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 2i9t_1_B DATA FIRST_RESID 339 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHCED GVCTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 339 G C 0.000 174.989 174.900 0.149 0.000 0.946 339 G CA 0.000 45.156 45.100 0.094 0.000 0.502 340 P HA 0.407 nan 4.420 nan 0.000 0.267 340 P C -1.019 176.359 177.300 0.131 0.000 1.205 340 P CA 0.242 63.368 63.100 0.043 0.000 0.765 340 P CB 0.125 31.827 31.700 0.002 0.000 0.828 341 Y N 1.249 121.540 120.300 -0.014 0.000 2.558 341 Y HA 0.513 5.066 4.550 0.005 0.000 0.333 341 Y C -1.928 173.956 175.900 -0.026 0.000 1.125 341 Y CA -1.687 56.398 58.100 -0.024 0.000 1.039 341 Y CB 0.762 39.209 38.460 -0.021 0.000 1.331 341 Y HN 0.179 nan 8.280 nan 0.000 0.456 342 L N 4.098 125.392 121.223 0.118 0.000 2.350 342 L HA 0.527 4.870 4.340 0.005 0.000 0.275 342 L C -0.829 176.106 176.870 0.110 0.000 1.099 342 L CA 0.040 54.894 54.840 0.023 0.000 0.808 342 L CB 1.446 43.514 42.059 0.016 0.000 1.149 342 L HN 1.051 nan 8.230 nan 0.000 0.442 343 Q N 4.003 123.802 119.800 -0.001 0.000 2.347 343 Q HA 0.444 4.787 4.340 0.005 0.000 0.271 343 Q C -1.329 174.632 176.000 -0.065 0.000 1.064 343 Q CA -0.648 55.179 55.803 0.041 0.000 0.800 343 Q CB 2.243 31.024 28.738 0.072 0.000 1.304 343 Q HN 0.696 nan 8.270 nan 0.000 0.438 344 I N 5.153 125.694 120.570 -0.048 0.000 2.322 344 I HA -0.016 4.157 4.170 0.005 0.000 0.292 344 I C 0.540 176.619 176.117 -0.062 0.000 1.060 344 I CA -0.207 61.032 61.300 -0.102 0.000 1.309 344 I CB 0.843 38.824 38.000 -0.031 0.000 1.415 344 I HN 0.734 nan 8.210 nan 0.000 0.492 345 L N 6.089 127.260 121.223 -0.086 0.000 2.034 345 L HA 0.017 4.360 4.340 0.005 0.000 0.203 345 L C 1.367 178.203 176.870 -0.057 0.000 1.074 345 L CA 1.593 56.395 54.840 -0.065 0.000 0.748 345 L CB -0.390 41.623 42.059 -0.076 0.000 0.905 345 L HN 0.691 nan 8.230 nan 0.000 0.439 346 E N -0.099 120.064 120.200 -0.061 0.000 2.191 346 E HA 0.448 4.801 4.350 0.005 0.000 0.263 346 E C -0.528 176.068 176.600 -0.007 0.000 0.881 346 E CA -0.754 55.617 56.400 -0.050 0.000 0.757 346 E CB 0.686 30.327 29.700 -0.099 0.000 1.147 346 E HN 0.167 nan 8.360 nan 0.000 0.414 347 Q N 1.284 121.090 119.800 0.010 0.000 2.443 347 Q HA 0.313 4.656 4.340 0.005 0.000 0.232 347 Q C -2.019 174.009 176.000 0.048 0.000 1.026 347 Q CA -1.673 54.157 55.803 0.045 0.000 0.924 347 Q CB 0.629 29.390 28.738 0.039 0.000 1.256 347 Q HN 0.409 nan 8.270 nan 0.000 0.519 348 P HA 0.003 nan 4.420 nan 0.000 0.272 348 P C 0.369 177.690 177.300 0.036 0.000 1.240 348 P CA -0.141 62.983 63.100 0.041 0.000 0.791 348 P CB 0.642 32.357 31.700 0.024 0.000 0.978 349 K N 1.549 121.967 120.400 0.029 0.000 1.971 349 K HA -0.219 4.104 4.320 0.005 0.000 0.221 349 K C 1.280 177.932 176.600 0.087 0.000 1.050 349 K CA 2.556 58.875 56.287 0.053 0.000 0.967 349 K CB -0.496 32.041 32.500 0.062 0.000 0.733 349 K HN 0.579 nan 8.250 nan 0.000 0.445 350 Q N -3.789 116.086 119.800 0.125 0.000 7.932 350 Q HA -0.095 4.248 4.340 0.005 0.000 0.368 350 Q C -0.856 175.315 176.000 0.285 0.000 0.961 350 Q CA 0.496 56.406 55.803 0.177 0.000 0.539 350 Q CB -0.370 28.475 28.738 0.179 0.000 0.158 350 Q HN 0.254 nan 8.270 nan 0.000 0.898 351 R N -1.341 119.295 120.500 0.228 0.000 2.744 351 R HA 0.572 4.915 4.340 0.005 0.000 0.279 351 R C 0.039 176.446 176.300 0.178 0.000 0.977 351 R CA 0.171 56.398 56.100 0.212 0.000 0.906 351 R CB 1.958 32.343 30.300 0.140 0.000 1.197 351 R HN 0.427 nan 8.270 nan 0.000 0.463 352 G N 1.202 110.101 108.800 0.165 0.000 2.144 352 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 352 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 352 G C -0.707 174.336 174.900 0.239 0.000 0.988 352 G CA -0.118 45.075 45.100 0.156 0.000 0.659 352 G HN 0.415 nan 8.290 nan 0.000 0.522 353 F N 2.121 122.133 119.950 0.103 0.000 2.449 353 F HA 0.759 5.289 4.527 0.005 0.000 0.342 353 F C 0.262 176.154 175.800 0.153 0.000 1.127 353 F CA -2.003 56.077 58.000 0.134 0.000 0.975 353 F CB 1.140 40.238 39.000 0.163 0.000 1.146 353 F HN 0.323 nan 8.300 nan 0.000 0.444 354 R N 5.632 125.852 120.500 -0.468 0.000 2.357 354 R HA 0.466 4.809 4.340 0.005 0.000 0.296 354 R C -1.374 174.656 176.300 -0.450 0.000 1.052 354 R CA -0.295 55.569 56.100 -0.393 0.000 0.988 354 R CB 0.400 30.563 30.300 -0.228 0.000 1.025 354 R HN 0.363 nan 8.270 nan 0.000 0.469 355 F N 2.220 121.917 119.950 -0.421 0.000 2.406 355 F HA 0.449 4.979 4.527 0.005 0.000 0.327 355 F C 0.749 176.402 175.800 -0.246 0.000 1.153 355 F CA -0.646 57.147 58.000 -0.345 0.000 1.218 355 F CB 0.538 39.401 39.000 -0.228 0.000 1.215 355 F HN 0.418 nan 8.300 nan 0.000 0.570 356 R N 1.241 121.745 120.500 0.007 0.000 2.575 356 R HA 0.280 4.623 4.340 0.005 0.000 0.293 356 R C -1.297 175.039 176.300 0.061 0.000 0.983 356 R CA -0.896 55.223 56.100 0.031 0.000 0.887 356 R CB 1.630 31.939 30.300 0.015 0.000 1.184 356 R HN 0.446 nan 8.270 nan 0.000 0.445 357 Y N 0.590 120.885 120.300 -0.007 0.000 2.357 357 Y HA -0.084 4.468 4.550 0.005 0.000 0.340 357 Y C 2.026 177.948 175.900 0.036 0.000 1.260 357 Y CA 0.182 58.300 58.100 0.030 0.000 1.425 357 Y CB 0.530 38.986 38.460 -0.007 0.000 1.326 357 Y HN 0.431 nan 8.280 nan 0.000 0.580 358 V N 2.433 122.471 119.914 0.205 0.000 2.282 358 V HA -0.350 3.773 4.120 0.005 0.000 0.249 358 V C 2.047 178.217 176.094 0.127 0.000 1.057 358 V CA 2.547 64.929 62.300 0.136 0.000 1.032 358 V CB -0.985 30.907 31.823 0.114 0.000 0.645 358 V HN 1.134 nan 8.190 nan 0.000 0.447 359 C N 0.345 119.724 119.300 0.132 0.000 2.409 359 C HA -0.091 4.372 4.460 0.005 0.000 0.284 359 C C 2.306 177.342 174.990 0.077 0.000 1.354 359 C CA 1.190 60.256 59.018 0.080 0.000 1.787 359 C CB -1.880 25.882 27.740 0.038 0.000 1.900 359 C HN 0.734 nan 8.230 nan 0.000 0.520 360 E N 1.130 121.392 120.200 0.102 0.000 2.435 360 E HA 0.344 4.697 4.350 0.005 0.000 0.195 360 E C 1.489 178.211 176.600 0.204 0.000 1.029 360 E CA 0.406 56.871 56.400 0.108 0.000 0.865 360 E CB -0.238 29.477 29.700 0.025 0.000 0.833 360 E HN 0.896 nan 8.360 nan 0.000 0.510 361 G N 2.484 111.378 108.800 0.157 0.000 2.796 361 G HA2 -0.228 3.735 3.960 0.005 0.000 0.226 361 G HA3 -0.228 3.735 3.960 0.005 0.000 0.226 361 G C -2.468 172.542 174.900 0.183 0.000 1.381 361 G CA -0.333 44.850 45.100 0.138 0.000 0.867 361 G HN 0.079 nan 8.290 nan 0.000 0.552 362 P HA 0.461 nan 4.420 nan 0.000 0.344 362 P C 0.581 177.878 177.300 -0.005 0.000 1.282 362 P CA 1.467 64.624 63.100 0.095 0.000 0.769 362 P CB 0.434 32.165 31.700 0.053 0.000 1.561 363 S N -3.155 112.538 115.700 -0.012 0.000 3.587 363 S HA -0.195 4.278 4.470 0.005 0.000 0.337 363 S C 0.717 175.216 174.600 -0.169 0.000 1.119 363 S CA 0.896 59.048 58.200 -0.081 0.000 0.976 363 S CB -3.206 59.924 63.200 -0.117 0.000 0.922 363 S HN 0.643 nan 8.310 nan 0.000 0.503 364 H N 0.888 120.003 119.070 0.074 0.000 2.740 364 H HA 0.487 5.046 4.556 0.005 0.000 0.265 364 H C 1.414 176.816 175.328 0.123 0.000 0.978 364 H CA 1.024 57.119 56.048 0.078 0.000 1.198 364 H CB 1.225 31.021 29.762 0.057 0.000 1.467 364 H HN 1.128 nan 8.280 nan 0.000 0.511 365 G N -0.555 108.400 108.800 0.259 0.000 2.312 365 G HA2 0.284 4.247 3.960 0.005 0.000 0.347 365 G HA3 0.284 4.247 3.960 0.005 0.000 0.347 365 G C -0.773 174.350 174.900 0.371 0.000 1.564 365 G CA -0.430 44.854 45.100 0.306 0.000 0.981 365 G HN 0.371 nan 8.290 nan 0.000 0.678 366 G N -1.601 107.320 108.800 0.202 0.000 2.453 366 G HA2 0.952 4.915 3.960 0.005 0.000 0.323 366 G HA3 0.952 4.915 3.960 0.005 0.000 0.323 366 G C 0.340 175.009 174.900 -0.386 0.000 1.198 366 G CA 0.213 45.319 45.100 0.010 0.000 0.959 366 G HN 2.155 nan 8.290 nan 0.000 0.482 367 L N 2.069 122.864 121.223 -0.715 0.000 2.534 367 L HA 0.555 4.898 4.340 0.005 0.000 0.271 367 L C -1.502 175.164 176.870 -0.340 0.000 1.178 367 L CA -1.189 53.083 54.840 -0.946 0.000 0.907 367 L CB -0.326 41.346 42.059 -0.645 0.000 1.164 367 L HN 0.576 nan 8.230 nan 0.000 0.482 368 P HA 0.449 nan 4.420 nan 0.000 0.284 368 P C 0.320 177.615 177.300 -0.008 0.000 1.258 368 P CA 0.045 63.119 63.100 -0.043 0.000 0.824 368 P CB 1.445 33.138 31.700 -0.012 0.000 1.038 369 G N 0.559 109.371 108.800 0.020 0.000 2.606 369 G HA2 0.286 4.249 3.960 0.005 0.000 0.252 369 G HA3 0.286 4.249 3.960 0.005 0.000 0.252 369 G C 1.203 176.096 174.900 -0.012 0.000 1.206 369 G CA -0.031 45.063 45.100 -0.011 0.000 0.861 369 G HN 0.513 nan 8.290 nan 0.000 0.561 370 A N 0.086 122.902 122.820 -0.006 0.000 2.186 370 A HA 0.014 4.337 4.320 0.005 0.000 0.219 370 A C 2.308 179.888 177.584 -0.006 0.000 1.159 370 A CA 2.004 54.045 52.037 0.006 0.000 0.680 370 A CB -0.304 18.703 19.000 0.012 0.000 0.787 370 A HN 1.143 nan 8.150 nan 0.000 0.467 371 S N -0.110 115.571 115.700 -0.030 0.000 2.540 371 S HA 0.159 4.631 4.470 0.005 0.000 0.218 371 S C 0.795 175.378 174.600 -0.028 0.000 0.977 371 S CA 0.328 58.507 58.200 -0.035 0.000 0.918 371 S CB -0.854 62.308 63.200 -0.064 0.000 0.806 371 S HN 0.872 nan 8.310 nan 0.000 0.496 372 S N 0.878 116.568 115.700 -0.016 0.000 2.643 372 S HA 0.365 4.838 4.470 0.005 0.000 0.310 372 S C 0.129 174.735 174.600 0.009 0.000 1.253 372 S CA 0.346 58.548 58.200 0.003 0.000 1.047 372 S CB -0.180 63.035 63.200 0.024 0.000 0.767 372 S HN 0.965 nan 8.310 nan 0.000 0.498 373 E N 2.492 122.700 120.200 0.013 0.000 2.428 373 E HA 0.501 4.854 4.350 0.005 0.000 0.259 373 E C 0.541 177.155 176.600 0.023 0.000 0.930 373 E CA -0.575 55.834 56.400 0.014 0.000 0.823 373 E CB 0.254 29.957 29.700 0.006 0.000 1.403 373 E HN 0.753 nan 8.360 nan 0.000 0.415 374 K N -0.605 119.807 120.400 0.020 0.000 1.980 374 K HA -0.191 4.132 4.320 0.005 0.000 0.229 374 K C 2.316 178.931 176.600 0.026 0.000 1.026 374 K CA 2.157 58.458 56.287 0.023 0.000 1.055 374 K CB -0.607 31.904 32.500 0.019 0.000 0.741 374 K HN 0.637 nan 8.250 nan 0.000 0.448 375 N N 2.256 120.970 118.700 0.023 0.000 2.354 375 N HA -0.064 4.679 4.740 0.005 0.000 0.179 375 N C 0.632 176.158 175.510 0.028 0.000 1.021 375 N CA 0.914 53.979 53.050 0.024 0.000 0.887 375 N CB -0.254 38.245 38.487 0.020 0.000 0.974 375 N HN 0.184 nan 8.380 nan 0.000 0.437 376 K N 0.836 121.251 120.400 0.024 0.000 2.205 376 K HA 0.347 4.669 4.320 0.005 0.000 0.279 376 K C -0.783 175.836 176.600 0.032 0.000 1.027 376 K CA -0.226 56.077 56.287 0.026 0.000 0.932 376 K CB 1.338 33.846 32.500 0.013 0.000 1.032 376 K HN 0.265 nan 8.250 nan 0.000 0.466 377 K N 1.264 121.695 120.400 0.052 0.000 2.270 377 K HA 0.265 4.588 4.320 0.005 0.000 0.255 377 K C -0.391 176.255 176.600 0.076 0.000 0.936 377 K CA -0.558 55.772 56.287 0.070 0.000 0.809 377 K CB 1.941 34.501 32.500 0.099 0.000 1.131 377 K HN 0.738 nan 8.250 nan 0.000 0.427 378 S N 1.261 116.971 115.700 0.016 0.000 2.776 378 S HA 0.720 5.193 4.470 0.005 0.000 0.306 378 S C -0.948 173.625 174.600 -0.045 0.000 1.114 378 S CA -0.627 57.463 58.200 -0.183 0.000 0.973 378 S CB 0.612 63.681 63.200 -0.218 0.000 1.250 378 S HN 0.633 nan 8.310 nan 0.000 0.549 379 Y N -4.829 115.474 120.300 0.005 0.000 2.774 379 Y HA 0.658 5.211 4.550 0.005 0.000 0.346 379 Y C -3.557 172.370 175.900 0.045 0.000 1.222 379 Y CA -2.473 55.637 58.100 0.017 0.000 1.088 379 Y CB -0.406 38.069 38.460 0.024 0.000 1.354 379 Y HN 0.413 nan 8.280 nan 0.000 0.455 380 P HA 0.090 nan 4.420 nan 0.000 0.264 380 P C -1.112 176.367 177.300 0.299 0.000 1.183 380 P CA 0.361 63.609 63.100 0.246 0.000 0.763 380 P CB 0.527 32.410 31.700 0.306 0.000 0.807 381 Q N 1.941 121.804 119.800 0.105 0.000 2.289 381 Q HA 0.544 4.887 4.340 0.005 0.000 0.270 381 Q C -1.215 174.723 176.000 -0.103 0.000 1.038 381 Q CA -0.853 54.977 55.803 0.045 0.000 0.812 381 Q CB 1.968 30.689 28.738 -0.028 0.000 1.300 381 Q HN 0.322 nan 8.270 nan 0.000 0.427 382 V N 0.004 119.840 119.914 -0.129 0.000 3.158 382 V HA 0.837 4.960 4.120 0.005 0.000 0.315 382 V C -1.374 174.636 176.094 -0.139 0.000 1.148 382 V CA -0.741 61.425 62.300 -0.224 0.000 1.042 382 V CB 2.209 33.796 31.823 -0.394 0.000 1.101 382 V HN 0.812 nan 8.190 nan 0.000 0.448 383 K N 1.374 121.691 120.400 -0.138 0.000 2.561 383 K HA 0.537 4.860 4.320 0.005 0.000 0.254 383 K C -1.879 174.637 176.600 -0.140 0.000 0.942 383 K CA -0.703 55.512 56.287 -0.121 0.000 0.818 383 K CB 2.193 34.625 32.500 -0.113 0.000 1.306 383 K HN 0.857 nan 8.250 nan 0.000 0.435 384 I N 4.324 124.823 120.570 -0.118 0.000 2.312 384 I HA 0.195 4.368 4.170 0.005 0.000 0.291 384 I C -0.056 175.961 176.117 -0.167 0.000 1.031 384 I CA -0.766 60.459 61.300 -0.126 0.000 1.293 384 I CB 0.930 38.901 38.000 -0.047 0.000 1.403 384 I HN 0.545 nan 8.210 nan 0.000 0.484 385 C N 5.984 125.069 119.300 -0.358 0.000 2.466 385 C HA 0.197 4.660 4.460 0.005 0.000 0.379 385 C C 0.878 175.735 174.990 -0.221 0.000 1.251 385 C CA -0.545 58.224 59.018 -0.416 0.000 2.263 385 C CB 0.117 27.252 27.740 -1.007 0.000 2.511 385 C HN 0.919 nan 8.230 nan 0.000 0.573 386 N N 0.756 119.410 118.700 -0.077 0.000 2.725 386 N HA -0.218 4.525 4.740 0.005 0.000 0.251 386 N C -0.251 175.276 175.510 0.028 0.000 1.031 386 N CA 1.062 54.120 53.050 0.013 0.000 0.720 386 N CB -1.640 36.848 38.487 0.000 0.000 0.930 386 N HN 0.965 nan 8.380 nan 0.000 0.543 387 Y N -0.268 119.983 120.300 -0.082 0.000 2.952 387 Y HA 0.025 4.578 4.550 0.005 0.000 0.352 387 Y C 0.680 176.567 175.900 -0.022 0.000 1.275 387 Y CA -0.069 57.996 58.100 -0.058 0.000 1.455 387 Y CB 0.398 38.825 38.460 -0.054 0.000 1.319 387 Y HN 0.179 nan 8.280 nan 0.000 0.668 388 V N 1.375 121.040 119.914 -0.415 0.000 2.558 388 V HA 0.657 4.780 4.120 0.005 0.000 0.261 388 V C 0.627 176.563 176.094 -0.264 0.000 0.958 388 V CA -0.441 61.571 62.300 -0.479 0.000 0.852 388 V CB -0.019 31.711 31.823 -0.155 0.000 1.067 388 V HN 1.827 nan 8.190 nan 0.000 0.468 389 G N 5.114 113.649 108.800 -0.443 0.000 2.693 389 G HA2 -0.262 3.701 3.960 0.005 0.000 0.354 389 G HA3 -0.262 3.701 3.960 0.005 0.000 0.354 389 G C -1.749 173.311 174.900 0.267 0.000 1.207 389 G CA 0.936 46.137 45.100 0.168 0.000 0.958 389 G HN 0.886 nan 8.290 nan 0.000 0.560 390 P HA 0.656 nan 4.420 nan 0.000 0.303 390 P C -0.813 176.670 177.300 0.304 0.000 1.350 390 P CA 0.418 63.663 63.100 0.242 0.000 0.880 390 P CB 1.876 33.742 31.700 0.276 0.000 1.018 391 A N 3.197 126.048 122.820 0.053 0.000 2.469 391 A HA 0.683 5.006 4.320 0.005 0.000 0.299 391 A C -0.737 176.509 177.584 -0.563 0.000 1.098 391 A CA -0.721 51.199 52.037 -0.195 0.000 0.737 391 A CB 1.637 20.610 19.000 -0.046 0.000 1.312 391 A HN 0.410 nan 8.150 nan 0.000 0.414 392 K N 1.366 121.265 120.400 -0.835 0.000 2.213 392 K HA 0.595 4.918 4.320 0.005 0.000 0.270 392 K C -1.638 174.882 176.600 -0.135 0.000 1.002 392 K CA -0.189 55.751 56.287 -0.580 0.000 0.868 392 K CB 1.281 33.342 32.500 -0.731 0.000 1.093 392 K HN 0.448 nan 8.250 nan 0.000 0.454 393 V N 6.525 126.407 119.914 -0.053 0.000 2.487 393 V HA 0.469 4.592 4.120 0.005 0.000 0.298 393 V C 0.090 176.251 176.094 0.111 0.000 1.028 393 V CA -0.935 61.402 62.300 0.063 0.000 0.860 393 V CB 1.420 33.314 31.823 0.118 0.000 0.991 393 V HN 0.723 nan 8.190 nan 0.000 0.427 394 I N 3.086 123.702 120.570 0.076 0.000 2.797 394 I HA 0.943 5.116 4.170 0.005 0.000 0.307 394 I C -0.968 175.137 176.117 -0.020 0.000 1.033 394 I CA -1.048 60.266 61.300 0.023 0.000 1.071 394 I CB 2.331 40.258 38.000 -0.122 0.000 1.255 394 I HN 0.411 nan 8.210 nan 0.000 0.445 395 V N 5.177 125.028 119.914 -0.104 0.000 2.686 395 V HA 0.535 4.658 4.120 0.005 0.000 0.306 395 V C -0.911 175.029 176.094 -0.257 0.000 1.065 395 V CA -0.009 62.099 62.300 -0.322 0.000 0.894 395 V CB 1.896 33.350 31.823 -0.615 0.000 1.004 395 V HN 1.048 nan 8.190 nan 0.000 0.424 396 Q N 5.789 125.427 119.800 -0.270 0.000 2.496 396 Q HA 0.663 5.005 4.340 0.005 0.000 0.286 396 Q C -1.525 174.350 176.000 -0.207 0.000 1.103 396 Q CA -1.063 54.638 55.803 -0.170 0.000 0.813 396 Q CB 2.939 31.630 28.738 -0.077 0.000 1.444 396 Q HN 0.703 nan 8.270 nan 0.000 0.443 397 L N 1.760 122.900 121.223 -0.138 0.000 2.307 397 L HA 0.612 4.955 4.340 0.005 0.000 0.282 397 L C -0.150 176.687 176.870 -0.054 0.000 1.051 397 L CA -0.926 53.833 54.840 -0.135 0.000 0.804 397 L CB 1.606 43.583 42.059 -0.137 0.000 1.197 397 L HN 0.625 nan 8.230 nan 0.000 0.431 398 V N -0.585 119.299 119.914 -0.050 0.000 3.102 398 V HA 0.648 4.771 4.120 0.005 0.000 0.312 398 V C 0.102 176.233 176.094 0.062 0.000 1.135 398 V CA -0.700 61.603 62.300 0.006 0.000 1.022 398 V CB 1.702 33.496 31.823 -0.047 0.000 1.056 398 V HN 0.815 nan 8.190 nan 0.000 0.436 399 T N -0.641 113.958 114.554 0.075 0.000 2.701 399 T HA 0.192 4.545 4.350 0.005 0.000 0.303 399 T C 0.556 175.281 174.700 0.042 0.000 1.030 399 T CA 0.738 62.894 62.100 0.093 0.000 1.010 399 T CB 0.365 69.257 68.868 0.040 0.000 1.007 399 T HN 1.007 nan 8.240 nan 0.000 0.532 400 N N -0.778 117.948 118.700 0.044 0.000 2.204 400 N HA 0.230 4.973 4.740 0.005 0.000 0.219 400 N C 0.748 176.271 175.510 0.021 0.000 1.151 400 N CA -0.514 52.546 53.050 0.018 0.000 0.867 400 N CB 0.002 38.498 38.487 0.016 0.000 1.043 400 N HN 0.812 nan 8.380 nan 0.000 0.516 401 G N 0.679 109.492 108.800 0.023 0.000 2.588 401 G HA2 0.025 3.988 3.960 0.005 0.000 0.281 401 G HA3 0.025 3.988 3.960 0.005 0.000 0.281 401 G C 0.808 175.709 174.900 0.001 0.000 1.236 401 G CA -0.252 44.861 45.100 0.021 0.000 0.969 401 G HN 0.066 nan 8.290 nan 0.000 0.504 402 K N -0.105 120.295 120.400 -0.000 0.000 2.044 402 K HA -0.086 4.237 4.320 0.005 0.000 0.210 402 K C 0.844 177.416 176.600 -0.047 0.000 1.049 402 K CA 1.044 57.320 56.287 -0.018 0.000 0.927 402 K CB -0.139 32.354 32.500 -0.011 0.000 0.713 402 K HN 0.405 nan 8.250 nan 0.000 0.443 403 N N 1.601 120.269 118.700 -0.053 0.000 2.469 403 N HA 0.096 4.839 4.740 0.005 0.000 0.239 403 N C -0.661 174.683 175.510 -0.277 0.000 1.053 403 N CA -0.076 52.873 53.050 -0.168 0.000 0.937 403 N CB 0.440 38.848 38.487 -0.132 0.000 1.163 403 N HN 0.163 nan 8.380 nan 0.000 0.509 404 I N 2.645 123.069 120.570 -0.243 0.000 2.742 404 I HA -0.111 4.062 4.170 0.005 0.000 0.287 404 I C 0.637 176.549 176.117 -0.340 0.000 1.186 404 I CA 0.819 62.002 61.300 -0.196 0.000 1.417 404 I CB -0.022 37.900 38.000 -0.130 0.000 1.377 404 I HN 0.386 nan 8.210 nan 0.000 0.556 405 H N 4.573 123.608 119.070 -0.058 0.000 2.869 405 H HA 0.553 5.112 4.556 0.005 0.000 0.342 405 H C -0.598 174.691 175.328 -0.066 0.000 1.250 405 H CA -0.954 55.052 56.048 -0.069 0.000 1.217 405 H CB 1.413 31.118 29.762 -0.094 0.000 1.917 405 H HN 0.376 nan 8.280 nan 0.000 0.586 406 L N 1.774 123.052 121.223 0.092 0.000 2.380 406 L HA 0.098 4.441 4.340 0.005 0.000 0.273 406 L C 0.382 177.243 176.870 -0.016 0.000 1.138 406 L CA -0.011 54.842 54.840 0.022 0.000 0.832 406 L CB 0.331 42.391 42.059 0.002 0.000 1.124 406 L HN 0.514 nan 8.230 nan 0.000 0.454 407 H N 1.815 120.835 119.070 -0.084 0.000 2.488 407 H HA 0.250 4.809 4.556 0.005 0.000 0.347 407 H C 0.277 175.514 175.328 -0.151 0.000 1.174 407 H CA 0.132 56.098 56.048 -0.136 0.000 1.307 407 H CB 2.105 31.774 29.762 -0.154 0.000 1.517 407 H HN 0.718 nan 8.280 nan 0.000 0.554 408 A N 3.909 126.677 122.820 -0.087 0.000 2.021 408 A HA -0.019 4.304 4.320 0.005 0.000 0.216 408 A C 0.721 178.365 177.584 0.100 0.000 1.163 408 A CA 0.282 52.295 52.037 -0.040 0.000 0.676 408 A CB -0.282 18.614 19.000 -0.174 0.000 0.818 408 A HN 0.674 nan 8.150 nan 0.000 0.453 409 H N -0.023 119.184 119.070 0.228 0.000 2.654 409 H HA 0.501 5.060 4.556 0.005 0.000 0.376 409 H C -0.219 175.054 175.328 -0.092 0.000 1.503 409 H CA 0.002 56.002 56.048 -0.080 0.000 1.464 409 H CB 0.349 29.902 29.762 -0.347 0.000 1.565 409 H HN 0.222 nan 8.280 nan 0.000 0.614 410 S N -0.025 115.681 115.700 0.010 0.000 2.546 410 S HA 0.347 4.820 4.470 0.005 0.000 0.274 410 S C -0.283 174.280 174.600 -0.061 0.000 1.121 410 S CA -0.825 57.361 58.200 -0.023 0.000 0.887 410 S CB 1.706 64.909 63.200 0.005 0.000 1.094 410 S HN 0.298 nan 8.310 nan 0.000 0.474 411 L N 3.082 124.272 121.223 -0.056 0.000 2.360 411 L HA 0.539 4.882 4.340 0.005 0.000 0.276 411 L C -0.069 176.798 176.870 -0.005 0.000 1.121 411 L CA -0.383 54.428 54.840 -0.049 0.000 0.845 411 L CB 0.641 42.665 42.059 -0.059 0.000 1.143 411 L HN 0.523 nan 8.230 nan 0.000 0.452 412 V N 0.313 120.233 119.914 0.010 0.000 3.102 412 V HA 1.099 5.222 4.120 0.005 0.000 0.312 412 V C 0.025 176.145 176.094 0.043 0.000 1.135 412 V CA -0.034 62.283 62.300 0.030 0.000 1.022 412 V CB 1.488 33.329 31.823 0.030 0.000 1.056 412 V HN 0.972 nan 8.190 nan 0.000 0.436 413 G N 1.073 109.895 108.800 0.036 0.000 2.343 413 G HA2 0.255 4.218 3.960 0.005 0.000 0.465 413 G HA3 0.255 4.218 3.960 0.005 0.000 0.465 413 G C -1.099 173.798 174.900 -0.006 0.000 1.282 413 G CA -0.409 44.705 45.100 0.023 0.000 0.996 413 G HN 1.345 nan 8.290 nan 0.000 0.521 414 K N 0.421 120.777 120.400 -0.074 0.000 2.382 414 K HA 0.547 4.870 4.320 0.005 0.000 0.275 414 K C 0.971 177.453 176.600 -0.197 0.000 1.009 414 K CA 0.989 57.144 56.287 -0.220 0.000 0.970 414 K CB -0.100 32.158 32.500 -0.403 0.000 0.934 414 K HN 1.061 nan 8.250 nan 0.000 0.479 415 H N -0.072 119.021 119.070 0.038 0.000 3.620 415 H HA -0.153 4.405 4.556 0.005 0.000 0.169 415 H C -0.667 174.705 175.328 0.074 0.000 0.912 415 H CA 0.537 56.620 56.048 0.058 0.000 1.226 415 H CB -2.210 27.597 29.762 0.076 0.000 0.963 415 H HN 0.544 nan 8.280 nan 0.000 0.401 416 C N 1.614 120.997 119.300 0.138 0.000 2.529 416 C HA 0.693 5.156 4.460 0.005 0.000 0.329 416 C C 0.183 175.216 174.990 0.072 0.000 1.194 416 C CA -0.414 58.666 59.018 0.103 0.000 1.779 416 C CB 1.962 29.748 27.740 0.077 0.000 2.322 416 C HN 0.545 nan 8.230 nan 0.000 0.500 417 E N -0.212 120.029 120.200 0.067 0.000 2.397 417 E HA 0.381 4.734 4.350 0.005 0.000 0.293 417 E C -0.950 175.679 176.600 0.048 0.000 0.930 417 E CA -0.529 55.902 56.400 0.053 0.000 0.793 417 E CB 0.493 30.227 29.700 0.056 0.000 1.259 417 E HN 0.585 nan 8.360 nan 0.000 0.406 418 D N 2.298 122.720 120.400 0.037 0.000 2.811 418 D HA -0.258 4.385 4.640 0.005 0.000 0.231 418 D C 0.989 177.308 176.300 0.032 0.000 1.157 418 D CA 2.090 56.109 54.000 0.031 0.000 0.716 418 D CB -1.329 39.487 40.800 0.027 0.000 1.077 418 D HN 1.305 nan 8.370 nan 0.000 0.428 419 G N -1.680 107.138 108.800 0.030 0.000 2.284 419 G HA2 -0.257 3.705 3.960 0.005 0.000 0.230 419 G HA3 -0.257 3.705 3.960 0.005 0.000 0.230 419 G C 0.349 175.259 174.900 0.018 0.000 1.021 419 G CA 0.623 45.735 45.100 0.020 0.000 0.619 419 G HN 1.229 nan 8.290 nan 0.000 0.510 420 V N -0.540 119.401 119.914 0.044 0.000 2.472 420 V HA 0.772 4.894 4.120 0.005 0.000 0.290 420 V C 0.788 176.922 176.094 0.067 0.000 1.037 420 V CA -0.782 61.548 62.300 0.050 0.000 0.908 420 V CB 1.234 33.123 31.823 0.111 0.000 0.985 420 V HN 1.191 nan 8.190 nan 0.000 0.454 421 C N 5.206 124.535 119.300 0.047 0.000 2.388 421 C HA 0.809 5.272 4.460 0.005 0.000 0.362 421 C C 0.509 175.585 174.990 0.144 0.000 1.266 421 C CA 0.419 59.504 59.018 0.112 0.000 2.028 421 C CB 0.078 27.887 27.740 0.115 0.000 2.440 421 C HN 1.112 nan 8.230 nan 0.000 0.547 422 T N 5.078 119.737 114.554 0.176 0.000 2.881 422 T HA 0.715 5.068 4.350 0.005 0.000 0.290 422 T C 0.078 174.831 174.700 0.089 0.000 1.000 422 T CA 0.009 62.194 62.100 0.140 0.000 0.978 422 T CB 1.191 70.132 68.868 0.122 0.000 0.997 422 T HN 1.197 nan 8.240 nan 0.000 0.443 423 V N 1.445 121.385 119.914 0.044 0.000 3.105 423 V HA 1.034 5.157 4.120 0.005 0.000 0.311 423 V C -0.343 175.693 176.094 -0.097 0.000 1.282 423 V CA -1.112 61.121 62.300 -0.112 0.000 1.065 423 V CB 2.304 33.987 31.823 -0.233 0.000 1.136 423 V HN 0.787 nan 8.190 nan 0.000 0.469 424 T N 1.275 115.745 114.554 -0.140 0.000 3.933 424 T HA 0.628 4.981 4.350 0.005 0.000 0.357 424 T C -0.696 173.939 174.700 -0.109 0.000 1.077 424 T CA 0.326 62.346 62.100 -0.134 0.000 1.082 424 T CB 0.984 69.790 68.868 -0.104 0.000 1.158 424 T HN 1.790 nan 8.240 nan 0.000 0.472 425 A N 1.764 124.525 122.820 -0.098 0.000 2.444 425 A HA 0.691 5.014 4.320 0.005 0.000 0.332 425 A C 1.194 178.776 177.584 -0.003 0.000 1.430 425 A CA -0.214 51.784 52.037 -0.065 0.000 0.975 425 A CB 0.020 18.976 19.000 -0.074 0.000 1.147 425 A HN 1.015 nan 8.150 nan 0.000 0.524 426 G N 2.613 111.426 108.800 0.020 0.000 2.939 426 G HA2 0.334 4.296 3.960 0.005 0.000 0.216 426 G HA3 0.334 4.296 3.960 0.005 0.000 0.216 426 G C -1.394 173.548 174.900 0.070 0.000 1.125 426 G CA -0.113 45.034 45.100 0.079 0.000 0.766 426 G HN 0.560 nan 8.290 nan 0.000 0.541 427 P HA 0.269 nan 4.420 nan 0.000 0.333 427 P C 0.518 177.802 177.300 -0.028 0.000 1.343 427 P CA 0.075 63.176 63.100 0.000 0.000 0.761 427 P CB 0.553 32.237 31.700 -0.027 0.000 1.701 428 K N -1.140 119.209 120.400 -0.085 0.000 2.404 428 K HA 0.128 4.450 4.320 0.005 0.000 0.194 428 K C -0.177 176.283 176.600 -0.233 0.000 1.023 428 K CA 0.296 56.465 56.287 -0.197 0.000 1.094 428 K CB -0.530 31.878 32.500 -0.154 0.000 0.841 428 K HN 0.307 nan 8.250 nan 0.000 0.523 429 D N -0.277 120.037 120.400 -0.144 0.000 2.317 429 D HA 0.151 4.794 4.640 0.005 0.000 0.234 429 D C 0.205 176.435 176.300 -0.117 0.000 1.112 429 D CA -0.159 53.763 54.000 -0.129 0.000 0.840 429 D CB 0.819 41.565 40.800 -0.091 0.000 1.078 429 D HN -0.215 nan 8.370 nan 0.000 0.486 430 M N 2.909 122.432 119.600 -0.129 0.000 2.356 430 M HA 0.232 4.715 4.480 0.005 0.000 0.262 430 M C -0.743 175.501 176.300 -0.094 0.000 1.097 430 M CA -0.083 55.161 55.300 -0.092 0.000 0.991 430 M CB 0.854 33.402 32.600 -0.086 0.000 1.450 430 M HN 0.185 nan 8.290 nan 0.000 0.495 431 V N 0.905 120.759 119.914 -0.099 0.000 2.277 431 V HA 0.364 4.487 4.120 0.005 0.000 0.269 431 V C -0.378 175.649 176.094 -0.112 0.000 1.036 431 V CA -0.894 61.348 62.300 -0.097 0.000 0.821 431 V CB 1.249 33.023 31.823 -0.081 0.000 1.052 431 V HN 0.029 nan 8.190 nan 0.000 0.462 432 V N 5.103 124.928 119.914 -0.148 0.000 2.617 432 V HA 0.973 5.095 4.120 0.005 0.000 0.298 432 V C 0.435 176.365 176.094 -0.274 0.000 1.048 432 V CA 0.239 62.386 62.300 -0.255 0.000 0.964 432 V CB 1.668 33.273 31.823 -0.364 0.000 1.004 432 V HN 0.801 nan 8.190 nan 0.000 0.466 433 G N 4.641 113.241 108.800 -0.333 0.000 2.542 433 G HA2 0.679 4.642 3.960 0.005 0.000 0.311 433 G HA3 0.679 4.642 3.960 0.005 0.000 0.311 433 G C -1.529 173.117 174.900 -0.423 0.000 1.298 433 G CA -0.619 44.414 45.100 -0.112 0.000 0.973 433 G HN 0.631 nan 8.290 nan 0.000 0.487 434 F N 1.413 121.413 119.950 0.082 0.000 2.375 434 F HA 0.653 5.183 4.527 0.005 0.000 0.361 434 F C 0.690 176.470 175.800 -0.032 0.000 1.117 434 F CA -0.518 57.500 58.000 0.030 0.000 1.037 434 F CB 2.077 41.142 39.000 0.107 0.000 1.192 434 F HN 0.631 nan 8.300 nan 0.000 0.452 435 A N 1.977 124.768 122.820 -0.049 0.000 2.346 435 A HA 0.691 5.013 4.320 0.005 0.000 0.313 435 A C 0.511 178.083 177.584 -0.019 0.000 1.140 435 A CA -0.185 51.768 52.037 -0.140 0.000 0.826 435 A CB 0.427 19.166 19.000 -0.436 0.000 1.332 435 A HN 1.404 nan 8.150 nan 0.000 0.457 436 N N -0.844 117.842 118.700 -0.023 0.000 2.727 436 N HA -0.130 4.613 4.740 0.005 0.000 0.249 436 N C -0.193 175.338 175.510 0.035 0.000 1.048 436 N CA 1.383 54.436 53.050 0.005 0.000 0.714 436 N CB -2.218 36.264 38.487 -0.009 0.000 0.959 436 N HN 0.744 nan 8.380 nan 0.000 0.544 437 L N -0.449 120.790 121.223 0.026 0.000 2.357 437 L HA 0.753 5.096 4.340 0.005 0.000 0.273 437 L C 1.150 178.050 176.870 0.049 0.000 1.080 437 L CA -0.456 54.406 54.840 0.037 0.000 0.803 437 L CB 1.826 43.897 42.059 0.020 0.000 1.174 437 L HN 0.580 nan 8.230 nan 0.000 0.443 438 G N 3.485 112.342 108.800 0.094 0.000 2.617 438 G HA2 0.592 4.555 3.960 0.005 0.000 0.306 438 G HA3 0.592 4.555 3.960 0.005 0.000 0.306 438 G C -0.998 173.954 174.900 0.086 0.000 1.360 438 G CA -0.485 44.736 45.100 0.201 0.000 0.983 438 G HN 0.444 nan 8.290 nan 0.000 0.496 439 I N 2.418 123.033 120.570 0.075 0.000 2.307 439 I HA 0.191 4.364 4.170 0.005 0.000 0.289 439 I C -0.334 175.605 176.117 -0.296 0.000 1.021 439 I CA -0.630 60.521 61.300 -0.247 0.000 1.224 439 I CB 1.546 39.157 38.000 -0.648 0.000 1.376 439 I HN 0.205 nan 8.210 nan 0.000 0.470 440 L N 7.347 128.441 121.223 -0.215 0.000 2.361 440 L HA 0.181 4.524 4.340 0.005 0.000 0.278 440 L C 0.030 176.710 176.870 -0.317 0.000 1.113 440 L CA 0.100 54.842 54.840 -0.163 0.000 0.849 440 L CB 0.197 42.222 42.059 -0.057 0.000 1.155 440 L HN 0.438 nan 8.230 nan 0.000 0.452 441 H N 3.964 122.749 119.070 -0.476 0.000 2.911 441 H HA 0.323 4.882 4.556 0.005 0.000 0.273 441 H C -0.135 174.937 175.328 -0.428 0.000 1.157 441 H CA -0.277 55.325 56.048 -0.743 0.000 1.402 441 H CB 0.809 30.004 29.762 -0.945 0.000 1.463 441 H HN 0.609 nan 8.280 nan 0.000 0.475 442 V N 4.772 124.714 119.914 0.046 0.000 3.319 442 V HA 0.144 4.267 4.120 0.005 0.000 0.303 442 V C 0.355 176.588 176.094 0.230 0.000 1.094 442 V CA 0.336 62.726 62.300 0.149 0.000 1.106 442 V CB 1.251 33.171 31.823 0.162 0.000 1.099 442 V HN 1.010 nan 8.190 nan 0.000 0.476 443 T N 1.635 116.332 114.554 0.237 0.000 2.928 443 T HA 0.400 4.753 4.350 0.005 0.000 0.284 443 T C 0.829 175.649 174.700 0.200 0.000 1.008 443 T CA -0.633 61.642 62.100 0.291 0.000 1.057 443 T CB 1.268 70.295 68.868 0.265 0.000 1.018 443 T HN 0.695 nan 8.240 nan 0.000 0.493 444 K N 0.858 121.378 120.400 0.200 0.000 2.074 444 K HA -0.126 4.197 4.320 0.005 0.000 0.209 444 K C 1.740 178.402 176.600 0.104 0.000 1.048 444 K CA 1.301 57.668 56.287 0.132 0.000 0.926 444 K CB -0.097 32.475 32.500 0.121 0.000 0.713 444 K HN 0.617 nan 8.250 nan 0.000 0.444 445 K N 1.009 121.472 120.400 0.105 0.000 2.589 445 K HA 0.042 4.365 4.320 0.005 0.000 0.204 445 K C 0.652 177.306 176.600 0.090 0.000 1.029 445 K CA 0.621 56.958 56.287 0.083 0.000 1.177 445 K CB 0.705 33.245 32.500 0.066 0.000 0.902 445 K HN -0.116 nan 8.250 nan 0.000 0.501 446 K N -0.100 120.363 120.400 0.104 0.000 2.585 446 K HA 0.204 4.527 4.320 0.005 0.000 0.210 446 K C 1.054 177.713 176.600 0.098 0.000 1.294 446 K CA 0.093 56.442 56.287 0.103 0.000 1.025 446 K CB 0.316 32.880 32.500 0.106 0.000 1.076 446 K HN -0.091 nan 8.250 nan 0.000 0.613 447 V N 0.841 120.809 119.914 0.090 0.000 2.261 447 V HA -0.219 3.904 4.120 0.005 0.000 0.246 447 V C 1.836 177.956 176.094 0.043 0.000 1.047 447 V CA 2.036 64.359 62.300 0.040 0.000 1.015 447 V CB -0.530 31.299 31.823 0.010 0.000 0.642 447 V HN 0.302 nan 8.190 nan 0.000 0.446 448 F N 1.632 121.564 119.950 -0.030 0.000 2.046 448 F HA -0.181 4.349 4.527 0.005 0.000 0.297 448 F C 2.576 178.363 175.800 -0.020 0.000 1.123 448 F CA 2.416 60.396 58.000 -0.033 0.000 1.199 448 F CB -0.951 38.034 39.000 -0.026 0.000 0.972 448 F HN 0.243 nan 8.300 nan 0.000 0.474 449 E N -0.307 120.096 120.200 0.338 0.000 2.048 449 E HA -0.286 4.067 4.350 0.005 0.000 0.202 449 E C 2.022 178.674 176.600 0.086 0.000 1.021 449 E CA 2.564 59.092 56.400 0.214 0.000 0.825 449 E CB -1.788 27.998 29.700 0.142 0.000 0.756 449 E HN 0.503 nan 8.360 nan 0.000 0.454 450 T N 0.500 115.087 114.554 0.056 0.000 2.720 450 T HA -0.110 4.243 4.350 0.005 0.000 0.268 450 T C 2.040 176.719 174.700 -0.035 0.000 1.037 450 T CA 1.425 63.536 62.100 0.017 0.000 1.144 450 T CB -0.405 68.479 68.868 0.028 0.000 0.864 450 T HN 0.296 nan 8.240 nan 0.000 0.444 451 L N 1.950 123.117 121.223 -0.093 0.000 1.989 451 L HA -0.065 4.278 4.340 0.005 0.000 0.211 451 L C 2.797 179.559 176.870 -0.180 0.000 1.071 451 L CA 2.747 57.487 54.840 -0.166 0.000 0.749 451 L CB -1.420 40.479 42.059 -0.267 0.000 0.890 451 L HN 0.422 nan 8.230 nan 0.000 0.431 452 E N -0.228 119.823 120.200 -0.249 0.000 2.033 452 E HA -0.245 4.108 4.350 0.005 0.000 0.199 452 E C 2.224 178.777 176.600 -0.077 0.000 1.011 452 E CA 2.085 58.370 56.400 -0.193 0.000 0.815 452 E CB -1.602 28.002 29.700 -0.160 0.000 0.755 452 E HN 0.744 nan 8.360 nan 0.000 0.451 453 A N 0.156 122.956 122.820 -0.034 0.000 2.139 453 A HA -0.103 4.220 4.320 0.005 0.000 0.221 453 A C 2.255 179.829 177.584 -0.017 0.000 1.159 453 A CA 2.202 54.233 52.037 -0.010 0.000 0.662 453 A CB -0.351 18.654 19.000 0.009 0.000 0.796 453 A HN 0.325 nan 8.150 nan 0.000 0.463 454 R N -0.614 119.867 120.500 -0.032 0.000 2.173 454 R HA 0.214 4.557 4.340 0.005 0.000 0.208 454 R C 1.857 178.145 176.300 -0.020 0.000 1.035 454 R CA 1.304 57.391 56.100 -0.021 0.000 1.004 454 R CB -0.481 29.803 30.300 -0.026 0.000 0.917 454 R HN 0.585 nan 8.270 nan 0.000 0.462 455 M N -0.404 119.172 119.600 -0.040 0.000 2.193 455 M HA -0.046 4.437 4.480 0.005 0.000 0.265 455 M C 1.986 178.279 176.300 -0.012 0.000 1.071 455 M CA 2.025 57.308 55.300 -0.028 0.000 1.140 455 M CB -0.491 32.077 32.600 -0.054 0.000 1.369 455 M HN 0.232 nan 8.290 nan 0.000 0.423 456 T N -1.007 113.537 114.554 -0.017 0.000 2.668 456 T HA -0.117 4.236 4.350 0.005 0.000 0.262 456 T C 1.540 176.228 174.700 -0.020 0.000 1.045 456 T CA 1.396 63.488 62.100 -0.012 0.000 1.152 456 T CB -0.707 68.156 68.868 -0.009 0.000 0.864 456 T HN 0.409 nan 8.240 nan 0.000 0.419 457 E N 1.660 121.846 120.200 -0.024 0.000 2.233 457 E HA -0.162 4.191 4.350 0.005 0.000 0.199 457 E C 2.447 179.008 176.600 -0.064 0.000 1.004 457 E CA 1.105 57.480 56.400 -0.042 0.000 0.819 457 E CB -0.389 29.296 29.700 -0.026 0.000 0.738 457 E HN 0.744 nan 8.360 nan 0.000 0.478 458 A N 0.517 123.324 122.820 -0.021 0.000 1.874 458 A HA -0.134 4.189 4.320 0.005 0.000 0.214 458 A C 2.412 179.992 177.584 -0.006 0.000 1.189 458 A CA 0.927 52.970 52.037 0.011 0.000 0.615 458 A CB -0.681 18.356 19.000 0.061 0.000 0.830 458 A HN 0.359 nan 8.150 nan 0.000 0.443 459 C N -0.837 118.464 119.300 0.001 0.000 2.413 459 C HA -0.069 4.393 4.460 0.005 0.000 0.276 459 C C 2.998 177.977 174.990 -0.017 0.000 1.248 459 C CA 1.252 60.276 59.018 0.009 0.000 1.742 459 C CB -1.614 26.133 27.740 0.012 0.000 2.017 459 C HN 0.628 nan 8.230 nan 0.000 0.481 460 I N 0.952 121.492 120.570 -0.050 0.000 2.072 460 I HA -0.146 4.027 4.170 0.005 0.000 0.235 460 I C 2.635 178.667 176.117 -0.140 0.000 1.058 460 I CA 2.106 63.361 61.300 -0.075 0.000 1.320 460 I CB -1.263 36.690 38.000 -0.079 0.000 1.047 460 I HN 0.267 nan 8.210 nan 0.000 0.397 461 R N 1.159 121.500 120.500 -0.266 0.000 2.303 461 R HA -0.013 4.330 4.340 0.005 0.000 0.225 461 R C 1.761 177.812 176.300 -0.416 0.000 1.114 461 R CA 0.580 56.358 56.100 -0.537 0.000 1.007 461 R CB -1.516 28.132 30.300 -1.086 0.000 0.861 461 R HN 1.477 nan 8.270 nan 0.000 0.471 462 G N 0.923 109.638 108.800 -0.142 0.000 2.295 462 G HA2 -0.300 3.663 3.960 0.005 0.000 0.287 462 G HA3 -0.300 3.663 3.960 0.005 0.000 0.287 462 G C -0.227 174.850 174.900 0.295 0.000 1.055 462 G CA 0.020 45.159 45.100 0.064 0.000 0.922 462 G HN 0.534 nan 8.290 nan 0.000 0.503 463 Y N 0.469 120.826 120.300 0.096 0.000 2.802 463 Y HA 0.203 4.756 4.550 0.005 0.000 0.330 463 Y C 1.206 177.178 175.900 0.120 0.000 1.193 463 Y CA -0.906 57.289 58.100 0.158 0.000 1.427 463 Y CB 0.328 38.859 38.460 0.117 0.000 1.357 463 Y HN 0.350 nan 8.280 nan 0.000 0.501 464 N N 1.696 120.558 118.700 0.271 0.000 2.738 464 N HA -0.153 4.590 4.740 0.005 0.000 0.249 464 N C -2.569 172.996 175.510 0.092 0.000 1.047 464 N CA 0.221 53.352 53.050 0.135 0.000 0.707 464 N CB -0.730 37.802 38.487 0.074 0.000 0.937 464 N HN 0.457 nan 8.380 nan 0.000 0.545 465 P HA 0.035 nan 4.420 nan 0.000 0.258 465 P C 0.705 178.027 177.300 0.036 0.000 1.319 465 P CA 0.718 63.853 63.100 0.060 0.000 0.785 465 P CB -0.110 31.621 31.700 0.051 0.000 1.252 466 G N 0.636 109.453 108.800 0.029 0.000 2.448 466 G HA2 0.308 4.271 3.960 0.005 0.000 0.309 466 G HA3 0.308 4.271 3.960 0.005 0.000 0.309 466 G C 0.524 175.410 174.900 -0.023 0.000 1.027 466 G CA -0.031 45.073 45.100 0.006 0.000 1.104 466 G HN 0.198 nan 8.290 nan 0.000 0.428 467 L N 2.082 123.284 121.223 -0.035 0.000 3.015 467 L HA -0.271 4.072 4.340 0.005 0.000 0.389 467 L C 1.970 178.779 176.870 -0.102 0.000 0.737 467 L CA 2.267 57.047 54.840 -0.099 0.000 3.213 467 L CB -1.350 40.623 42.059 -0.144 0.000 0.600 467 L HN 0.441 nan 8.230 nan 0.000 0.774 468 L N -1.603 119.591 121.223 -0.048 0.000 2.137 468 L HA -0.245 4.098 4.340 0.005 0.000 0.213 468 L C 1.949 178.882 176.870 0.104 0.000 1.085 468 L CA 2.199 57.043 54.840 0.007 0.000 0.760 468 L CB -0.541 41.530 42.059 0.021 0.000 0.893 468 L HN 0.514 nan 8.230 nan 0.000 0.434 469 V N -3.554 116.411 119.914 0.085 0.000 4.491 469 V HA 0.179 4.302 4.120 0.005 0.000 0.164 469 V C 0.112 176.254 176.094 0.080 0.000 1.146 469 V CA -0.348 62.007 62.300 0.090 0.000 1.322 469 V CB 0.509 32.369 31.823 0.062 0.000 1.741 469 V HN 0.169 nan 8.190 nan 0.000 0.542 470 H N 0.164 119.225 119.070 -0.016 0.000 2.489 470 H HA 0.479 5.038 4.556 0.005 0.000 0.343 470 H C 0.775 176.064 175.328 -0.066 0.000 1.086 470 H CA 0.217 56.240 56.048 -0.043 0.000 1.198 470 H CB 2.262 31.978 29.762 -0.076 0.000 1.490 470 H HN 0.200 nan 8.280 nan 0.000 0.504 471 S N 2.026 117.807 115.700 0.135 0.000 2.351 471 S HA -0.168 4.305 4.470 0.005 0.000 0.220 471 S C 1.136 175.780 174.600 0.074 0.000 1.035 471 S CA 1.647 59.896 58.200 0.081 0.000 1.031 471 S CB -0.023 63.195 63.200 0.030 0.000 0.928 471 S HN 0.805 nan 8.310 nan 0.000 0.433 472 D N 0.710 121.191 120.400 0.134 0.000 2.324 472 D HA 0.026 4.669 4.640 0.005 0.000 0.235 472 D C 0.914 176.916 176.300 -0.497 0.000 1.095 472 D CA 0.111 54.039 54.000 -0.120 0.000 0.871 472 D CB -0.083 40.669 40.800 -0.081 0.000 0.906 472 D HN 0.321 nan 8.370 nan 0.000 0.522 473 L N 0.687 121.677 121.223 -0.388 0.000 2.728 473 L HA 0.248 4.590 4.340 0.005 0.000 0.235 473 L C 1.954 178.615 176.870 -0.348 0.000 1.197 473 L CA -0.162 54.338 54.840 -0.567 0.000 0.992 473 L CB 0.063 41.961 42.059 -0.269 0.000 1.263 473 L HN -0.038 nan 8.230 nan 0.000 0.484 474 A N -0.598 122.070 122.820 -0.254 0.000 2.186 474 A HA -0.177 4.146 4.320 0.005 0.000 0.219 474 A C 0.787 178.431 177.584 0.099 0.000 1.159 474 A CA 0.273 52.289 52.037 -0.035 0.000 0.680 474 A CB -0.742 18.265 19.000 0.012 0.000 0.787 474 A HN 0.505 nan 8.150 nan 0.000 0.467 475 Y N -1.723 118.586 120.300 0.016 0.000 3.073 475 Y HA 0.099 4.652 4.550 0.005 0.000 0.343 475 Y C 1.388 177.305 175.900 0.028 0.000 1.274 475 Y CA 0.157 58.264 58.100 0.013 0.000 1.554 475 Y CB -0.168 38.288 38.460 -0.007 0.000 1.250 475 Y HN 0.764 nan 8.280 nan 0.000 0.622 476 L N 2.381 123.722 121.223 0.195 0.000 3.460 476 L HA -0.306 4.037 4.340 0.005 0.000 0.626 476 L C 0.637 177.595 176.870 0.147 0.000 1.036 476 L CA 0.852 55.771 54.840 0.131 0.000 1.167 476 L CB -2.257 39.863 42.059 0.102 0.000 1.331 476 L HN 0.775 nan 8.230 nan 0.000 0.754 477 Q N 1.153 121.044 119.800 0.152 0.000 2.482 477 Q HA 0.551 4.894 4.340 0.005 0.000 0.209 477 Q C 1.431 177.593 176.000 0.270 0.000 0.961 477 Q CA 1.568 57.479 55.803 0.181 0.000 0.945 477 Q CB 0.208 29.035 28.738 0.148 0.000 1.012 477 Q HN 2.537 nan 8.270 nan 0.000 0.515 478 A N -1.549 121.406 122.820 0.225 0.000 2.408 478 A HA 0.155 4.478 4.320 0.005 0.000 0.216 478 A C 1.035 178.678 177.584 0.098 0.000 2.863 478 A CA 0.162 52.333 52.037 0.222 0.000 1.530 478 A CB -0.964 18.251 19.000 0.358 0.000 0.348 478 A HN 0.216 nan 8.150 nan 0.000 0.528 479 E N 0.874 121.130 120.200 0.092 0.000 2.303 479 E HA 0.466 4.819 4.350 0.005 0.000 0.211 479 E C 1.442 178.060 176.600 0.030 0.000 1.223 479 E CA 0.804 57.234 56.400 0.049 0.000 1.344 479 E CB -1.127 28.602 29.700 0.049 0.000 1.299 479 E HN 1.299 nan 8.360 nan 0.000 0.441 480 G N 0.285 109.097 108.800 0.021 0.000 2.509 480 G HA2 0.324 4.287 3.960 0.005 0.000 0.218 480 G HA3 0.324 4.287 3.960 0.005 0.000 0.218 480 G C 1.179 176.066 174.900 -0.022 0.000 1.124 480 G CA 0.624 45.724 45.100 0.001 0.000 0.776 480 G HN 1.618 nan 8.290 nan 0.000 0.547 481 G N -1.083 107.700 108.800 -0.028 0.000 3.137 481 G HA2 0.351 4.313 3.960 0.005 0.000 0.686 481 G HA3 0.351 4.313 3.960 0.005 0.000 0.686 481 G C 0.389 175.261 174.900 -0.047 0.000 0.988 481 G CA -0.239 44.842 45.100 -0.031 0.000 0.789 481 G HN 1.108 nan 8.290 nan 0.000 0.544 482 G N 1.231 110.005 108.800 -0.043 0.000 2.255 482 G HA2 0.477 4.440 3.960 0.005 0.000 0.267 482 G HA3 0.477 4.440 3.960 0.005 0.000 0.267 482 G C 0.650 175.526 174.900 -0.039 0.000 1.177 482 G CA 1.079 46.151 45.100 -0.047 0.000 1.027 482 G HN 1.518 nan 8.290 nan 0.000 0.437 483 D N -0.776 119.596 120.400 -0.046 0.000 2.837 483 D HA -0.152 4.491 4.640 0.005 0.000 0.230 483 D C 0.832 177.115 176.300 -0.028 0.000 1.152 483 D CA 0.946 54.925 54.000 -0.035 0.000 0.736 483 D CB -0.239 40.546 40.800 -0.026 0.000 1.084 483 D HN 0.546 nan 8.370 nan 0.000 0.429 484 R N 1.557 122.038 120.500 -0.031 0.000 2.242 484 R HA 0.094 4.437 4.340 0.005 0.000 0.334 484 R C 0.361 176.651 176.300 -0.018 0.000 1.071 484 R CA -0.106 55.981 56.100 -0.022 0.000 0.922 484 R CB 0.500 30.788 30.300 -0.021 0.000 1.023 484 R HN 0.043 nan 8.270 nan 0.000 0.458 485 Q N 3.034 122.827 119.800 -0.013 0.000 2.524 485 Q HA 0.117 4.460 4.340 0.005 0.000 0.246 485 Q C 0.338 176.337 176.000 -0.002 0.000 1.063 485 Q CA 0.231 56.029 55.803 -0.008 0.000 0.945 485 Q CB 0.623 29.358 28.738 -0.006 0.000 1.292 485 Q HN 0.538 nan 8.270 nan 0.000 0.518 486 L N -0.407 120.818 121.223 0.003 0.000 2.492 486 L HA 0.733 5.076 4.340 0.005 0.000 0.263 486 L C 0.959 177.837 176.870 0.013 0.000 1.062 486 L CA -0.470 54.378 54.840 0.013 0.000 0.817 486 L CB 0.711 42.778 42.059 0.014 0.000 1.441 486 L HN 0.752 nan 8.230 nan 0.000 0.493 487 T N -2.170 112.396 114.554 0.020 0.000 2.678 487 T HA 0.378 4.731 4.350 0.005 0.000 0.260 487 T C -0.057 174.654 174.700 0.019 0.000 0.932 487 T CA -0.509 61.601 62.100 0.017 0.000 1.043 487 T CB 0.487 69.365 68.868 0.018 0.000 1.413 487 T HN 0.458 nan 8.240 nan 0.000 0.568 488 D N -0.337 120.073 120.400 0.018 0.000 2.363 488 D HA 0.165 4.808 4.640 0.005 0.000 0.214 488 D C 1.460 177.771 176.300 0.019 0.000 1.093 488 D CA 0.000 54.011 54.000 0.018 0.000 0.837 488 D CB 0.406 41.216 40.800 0.017 0.000 0.948 488 D HN 0.430 nan 8.370 nan 0.000 0.507 489 R N 0.651 121.164 120.500 0.021 0.000 2.310 489 R HA 0.061 4.404 4.340 0.005 0.000 0.202 489 R C 1.105 177.401 176.300 -0.007 0.000 0.933 489 R CA 0.573 56.685 56.100 0.020 0.000 1.054 489 R CB 0.416 30.741 30.300 0.042 0.000 0.985 489 R HN 0.302 nan 8.270 nan 0.000 0.489 490 E N -0.930 119.265 120.200 -0.008 0.000 2.583 490 E HA 0.036 4.389 4.350 0.005 0.000 0.204 490 E C 1.103 177.703 176.600 -0.000 0.000 0.860 490 E CA -0.183 56.188 56.400 -0.048 0.000 1.473 490 E CB 0.030 29.701 29.700 -0.048 0.000 1.469 490 E HN -0.001 nan 8.360 nan 0.000 0.788 491 K N 1.206 121.615 120.400 0.015 0.000 2.097 491 K HA -0.129 4.194 4.320 0.005 0.000 0.206 491 K C 2.395 179.019 176.600 0.040 0.000 1.049 491 K CA 2.104 58.407 56.287 0.027 0.000 0.933 491 K CB -0.164 32.351 32.500 0.025 0.000 0.717 491 K HN 0.338 nan 8.250 nan 0.000 0.442 492 E N 0.830 121.053 120.200 0.039 0.000 2.274 492 E HA -0.054 4.298 4.350 0.005 0.000 0.194 492 E C 1.975 178.614 176.600 0.065 0.000 0.996 492 E CA 1.222 57.651 56.400 0.047 0.000 0.840 492 E CB -1.052 28.671 29.700 0.038 0.000 0.772 492 E HN 0.406 nan 8.360 nan 0.000 0.491 493 I N -0.044 120.572 120.570 0.078 0.000 2.480 493 I HA 0.221 4.394 4.170 0.005 0.000 0.251 493 I C 2.703 178.930 176.117 0.183 0.000 1.124 493 I CA 0.936 62.337 61.300 0.168 0.000 1.444 493 I CB -0.551 37.532 38.000 0.138 0.000 1.098 493 I HN 0.436 nan 8.210 nan 0.000 0.428 494 I N -0.311 120.326 120.570 0.113 0.000 2.076 494 I HA -0.307 3.866 4.170 0.005 0.000 0.237 494 I C 2.813 178.937 176.117 0.012 0.000 1.059 494 I CA 2.296 63.631 61.300 0.058 0.000 1.317 494 I CB -0.403 37.611 38.000 0.023 0.000 1.037 494 I HN 0.442 nan 8.210 nan 0.000 0.398 495 R N 1.079 121.599 120.500 0.034 0.000 2.159 495 R HA -0.305 4.038 4.340 0.005 0.000 0.249 495 R C 2.188 178.518 176.300 0.051 0.000 1.136 495 R CA 2.092 58.231 56.100 0.064 0.000 0.951 495 R CB -0.771 29.598 30.300 0.115 0.000 0.876 495 R HN 0.280 nan 8.270 nan 0.000 0.440 496 Q N -0.937 118.888 119.800 0.041 0.000 2.368 496 Q HA -0.015 4.328 4.340 0.005 0.000 0.210 496 Q C 1.417 177.395 176.000 -0.037 0.000 0.982 496 Q CA 1.692 57.506 55.803 0.018 0.000 0.884 496 Q CB -0.116 28.634 28.738 0.019 0.000 0.933 496 Q HN 0.486 nan 8.270 nan 0.000 0.460 497 A N -0.634 122.145 122.820 -0.069 0.000 1.909 497 A HA 0.342 4.665 4.320 0.005 0.000 0.210 497 A C 2.117 179.581 177.584 -0.200 0.000 1.273 497 A CA 0.712 52.666 52.037 -0.139 0.000 0.654 497 A CB -1.016 17.907 19.000 -0.127 0.000 0.945 497 A HN 0.386 nan 8.150 nan 0.000 0.471 498 A N -0.216 122.462 122.820 -0.238 0.000 2.186 498 A HA 0.204 4.527 4.320 0.005 0.000 0.219 498 A C 2.024 179.319 177.584 -0.482 0.000 1.159 498 A CA 2.042 53.820 52.037 -0.431 0.000 0.680 498 A CB -1.153 17.499 19.000 -0.579 0.000 0.787 498 A HN 1.077 nan 8.150 nan 0.000 0.467 499 V N -1.884 117.939 119.914 -0.152 0.000 2.283 499 V HA -0.137 3.986 4.120 0.005 0.000 0.239 499 V C 2.437 178.551 176.094 0.034 0.000 1.035 499 V CA 1.947 64.340 62.300 0.155 0.000 1.018 499 V CB -0.688 31.274 31.823 0.231 0.000 0.658 499 V HN 0.344 nan 8.190 nan 0.000 0.459 500 Q N -0.405 119.372 119.800 -0.038 0.000 2.170 500 Q HA -0.250 4.093 4.340 0.005 0.000 0.203 500 Q C 2.242 178.168 176.000 -0.122 0.000 0.976 500 Q CA 2.193 57.956 55.803 -0.066 0.000 0.858 500 Q CB 0.037 28.728 28.738 -0.079 0.000 0.907 500 Q HN 0.889 nan 8.270 nan 0.000 0.433 501 Q N -1.170 118.506 119.800 -0.207 0.000 2.123 501 Q HA -0.069 4.274 4.340 0.005 0.000 0.199 501 Q C 1.930 177.804 176.000 -0.210 0.000 0.966 501 Q CA 1.643 57.275 55.803 -0.285 0.000 0.845 501 Q CB 0.077 28.551 28.738 -0.440 0.000 0.907 501 Q HN 0.304 nan 8.270 nan 0.000 0.439 502 T N 0.993 115.446 114.554 -0.168 0.000 2.869 502 T HA -0.157 4.196 4.350 0.005 0.000 0.270 502 T C 1.343 176.010 174.700 -0.055 0.000 1.082 502 T CA 1.245 63.285 62.100 -0.101 0.000 1.123 502 T CB -0.046 68.844 68.868 0.035 0.000 0.856 502 T HN 0.238 nan 8.240 nan 0.000 0.499 503 K N 0.602 120.973 120.400 -0.048 0.000 2.262 503 K HA 0.074 4.396 4.320 0.005 0.000 0.200 503 K C 1.819 178.391 176.600 -0.048 0.000 1.049 503 K CA 0.683 56.952 56.287 -0.031 0.000 0.979 503 K CB 0.185 32.675 32.500 -0.017 0.000 0.773 503 K HN 0.388 nan 8.250 nan 0.000 0.474 504 E N 0.503 120.657 120.200 -0.077 0.000 2.463 504 E HA 0.081 4.434 4.350 0.005 0.000 0.193 504 E C -0.066 176.482 176.600 -0.087 0.000 1.041 504 E CA -0.263 56.096 56.400 -0.069 0.000 0.879 504 E CB 0.305 29.965 29.700 -0.068 0.000 0.997 504 E HN 0.169 nan 8.360 nan 0.000 0.478 505 M N 2.167 121.690 119.600 -0.128 0.000 2.200 505 M HA 0.017 4.500 4.480 0.005 0.000 0.355 505 M C -0.468 175.763 176.300 -0.116 0.000 1.283 505 M CA 0.032 55.217 55.300 -0.191 0.000 1.124 505 M CB 0.660 33.072 32.600 -0.314 0.000 1.625 505 M HN -0.246 nan 8.290 nan 0.000 0.463 506 D N 5.557 125.915 120.400 -0.071 0.000 2.499 506 D HA 0.160 4.803 4.640 0.005 0.000 0.225 506 D C 0.610 176.984 176.300 0.123 0.000 1.124 506 D CA -0.134 53.888 54.000 0.035 0.000 0.938 506 D CB 0.204 41.046 40.800 0.070 0.000 1.014 506 D HN 0.730 nan 8.370 nan 0.000 0.517 507 L N 1.969 123.246 121.223 0.089 0.000 2.740 507 L HA -0.072 4.271 4.340 0.005 0.000 0.242 507 L C 1.893 178.962 176.870 0.332 0.000 1.175 507 L CA 0.297 55.232 54.840 0.158 0.000 0.859 507 L CB -0.325 41.809 42.059 0.125 0.000 0.992 507 L HN 0.233 nan 8.230 nan 0.000 0.454 508 S N -1.395 114.448 115.700 0.238 0.000 2.503 508 S HA 0.133 4.606 4.470 0.005 0.000 0.215 508 S C 0.250 174.955 174.600 0.175 0.000 1.003 508 S CA -0.155 58.145 58.200 0.165 0.000 0.910 508 S CB 0.526 63.798 63.200 0.121 0.000 0.790 508 S HN 0.148 nan 8.310 nan 0.000 0.514 509 V N 1.581 121.638 119.914 0.238 0.000 3.012 509 V HA 0.794 4.917 4.120 0.005 0.000 0.307 509 V C -1.146 175.012 176.094 0.106 0.000 1.166 509 V CA -0.283 62.110 62.300 0.155 0.000 0.974 509 V CB 2.048 33.895 31.823 0.041 0.000 1.040 509 V HN 0.169 nan 8.190 nan 0.000 0.428 510 V N 3.702 123.612 119.914 -0.007 0.000 3.167 510 V HA 0.830 4.953 4.120 0.005 0.000 0.310 510 V C -1.035 174.981 176.094 -0.131 0.000 1.207 510 V CA -1.027 61.195 62.300 -0.130 0.000 1.059 510 V CB 2.485 34.091 31.823 -0.362 0.000 1.079 510 V HN 0.990 nan 8.190 nan 0.000 0.446 511 R N 0.707 121.128 120.500 -0.133 0.000 2.651 511 R HA 0.630 4.973 4.340 0.005 0.000 0.278 511 R C -1.632 174.550 176.300 -0.197 0.000 1.010 511 R CA -0.770 55.245 56.100 -0.142 0.000 0.896 511 R CB 2.372 32.610 30.300 -0.104 0.000 1.211 511 R HN 0.753 nan 8.270 nan 0.000 0.456 512 L N 3.085 124.155 121.223 -0.254 0.000 2.305 512 L HA 0.495 4.838 4.340 0.005 0.000 0.281 512 L C 0.183 176.733 176.870 -0.533 0.000 1.085 512 L CA -0.119 54.452 54.840 -0.448 0.000 0.813 512 L CB 0.972 42.691 42.059 -0.566 0.000 1.157 512 L HN 0.445 nan 8.230 nan 0.000 0.436 513 M N 3.893 123.148 119.600 -0.575 0.000 2.134 513 M HA 0.473 4.956 4.480 0.005 0.000 0.310 513 M C -1.530 174.446 176.300 -0.540 0.000 0.966 513 M CA -0.433 54.604 55.300 -0.438 0.000 0.922 513 M CB 1.143 33.608 32.600 -0.225 0.000 1.537 513 M HN 0.260 nan 8.290 nan 0.000 0.424 514 F N 2.451 122.321 119.950 -0.134 0.000 2.404 514 F HA 0.538 5.068 4.527 0.005 0.000 0.345 514 F C 0.301 176.022 175.800 -0.133 0.000 1.110 514 F CA -0.258 57.657 58.000 -0.141 0.000 1.130 514 F CB 1.755 40.687 39.000 -0.114 0.000 1.129 514 F HN 0.396 nan 8.300 nan 0.000 0.500 515 T N 2.390 116.952 114.554 0.013 0.000 2.921 515 T HA 0.733 5.086 4.350 0.005 0.000 0.297 515 T C -0.771 173.814 174.700 -0.193 0.000 1.013 515 T CA -0.712 61.297 62.100 -0.153 0.000 0.990 515 T CB 1.563 70.285 68.868 -0.245 0.000 1.023 515 T HN 0.720 nan 8.240 nan 0.000 0.447 516 A N 2.770 125.411 122.820 -0.298 0.000 2.340 516 A HA 0.935 5.258 4.320 0.005 0.000 0.331 516 A C -1.353 175.966 177.584 -0.442 0.000 1.140 516 A CA -0.601 51.299 52.037 -0.227 0.000 0.801 516 A CB 0.718 19.650 19.000 -0.113 0.000 1.234 516 A HN 0.705 nan 8.150 nan 0.000 0.469 517 F N 0.794 120.695 119.950 -0.082 0.000 2.540 517 F HA 0.614 5.144 4.527 0.005 0.000 0.317 517 F C -0.089 175.743 175.800 0.053 0.000 1.104 517 F CA -0.436 57.562 58.000 -0.004 0.000 0.913 517 F CB 2.008 41.019 39.000 0.018 0.000 1.170 517 F HN 0.395 nan 8.300 nan 0.000 0.450 518 L N 2.892 124.328 121.223 0.356 0.000 2.319 518 L HA 0.610 4.953 4.340 0.005 0.000 0.267 518 L C -2.633 174.498 176.870 0.435 0.000 1.011 518 L CA -2.486 52.572 54.840 0.362 0.000 0.818 518 L CB 1.896 44.051 42.059 0.161 0.000 1.316 518 L HN 0.273 nan 8.230 nan 0.000 0.432 519 P HA 0.092 nan 4.420 nan 0.000 0.271 519 P C -1.294 176.019 177.300 0.022 0.000 1.233 519 P CA 0.163 63.273 63.100 0.017 0.000 0.764 519 P CB 0.532 32.194 31.700 -0.063 0.000 0.825 520 D N 2.877 123.277 120.400 0.000 0.000 2.649 520 D HA 0.388 5.031 4.640 0.005 0.000 0.249 520 D C 0.264 176.555 176.300 -0.016 0.000 1.112 520 D CA -0.127 53.880 54.000 0.012 0.000 0.850 520 D CB 1.241 42.071 40.800 0.050 0.000 1.399 520 D HN 0.432 nan 8.370 nan 0.000 0.503 521 S N 2.113 117.805 115.700 -0.015 0.000 3.549 521 S HA -0.202 4.271 4.470 0.005 0.000 0.366 521 S C 0.697 175.275 174.600 -0.037 0.000 1.012 521 S CA 1.608 59.796 58.200 -0.020 0.000 1.141 521 S CB -1.968 61.225 63.200 -0.011 0.000 0.910 521 S HN 0.850 nan 8.310 nan 0.000 0.471 522 T N -2.315 112.207 114.554 -0.053 0.000 0.541 522 T HA 0.320 4.673 4.350 0.005 0.000 0.774 522 T C 2.201 176.843 174.700 -0.096 0.000 0.992 522 T CA 2.443 64.499 62.100 -0.074 0.000 4.077 522 T CB -1.091 67.745 68.868 -0.053 0.000 2.303 522 T HN 2.699 nan 8.240 nan 0.000 0.398 523 G N 0.064 108.797 108.800 -0.113 0.000 4.933 523 G HA2 -0.140 3.823 3.960 0.005 0.000 0.285 523 G HA3 -0.140 3.823 3.960 0.005 0.000 0.285 523 G C 0.432 175.207 174.900 -0.208 0.000 1.596 523 G CA 0.968 45.995 45.100 -0.121 0.000 1.081 523 G HN 1.726 nan 8.290 nan 0.000 0.710 524 S N -1.203 114.347 115.700 -0.250 0.000 3.629 524 S HA 0.763 5.236 4.470 0.005 0.000 0.319 524 S C -1.600 172.693 174.600 -0.512 0.000 1.149 524 S CA -0.372 57.556 58.200 -0.452 0.000 1.099 524 S CB 0.711 63.785 63.200 -0.210 0.000 1.433 524 S HN 0.632 nan 8.310 nan 0.000 0.736 525 F N 2.254 122.218 119.950 0.023 0.000 2.388 525 F HA 0.518 5.048 4.527 0.005 0.000 0.358 525 F C 1.162 176.989 175.800 0.044 0.000 1.122 525 F CA -0.490 57.546 58.000 0.059 0.000 1.056 525 F CB 1.460 40.505 39.000 0.074 0.000 1.155 525 F HN 0.675 nan 8.300 nan 0.000 0.461 526 T N -2.183 112.547 114.554 0.294 0.000 3.191 526 T HA 0.246 4.599 4.350 0.005 0.000 0.285 526 T C 0.692 175.605 174.700 0.354 0.000 0.887 526 T CA -0.310 61.949 62.100 0.266 0.000 0.881 526 T CB -0.120 68.829 68.868 0.136 0.000 1.217 526 T HN 0.528 nan 8.240 nan 0.000 0.591 527 R N 1.938 122.632 120.500 0.324 0.000 2.419 527 R HA 0.618 4.961 4.340 0.005 0.000 0.305 527 R C 0.091 176.502 176.300 0.185 0.000 1.242 527 R CA -0.596 55.634 56.100 0.216 0.000 1.105 527 R CB -0.900 29.485 30.300 0.142 0.000 1.116 527 R HN 0.519 nan 8.270 nan 0.000 0.523 528 R N 1.936 122.507 120.500 0.117 0.000 2.442 528 R HA 0.186 4.529 4.340 0.005 0.000 0.291 528 R C 0.253 176.443 176.300 -0.183 0.000 1.069 528 R CA -0.092 55.862 56.100 -0.243 0.000 1.022 528 R CB 0.513 30.690 30.300 -0.205 0.000 0.976 528 R HN 0.692 nan 8.270 nan 0.000 0.443 529 L N 3.363 124.429 121.223 -0.262 0.000 2.728 529 L HA 0.130 4.473 4.340 0.005 0.000 0.235 529 L C -0.086 176.727 176.870 -0.095 0.000 1.197 529 L CA 0.133 54.895 54.840 -0.129 0.000 0.992 529 L CB -0.308 41.693 42.059 -0.096 0.000 1.263 529 L HN 0.811 nan 8.230 nan 0.000 0.484 530 E N 1.935 122.065 120.200 -0.118 0.000 6.822 530 E HA -0.117 4.236 4.350 0.005 0.000 0.220 530 E C -2.294 174.266 176.600 -0.066 0.000 1.203 530 E CA -0.331 56.025 56.400 -0.072 0.000 1.484 530 E CB 0.051 29.732 29.700 -0.032 0.000 0.945 530 E HN 0.123 nan 8.360 nan 0.000 0.289 531 P HA 0.143 nan 4.420 nan 0.000 0.269 531 P C -0.348 176.946 177.300 -0.009 0.000 1.217 531 P CA -0.211 62.856 63.100 -0.055 0.000 0.783 531 P CB 1.075 32.730 31.700 -0.075 0.000 0.898 532 V N 2.069 122.004 119.914 0.035 0.000 2.709 532 V HA 0.383 4.505 4.120 0.005 0.000 0.308 532 V C -0.831 175.306 176.094 0.072 0.000 1.062 532 V CA -0.811 61.529 62.300 0.066 0.000 0.901 532 V CB 2.266 34.156 31.823 0.113 0.000 1.003 532 V HN 0.274 nan 8.190 nan 0.000 0.425 533 V N 6.194 126.125 119.914 0.029 0.000 2.472 533 V HA 0.628 4.751 4.120 0.005 0.000 0.290 533 V C 0.606 176.718 176.094 0.030 0.000 1.037 533 V CA 0.131 62.424 62.300 -0.012 0.000 0.908 533 V CB 1.647 33.446 31.823 -0.041 0.000 0.985 533 V HN 1.133 nan 8.190 nan 0.000 0.454 534 S N 2.516 118.221 115.700 0.009 0.000 2.686 534 S HA 0.378 4.851 4.470 0.005 0.000 0.270 534 S C -0.211 174.391 174.600 0.005 0.000 1.194 534 S CA -0.806 57.426 58.200 0.053 0.000 0.990 534 S CB 0.749 63.993 63.200 0.072 0.000 1.029 534 S HN 0.660 nan 8.310 nan 0.000 0.560 535 D N 0.989 121.400 120.400 0.019 0.000 2.362 535 D HA 0.460 5.103 4.640 0.005 0.000 0.238 535 D C 0.416 176.688 176.300 -0.046 0.000 1.212 535 D CA 0.383 54.386 54.000 0.005 0.000 0.902 535 D CB 0.239 41.058 40.800 0.031 0.000 1.180 535 D HN 0.846 nan 8.370 nan 0.000 0.445 536 A N 0.963 123.732 122.820 -0.086 0.000 2.351 536 A HA 0.468 4.791 4.320 0.005 0.000 0.257 536 A C 0.103 177.482 177.584 -0.342 0.000 1.087 536 A CA -0.277 51.614 52.037 -0.245 0.000 0.798 536 A CB 0.176 18.964 19.000 -0.354 0.000 1.033 536 A HN 0.494 nan 8.150 nan 0.000 0.488 537 I N 1.115 121.478 120.570 -0.345 0.000 2.406 537 I HA 0.314 4.487 4.170 0.005 0.000 0.290 537 I C -1.357 174.633 176.117 -0.211 0.000 0.999 537 I CA -0.365 60.841 61.300 -0.157 0.000 1.124 537 I CB 1.452 39.477 38.000 0.043 0.000 1.289 537 I HN 0.583 nan 8.210 nan 0.000 0.441 538 Y N 3.191 123.598 120.300 0.178 0.000 2.331 538 Y HA 0.234 4.787 4.550 0.005 0.000 0.338 538 Y C 0.309 176.176 175.900 -0.054 0.000 0.992 538 Y CA -0.882 57.264 58.100 0.075 0.000 1.121 538 Y CB 0.820 39.298 38.460 0.030 0.000 1.184 538 Y HN 0.450 nan 8.280 nan 0.000 0.469 539 D N 1.610 121.820 120.400 -0.317 0.000 2.382 539 D HA -0.031 4.612 4.640 0.005 0.000 0.259 539 D C 1.144 177.240 176.300 -0.340 0.000 1.224 539 D CA 0.359 53.815 54.000 -0.905 0.000 0.894 539 D CB 1.051 40.903 40.800 -1.580 0.000 1.127 539 D HN 0.647 nan 8.370 nan 0.000 0.487 540 S N 4.047 119.621 115.700 -0.210 0.000 2.442 540 S HA -0.126 4.347 4.470 0.005 0.000 0.236 540 S C 1.510 176.044 174.600 -0.110 0.000 1.007 540 S CA 0.542 58.685 58.200 -0.096 0.000 0.965 540 S CB 0.015 63.195 63.200 -0.034 0.000 0.773 540 S HN 0.379 nan 8.310 nan 0.000 0.504 541 K N 1.642 121.945 120.400 -0.162 0.000 2.487 541 K HA 0.348 4.671 4.320 0.005 0.000 0.192 541 K C 0.573 177.114 176.600 -0.098 0.000 1.027 541 K CA 0.355 56.572 56.287 -0.115 0.000 1.054 541 K CB -0.152 32.278 32.500 -0.118 0.000 0.824 541 K HN 0.540 nan 8.250 nan 0.000 0.510 542 A N 1.759 124.510 122.820 -0.115 0.000 2.366 542 A HA 0.286 4.609 4.320 0.005 0.000 0.272 542 A C -1.807 175.743 177.584 -0.056 0.000 1.135 542 A CA -1.222 50.774 52.037 -0.069 0.000 0.804 542 A CB 0.546 19.507 19.000 -0.064 0.000 1.064 542 A HN -0.087 nan 8.150 nan 0.000 0.499 543 P HA -0.185 nan 4.420 nan 0.000 0.216 543 P C 0.812 178.078 177.300 -0.056 0.000 1.150 543 P CA 1.771 64.835 63.100 -0.058 0.000 0.843 543 P CB -0.093 31.573 31.700 -0.058 0.000 0.787 544 N N -1.304 117.371 118.700 -0.042 0.000 2.421 544 N HA 0.191 4.934 4.740 0.005 0.000 0.201 544 N C 0.710 176.182 175.510 -0.064 0.000 1.198 544 N CA 0.265 53.288 53.050 -0.046 0.000 0.838 544 N CB 0.068 38.539 38.487 -0.025 0.000 1.011 544 N HN 0.007 nan 8.380 nan 0.000 0.463 545 A N 0.055 122.837 122.820 -0.064 0.000 2.653 545 A HA 0.134 4.457 4.320 0.005 0.000 0.231 545 A C 0.552 178.102 177.584 -0.057 0.000 1.146 545 A CA -0.400 51.590 52.037 -0.079 0.000 1.024 545 A CB -0.266 18.707 19.000 -0.044 0.000 1.202 545 A HN 0.361 nan 8.150 nan 0.000 0.543 546 S N 0.230 115.899 115.700 -0.052 0.000 2.587 546 S HA 0.253 4.726 4.470 0.005 0.000 0.260 546 S C 0.156 174.740 174.600 -0.026 0.000 1.353 546 S CA -0.003 58.176 58.200 -0.036 0.000 0.995 546 S CB 0.194 63.372 63.200 -0.036 0.000 0.912 546 S HN 0.457 nan 8.310 nan 0.000 0.568 547 N N 0.009 118.705 118.700 -0.006 0.000 2.475 547 N HA 0.199 4.942 4.740 0.005 0.000 0.267 547 N C -0.884 174.626 175.510 -0.000 0.000 1.169 547 N CA -0.053 52.998 53.050 0.001 0.000 0.947 547 N CB -0.214 38.283 38.487 0.017 0.000 1.061 547 N HN 0.592 nan 8.380 nan 0.000 0.466 548 L N 3.117 124.334 121.223 -0.009 0.000 2.326 548 L HA 0.406 4.749 4.340 0.005 0.000 0.278 548 L C 0.404 177.276 176.870 0.003 0.000 1.092 548 L CA -0.165 54.670 54.840 -0.009 0.000 0.810 548 L CB 0.791 42.838 42.059 -0.020 0.000 1.153 548 L HN 0.597 nan 8.230 nan 0.000 0.439 549 K N 3.538 123.945 120.400 0.012 0.000 2.578 549 K HA 0.502 4.825 4.320 0.005 0.000 0.269 549 K C -1.716 174.899 176.600 0.026 0.000 0.941 549 K CA -0.627 55.672 56.287 0.020 0.000 0.847 549 K CB 1.809 34.328 32.500 0.030 0.000 1.397 549 K HN 0.477 nan 8.250 nan 0.000 0.422 550 I N 4.661 125.245 120.570 0.025 0.000 2.371 550 I HA 0.149 4.322 4.170 0.005 0.000 0.282 550 I C 0.961 177.104 176.117 0.043 0.000 1.031 550 I CA -0.657 60.663 61.300 0.032 0.000 1.180 550 I CB 1.637 39.649 38.000 0.021 0.000 1.336 550 I HN 0.443 nan 8.210 nan 0.000 0.467 551 V N 5.170 125.116 119.914 0.052 0.000 2.379 551 V HA -0.025 4.097 4.120 0.005 0.000 0.245 551 V C 0.873 176.998 176.094 0.052 0.000 1.044 551 V CA 1.336 63.665 62.300 0.049 0.000 1.036 551 V CB -0.428 31.424 31.823 0.049 0.000 0.664 551 V HN 0.840 nan 8.190 nan 0.000 0.453 552 R N -1.019 119.520 120.500 0.066 0.000 2.692 552 R HA 0.616 4.959 4.340 0.005 0.000 0.269 552 R C -1.796 174.564 176.300 0.100 0.000 1.030 552 R CA -0.514 55.630 56.100 0.072 0.000 0.882 552 R CB 1.480 31.817 30.300 0.062 0.000 1.250 552 R HN 0.142 nan 8.270 nan 0.000 0.465 553 M N 2.424 122.087 119.600 0.104 0.000 2.386 553 M HA 0.233 4.716 4.480 0.005 0.000 0.293 553 M C -0.305 176.060 176.300 0.108 0.000 1.120 553 M CA -0.788 54.597 55.300 0.141 0.000 0.909 553 M CB 2.272 34.976 32.600 0.173 0.000 1.661 553 M HN 0.873 nan 8.290 nan 0.000 0.452 554 D N 1.110 121.575 120.400 0.109 0.000 2.224 554 D HA -0.056 4.587 4.640 0.005 0.000 0.205 554 D C 0.245 176.567 176.300 0.036 0.000 0.965 554 D CA 1.197 55.222 54.000 0.043 0.000 0.852 554 D CB 0.353 41.140 40.800 -0.021 0.000 0.947 554 D HN 0.367 nan 8.370 nan 0.000 0.494 555 R N -1.409 119.139 120.500 0.080 0.000 2.651 555 R HA 0.463 4.806 4.340 0.005 0.000 0.278 555 R C -0.265 176.105 176.300 0.116 0.000 1.010 555 R CA -0.106 56.035 56.100 0.068 0.000 0.896 555 R CB 1.966 32.306 30.300 0.066 0.000 1.211 555 R HN 0.010 nan 8.270 nan 0.000 0.456 556 T N -0.909 113.643 114.554 -0.003 0.000 3.132 556 T HA 0.617 4.970 4.350 0.005 0.000 0.274 556 T C 0.098 174.407 174.700 -0.653 0.000 1.011 556 T CA -0.081 61.968 62.100 -0.085 0.000 0.899 556 T CB 0.708 69.546 68.868 -0.049 0.000 1.089 556 T HN 0.453 nan 8.240 nan 0.000 0.543 557 A N -0.082 122.349 122.820 -0.647 0.000 2.556 557 A HA 0.982 5.305 4.320 0.005 0.000 0.294 557 A C -0.249 177.012 177.584 -0.538 0.000 1.091 557 A CA -0.541 50.976 52.037 -0.867 0.000 0.704 557 A CB 1.600 20.470 19.000 -0.216 0.000 1.300 557 A HN 0.739 nan 8.150 nan 0.000 0.406 558 G N -1.188 107.201 108.800 -0.686 0.000 2.646 558 G HA2 0.512 4.475 3.960 0.005 0.000 0.291 558 G HA3 0.512 4.475 3.960 0.005 0.000 0.291 558 G C -0.887 173.481 174.900 -0.886 0.000 1.445 558 G CA -0.004 44.827 45.100 -0.448 0.000 0.814 558 G HN 1.536 nan 8.290 nan 0.000 0.495 559 C N 1.185 120.164 119.300 -0.535 0.000 2.644 559 C HA 0.369 4.832 4.460 0.005 0.000 0.417 559 C C 2.433 177.459 174.990 0.060 0.000 1.304 559 C CA 0.154 58.978 59.018 -0.323 0.000 2.035 559 C CB -0.069 27.660 27.740 -0.019 0.000 2.673 559 C HN 1.150 nan 8.230 nan 0.000 0.602 560 V N 3.920 123.865 119.914 0.052 0.000 2.688 560 V HA -0.122 4.001 4.120 0.005 0.000 0.256 560 V C 1.944 178.035 176.094 -0.004 0.000 1.084 560 V CA 2.542 64.829 62.300 -0.023 0.000 1.103 560 V CB -1.764 30.039 31.823 -0.034 0.000 0.688 560 V HN 0.976 nan 8.190 nan 0.000 0.480 561 T N 0.522 115.098 114.554 0.036 0.000 2.803 561 T HA 0.245 4.598 4.350 0.005 0.000 0.269 561 T C 1.256 175.991 174.700 0.058 0.000 1.052 561 T CA 1.563 63.685 62.100 0.036 0.000 1.136 561 T CB -0.897 67.998 68.868 0.044 0.000 0.864 561 T HN 1.520 nan 8.240 nan 0.000 0.467 562 G N -0.126 108.738 108.800 0.106 0.000 2.725 562 G HA2 0.245 4.208 3.960 0.005 0.000 0.220 562 G HA3 0.245 4.208 3.960 0.005 0.000 0.220 562 G C 0.730 175.676 174.900 0.076 0.000 1.357 562 G CA -0.277 44.894 45.100 0.119 0.000 0.866 562 G HN 1.343 nan 8.290 nan 0.000 0.548 563 G N -1.290 107.550 108.800 0.066 0.000 2.148 563 G HA2 -0.149 3.814 3.960 0.005 0.000 0.254 563 G HA3 -0.149 3.814 3.960 0.005 0.000 0.254 563 G C 0.171 175.093 174.900 0.038 0.000 0.981 563 G CA 1.497 46.629 45.100 0.054 0.000 0.670 563 G HN 1.236 nan 8.290 nan 0.000 0.528 564 E N 0.477 120.694 120.200 0.029 0.000 2.227 564 E HA 0.396 4.749 4.350 0.005 0.000 0.282 564 E C 0.264 176.831 176.600 -0.055 0.000 1.015 564 E CA -0.551 55.855 56.400 0.010 0.000 0.823 564 E CB 1.278 30.999 29.700 0.035 0.000 1.081 564 E HN 0.473 nan 8.360 nan 0.000 0.396 565 E N 3.808 123.979 120.200 -0.049 0.000 2.384 565 E HA 0.167 4.519 4.350 0.005 0.000 0.266 565 E C -0.807 175.714 176.600 -0.133 0.000 1.012 565 E CA 0.091 56.436 56.400 -0.091 0.000 0.901 565 E CB 0.571 30.280 29.700 0.015 0.000 0.967 565 E HN 0.406 nan 8.360 nan 0.000 0.435 566 I N 3.936 124.324 120.570 -0.304 0.000 2.722 566 I HA 0.196 4.369 4.170 0.005 0.000 0.295 566 I C -1.368 174.775 176.117 0.043 0.000 1.161 566 I CA -1.007 60.168 61.300 -0.209 0.000 1.032 566 I CB 1.499 39.251 38.000 -0.413 0.000 1.244 566 I HN 0.538 nan 8.210 nan 0.000 0.421 567 Y N 5.436 125.703 120.300 -0.054 0.000 2.328 567 Y HA 0.540 5.093 4.550 0.005 0.000 0.337 567 Y C -0.295 175.676 175.900 0.119 0.000 1.008 567 Y CA -0.859 57.260 58.100 0.032 0.000 1.129 567 Y CB 1.579 40.046 38.460 0.012 0.000 1.185 567 Y HN 0.322 nan 8.280 nan 0.000 0.476 568 L N 5.265 126.642 121.223 0.258 0.000 2.349 568 L HA 0.556 4.899 4.340 0.005 0.000 0.278 568 L C -1.502 175.445 176.870 0.128 0.000 0.996 568 L CA -0.546 54.420 54.840 0.211 0.000 0.825 568 L CB 0.776 42.969 42.059 0.223 0.000 1.243 568 L HN 0.523 nan 8.230 nan 0.000 0.412 569 L N 5.686 126.984 121.223 0.126 0.000 2.264 569 L HA 0.504 4.847 4.340 0.005 0.000 0.289 569 L C -0.178 176.752 176.870 0.101 0.000 1.044 569 L CA -0.599 54.310 54.840 0.114 0.000 0.807 569 L CB 0.941 43.063 42.059 0.106 0.000 1.192 569 L HN 0.745 nan 8.230 nan 0.000 0.425 570 C N -0.406 118.965 119.300 0.119 0.000 3.108 570 C HA 0.680 5.143 4.460 0.005 0.000 0.321 570 C C -0.252 174.863 174.990 0.207 0.000 1.357 570 C CA -1.056 58.030 59.018 0.113 0.000 1.562 570 C CB 1.718 29.491 27.740 0.057 0.000 2.003 570 C HN 0.659 nan 8.230 nan 0.000 0.460 571 D N 0.602 121.101 120.400 0.165 0.000 2.354 571 D HA 0.286 4.929 4.640 0.005 0.000 0.247 571 D C -0.169 176.193 176.300 0.104 0.000 1.138 571 D CA -0.112 54.030 54.000 0.237 0.000 0.958 571 D CB 0.541 41.422 40.800 0.135 0.000 1.144 571 D HN 0.765 nan 8.370 nan 0.000 0.458 572 K N 0.520 120.919 120.400 -0.002 0.000 2.513 572 K HA 0.083 4.406 4.320 0.005 0.000 0.275 572 K C -0.645 175.834 176.600 -0.201 0.000 1.025 572 K CA 0.169 56.231 56.287 -0.375 0.000 1.125 572 K CB -0.131 32.180 32.500 -0.316 0.000 0.843 572 K HN 0.321 nan 8.250 nan 0.000 0.486 573 V N 0.660 120.436 119.914 -0.230 0.000 3.181 573 V HA 0.392 4.515 4.120 0.005 0.000 0.308 573 V C -1.385 174.630 176.094 -0.132 0.000 1.214 573 V CA -1.140 61.081 62.300 -0.132 0.000 1.053 573 V CB 1.933 33.706 31.823 -0.085 0.000 1.069 573 V HN 0.802 nan 8.190 nan 0.000 0.441 574 Q N 1.400 121.152 119.800 -0.080 0.000 2.307 574 Q HA 0.382 4.725 4.340 0.005 0.000 0.262 574 Q C 0.705 176.693 176.000 -0.020 0.000 0.961 574 Q CA -0.552 55.215 55.803 -0.061 0.000 0.882 574 Q CB 2.346 31.054 28.738 -0.051 0.000 1.264 574 Q HN 0.897 nan 8.270 nan 0.000 0.446 575 K N 1.835 122.230 120.400 -0.009 0.000 2.103 575 K HA -0.193 4.130 4.320 0.005 0.000 0.207 575 K C 0.131 176.773 176.600 0.069 0.000 1.048 575 K CA 1.572 57.891 56.287 0.053 0.000 0.930 575 K CB 0.173 32.702 32.500 0.048 0.000 0.716 575 K HN 0.487 nan 8.250 nan 0.000 0.444 576 D N 0.699 121.111 120.400 0.019 0.000 2.349 576 D HA -0.049 4.594 4.640 0.005 0.000 0.224 576 D C 0.075 176.364 176.300 -0.019 0.000 1.029 576 D CA 0.812 54.811 54.000 -0.002 0.000 0.879 576 D CB 0.248 41.040 40.800 -0.014 0.000 0.906 576 D HN 0.343 nan 8.370 nan 0.000 0.528 577 D N 0.036 120.430 120.400 -0.010 0.000 2.692 577 D HA 0.144 4.787 4.640 0.005 0.000 0.290 577 D C -0.933 175.359 176.300 -0.013 0.000 1.455 577 D CA -0.334 53.650 54.000 -0.026 0.000 0.796 577 D CB 0.388 41.168 40.800 -0.034 0.000 1.131 577 D HN -0.091 nan 8.370 nan 0.000 0.467 578 I N 1.236 121.825 120.570 0.031 0.000 2.828 578 I HA 0.488 4.661 4.170 0.005 0.000 0.302 578 I C -1.689 174.518 176.117 0.150 0.000 1.101 578 I CA -0.510 60.833 61.300 0.070 0.000 1.031 578 I CB 1.727 39.774 38.000 0.080 0.000 1.231 578 I HN 0.103 nan 8.210 nan 0.000 0.427 579 Q N 5.466 125.347 119.800 0.135 0.000 2.435 579 Q HA 0.616 4.959 4.340 0.005 0.000 0.282 579 Q C -1.914 174.205 176.000 0.197 0.000 1.020 579 Q CA -0.891 55.018 55.803 0.176 0.000 0.820 579 Q CB 2.100 30.813 28.738 -0.041 0.000 1.436 579 Q HN 0.428 nan 8.270 nan 0.000 0.395 580 I N 1.700 122.424 120.570 0.256 0.000 2.321 580 I HA 0.403 4.576 4.170 0.005 0.000 0.291 580 I C -0.310 175.967 176.117 0.267 0.000 0.998 580 I CA -0.270 61.082 61.300 0.086 0.000 1.227 580 I CB 1.491 39.344 38.000 -0.246 0.000 1.368 580 I HN 0.597 nan 8.210 nan 0.000 0.466 581 R N 6.159 126.746 120.500 0.146 0.000 2.288 581 R HA 0.531 4.874 4.340 0.005 0.000 0.326 581 R C -1.509 174.781 176.300 -0.018 0.000 0.959 581 R CA -0.432 55.687 56.100 0.032 0.000 0.834 581 R CB 0.554 30.924 30.300 0.117 0.000 1.157 581 R HN 0.278 nan 8.270 nan 0.000 0.470 582 F N 5.072 124.856 119.950 -0.276 0.000 2.385 582 F HA 0.383 4.913 4.527 0.005 0.000 0.336 582 F C -0.162 175.504 175.800 -0.223 0.000 1.100 582 F CA -0.069 57.836 58.000 -0.159 0.000 1.116 582 F CB 1.054 40.020 39.000 -0.058 0.000 1.166 582 F HN 0.459 nan 8.300 nan 0.000 0.511 583 Y N -0.624 119.758 120.300 0.138 0.000 2.592 583 Y HA 0.631 5.183 4.550 0.004 0.000 0.334 583 Y C -1.594 174.588 175.900 0.471 0.000 1.136 583 Y CA -1.497 56.664 58.100 0.102 0.000 1.042 583 Y CB 1.371 39.815 38.460 -0.026 0.000 1.325 583 Y HN 0.611 nan 8.280 nan 0.000 0.457 584 E N 1.758 122.372 120.200 0.691 0.000 2.246 584 E HA 0.359 4.712 4.350 0.005 0.000 0.266 584 E C -1.678 175.213 176.600 0.485 0.000 0.880 584 E CA -0.743 55.984 56.400 0.544 0.000 0.762 584 E CB 1.686 31.727 29.700 0.568 0.000 1.180 584 E HN 0.796 nan 8.360 nan 0.000 0.416 585 E N 2.582 123.026 120.200 0.407 0.000 2.259 585 E HA 0.300 4.653 4.350 0.005 0.000 0.281 585 E C 0.384 177.117 176.600 0.222 0.000 1.027 585 E CA -0.025 56.559 56.400 0.307 0.000 0.838 585 E CB 1.360 31.233 29.700 0.289 0.000 1.066 585 E HN 0.650 nan 8.360 nan 0.000 0.401 586 E N 2.417 122.725 120.200 0.179 0.000 4.495 586 E HA 0.090 4.443 4.350 0.005 0.000 0.377 586 E C 0.393 177.055 176.600 0.103 0.000 1.395 586 E CA 0.110 56.589 56.400 0.131 0.000 2.229 586 E CB -0.011 29.756 29.700 0.112 0.000 1.608 586 E HN 0.611 nan 8.360 nan 0.000 0.797 587 E N -0.219 120.028 120.200 0.077 0.000 2.434 587 E HA 0.043 4.396 4.350 0.005 0.000 0.207 587 E C 0.813 177.445 176.600 0.054 0.000 0.929 587 E CA 0.490 56.927 56.400 0.063 0.000 1.001 587 E CB 0.489 30.219 29.700 0.050 0.000 1.016 587 E HN 0.550 nan 8.360 nan 0.000 0.502 588 N N 0.641 119.373 118.700 0.054 0.000 2.389 588 N HA 0.088 4.831 4.740 0.005 0.000 0.237 588 N C 0.889 176.428 175.510 0.049 0.000 1.148 588 N CA 0.624 53.701 53.050 0.045 0.000 0.854 588 N CB 0.437 38.948 38.487 0.040 0.000 1.115 588 N HN 0.172 nan 8.380 nan 0.000 0.492 589 G N -0.916 107.918 108.800 0.057 0.000 2.180 589 G HA2 -0.244 3.719 3.960 0.005 0.000 0.263 589 G HA3 -0.244 3.719 3.960 0.005 0.000 0.263 589 G C 0.382 175.320 174.900 0.063 0.000 0.989 589 G CA 0.313 45.447 45.100 0.057 0.000 0.692 589 G HN 0.789 nan 8.290 nan 0.000 0.526 590 G N -1.732 107.113 108.800 0.076 0.000 2.502 590 G HA2 0.710 4.673 3.960 0.005 0.000 0.305 590 G HA3 0.710 4.673 3.960 0.005 0.000 0.305 590 G C -0.737 174.238 174.900 0.125 0.000 1.190 590 G CA -0.055 45.097 45.100 0.087 0.000 0.933 590 G HN 1.020 nan 8.290 nan 0.000 0.503 591 V N 0.196 120.190 119.914 0.134 0.000 2.733 591 V HA 0.429 4.552 4.120 0.005 0.000 0.306 591 V C -1.257 174.963 176.094 0.210 0.000 1.084 591 V CA -0.716 61.696 62.300 0.186 0.000 0.905 591 V CB 1.880 33.776 31.823 0.122 0.000 1.010 591 V HN 0.890 nan 8.190 nan 0.000 0.424 592 W N 5.412 126.779 121.300 0.111 0.000 2.512 592 W HA 0.770 5.432 4.660 0.004 0.000 0.335 592 W C -0.186 176.399 176.519 0.111 0.000 1.088 592 W CA -0.186 57.203 57.345 0.073 0.000 1.236 592 W CB 1.254 30.736 29.460 0.035 0.000 1.307 592 W HN 0.729 nan 8.180 nan 0.000 0.567 593 E N 4.021 123.428 120.200 -1.322 0.000 2.383 593 E HA 0.788 5.141 4.350 0.005 0.000 0.275 593 E C -0.877 174.754 176.600 -1.615 0.000 0.918 593 E CA -1.348 54.224 56.400 -1.381 0.000 0.764 593 E CB 1.831 31.116 29.700 -0.692 0.000 1.252 593 E HN 0.674 nan 8.360 nan 0.000 0.449 594 G N 0.996 109.003 108.800 -1.323 0.000 2.660 594 G HA2 0.645 4.608 3.960 0.005 0.000 0.294 594 G HA3 0.645 4.608 3.960 0.005 0.000 0.294 594 G C -1.788 172.697 174.900 -0.692 0.000 1.369 594 G CA -0.791 43.877 45.100 -0.720 0.000 0.912 594 G HN 0.287 nan 8.290 nan 0.000 0.479 595 F N 0.443 120.379 119.950 -0.023 0.000 2.518 595 F HA 0.568 5.098 4.527 0.005 0.000 0.323 595 F C 0.960 176.806 175.800 0.077 0.000 1.129 595 F CA -0.702 57.327 58.000 0.048 0.000 0.920 595 F CB 2.207 41.198 39.000 -0.015 0.000 1.160 595 F HN 0.711 nan 8.300 nan 0.000 0.440 596 G N 1.393 110.391 108.800 0.329 0.000 2.474 596 G HA2 0.168 4.131 3.960 0.005 0.000 0.233 596 G HA3 0.168 4.131 3.960 0.005 0.000 0.233 596 G C -0.860 174.281 174.900 0.401 0.000 1.278 596 G CA -0.148 45.183 45.100 0.385 0.000 0.861 596 G HN 0.601 nan 8.290 nan 0.000 0.567 597 D N 0.810 121.465 120.400 0.425 0.000 2.193 597 D HA 0.634 5.277 4.640 0.005 0.000 0.244 597 D C -0.255 176.288 176.300 0.405 0.000 1.064 597 D CA -0.384 53.767 54.000 0.250 0.000 0.845 597 D CB 0.667 41.571 40.800 0.173 0.000 1.148 597 D HN 0.350 nan 8.370 nan 0.000 0.464 598 F N -0.104 119.919 119.950 0.122 0.000 2.878 598 F HA 0.531 5.060 4.527 0.005 0.000 0.322 598 F C -1.623 174.210 175.800 0.056 0.000 1.154 598 F CA -1.004 57.058 58.000 0.104 0.000 0.896 598 F CB 0.410 39.499 39.000 0.149 0.000 1.313 598 F HN 0.113 nan 8.300 nan 0.000 0.451 599 S N 1.030 116.918 115.700 0.313 0.000 2.664 599 S HA 0.543 5.016 4.470 0.005 0.000 0.304 599 S C -2.327 172.455 174.600 0.303 0.000 1.099 599 S CA -1.370 56.925 58.200 0.159 0.000 1.003 599 S CB 2.191 65.448 63.200 0.096 0.000 1.092 599 S HN 0.575 nan 8.310 nan 0.000 0.525 600 P HA -0.143 nan 4.420 nan 0.000 0.216 600 P C 1.617 178.994 177.300 0.127 0.000 1.153 600 P CA 1.572 64.771 63.100 0.164 0.000 0.858 600 P CB -0.368 31.379 31.700 0.078 0.000 0.789 601 T N -4.175 110.439 114.554 0.100 0.000 2.996 601 T HA -0.138 4.215 4.350 0.005 0.000 0.271 601 T C 1.071 175.817 174.700 0.078 0.000 1.126 601 T CA 1.161 63.306 62.100 0.075 0.000 1.103 601 T CB -0.859 68.046 68.868 0.061 0.000 0.870 601 T HN 0.073 nan 8.240 nan 0.000 0.528 602 D N 1.007 121.475 120.400 0.113 0.000 2.328 602 D HA 0.171 4.814 4.640 0.005 0.000 0.221 602 D C -0.124 176.156 176.300 -0.034 0.000 1.072 602 D CA 0.100 54.133 54.000 0.055 0.000 0.850 602 D CB 0.508 41.384 40.800 0.127 0.000 0.922 602 D HN 0.350 nan 8.370 nan 0.000 0.516 603 V N 1.377 121.294 119.914 0.005 0.000 2.347 603 V HA 0.102 4.225 4.120 0.005 0.000 0.280 603 V C -0.164 175.954 176.094 0.040 0.000 1.021 603 V CA -0.852 61.430 62.300 -0.030 0.000 0.847 603 V CB 1.265 33.073 31.823 -0.026 0.000 0.990 603 V HN 0.035 nan 8.190 nan 0.000 0.444 604 H N 5.400 124.432 119.070 -0.065 0.000 2.934 604 H HA 0.392 4.951 4.556 0.005 0.000 0.273 604 H C 0.863 176.198 175.328 0.012 0.000 1.121 604 H CA -0.407 55.628 56.048 -0.022 0.000 1.451 604 H CB -0.075 29.676 29.762 -0.018 0.000 1.469 604 H HN 0.579 nan 8.280 nan 0.000 0.476 605 R N 3.587 123.934 120.500 -0.255 0.000 3.387 605 R HA -0.333 4.010 4.340 0.005 0.000 0.254 605 R C 0.428 176.591 176.300 -0.229 0.000 1.006 605 R CA 1.110 57.078 56.100 -0.220 0.000 0.677 605 R CB -1.504 28.649 30.300 -0.245 0.000 1.063 605 R HN 1.002 nan 8.270 nan 0.000 0.453 606 Q N -3.782 115.878 119.800 -0.233 0.000 2.284 606 Q HA -0.310 4.033 4.340 0.005 0.000 0.205 606 Q C 0.321 176.055 176.000 -0.443 0.000 0.682 606 Q CA 1.976 57.561 55.803 -0.364 0.000 1.401 606 Q CB -1.573 26.851 28.738 -0.523 0.000 1.643 606 Q HN 0.623 nan 8.270 nan 0.000 0.717 607 F N -0.215 119.714 119.950 -0.034 0.000 2.678 607 F HA 0.538 5.068 4.527 0.005 0.000 0.305 607 F C 0.800 176.609 175.800 0.015 0.000 1.090 607 F CA 0.131 58.125 58.000 -0.009 0.000 1.272 607 F CB 1.292 40.288 39.000 -0.006 0.000 1.060 607 F HN 0.167 nan 8.300 nan 0.000 0.576 608 A N 0.621 123.527 122.820 0.142 0.000 2.594 608 A HA 0.731 5.054 4.320 0.005 0.000 0.296 608 A C -1.427 176.144 177.584 -0.021 0.000 1.056 608 A CA -0.443 51.646 52.037 0.087 0.000 0.693 608 A CB 0.995 20.075 19.000 0.132 0.000 1.278 608 A HN 0.111 nan 8.150 nan 0.000 0.408 609 I N 1.214 121.734 120.570 -0.083 0.000 2.582 609 I HA 0.503 4.676 4.170 0.005 0.000 0.292 609 I C -0.869 175.153 176.117 -0.159 0.000 1.066 609 I CA -1.098 60.078 61.300 -0.207 0.000 1.053 609 I CB 2.316 40.093 38.000 -0.372 0.000 1.241 609 I HN 0.328 nan 8.210 nan 0.000 0.421 610 V N 6.584 126.359 119.914 -0.232 0.000 2.334 610 V HA 0.452 4.575 4.120 0.005 0.000 0.281 610 V C -0.460 175.649 176.094 0.025 0.000 1.016 610 V CA -0.435 61.736 62.300 -0.216 0.000 0.832 610 V CB 0.682 32.248 31.823 -0.427 0.000 0.999 610 V HN 0.565 nan 8.190 nan 0.000 0.439 611 F N 2.836 122.770 119.950 -0.026 0.000 2.679 611 F HA 0.834 5.364 4.527 0.005 0.000 0.341 611 F C -0.503 175.387 175.800 0.151 0.000 1.095 611 F CA -1.735 56.339 58.000 0.125 0.000 1.004 611 F CB 1.619 40.743 39.000 0.207 0.000 1.388 611 F HN 0.128 nan 8.300 nan 0.000 0.505 612 K N 1.059 121.583 120.400 0.207 0.000 2.292 612 K HA 0.413 4.736 4.320 0.005 0.000 0.257 612 K C -0.566 176.158 176.600 0.207 0.000 0.940 612 K CA -0.856 55.462 56.287 0.052 0.000 0.811 612 K CB 2.003 34.565 32.500 0.102 0.000 1.120 612 K HN 0.926 nan 8.250 nan 0.000 0.428 613 T N 0.501 115.085 114.554 0.050 0.000 2.855 613 T HA 0.208 4.561 4.350 0.005 0.000 0.314 613 T C -2.017 172.681 174.700 -0.002 0.000 1.077 613 T CA -1.067 61.038 62.100 0.009 0.000 1.095 613 T CB 0.569 69.390 68.868 -0.079 0.000 0.987 613 T HN 0.315 nan 8.240 nan 0.000 0.546 614 P HA 0.370 nan 4.420 nan 0.000 0.283 614 P C -0.803 176.565 177.300 0.114 0.000 1.271 614 P CA -0.983 62.125 63.100 0.014 0.000 0.841 614 P CB 1.013 32.697 31.700 -0.028 0.000 1.122 615 K N 0.622 121.087 120.400 0.108 0.000 2.382 615 K HA 0.104 4.427 4.320 0.005 0.000 0.275 615 K C 0.267 176.889 176.600 0.036 0.000 1.009 615 K CA -0.035 56.288 56.287 0.059 0.000 0.970 615 K CB -0.027 32.492 32.500 0.031 0.000 0.934 615 K HN 0.408 nan 8.250 nan 0.000 0.479 616 Y N 2.435 122.459 120.300 -0.461 0.000 2.281 616 Y HA -0.044 4.509 4.550 0.005 0.000 0.337 616 Y C 1.522 177.048 175.900 -0.623 0.000 1.304 616 Y CA -0.233 57.342 58.100 -0.875 0.000 1.465 616 Y CB 0.743 38.328 38.460 -1.457 0.000 1.350 616 Y HN 0.570 nan 8.280 nan 0.000 0.575 617 K N 0.436 119.635 120.400 -2.001 0.000 1.990 617 K HA -0.207 4.116 4.320 0.005 0.000 0.225 617 K C -0.291 175.803 176.600 -0.843 0.000 1.053 617 K CA 2.290 57.679 56.287 -1.496 0.000 0.982 617 K CB -0.429 30.948 32.500 -1.873 0.000 0.734 617 K HN 0.834 nan 8.250 nan 0.000 0.448 618 D N -0.059 119.811 120.400 -0.882 0.000 2.381 618 D HA 0.053 4.696 4.640 0.005 0.000 0.235 618 D C 0.350 176.504 176.300 -0.244 0.000 1.068 618 D CA -0.494 53.262 54.000 -0.406 0.000 0.832 618 D CB 1.768 42.397 40.800 -0.286 0.000 1.101 618 D HN 0.077 nan 8.370 nan 0.000 0.515 619 V N 0.157 119.976 119.914 -0.159 0.000 3.513 619 V HA 0.146 4.269 4.120 0.005 0.000 0.311 619 V C 0.005 176.078 176.094 -0.036 0.000 1.218 619 V CA 0.014 62.269 62.300 -0.074 0.000 1.266 619 V CB -1.104 30.685 31.823 -0.057 0.000 1.074 619 V HN 0.420 nan 8.190 nan 0.000 0.421 620 N N 1.054 119.729 118.700 -0.042 0.000 2.197 620 N HA 0.333 5.076 4.740 0.005 0.000 0.228 620 N C 0.508 176.015 175.510 -0.005 0.000 1.212 620 N CA -0.087 52.950 53.050 -0.021 0.000 0.883 620 N CB 0.952 39.420 38.487 -0.032 0.000 1.107 620 N HN 0.795 nan 8.380 nan 0.000 0.519 621 I N -1.784 118.793 120.570 0.012 0.000 2.938 621 I HA 0.114 4.287 4.170 0.005 0.000 0.285 621 I C 0.998 177.133 176.117 0.029 0.000 1.182 621 I CA 0.106 61.424 61.300 0.029 0.000 1.388 621 I CB 0.667 38.708 38.000 0.068 0.000 1.390 621 I HN -0.270 nan 8.210 nan 0.000 0.600 622 T N 1.525 116.094 114.554 0.024 0.000 3.038 622 T HA 0.173 4.525 4.350 0.005 0.000 0.244 622 T C 0.618 175.333 174.700 0.024 0.000 1.016 622 T CA 0.384 62.496 62.100 0.021 0.000 1.098 622 T CB 0.127 69.001 68.868 0.011 0.000 0.954 622 T HN 0.465 nan 8.240 nan 0.000 0.469 623 K N 1.697 122.110 120.400 0.022 0.000 2.185 623 K HA 0.545 4.868 4.320 0.005 0.000 0.240 623 K C -2.880 173.735 176.600 0.024 0.000 0.983 623 K CA -2.924 53.374 56.287 0.017 0.000 0.873 623 K CB 0.173 32.677 32.500 0.007 0.000 1.118 623 K HN -0.071 nan 8.250 nan 0.000 0.441 624 P HA 0.170 nan 4.420 nan 0.000 0.271 624 P C -1.206 176.079 177.300 -0.026 0.000 1.216 624 P CA -0.210 62.904 63.100 0.023 0.000 0.776 624 P CB 0.649 32.366 31.700 0.028 0.000 0.881 625 A N 2.558 125.331 122.820 -0.079 0.000 2.267 625 A HA 0.489 4.812 4.320 0.005 0.000 0.315 625 A C 0.057 177.550 177.584 -0.151 0.000 1.297 625 A CA -0.329 51.631 52.037 -0.129 0.000 0.865 625 A CB 0.262 19.128 19.000 -0.223 0.000 1.165 625 A HN 0.425 nan 8.150 nan 0.000 0.513 626 S N 0.994 116.621 115.700 -0.122 0.000 2.549 626 S HA 0.514 4.987 4.470 0.005 0.000 0.279 626 S C 0.327 174.810 174.600 -0.196 0.000 1.321 626 S CA -0.279 57.821 58.200 -0.168 0.000 1.054 626 S CB 0.888 63.975 63.200 -0.189 0.000 0.899 626 S HN 0.640 nan 8.310 nan 0.000 0.497 627 V N 1.839 121.618 119.914 -0.224 0.000 3.076 627 V HA 0.642 4.765 4.120 0.005 0.000 0.311 627 V C -1.476 174.320 176.094 -0.498 0.000 1.346 627 V CA -0.807 61.370 62.300 -0.205 0.000 1.056 627 V CB 1.554 33.505 31.823 0.214 0.000 1.093 627 V HN 0.745 nan 8.190 nan 0.000 0.468 628 F N -0.187 119.656 119.950 -0.178 0.000 2.577 628 F HA 0.821 5.350 4.527 0.004 0.000 0.318 628 F C -0.237 175.294 175.800 -0.448 0.000 1.065 628 F CA -0.783 57.003 58.000 -0.356 0.000 0.929 628 F CB 2.068 40.684 39.000 -0.639 0.000 1.237 628 F HN 0.097 nan 8.300 nan 0.000 0.468 629 V N 1.716 121.527 119.914 -0.173 0.000 2.769 629 V HA 0.743 4.866 4.120 0.005 0.000 0.312 629 V C -1.018 174.970 176.094 -0.176 0.000 1.061 629 V CA -0.772 61.233 62.300 -0.492 0.000 0.931 629 V CB 1.899 33.202 31.823 -0.867 0.000 1.010 629 V HN 0.800 nan 8.190 nan 0.000 0.433 630 Q N 2.745 122.459 119.800 -0.143 0.000 2.472 630 Q HA 0.689 5.032 4.340 0.005 0.000 0.281 630 Q C -2.135 173.843 176.000 -0.036 0.000 0.997 630 Q CA -0.936 54.851 55.803 -0.026 0.000 0.828 630 Q CB 2.125 30.921 28.738 0.097 0.000 1.443 630 Q HN 0.546 nan 8.270 nan 0.000 0.390 631 L N 1.565 122.773 121.223 -0.026 0.000 2.399 631 L HA 0.657 5.000 4.340 0.005 0.000 0.266 631 L C -0.049 176.827 176.870 0.011 0.000 1.114 631 L CA -0.419 54.413 54.840 -0.014 0.000 0.804 631 L CB 1.224 43.270 42.059 -0.022 0.000 1.146 631 L HN 0.714 nan 8.230 nan 0.000 0.451 632 R N 1.747 122.263 120.500 0.027 0.000 2.584 632 R HA 0.392 4.735 4.340 0.005 0.000 0.276 632 R C -1.167 175.131 176.300 -0.003 0.000 1.046 632 R CA -0.855 55.255 56.100 0.016 0.000 0.906 632 R CB 1.544 31.873 30.300 0.049 0.000 1.215 632 R HN 0.563 nan 8.270 nan 0.000 0.449 633 R N 3.447 123.930 120.500 -0.029 0.000 2.202 633 R HA 0.194 4.537 4.340 0.005 0.000 0.334 633 R C 0.416 176.683 176.300 -0.056 0.000 1.036 633 R CA -0.202 55.872 56.100 -0.043 0.000 0.878 633 R CB 0.858 31.123 30.300 -0.058 0.000 1.067 633 R HN 0.683 nan 8.270 nan 0.000 0.457 634 K N 1.186 121.548 120.400 -0.063 0.000 2.059 634 K HA -0.249 4.074 4.320 0.005 0.000 0.212 634 K C 1.819 178.377 176.600 -0.071 0.000 1.050 634 K CA 2.129 58.367 56.287 -0.082 0.000 0.927 634 K CB -0.162 32.283 32.500 -0.093 0.000 0.714 634 K HN 0.556 nan 8.250 nan 0.000 0.447 635 S N 0.647 116.309 115.700 -0.063 0.000 2.354 635 S HA -0.240 4.232 4.470 0.005 0.000 0.219 635 S C 2.002 176.563 174.600 -0.064 0.000 1.035 635 S CA 2.204 60.369 58.200 -0.058 0.000 1.037 635 S CB -0.544 62.625 63.200 -0.053 0.000 0.956 635 S HN 0.538 nan 8.310 nan 0.000 0.428 636 D N -0.321 120.028 120.400 -0.085 0.000 2.349 636 D HA 0.412 5.055 4.640 0.005 0.000 0.215 636 D C 1.172 177.420 176.300 -0.087 0.000 1.016 636 D CA 0.674 54.610 54.000 -0.108 0.000 0.870 636 D CB -0.406 40.286 40.800 -0.179 0.000 0.917 636 D HN 0.386 nan 8.370 nan 0.000 0.524 637 L N -0.777 120.403 121.223 -0.072 0.000 4.429 637 L HA -0.149 4.194 4.340 0.005 0.000 0.422 637 L C 0.249 177.082 176.870 -0.062 0.000 1.149 637 L CA 0.615 55.419 54.840 -0.059 0.000 0.972 637 L CB -1.891 40.137 42.059 -0.052 0.000 2.059 637 L HN 0.446 nan 8.230 nan 0.000 0.870 638 E N 0.103 120.258 120.200 -0.075 0.000 2.316 638 E HA 0.546 4.899 4.350 0.005 0.000 0.275 638 E C 0.666 177.232 176.600 -0.056 0.000 1.029 638 E CA 0.603 56.956 56.400 -0.077 0.000 0.871 638 E CB 0.688 30.322 29.700 -0.110 0.000 1.022 638 E HN 0.355 nan 8.360 nan 0.000 0.418 639 T N 0.416 114.941 114.554 -0.048 0.000 2.841 639 T HA 0.734 5.087 4.350 0.005 0.000 0.276 639 T C 0.115 174.798 174.700 -0.028 0.000 1.003 639 T CA -0.544 61.535 62.100 -0.034 0.000 0.995 639 T CB 1.119 69.965 68.868 -0.036 0.000 1.260 639 T HN 0.385 nan 8.240 nan 0.000 0.581 640 S N -0.558 115.132 115.700 -0.018 0.000 2.739 640 S HA 0.636 5.109 4.470 0.005 0.000 0.306 640 S C -0.289 174.304 174.600 -0.012 0.000 1.115 640 S CA -0.744 57.448 58.200 -0.013 0.000 0.985 640 S CB 1.081 64.276 63.200 -0.008 0.000 1.133 640 S HN 0.814 nan 8.310 nan 0.000 0.541 641 E N 2.036 122.230 120.200 -0.011 0.000 2.415 641 E HA 0.330 4.683 4.350 0.005 0.000 0.262 641 E C -2.119 174.473 176.600 -0.013 0.000 1.038 641 E CA -1.138 55.251 56.400 -0.018 0.000 0.921 641 E CB 0.361 30.056 29.700 -0.009 0.000 0.950 641 E HN 0.518 nan 8.360 nan 0.000 0.438 642 P HA 0.347 nan 4.420 nan 0.000 0.285 642 P C -1.221 176.108 177.300 0.049 0.000 1.269 642 P CA -0.710 62.380 63.100 -0.017 0.000 0.844 642 P CB 1.206 32.819 31.700 -0.146 0.000 1.094 643 K N 1.745 122.220 120.400 0.125 0.000 2.397 643 K HA 0.540 4.863 4.320 0.005 0.000 0.253 643 K C -2.628 174.125 176.600 0.255 0.000 0.932 643 K CA -2.394 53.992 56.287 0.164 0.000 0.795 643 K CB 1.101 33.651 32.500 0.084 0.000 1.159 643 K HN 0.232 nan 8.250 nan 0.000 0.424 644 P HA 0.097 nan 4.420 nan 0.000 0.268 644 P C -1.245 176.085 177.300 0.050 0.000 1.204 644 P CA -0.046 63.074 63.100 0.034 0.000 0.768 644 P CB 0.311 32.004 31.700 -0.012 0.000 0.842 645 F N 3.378 123.217 119.950 -0.185 0.000 2.547 645 F HA 0.465 4.995 4.527 0.005 0.000 0.316 645 F C -1.330 174.361 175.800 -0.183 0.000 1.121 645 F CA -0.887 57.028 58.000 -0.143 0.000 0.911 645 F CB 1.243 40.183 39.000 -0.100 0.000 1.179 645 F HN 0.052 nan 8.300 nan 0.000 0.443 646 L N 6.722 127.543 121.223 -0.669 0.000 2.272 646 L HA 0.361 4.704 4.340 0.005 0.000 0.289 646 L C -1.261 175.310 176.870 -0.499 0.000 1.032 646 L CA -0.719 53.870 54.840 -0.418 0.000 0.810 646 L CB 0.856 42.761 42.059 -0.255 0.000 1.205 646 L HN 0.613 nan 8.230 nan 0.000 0.422 647 Y N 3.810 123.945 120.300 -0.276 0.000 2.334 647 Y HA 0.408 4.960 4.550 0.005 0.000 0.328 647 Y C -0.151 175.604 175.900 -0.242 0.000 1.130 647 Y CA -0.311 57.589 58.100 -0.333 0.000 1.163 647 Y CB 1.267 39.439 38.460 -0.480 0.000 1.207 647 Y HN 0.385 nan 8.280 nan 0.000 0.471 648 Y N 1.133 121.484 120.300 0.086 0.000 2.609 648 Y HA 0.783 5.336 4.550 0.004 0.000 0.342 648 Y C -3.151 172.774 175.900 0.041 0.000 1.058 648 Y CA -4.123 53.988 58.100 0.019 0.000 1.055 648 Y CB 0.307 38.752 38.460 -0.024 0.000 1.292 648 Y HN 0.327 nan 8.280 nan 0.000 0.476 649 P HA 0.059 nan 4.420 nan 0.000 0.270 649 P C -0.185 177.229 177.300 0.190 0.000 1.227 649 P CA 0.031 63.229 63.100 0.162 0.000 0.788 649 P CB 0.767 32.527 31.700 0.101 0.000 0.926 650 E N 0.000 120.267 120.200 0.112 0.000 2.725 650 E HA 0.000 4.353 4.350 0.005 0.000 0.291 650 E CA 0.000 56.458 56.400 0.097 0.000 0.976 650 E CB 0.000 29.737 29.700 0.061 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440