0.991 642 Q CA 1.025 56.838 55.803 0.017 0.000 0.867 642 Q CB -0.257 28.490 28.738 0.015 0.000 0.911 642 Q HN 0.576 nan 8.270 nan 0.000 0.417 643 L N 0.035 121.266 121.223 0.014 0.000 1.976 643 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 643 L C 2.390 179.269 176.870 0.015 0.000 1.071 643 L CA 1.357 56.206 54.840 0.013 0.000 0.746 643 L CB -0.808 41.258 42.059 0.011 0.000 0.890 643 L HN -0.024 nan 8.230 nan 0.000 0.432 644 V N 0.306 120.229 119.914 0.015 0.000 2.250 644 V HA -0.397 3.723 4.120 -0.001 0.000 0.253 644 V C 2.485 178.591 176.094 0.021 0.000 1.065 644 V CA 2.203 64.513 62.300 0.016 0.000 1.039 644 V CB -0.788 31.043 31.823 0.014 0.000 0.647 644 V HN 0.434 nan 8.190 nan 0.000 0.446 645 I N 0.398 120.981 120.570 0.021 0.000 2.335 645 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 645 I C 2.516 178.650 176.117 0.029 0.000 1.129 645 I CA 2.004 63.319 61.300 0.026 0.000 1.402 645 I CB -1.579 36.436 38.000 0.025 0.000 1.069 645 I HN 0.378 nan 8.210 nan 0.000 0.424 646 A N 0.241 123.075 122.820 0.024 0.000 2.167 646 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 646 A C 1.560 179.157 177.584 0.022 0.000 1.151 646 A CA 0.811 52.861 52.037 0.022 0.000 0.735 646 A CB -0.358 18.653 19.000 0.018 0.000 0.802 646 A HN 0.449 nan 8.150 nan 0.000 0.467 647 N N -0.279 118.435 118.700 0.023 0.000 2.299 647 N HA 0.260 4.999 4.740 -0.001 0.000 0.246 647 N C -0.714 174.812 175.510 0.026 0.000 1.254 647 N CA -0.034 53.028 53.050 0.020 0.000 0.879 647 N CB 0.736 39.232 38.487 0.015 0.000 1.214 647 N HN 0.349 nan 8.380 nan 0.000 0.510 648 I N 1.210 121.803 120.570 0.038 0.000 2.371 648 I HA 0.024 4.193 4.170 -0.001 0.000 0.290 648 I C 0.480 176.624 176.117 0.045 0.000 1.028 648 I CA -0.370 60.966 61.300 0.060 0.000 1.345 648 I CB 0.862 38.917 38.000 0.092 0.000 1.407 648 I HN -0.160 nan 8.210 nan 0.000 0.501 649 D N 7.150 127.559 120.400 0.015 0.000 2.441 649 D HA -0.020 4.619 4.640 -0.001 0.000 0.243 649 D C 1.065 177.335 176.300 -0.049 0.000 1.257 649 D CA 0.093 54.077 54.000 -0.028 0.000 1.027 649 D CB 0.724 41.482 40.800 -0.070 0.000 1.084 649 D HN 0.381 nan 8.370 nan 0.000 0.514 650 Q N 1.346 121.160 119.800 0.025 0.000 2.437 650 Q HA -0.111 4.229 4.340 -0.001 0.000 0.210 650 Q C 1.742 177.747 176.000 0.008 0.000 0.972 650 Q CA 0.594 56.454 55.803 0.096 0.000 0.903 650 Q CB -0.141 28.668 28.738 0.118 0.000 0.967 650 Q HN 0.575 nan 8.270 nan 0.000 0.486 651 S N 0.148 115.808 115.700 -0.067 0.000 2.555 651 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 651 S C 0.998 175.486 174.600 -0.185 0.000 0.978 651 S CA 0.663 58.818 58.200 -0.076 0.000 0.934 651 S CB 0.063 63.230 63.200 -0.055 0.000 0.766 651 S HN 0.116 nan 8.310 nan 0.000 0.533 652 D N 1.010 121.136 120.400 -0.457 0.000 2.312 652 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 652 D C 0.492 176.379 176.300 -0.688 0.000 0.964 652 D CA 0.772 54.339 54.000 -0.722 0.000 0.877 652 D CB -0.254 39.803 40.800 -1.238 0.000 0.924 652 D HN 0.656 nan 8.370 nan 0.000 0.515 653 F N 0.245 120.197 119.950 0.005 0.000 2.683 653 F HA 0.173 4.700 4.527 -0.001 0.000 0.306 653 F C 0.831 176.687 175.800 0.093 0.000 1.102 653 F CA -0.703 57.302 58.000 0.008 0.000 1.244 653 F CB 0.332 39.269 39.000 -0.105 0.000 1.029 653 F HN -0.277 nan 8.300 nan 0.000 0.545 654 E N 1.336 121.633 120.200 0.161 0.000 2.558 654 E HA 0.162 4.512 4.350 -0.001 0.000 0.255 654 E C 1.259 177.962 176.600 0.172 0.000 0.968 654 E CA 0.885 57.370 56.400 0.142 0.000 0.939 654 E CB 0.408 30.152 29.700 0.073 0.000 0.921 654 E HN 0.564 nan 8.360 nan 0.000 0.477 655 G N 4.037 112.939 108.800 0.171 0.000 2.160 655 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.251 655 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.251 655 G C 0.006 175.025 174.900 0.198 0.000 1.008 655 G CA 0.260 45.453 45.100 0.155 0.000 0.724 655 G HN 0.564 nan 8.290 nan 0.000 0.514 659 V N 5.209 124.536 119.914 -0.977 0.000 2.444 659 V HA 0.333 4.452 4.120 -0.001 0.000 0.294 659 V C -0.272 175.107 176.094 -1.191 0.000 1.022 659 V CA -1.070 60.716 62.300 -0.857 0.000 0.850 659 V CB 1.453 32.999 31.823 -0.463 0.000 0.992 659 V HN 0.743 nan 8.190 nan 0.000 0.426 660 N N 7.485 125.699 118.700 -0.810 0.000 2.434 660 N HA 0.144 4.883 4.740 -0.001 0.000 0.268 660 N C -1.023 174.356 175.510 -0.219 0.000 1.256 660 N CA -1.469 51.372 53.050 -0.348 0.000 0.914 660 N CB 1.463 39.926 38.487 -0.040 0.000 1.088 660 N HN 0.367 nan 8.380 nan 0.000 0.478 661 P HA -0.082 nan 4.420 nan 0.000 0.217 661 P C 0.011 177.331 177.300 0.033 0.000 1.154 661 P CA 1.048 64.123 63.100 -0.041 0.000 0.841 661 P CB 0.513 32.211 31.700 -0.004 0.000 0.788 662 Q N -0.305 119.530 119.800 0.059 0.000 2.715 662 Q HA 0.229 4.569 4.340 -0.001 0.000 0.399 662 Q C -0.982 175.067 176.000 0.083 0.000 1.017 662 Q CA -0.867 54.975 55.803 0.065 0.000 1.077 662 Q CB -0.936 27.823 28.738 0.036 0.000 1.350 662 Q HN 0.166 nan 8.270 nan 0.000 0.421 663 F N 1.407 121.339 119.950 -0.031 0.000 2.439 663 F HA 0.150 4.677 4.527 -0.001 0.000 0.356 663 F C 0.039 175.774 175.800 -0.109 0.000 1.161 663 F CA -0.718 57.244 58.000 -0.064 0.000 1.151 663 F CB 0.438 39.404 39.000 -0.056 0.000 1.222 663 F HN -0.123 nan 8.300 nan 0.000 0.558 664 V N 7.238 126.784 119.914 -0.613 0.000 2.452 664 V HA -0.102 4.017 4.120 -0.001 0.000 0.286 664 V C 0.973 176.548 176.094 -0.866 0.000 0.995 664 V CA 0.046 62.023 62.300 -0.539 0.000 1.116 664 V CB -1.068 30.524 31.823 -0.385 0.000 0.954 664 V HN 0.622 nan 8.190 nan 0.000 0.473 665 H N 5.213 124.046 119.070 -0.396 0.000 2.581 665 H HA 0.244 4.799 4.556 -0.001 0.000 0.369 665 H C -2.040 173.175 175.328 -0.189 0.000 1.351 665 H CA -1.604 54.298 56.048 -0.243 0.000 1.434 665 H CB 0.489 30.246 29.762 -0.008 0.000 1.558 665 H HN 0.406 nan 8.280 nan 0.000 0.608 666 P HA -0.011 nan 4.420 nan 0.000 0.267 666 P C 0.171 177.462 177.300 -0.014 0.000 1.205 666 P CA 0.154 63.239 63.100 -0.024 0.000 0.765 666 P CB 0.384 32.086 31.700 0.003 0.000 0.828 667 I N 2.789 123.335 120.570 -0.039 0.000 2.823 667 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 667 I C 0.649 176.756 176.117 -0.016 0.000 1.091 667 I CA -0.601 60.679 61.300 -0.033 0.000 1.365 667 I CB -0.062 37.907 38.000 -0.051 0.000 1.427 667 I HN 0.155 nan 8.210 nan 0.000 0.583 668 L N 3.898 125.113 121.223 -0.013 0.000 2.361 668 L HA 0.124 4.464 4.340 -0.001 0.000 0.278 668 L C 0.536 177.403 176.870 -0.004 0.000 1.113 668 L CA 0.443 55.280 54.840 -0.006 0.000 0.849 668 L CB -0.040 42.016 42.059 -0.005 0.000 1.155 668 L HN 0.517 nan 8.230 nan 0.000 0.452 669 Q N 1.492 121.293 119.800 0.001 0.000 2.306 669 Q HA 0.483 4.823 4.340 -0.001 0.000 0.241 669 Q C -0.138 175.867 176.000 0.008 0.000 0.948 669 Q CA -0.358 55.450 55.803 0.008 0.000 0.886 669 Q CB 1.575 30.320 28.738 0.012 0.000 1.227 669 Q HN 0.660 nan 8.270 nan 0.000 0.457 670 S N 0.000 115.708 115.700 0.013 0.000 2.498 670 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 670 S CA 0.000 58.206 58.200 0.010 0.000 1.107 670 S CB 0.000 63.206 63.200 0.010 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517