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 3gut_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 3.960 3.960 -0.000 0.000 0.244 339 G C 0.000 175.019 174.900 0.198 0.000 0.946 339 G CA 0.000 45.150 45.100 0.083 0.000 0.502 340 P HA 0.363 nan 4.420 nan 0.000 0.280 340 P C -1.240 176.192 177.300 0.219 0.000 1.300 340 P CA 0.008 63.220 63.100 0.187 0.000 0.785 340 P CB 0.289 32.035 31.700 0.078 0.000 0.874 341 Y N 2.725 123.021 120.300 -0.007 0.000 2.833 341 Y HA 0.729 5.279 4.550 -0.000 0.000 0.319 341 Y C -1.312 174.571 175.900 -0.028 0.000 1.254 341 Y CA -2.052 56.034 58.100 -0.024 0.000 1.138 341 Y CB 0.512 38.960 38.460 -0.019 0.000 1.352 341 Y HN 0.163 nan 8.280 nan 0.000 0.546 342 L N 1.856 123.063 121.223 -0.026 0.000 2.354 342 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 342 L C -1.369 175.458 176.870 -0.071 0.000 1.005 342 L CA -0.589 54.175 54.840 -0.127 0.000 0.819 342 L CB 1.914 43.933 42.059 -0.065 0.000 1.311 342 L HN 1.017 nan 8.230 nan 0.000 0.423 343 Q N 3.493 123.208 119.800 -0.142 0.000 2.281 343 Q HA 0.408 4.748 4.340 -0.000 0.000 0.263 343 Q C -1.573 174.343 176.000 -0.140 0.000 0.989 343 Q CA -0.542 55.214 55.803 -0.078 0.000 0.852 343 Q CB 2.318 31.028 28.738 -0.047 0.000 1.337 343 Q HN 0.690 nan 8.270 nan 0.000 0.418 344 I N 4.481 124.964 120.570 -0.144 0.000 2.556 344 I HA -0.071 4.098 4.170 -0.000 0.000 0.284 344 I C 0.425 176.475 176.117 -0.113 0.000 1.114 344 I CA -0.038 61.141 61.300 -0.202 0.000 1.418 344 I CB 0.821 38.712 38.000 -0.181 0.000 1.394 344 I HN 0.738 nan 8.210 nan 0.000 0.552 345 L N 5.215 126.372 121.223 -0.110 0.000 2.269 345 L HA 0.208 4.548 4.340 -0.000 0.000 0.200 345 L C 0.756 177.602 176.870 -0.040 0.000 1.069 345 L CA 1.201 56.004 54.840 -0.061 0.000 0.804 345 L CB -0.141 41.885 42.059 -0.055 0.000 0.987 345 L HN 0.563 nan 8.230 nan 0.000 0.468 346 E N 0.319 120.496 120.200 -0.037 0.000 2.325 346 E HA 0.190 4.540 4.350 -0.000 0.000 0.248 346 E C -0.775 175.828 176.600 0.005 0.000 0.912 346 E CA -0.511 55.883 56.400 -0.011 0.000 0.782 346 E CB 0.726 30.427 29.700 0.001 0.000 1.264 346 E HN 0.086 nan 8.360 nan 0.000 0.417 347 Q N 4.288 124.093 119.800 0.009 0.000 2.386 347 Q HA 0.113 4.453 4.340 -0.000 0.000 0.282 347 Q C -1.986 174.046 176.000 0.054 0.000 1.050 347 Q CA -1.043 54.781 55.803 0.035 0.000 0.918 347 Q CB 0.566 29.325 28.738 0.035 0.000 1.266 347 Q HN 0.510 nan 8.270 nan 0.000 0.423 348 P HA 0.021 nan 4.420 nan 0.000 0.272 348 P C -0.650 176.687 177.300 0.062 0.000 1.240 348 P CA -0.159 62.980 63.100 0.066 0.000 0.791 348 P CB 0.689 32.426 31.700 0.062 0.000 0.978 349 K N 1.437 121.870 120.400 0.054 0.000 2.339 349 K HA 0.043 4.363 4.320 -0.000 0.000 0.286 349 K C 1.563 178.234 176.600 0.118 0.000 1.050 349 K CA -0.165 56.164 56.287 0.070 0.000 0.956 349 K CB 0.364 32.899 32.500 0.058 0.000 0.990 349 K HN 0.304 nan 8.250 nan 0.000 0.475 350 Q N 2.959 122.839 119.800 0.134 0.000 2.050 350 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 350 Q C 0.178 176.340 176.000 0.270 0.000 0.980 350 Q CA 1.470 57.404 55.803 0.219 0.000 0.840 350 Q CB 0.063 28.929 28.738 0.214 0.000 0.898 350 Q HN 0.523 nan 8.270 nan 0.000 0.424 351 R N -2.065 118.531 120.500 0.160 0.000 2.919 351 R HA 0.490 4.830 4.340 -0.000 0.000 0.260 351 R C 0.352 176.729 176.300 0.127 0.000 1.067 351 R CA 0.033 56.210 56.100 0.129 0.000 1.003 351 R CB 1.635 31.942 30.300 0.012 0.000 1.192 351 R HN 0.244 nan 8.270 nan 0.000 0.488 352 G N 0.550 109.415 108.800 0.107 0.000 2.279 352 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.223 352 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.223 352 G C -0.278 174.727 174.900 0.176 0.000 1.015 352 G CA -0.084 45.084 45.100 0.112 0.000 0.621 352 G HN 0.439 nan 8.290 nan 0.000 0.506 353 F N 3.191 123.182 119.950 0.069 0.000 2.389 353 F HA 0.726 5.253 4.527 -0.000 0.000 0.337 353 F C 0.724 176.568 175.800 0.074 0.000 1.112 353 F CA -1.156 56.906 58.000 0.103 0.000 1.192 353 F CB 0.854 39.954 39.000 0.167 0.000 1.185 353 F HN 0.191 nan 8.300 nan 0.000 0.552 354 R N 5.457 125.509 120.500 -0.747 0.000 2.393 354 R HA 0.327 4.666 4.340 -0.000 0.000 0.310 354 R C -1.398 174.573 176.300 -0.548 0.000 0.968 354 R CA -0.673 55.110 56.100 -0.529 0.000 0.867 354 R CB 0.549 30.669 30.300 -0.300 0.000 1.124 354 R HN 0.443 nan 8.270 nan 0.000 0.450 355 F N 2.973 122.680 119.950 -0.405 0.000 2.418 355 F HA 0.404 4.931 4.527 -0.000 0.000 0.341 355 F C 0.878 176.529 175.800 -0.249 0.000 1.120 355 F CA -0.513 57.301 58.000 -0.310 0.000 1.232 355 F CB 0.563 39.431 39.000 -0.218 0.000 1.175 355 F HN 0.279 nan 8.300 nan 0.000 0.569 356 R N 1.682 122.164 120.500 -0.032 0.000 2.740 356 R HA 0.379 4.719 4.340 -0.000 0.000 0.282 356 R C -1.266 175.009 176.300 -0.042 0.000 0.969 356 R CA -0.978 55.105 56.100 -0.029 0.000 0.918 356 R CB 1.457 31.737 30.300 -0.033 0.000 1.175 356 R HN 0.449 nan 8.270 nan 0.000 0.464 357 Y N -0.101 120.170 120.300 -0.048 0.000 2.335 357 Y HA 0.075 4.625 4.550 -0.001 0.000 0.323 357 Y C 2.004 177.898 175.900 -0.010 0.000 1.224 357 Y CA -0.434 57.648 58.100 -0.030 0.000 1.241 357 Y CB 0.675 39.094 38.460 -0.068 0.000 1.235 357 Y HN 0.245 nan 8.280 nan 0.000 0.492 358 V N 0.884 120.897 119.914 0.165 0.000 2.226 358 V HA -0.444 3.676 4.120 -0.000 0.000 0.254 358 V C 2.228 178.382 176.094 0.100 0.000 1.065 358 V CA 2.439 64.804 62.300 0.109 0.000 1.039 358 V CB -1.132 30.749 31.823 0.096 0.000 0.653 358 V HN 1.110 nan 8.190 nan 0.000 0.450 359 C N 0.032 119.388 119.300 0.094 0.000 2.452 359 C HA -0.034 4.426 4.460 -0.000 0.000 0.300 359 C C 1.913 176.931 174.990 0.046 0.000 1.509 359 C CA 0.571 59.622 59.018 0.054 0.000 1.722 359 C CB -2.078 25.674 27.740 0.019 0.000 1.591 359 C HN 0.677 nan 8.230 nan 0.000 0.592 360 E N 0.597 120.835 120.200 0.063 0.000 2.447 360 E HA 0.378 4.728 4.350 -0.000 0.000 0.195 360 E C 1.363 178.041 176.600 0.131 0.000 1.028 360 E CA 0.551 56.961 56.400 0.017 0.000 0.876 360 E CB 0.296 29.946 29.700 -0.083 0.000 0.885 360 E HN 0.891 nan 8.360 nan 0.000 0.500 361 G N 2.198 111.102 108.800 0.172 0.000 2.592 361 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.684 361 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.684 361 G C -2.880 172.170 174.900 0.251 0.000 1.291 361 G CA -0.700 44.535 45.100 0.224 0.000 0.891 361 G HN -0.017 nan 8.290 nan 0.000 0.544 362 P HA 0.605 nan 4.420 nan 0.000 0.289 362 P C -0.207 177.021 177.300 -0.120 0.000 1.300 362 P CA 0.414 63.542 63.100 0.046 0.000 0.828 362 P CB 0.998 32.701 31.700 0.005 0.000 1.235 363 S N 0.251 115.921 115.700 -0.050 0.000 4.026 363 S HA -0.162 4.308 4.470 -0.000 0.000 0.305 363 S C 0.538 175.004 174.600 -0.224 0.000 0.787 363 S CA 0.421 58.572 58.200 -0.083 0.000 1.314 363 S CB -1.688 61.453 63.200 -0.097 0.000 1.849 363 S HN 0.590 nan 8.310 nan 0.000 0.444 364 H N 0.076 119.195 119.070 0.082 0.000 3.360 364 H HA 0.381 4.937 4.556 -0.000 0.000 0.262 364 H C 1.154 176.559 175.328 0.129 0.000 1.149 364 H CA 0.744 56.841 56.048 0.081 0.000 1.181 364 H CB 1.429 31.223 29.762 0.054 0.000 1.564 364 H HN 0.915 nan 8.280 nan 0.000 0.565 365 G N -0.048 108.917 108.800 0.276 0.000 2.322 365 G HA2 0.268 4.228 3.960 -0.000 0.000 0.289 365 G HA3 0.268 4.228 3.960 -0.000 0.000 0.289 365 G C -0.331 174.811 174.900 0.402 0.000 1.687 365 G CA -0.402 44.900 45.100 0.336 0.000 0.944 365 G HN 0.315 nan 8.290 nan 0.000 0.718 366 G N 0.243 109.176 108.800 0.221 0.000 2.537 366 G HA2 0.611 4.570 3.960 -0.000 0.000 0.273 366 G HA3 0.611 4.570 3.960 -0.000 0.000 0.273 366 G C 1.272 176.015 174.900 -0.261 0.000 1.189 366 G CA 0.097 45.224 45.100 0.044 0.000 0.881 366 G HN 1.236 nan 8.290 nan 0.000 0.535 367 L N 1.061 122.044 121.223 -0.400 0.000 2.120 367 L HA -0.081 4.259 4.340 -0.000 0.000 0.248 367 L C -1.829 174.474 176.870 -0.945 0.000 1.102 367 L CA 2.650 57.049 54.840 -0.734 0.000 0.842 367 L CB -1.725 40.184 42.059 -0.250 0.000 0.940 367 L HN 0.602 nan 8.230 nan 0.000 0.440 368 P HA 0.052 nan 4.420 nan 0.000 0.450 368 P C -1.236 176.065 177.300 0.001 0.000 1.362 368 P CA 0.481 63.558 63.100 -0.038 0.000 1.365 368 P CB -0.261 31.423 31.700 -0.027 0.000 3.741 369 G N 1.564 110.356 108.800 -0.013 0.000 2.491 369 G HA2 0.376 4.336 3.960 -0.000 0.000 0.242 369 G HA3 0.376 4.336 3.960 -0.000 0.000 0.242 369 G C 1.255 176.148 174.900 -0.011 0.000 1.266 369 G CA 0.102 45.196 45.100 -0.009 0.000 0.844 369 G HN 0.588 nan 8.290 nan 0.000 0.571 370 A N 1.332 124.157 122.820 0.008 0.000 2.019 370 A HA 0.001 4.320 4.320 -0.000 0.000 0.219 370 A C 2.469 180.050 177.584 -0.005 0.000 1.164 370 A CA 2.115 54.159 52.037 0.012 0.000 0.644 370 A CB -0.167 18.845 19.000 0.020 0.000 0.805 370 A HN 0.534 nan 8.150 nan 0.000 0.449 371 S N -0.693 114.993 115.700 -0.023 0.000 2.503 371 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 371 S C 1.050 175.619 174.600 -0.051 0.000 0.999 371 S CA 0.320 58.501 58.200 -0.032 0.000 0.914 371 S CB -0.177 63.002 63.200 -0.035 0.000 0.782 371 S HN 0.553 nan 8.310 nan 0.000 0.520 372 S N 2.188 117.843 115.700 -0.075 0.000 2.593 372 S HA -0.006 4.464 4.470 -0.000 0.000 0.300 372 S C -0.097 174.466 174.600 -0.062 0.000 1.267 372 S CA 0.400 58.537 58.200 -0.106 0.000 1.065 372 S CB 0.147 63.263 63.200 -0.140 0.000 0.807 372 S HN 0.216 nan 8.310 nan 0.000 0.499 373 E N 2.381 122.543 120.200 -0.064 0.000 2.378 373 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 373 E C 0.147 176.729 176.600 -0.030 0.000 0.932 373 E CA -0.886 55.493 56.400 -0.035 0.000 0.795 373 E CB 1.233 30.916 29.700 -0.030 0.000 1.296 373 E HN 0.515 nan 8.360 nan 0.000 0.438 374 K N 0.508 120.901 120.400 -0.011 0.000 2.439 374 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 374 K C 0.964 177.561 176.600 -0.005 0.000 1.041 374 K CA 1.038 57.325 56.287 -0.001 0.000 0.970 374 K CB 0.152 32.658 32.500 0.009 0.000 0.773 374 K HN 0.260 nan 8.250 nan 0.000 0.479 375 N N -0.341 118.351 118.700 -0.012 0.000 2.414 375 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 375 N C -0.066 175.430 175.510 -0.023 0.000 1.039 375 N CA 0.471 53.514 53.050 -0.012 0.000 0.889 375 N CB 0.060 38.541 38.487 -0.010 0.000 1.085 375 N HN -0.119 nan 8.380 nan 0.000 0.442 376 K N 2.306 122.684 120.400 -0.035 0.000 2.244 376 K HA 0.188 4.508 4.320 -0.000 0.000 0.263 376 K C -0.785 175.758 176.600 -0.095 0.000 1.103 376 K CA -0.064 56.191 56.287 -0.053 0.000 0.966 376 K CB 0.216 32.688 32.500 -0.047 0.000 1.429 376 K HN -0.070 nan 8.250 nan 0.000 0.434 377 K N 1.971 122.297 120.400 -0.123 0.000 2.297 377 K HA 0.179 4.499 4.320 -0.000 0.000 0.286 377 K C -0.256 176.078 176.600 -0.444 0.000 1.053 377 K CA -0.227 55.915 56.287 -0.242 0.000 0.940 377 K CB 1.006 33.392 32.500 -0.190 0.000 1.019 377 K HN 0.710 nan 8.250 nan 0.000 0.475 378 S N 2.091 117.465 115.700 -0.543 0.000 2.677 378 S HA 0.661 5.131 4.470 -0.000 0.000 0.304 378 S C -1.074 173.018 174.600 -0.847 0.000 1.108 378 S CA -0.844 57.018 58.200 -0.564 0.000 0.944 378 S CB 0.811 63.872 63.200 -0.231 0.000 1.127 378 S HN 0.444 nan 8.310 nan 0.000 0.511 379 Y N -1.449 118.859 120.300 0.013 0.000 2.615 379 Y HA 0.594 5.144 4.550 -0.000 0.000 0.341 379 Y C -2.852 173.089 175.900 0.067 0.000 1.089 379 Y CA -2.462 55.657 58.100 0.033 0.000 1.049 379 Y CB 0.568 39.055 38.460 0.044 0.000 1.296 379 Y HN 0.441 nan 8.280 nan 0.000 0.470 380 P HA -0.040 nan 4.420 nan 0.000 0.266 380 P C -1.043 176.441 177.300 0.305 0.000 1.186 380 P CA 0.383 63.641 63.100 0.263 0.000 0.767 380 P CB 0.361 32.258 31.700 0.327 0.000 0.820 381 Q N 1.401 121.294 119.800 0.155 0.000 2.327 381 Q HA 0.510 4.850 4.340 -0.000 0.000 0.265 381 Q C -1.700 174.266 176.000 -0.055 0.000 0.993 381 Q CA -0.771 55.085 55.803 0.088 0.000 0.885 381 Q CB 1.764 30.524 28.738 0.036 0.000 1.379 381 Q HN 0.277 nan 8.270 nan 0.000 0.408 382 V N -0.012 119.864 119.914 -0.063 0.000 3.074 382 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 382 V C -1.234 174.795 176.094 -0.109 0.000 1.117 382 V CA -0.857 61.338 62.300 -0.175 0.000 1.014 382 V CB 2.081 33.713 31.823 -0.318 0.000 1.057 382 V HN 0.816 nan 8.190 nan 0.000 0.438 383 K N 1.891 122.213 120.400 -0.131 0.000 2.501 383 K HA 0.641 4.960 4.320 -0.000 0.000 0.252 383 K C -1.623 174.883 176.600 -0.156 0.000 0.934 383 K CA -0.841 55.377 56.287 -0.115 0.000 0.797 383 K CB 2.245 34.682 32.500 -0.104 0.000 1.270 383 K HN 0.828 nan 8.250 nan 0.000 0.431 384 I N 4.312 124.813 120.570 -0.114 0.000 2.337 384 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 384 I C -0.231 175.792 176.117 -0.156 0.000 1.046 384 I CA -0.605 60.622 61.300 -0.121 0.000 1.324 384 I CB 0.697 38.705 38.000 0.014 0.000 1.409 384 I HN 0.523 nan 8.210 nan 0.000 0.494 385 C N 4.955 124.041 119.300 -0.356 0.000 2.358 385 C HA 0.356 4.816 4.460 -0.000 0.000 0.354 385 C C 0.810 175.726 174.990 -0.122 0.000 1.183 385 C CA -0.575 58.248 59.018 -0.325 0.000 2.150 385 C CB 0.761 28.110 27.740 -0.651 0.000 2.361 385 C HN 0.915 nan 8.230 nan 0.000 0.535 386 N N 0.527 119.240 118.700 0.021 0.000 2.740 386 N HA -0.232 4.507 4.740 -0.000 0.000 0.248 386 N C -0.902 174.715 175.510 0.180 0.000 1.062 386 N CA 1.417 54.534 53.050 0.113 0.000 0.704 386 N CB -1.449 37.154 38.487 0.192 0.000 0.968 386 N HN 0.893 nan 8.380 nan 0.000 0.547 387 Y N -2.321 117.970 120.300 -0.016 0.000 2.458 387 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 387 Y C -1.983 173.909 175.900 -0.013 0.000 1.292 387 Y CA -0.840 57.256 58.100 -0.007 0.000 1.262 387 Y CB 0.938 39.397 38.460 -0.002 0.000 1.324 387 Y HN -0.122 nan 8.280 nan 0.000 0.468 388 V N 5.935 125.387 119.914 -0.771 0.000 2.524 388 V HA 0.962 5.082 4.120 -0.000 0.000 0.297 388 V C -0.017 175.654 176.094 -0.704 0.000 1.035 388 V CA 0.220 62.205 62.300 -0.525 0.000 0.867 388 V CB 1.138 32.816 31.823 -0.241 0.000 1.004 388 V HN 1.356 nan 8.190 nan 0.000 0.426 389 G N 5.673 114.200 108.800 -0.454 0.000 2.327 389 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 389 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 389 G C -3.554 171.425 174.900 0.132 0.000 1.290 389 G CA -0.789 44.191 45.100 -0.199 0.000 0.857 389 G HN 0.469 nan 8.290 nan 0.000 0.520 390 P HA 0.444 nan 4.420 nan 0.000 0.267 390 P C -0.087 177.530 177.300 0.527 0.000 1.201 390 P CA 1.009 64.318 63.100 0.349 0.000 0.775 390 P CB 1.109 33.033 31.700 0.373 0.000 0.854 391 A N 1.127 124.235 122.820 0.479 0.000 2.597 391 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 391 A C -1.488 176.158 177.584 0.104 0.000 1.057 391 A CA -0.609 51.663 52.037 0.390 0.000 0.674 391 A CB 1.289 20.443 19.000 0.256 0.000 1.278 391 A HN 0.446 nan 8.150 nan 0.000 0.416 392 K N 1.269 121.731 120.400 0.103 0.000 2.376 392 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 392 K C -1.740 174.902 176.600 0.070 0.000 0.939 392 K CA -0.425 55.833 56.287 -0.049 0.000 0.809 392 K CB 1.795 34.230 32.500 -0.107 0.000 1.121 392 K HN 0.545 nan 8.250 nan 0.000 0.425 393 V N 6.096 126.029 119.914 0.033 0.000 2.588 393 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 393 V C -0.276 175.850 176.094 0.052 0.000 1.042 393 V CA -0.874 61.459 62.300 0.054 0.000 0.877 393 V CB 1.491 33.400 31.823 0.144 0.000 0.996 393 V HN 0.751 nan 8.190 nan 0.000 0.425 394 I N 2.152 122.693 120.570 -0.049 0.000 2.646 394 I HA 0.888 5.057 4.170 -0.000 0.000 0.299 394 I C -0.944 175.024 176.117 -0.250 0.000 1.036 394 I CA -1.072 60.135 61.300 -0.156 0.000 1.074 394 I CB 2.309 40.097 38.000 -0.353 0.000 1.258 394 I HN 0.259 nan 8.210 nan 0.000 0.430 395 V N 4.263 123.981 119.914 -0.326 0.000 2.407 395 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 395 V C -0.365 175.482 176.094 -0.411 0.000 1.018 395 V CA -0.376 61.591 62.300 -0.556 0.000 0.842 395 V CB 1.165 32.538 31.823 -0.752 0.000 0.996 395 V HN 0.836 nan 8.190 nan 0.000 0.426 396 Q N 3.967 123.525 119.800 -0.403 0.000 2.387 396 Q HA 0.716 5.056 4.340 -0.000 0.000 0.273 396 Q C -1.194 174.642 176.000 -0.273 0.000 1.089 396 Q CA -0.851 54.794 55.803 -0.263 0.000 0.824 396 Q CB 3.086 31.719 28.738 -0.174 0.000 1.367 396 Q HN 0.580 nan 8.270 nan 0.000 0.443 397 L N 1.657 122.760 121.223 -0.199 0.000 2.399 397 L HA 0.663 5.003 4.340 -0.000 0.000 0.266 397 L C -0.052 176.754 176.870 -0.106 0.000 1.114 397 L CA -0.746 53.976 54.840 -0.197 0.000 0.804 397 L CB 1.081 43.017 42.059 -0.206 0.000 1.146 397 L HN 0.489 nan 8.230 nan 0.000 0.451 398 V N -2.009 117.849 119.914 -0.094 0.000 3.182 398 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 398 V C -0.062 176.061 176.094 0.048 0.000 1.240 398 V CA -0.817 61.478 62.300 -0.009 0.000 1.063 398 V CB 1.570 33.364 31.823 -0.049 0.000 1.076 398 V HN 0.808 nan 8.190 nan 0.000 0.446 399 T N -0.756 113.858 114.554 0.100 0.000 2.788 399 T HA 0.321 4.670 4.350 -0.000 0.000 0.287 399 T C 0.352 175.076 174.700 0.039 0.000 1.007 399 T CA 0.543 62.725 62.100 0.136 0.000 1.005 399 T CB 0.473 69.414 68.868 0.121 0.000 1.012 399 T HN 1.063 nan 8.240 nan 0.000 0.530 400 N N -0.409 118.309 118.700 0.031 0.000 2.328 400 N HA 0.275 5.015 4.740 -0.000 0.000 0.247 400 N C 0.531 176.046 175.510 0.007 0.000 1.165 400 N CA -0.361 52.683 53.050 -0.011 0.000 0.873 400 N CB -0.133 38.320 38.487 -0.056 0.000 1.125 400 N HN 0.843 nan 8.380 nan 0.000 0.513 401 G N 0.292 109.106 108.800 0.023 0.000 2.525 401 G HA2 0.121 4.080 3.960 -0.000 0.000 0.287 401 G HA3 0.121 4.080 3.960 -0.000 0.000 0.287 401 G C 1.004 175.905 174.900 0.002 0.000 1.350 401 G CA -0.352 44.765 45.100 0.029 0.000 1.039 401 G HN 0.289 nan 8.290 nan 0.000 0.513 402 K N -0.498 119.906 120.400 0.007 0.000 2.057 402 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 402 K C 0.134 176.705 176.600 -0.048 0.000 1.050 402 K CA 0.855 57.137 56.287 -0.009 0.000 0.935 402 K CB -0.546 31.957 32.500 0.006 0.000 0.715 402 K HN 0.318 nan 8.250 nan 0.000 0.439 403 N N 2.063 120.718 118.700 -0.076 0.000 2.457 403 N HA 0.202 4.942 4.740 -0.000 0.000 0.250 403 N C -0.707 174.542 175.510 -0.436 0.000 0.982 403 N CA -0.457 52.462 53.050 -0.219 0.000 0.941 403 N CB 0.966 39.343 38.487 -0.184 0.000 1.120 403 N HN 0.013 nan 8.380 nan 0.000 0.505 404 I N 2.296 122.669 120.570 -0.329 0.000 2.752 404 I HA -0.012 4.157 4.170 -0.000 0.000 0.289 404 I C 0.452 176.294 176.117 -0.457 0.000 1.197 404 I CA 0.560 61.698 61.300 -0.271 0.000 1.432 404 I CB -0.805 37.105 38.000 -0.150 0.000 1.359 404 I HN 0.567 nan 8.210 nan 0.000 0.571 405 H N 4.013 123.076 119.070 -0.011 0.000 2.961 405 H HA 0.486 5.042 4.556 -0.000 0.000 0.371 405 H C -0.368 174.947 175.328 -0.021 0.000 1.190 405 H CA -1.046 54.992 56.048 -0.016 0.000 1.138 405 H CB 1.992 31.740 29.762 -0.024 0.000 1.816 405 H HN 0.452 nan 8.280 nan 0.000 0.551 406 L N 1.506 122.801 121.223 0.120 0.000 2.499 406 L HA 0.017 4.356 4.340 -0.000 0.000 0.281 406 L C -0.039 176.848 176.870 0.029 0.000 1.234 406 L CA 0.558 55.427 54.840 0.047 0.000 0.839 406 L CB 0.254 42.323 42.059 0.018 0.000 1.104 406 L HN 0.640 nan 8.230 nan 0.000 0.500 407 H N 1.052 120.076 119.070 -0.078 0.000 2.492 407 H HA 0.335 4.891 4.556 -0.000 0.000 0.345 407 H C 0.569 175.810 175.328 -0.145 0.000 1.136 407 H CA 0.006 55.973 56.048 -0.135 0.000 1.202 407 H CB 1.895 31.553 29.762 -0.173 0.000 1.524 407 H HN 0.682 nan 8.280 nan 0.000 0.506 408 A N 3.450 126.101 122.820 -0.282 0.000 2.019 408 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 408 A C 0.527 178.161 177.584 0.084 0.000 1.164 408 A CA 0.783 52.747 52.037 -0.121 0.000 0.644 408 A CB -0.877 18.002 19.000 -0.202 0.000 0.805 408 A HN 0.864 nan 8.150 nan 0.000 0.449 409 H N -0.523 118.688 119.070 0.236 0.000 2.671 409 H HA 0.385 4.941 4.556 -0.000 0.000 0.372 409 H C -0.192 175.102 175.328 -0.058 0.000 1.227 409 H CA -0.038 56.017 56.048 0.011 0.000 1.426 409 H CB 0.590 30.239 29.762 -0.188 0.000 1.480 409 H HN 0.292 nan 8.280 nan 0.000 0.611 410 S N 1.692 117.413 115.700 0.036 0.000 2.500 410 S HA 0.181 4.651 4.470 -0.000 0.000 0.301 410 S C -0.899 173.658 174.600 -0.073 0.000 1.092 410 S CA -0.793 57.394 58.200 -0.021 0.000 1.030 410 S CB 1.553 64.753 63.200 -0.001 0.000 1.031 410 S HN 0.240 nan 8.310 nan 0.000 0.483 411 L N 3.631 124.804 121.223 -0.084 0.000 2.385 411 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 411 L C -0.195 176.646 176.870 -0.048 0.000 1.106 411 L CA 0.150 54.933 54.840 -0.095 0.000 0.856 411 L CB 0.433 42.415 42.059 -0.128 0.000 1.186 411 L HN 0.545 nan 8.230 nan 0.000 0.453 412 V N 4.950 124.846 119.914 -0.029 0.000 2.769 412 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 412 V C 0.480 176.578 176.094 0.007 0.000 1.058 412 V CA 0.704 63.001 62.300 -0.004 0.000 0.952 412 V CB 1.389 33.215 31.823 0.007 0.000 1.019 412 V HN 0.979 nan 8.190 nan 0.000 0.445 413 G N 4.285 113.086 108.800 0.002 0.000 2.456 413 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.204 413 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.204 413 G C -0.184 174.695 174.900 -0.035 0.000 1.193 413 G CA 0.001 45.094 45.100 -0.012 0.000 1.220 413 G HN 0.977 nan 8.290 nan 0.000 0.565 414 K N 1.290 121.656 120.400 -0.057 0.000 2.430 414 K HA 0.263 4.583 4.320 -0.000 0.000 0.280 414 K C 0.702 177.278 176.600 -0.040 0.000 1.063 414 K CA 1.057 57.266 56.287 -0.130 0.000 1.071 414 K CB -0.621 31.806 32.500 -0.121 0.000 0.899 414 K HN 0.810 nan 8.250 nan 0.000 0.473 415 H N 0.144 119.212 119.070 -0.004 0.000 2.921 415 H HA -0.212 4.344 4.556 -0.000 0.000 0.281 415 H C -0.650 174.686 175.328 0.014 0.000 1.165 415 H CA 0.665 56.717 56.048 0.006 0.000 1.151 415 H CB -1.710 28.060 29.762 0.013 0.000 1.311 415 H HN 0.453 nan 8.280 nan 0.000 0.361 416 C N 0.854 120.201 119.300 0.078 0.000 2.355 416 C HA 0.589 5.049 4.460 -0.000 0.000 0.332 416 C C 0.528 175.538 174.990 0.033 0.000 1.255 416 C CA -0.297 58.751 59.018 0.050 0.000 1.792 416 C CB 1.429 29.183 27.740 0.023 0.000 2.300 416 C HN 0.577 nan 8.230 nan 0.000 0.515 417 E N 1.644 121.865 120.200 0.034 0.000 2.347 417 E HA 0.195 4.545 4.350 -0.000 0.000 0.285 417 E C -1.214 175.405 176.600 0.032 0.000 0.925 417 E CA -0.344 56.075 56.400 0.031 0.000 0.779 417 E CB 0.975 30.699 29.700 0.040 0.000 1.233 417 E HN 0.759 nan 8.360 nan 0.000 0.414 418 D N 3.256 123.670 120.400 0.024 0.000 2.723 418 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 418 D C 0.704 177.015 176.300 0.019 0.000 1.138 418 D CA 1.715 55.729 54.000 0.023 0.000 0.676 418 D CB -1.333 39.487 40.800 0.032 0.000 1.069 418 D HN 1.015 nan 8.370 nan 0.000 0.430 419 G N -1.840 106.963 108.800 0.006 0.000 2.175 419 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.265 419 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.265 419 G C 0.357 175.240 174.900 -0.029 0.000 0.979 419 G CA 0.548 45.641 45.100 -0.013 0.000 0.663 419 G HN 0.632 nan 8.290 nan 0.000 0.533 420 V N 0.203 120.111 119.914 -0.009 0.000 2.448 420 V HA 0.544 4.663 4.120 -0.000 0.000 0.295 420 V C 0.565 176.646 176.094 -0.022 0.000 1.025 420 V CA -0.641 61.640 62.300 -0.031 0.000 0.859 420 V CB 1.741 33.570 31.823 0.010 0.000 0.988 420 V HN 0.512 nan 8.190 nan 0.000 0.431 421 C N 4.863 124.126 119.300 -0.062 0.000 2.325 421 C HA 0.738 5.197 4.460 -0.000 0.000 0.347 421 C C 0.481 175.482 174.990 0.018 0.000 1.263 421 C CA 0.198 59.218 59.018 0.004 0.000 1.806 421 C CB -0.479 27.242 27.740 -0.032 0.000 2.405 421 C HN 0.973 nan 8.230 nan 0.000 0.537 422 T N 5.875 120.469 114.554 0.067 0.000 2.937 422 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 422 T C -0.401 174.282 174.700 -0.029 0.000 0.991 422 T CA -0.377 61.740 62.100 0.028 0.000 0.990 422 T CB 1.240 70.115 68.868 0.011 0.000 0.991 422 T HN 0.978 nan 8.240 nan 0.000 0.440 423 V N 0.754 120.628 119.914 -0.066 0.000 3.141 423 V HA 0.992 5.111 4.120 -0.000 0.000 0.312 423 V C -0.165 175.819 176.094 -0.184 0.000 1.157 423 V CA -1.141 61.008 62.300 -0.250 0.000 1.041 423 V CB 1.890 33.524 31.823 -0.314 0.000 1.071 423 V HN 0.883 nan 8.190 nan 0.000 0.441 424 T N -0.281 114.139 114.554 -0.223 0.000 2.823 424 T HA 0.812 5.162 4.350 -0.000 0.000 0.279 424 T C -0.016 174.617 174.700 -0.112 0.000 0.998 424 T CA -0.015 61.981 62.100 -0.173 0.000 0.994 424 T CB 1.414 70.176 68.868 -0.176 0.000 0.960 424 T HN 1.803 nan 8.240 nan 0.000 0.448 425 A N 2.938 125.730 122.820 -0.045 0.000 2.527 425 A HA 0.679 4.999 4.320 -0.000 0.000 0.313 425 A C 1.164 178.761 177.584 0.022 0.000 1.410 425 A CA -0.379 51.653 52.037 -0.008 0.000 1.060 425 A CB -0.932 18.094 19.000 0.045 0.000 1.137 425 A HN 1.418 nan 8.150 nan 0.000 0.542 426 G N 3.656 112.449 108.800 -0.011 0.000 2.752 426 G HA2 0.079 4.039 3.960 -0.000 0.000 0.226 426 G HA3 0.079 4.039 3.960 -0.000 0.000 0.226 426 G C -0.653 174.263 174.900 0.027 0.000 1.185 426 G CA -0.006 45.095 45.100 0.002 0.000 0.854 426 G HN 0.571 nan 8.290 nan 0.000 0.540 427 P HA -0.054 nan 4.420 nan 0.000 0.225 427 P C 0.839 178.125 177.300 -0.023 0.000 1.148 427 P CA 1.425 64.537 63.100 0.021 0.000 0.779 427 P CB 0.252 31.964 31.700 0.021 0.000 0.780 428 K N -1.838 118.548 120.400 -0.023 0.000 2.504 428 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 428 K C 0.541 177.120 176.600 -0.036 0.000 1.350 428 K CA -0.206 56.057 56.287 -0.040 0.000 0.953 428 K CB 0.286 32.766 32.500 -0.034 0.000 1.243 428 K HN -0.096 nan 8.250 nan 0.000 0.534 429 D N 1.548 121.932 120.400 -0.027 0.000 2.380 429 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 429 D C 0.219 176.503 176.300 -0.026 0.000 1.154 429 D CA -0.028 53.954 54.000 -0.030 0.000 0.859 429 D CB 0.940 41.721 40.800 -0.032 0.000 1.045 429 D HN -0.063 nan 8.370 nan 0.000 0.495 430 M N 3.339 122.924 119.600 -0.026 0.000 2.571 430 M HA 0.152 4.631 4.480 -0.000 0.000 0.235 430 M C -0.381 175.898 176.300 -0.036 0.000 1.216 430 M CA -0.278 55.013 55.300 -0.014 0.000 0.979 430 M CB -0.253 32.346 32.600 -0.002 0.000 1.616 430 M HN 0.038 nan 8.290 nan 0.000 0.469 431 V N 1.012 120.896 119.914 -0.050 0.000 2.384 431 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 431 V C -0.143 175.895 176.094 -0.094 0.000 1.020 431 V CA -0.737 61.524 62.300 -0.066 0.000 0.850 431 V CB 2.346 34.134 31.823 -0.058 0.000 0.987 431 V HN 0.028 nan 8.190 nan 0.000 0.436 432 V N 3.954 123.797 119.914 -0.118 0.000 2.495 432 V HA 0.839 4.959 4.120 -0.000 0.000 0.298 432 V C 0.608 176.496 176.094 -0.343 0.000 1.031 432 V CA -0.341 61.812 62.300 -0.246 0.000 0.871 432 V CB 1.703 33.362 31.823 -0.272 0.000 0.988 432 V HN 0.911 nan 8.190 nan 0.000 0.432 433 G N 2.018 110.550 108.800 -0.447 0.000 2.509 433 G HA2 0.747 4.707 3.960 -0.000 0.000 0.328 433 G HA3 0.747 4.707 3.960 -0.000 0.000 0.328 433 G C -1.407 173.063 174.900 -0.718 0.000 1.194 433 G CA -0.461 44.445 45.100 -0.324 0.000 0.967 433 G HN 0.474 nan 8.290 nan 0.000 0.488 434 F N 0.704 120.692 119.950 0.064 0.000 2.809 434 F HA 0.568 5.095 4.527 -0.000 0.000 0.369 434 F C 0.659 176.385 175.800 -0.123 0.000 1.225 434 F CA -0.709 57.298 58.000 0.013 0.000 1.201 434 F CB 1.307 40.353 39.000 0.078 0.000 1.527 434 F HN 0.646 nan 8.300 nan 0.000 0.565 435 A N 1.244 123.913 122.820 -0.251 0.000 2.242 435 A HA 0.432 4.752 4.320 -0.000 0.000 0.304 435 A C 0.894 178.233 177.584 -0.408 0.000 1.100 435 A CA -0.574 50.972 52.037 -0.818 0.000 0.860 435 A CB 0.211 18.456 19.000 -1.258 0.000 1.168 435 A HN 0.833 nan 8.150 nan 0.000 0.503 436 N N -1.576 116.867 118.700 -0.430 0.000 2.686 436 N HA -0.171 4.569 4.740 -0.000 0.000 0.261 436 N C -1.287 174.173 175.510 -0.084 0.000 1.001 436 N CA 0.004 52.949 53.050 -0.175 0.000 0.764 436 N CB -0.775 37.627 38.487 -0.140 0.000 0.898 436 N HN 0.438 nan 8.380 nan 0.000 0.544 437 L N 1.354 122.533 121.223 -0.072 0.000 2.313 437 L HA 0.702 5.042 4.340 -0.000 0.000 0.283 437 L C 0.697 177.572 176.870 0.009 0.000 1.013 437 L CA -0.177 54.645 54.840 -0.030 0.000 0.816 437 L CB 1.554 43.591 42.059 -0.036 0.000 1.236 437 L HN 0.227 nan 8.230 nan 0.000 0.419 438 G N 4.491 113.334 108.800 0.071 0.000 2.473 438 G HA2 0.642 4.602 3.960 -0.000 0.000 0.321 438 G HA3 0.642 4.602 3.960 -0.000 0.000 0.321 438 G C -1.237 173.728 174.900 0.108 0.000 1.200 438 G CA -0.446 44.779 45.100 0.208 0.000 0.963 438 G HN 0.324 nan 8.290 nan 0.000 0.483 439 I N 1.498 122.146 120.570 0.130 0.000 2.354 439 I HA 0.260 4.429 4.170 -0.000 0.000 0.286 439 I C -0.451 175.516 176.117 -0.251 0.000 1.007 439 I CA -0.968 60.213 61.300 -0.197 0.000 1.167 439 I CB 1.098 38.743 38.000 -0.592 0.000 1.320 439 I HN 0.237 nan 8.210 nan 0.000 0.458 440 L N 7.332 128.421 121.223 -0.224 0.000 2.313 440 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 440 L C 0.030 176.672 176.870 -0.380 0.000 1.092 440 L CA 0.157 54.885 54.840 -0.187 0.000 0.831 440 L CB 0.138 42.153 42.059 -0.073 0.000 1.159 440 L HN 0.392 nan 8.230 nan 0.000 0.442 441 H N 5.482 124.178 119.070 -0.623 0.000 2.741 441 H HA 0.292 4.848 4.556 -0.000 0.000 0.282 441 H C -0.651 174.362 175.328 -0.525 0.000 1.122 441 H CA -0.642 54.791 56.048 -1.024 0.000 1.293 441 H CB 0.712 29.798 29.762 -1.126 0.000 1.415 441 H HN 0.513 nan 8.280 nan 0.000 0.472 442 V N 3.648 123.731 119.914 0.281 0.000 2.872 442 V HA 0.192 4.312 4.120 -0.000 0.000 0.307 442 V C 0.851 177.178 176.094 0.389 0.000 1.072 442 V CA -0.219 62.269 62.300 0.313 0.000 1.148 442 V CB 0.135 32.129 31.823 0.285 0.000 0.954 442 V HN 0.831 nan 8.190 nan 0.000 0.490 443 T N 1.356 116.102 114.554 0.320 0.000 2.802 443 T HA 0.177 4.526 4.350 -0.000 0.000 0.305 443 T C 0.899 175.747 174.700 0.247 0.000 1.053 443 T CA 0.379 62.671 62.100 0.320 0.000 1.058 443 T CB 0.767 69.757 68.868 0.204 0.000 0.988 443 T HN 0.926 nan 8.240 nan 0.000 0.539 444 K N 0.672 121.196 120.400 0.207 0.000 2.026 444 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 444 K C 2.182 178.852 176.600 0.116 0.000 1.048 444 K CA 1.326 57.706 56.287 0.156 0.000 0.929 444 K CB -0.155 32.416 32.500 0.119 0.000 0.713 444 K HN 0.605 nan 8.250 nan 0.000 0.439 445 K N 0.181 120.640 120.400 0.099 0.000 2.283 445 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 445 K C 1.068 177.726 176.600 0.097 0.000 1.048 445 K CA 1.002 57.338 56.287 0.080 0.000 0.948 445 K CB 0.155 32.691 32.500 0.059 0.000 0.742 445 K HN 0.063 nan 8.250 nan 0.000 0.458 446 K N 0.517 120.984 120.400 0.112 0.000 2.514 446 K HA 0.111 4.431 4.320 -0.000 0.000 0.207 446 K C 0.984 177.648 176.600 0.106 0.000 1.035 446 K CA -0.158 56.194 56.287 0.108 0.000 1.113 446 K CB 0.943 33.502 32.500 0.099 0.000 0.846 446 K HN -0.111 nan 8.250 nan 0.000 0.491 447 V N 0.509 120.492 119.914 0.116 0.000 2.323 447 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 447 V C 1.788 177.924 176.094 0.070 0.000 1.041 447 V CA 1.566 63.915 62.300 0.082 0.000 1.025 447 V CB -0.422 31.444 31.823 0.072 0.000 0.656 447 V HN 0.348 nan 8.190 nan 0.000 0.451 448 F N 2.087 122.025 119.950 -0.021 0.000 2.051 448 F HA -0.234 4.292 4.527 -0.001 0.000 0.296 448 F C 2.671 178.457 175.800 -0.025 0.000 1.122 448 F CA 2.305 60.286 58.000 -0.032 0.000 1.201 448 F CB -0.287 38.697 39.000 -0.027 0.000 0.978 448 F HN 0.347 nan 8.300 nan 0.000 0.472 449 E N -0.912 119.272 120.200 -0.027 0.000 2.153 449 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 449 E C 1.704 178.223 176.600 -0.134 0.000 0.988 449 E CA 1.790 58.117 56.400 -0.121 0.000 0.811 449 E CB -0.835 28.896 29.700 0.051 0.000 0.746 449 E HN 0.373 nan 8.360 nan 0.000 0.466 450 T N 1.402 115.911 114.554 -0.075 0.000 3.014 450 T HA 0.026 4.376 4.350 -0.000 0.000 0.263 450 T C 1.574 176.215 174.700 -0.098 0.000 1.078 450 T CA 0.526 62.593 62.100 -0.054 0.000 1.135 450 T CB 0.018 68.888 68.868 0.003 0.000 0.895 450 T HN 0.150 nan 8.240 nan 0.000 0.480 451 L N 1.281 122.409 121.223 -0.159 0.000 2.240 451 L HA 0.167 4.507 4.340 -0.000 0.000 0.211 451 L C 2.106 178.841 176.870 -0.226 0.000 1.106 451 L CA 1.767 56.498 54.840 -0.182 0.000 0.793 451 L CB -0.609 41.331 42.059 -0.197 0.000 0.927 451 L HN 0.258 nan 8.230 nan 0.000 0.446 452 E N -0.003 119.996 120.200 -0.336 0.000 2.046 452 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 452 E C 2.209 178.699 176.600 -0.184 0.000 0.982 452 E CA 1.182 57.385 56.400 -0.329 0.000 0.800 452 E CB 0.053 29.459 29.700 -0.489 0.000 0.756 452 E HN 0.536 nan 8.360 nan 0.000 0.449 453 A N 1.193 123.923 122.820 -0.150 0.000 1.940 453 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 453 A C 2.130 179.675 177.584 -0.065 0.000 1.176 453 A CA 1.168 53.152 52.037 -0.088 0.000 0.631 453 A CB -0.400 18.562 19.000 -0.063 0.000 0.814 453 A HN 0.086 nan 8.150 nan 0.000 0.446 454 R N -0.764 119.696 120.500 -0.067 0.000 2.090 454 R HA 0.039 4.378 4.340 -0.000 0.000 0.228 454 R C 2.057 178.337 176.300 -0.033 0.000 1.110 454 R CA 1.488 57.565 56.100 -0.038 0.000 0.973 454 R CB -0.607 29.673 30.300 -0.035 0.000 0.869 454 R HN 0.686 nan 8.270 nan 0.000 0.440 455 M N -0.579 118.987 119.600 -0.057 0.000 2.254 455 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 455 M C 1.916 178.188 176.300 -0.046 0.000 1.066 455 M CA 1.395 56.668 55.300 -0.045 0.000 1.123 455 M CB -0.334 32.227 32.600 -0.065 0.000 1.388 455 M HN -0.034 nan 8.290 nan 0.000 0.425 456 T N 0.369 114.889 114.554 -0.057 0.000 2.701 456 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 456 T C 1.643 176.313 174.700 -0.051 0.000 1.040 456 T CA 1.350 63.418 62.100 -0.054 0.000 1.147 456 T CB -0.200 68.635 68.868 -0.055 0.000 0.865 456 T HN 0.420 nan 8.240 nan 0.000 0.426 457 E N 0.751 120.926 120.200 -0.042 0.000 2.209 457 E HA -0.050 4.299 4.350 -0.000 0.000 0.196 457 E C 2.223 178.793 176.600 -0.049 0.000 0.993 457 E CA 0.887 57.262 56.400 -0.041 0.000 0.819 457 E CB -0.115 29.578 29.700 -0.012 0.000 0.745 457 E HN 0.462 nan 8.360 nan 0.000 0.477 458 A N -0.395 122.416 122.820 -0.015 0.000 2.072 458 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 458 A C 2.045 179.606 177.584 -0.039 0.000 1.156 458 A CA 0.518 52.568 52.037 0.021 0.000 0.701 458 A CB -0.073 18.966 19.000 0.065 0.000 0.816 458 A HN 0.341 nan 8.150 nan 0.000 0.458 459 C N -1.060 118.201 119.300 -0.065 0.000 2.590 459 C HA 0.289 4.749 4.460 -0.000 0.000 0.272 459 C C 2.346 177.268 174.990 -0.112 0.000 1.338 459 C CA -0.031 58.932 59.018 -0.090 0.000 1.746 459 C CB -0.993 26.696 27.740 -0.086 0.000 2.020 459 C HN 0.612 nan 8.230 nan 0.000 0.531 460 I N 0.888 121.389 120.570 -0.116 0.000 2.277 460 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 460 I C 2.497 178.498 176.117 -0.193 0.000 1.094 460 I CA 1.137 62.364 61.300 -0.122 0.000 1.393 460 I CB -0.377 37.563 38.000 -0.100 0.000 1.078 460 I HN 0.220 nan 8.210 nan 0.000 0.417 461 R N 0.994 121.309 120.500 -0.307 0.000 2.193 461 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 461 R C 1.331 177.313 176.300 -0.530 0.000 1.055 461 R CA 0.915 56.688 56.100 -0.545 0.000 0.995 461 R CB -0.697 28.994 30.300 -1.015 0.000 0.893 461 R HN 0.515 nan 8.270 nan 0.000 0.459 462 G N 0.880 109.488 108.800 -0.319 0.000 2.149 462 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.235 462 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.235 462 G C -0.662 174.263 174.900 0.041 0.000 1.018 462 G CA -0.260 44.754 45.100 -0.143 0.000 0.728 462 G HN 0.227 nan 8.290 nan 0.000 0.508 463 Y N 0.912 121.238 120.300 0.043 0.000 2.568 463 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 463 Y C 1.216 177.164 175.900 0.080 0.000 1.245 463 Y CA -1.026 57.149 58.100 0.125 0.000 1.667 463 Y CB -0.705 37.813 38.460 0.095 0.000 1.568 463 Y HN 0.438 nan 8.280 nan 0.000 0.471 464 N N 0.631 119.479 118.700 0.245 0.000 2.721 464 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 464 N C -2.308 173.241 175.510 0.065 0.000 1.072 464 N CA 0.386 53.507 53.050 0.118 0.000 0.710 464 N CB -0.821 37.709 38.487 0.072 0.000 0.993 464 N HN 0.366 nan 8.380 nan 0.000 0.547 465 P HA -0.181 nan 4.420 nan 0.000 0.216 465 P C 1.695 178.987 177.300 -0.013 0.000 1.150 465 P CA 1.788 64.884 63.100 -0.006 0.000 0.843 465 P CB -0.107 31.549 31.700 -0.074 0.000 0.787 466 G N -1.026 107.761 108.800 -0.023 0.000 2.422 466 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 466 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 466 G C 1.192 176.085 174.900 -0.012 0.000 1.140 466 G CA 0.601 45.684 45.100 -0.027 0.000 0.775 466 G HN 0.175 nan 8.290 nan 0.000 0.545 467 L N -0.287 120.935 121.223 -0.002 0.000 2.202 467 L HA 0.297 4.637 4.340 -0.000 0.000 0.205 467 L C 2.591 179.458 176.870 -0.005 0.000 1.083 467 L CA 0.860 55.692 54.840 -0.013 0.000 0.790 467 L CB -0.411 41.637 42.059 -0.019 0.000 0.942 467 L HN 0.140 nan 8.230 nan 0.000 0.452 468 L N -2.357 118.881 121.223 0.025 0.000 2.316 468 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 468 L C 2.084 179.034 176.870 0.133 0.000 1.070 468 L CA 0.111 54.987 54.840 0.061 0.000 0.820 468 L CB -0.202 41.881 42.059 0.040 0.000 0.992 468 L HN -0.014 nan 8.230 nan 0.000 0.466 469 V N -1.815 118.157 119.914 0.097 0.000 2.403 469 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 469 V C 0.143 176.348 176.094 0.186 0.000 1.041 469 V CA 0.765 63.125 62.300 0.100 0.000 1.051 469 V CB -0.148 31.702 31.823 0.045 0.000 0.704 469 V HN 0.381 nan 8.190 nan 0.000 0.472 470 H N -2.056 117.027 119.070 0.021 0.000 3.151 470 H HA 0.341 4.897 4.556 -0.000 0.000 0.333 470 H C 0.741 176.079 175.328 0.016 0.000 1.093 470 H CA -0.304 55.759 56.048 0.025 0.000 1.342 470 H CB 1.558 31.326 29.762 0.010 0.000 1.983 470 H HN -0.057 nan 8.280 nan 0.000 0.503 471 S N 2.021 117.478 115.700 -0.406 0.000 2.390 471 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 471 S C 0.737 175.211 174.600 -0.209 0.000 1.063 471 S CA 2.184 60.210 58.200 -0.291 0.000 1.108 471 S CB -0.365 62.657 63.200 -0.296 0.000 0.975 471 S HN 0.823 nan 8.310 nan 0.000 0.442 472 D N 0.090 120.328 120.400 -0.271 0.000 2.690 472 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 472 D C 0.367 176.714 176.300 0.079 0.000 1.218 472 D CA -0.054 53.933 54.000 -0.022 0.000 0.829 472 D CB 0.098 40.917 40.800 0.033 0.000 1.009 472 D HN 0.193 nan 8.370 nan 0.000 0.482 473 L N -0.678 120.504 121.223 -0.069 0.000 3.086 473 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 473 L C 1.824 178.458 176.870 -0.394 0.000 1.184 473 L CA 0.064 54.716 54.840 -0.313 0.000 1.002 473 L CB 0.142 42.110 42.059 -0.152 0.000 1.383 473 L HN 0.180 nan 8.230 nan 0.000 0.582 474 A N -0.518 122.212 122.820 -0.149 0.000 2.225 474 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 474 A C 1.739 179.308 177.584 -0.025 0.000 1.164 474 A CA 1.483 53.479 52.037 -0.068 0.000 0.710 474 A CB -0.941 18.057 19.000 -0.004 0.000 0.780 474 A HN 0.659 nan 8.150 nan 0.000 0.473 475 Y N -1.766 118.543 120.300 0.014 0.000 2.561 475 Y HA 0.363 4.913 4.550 -0.000 0.000 0.291 475 Y C 0.539 176.446 175.900 0.011 0.000 1.141 475 Y CA -0.284 57.823 58.100 0.012 0.000 1.303 475 Y CB -0.551 37.914 38.460 0.008 0.000 1.015 475 Y HN 0.088 nan 8.280 nan 0.000 0.547 476 L N 3.464 124.533 121.223 -0.257 0.000 2.422 476 L HA 0.238 4.578 4.340 -0.000 0.000 0.256 476 L C -0.499 176.332 176.870 -0.064 0.000 1.202 476 L CA -0.149 54.599 54.840 -0.154 0.000 1.119 476 L CB -0.027 41.856 42.059 -0.292 0.000 1.383 476 L HN 0.200 nan 8.230 nan 0.000 0.411 477 Q N 1.663 121.465 119.800 0.003 0.000 2.271 477 Q HA 0.353 4.693 4.340 -0.000 0.000 0.258 477 Q C 0.238 176.230 176.000 -0.014 0.000 0.936 477 Q CA -0.511 55.304 55.803 0.021 0.000 0.909 477 Q CB 2.175 30.947 28.738 0.057 0.000 1.253 477 Q HN 0.510 nan 8.270 nan 0.000 0.440 478 A N 3.611 126.402 122.820 -0.048 0.000 3.132 478 A HA -0.092 4.228 4.320 -0.000 0.000 0.288 478 A C 0.174 177.694 177.584 -0.107 0.000 1.959 478 A CA 0.429 52.376 52.037 -0.150 0.000 1.374 478 A CB -0.470 18.333 19.000 -0.329 0.000 0.918 478 A HN 0.406 nan 8.150 nan 0.000 0.594 479 E N 1.363 121.523 120.200 -0.066 0.000 2.232 479 E HA 0.283 4.633 4.350 -0.000 0.000 0.296 479 E C 1.202 177.774 176.600 -0.046 0.000 1.372 479 E CA 0.434 56.811 56.400 -0.038 0.000 1.527 479 E CB -0.239 29.453 29.700 -0.013 0.000 1.424 479 E HN 1.041 nan 8.360 nan 0.000 0.485 480 G N 1.158 109.922 108.800 -0.060 0.000 2.187 480 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 480 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 480 G C 0.666 175.532 174.900 -0.056 0.000 1.000 480 G CA 0.455 45.528 45.100 -0.046 0.000 0.718 480 G HN 0.856 nan 8.290 nan 0.000 0.519 481 G N -1.687 107.062 108.800 -0.084 0.000 2.441 481 G HA2 0.460 4.419 3.960 -0.000 0.000 0.233 481 G HA3 0.460 4.419 3.960 -0.000 0.000 0.233 481 G C 0.563 175.415 174.900 -0.079 0.000 1.703 481 G CA 0.560 45.605 45.100 -0.092 0.000 1.020 481 G HN 1.827 nan 8.290 nan 0.000 0.600 482 G N 0.930 109.672 108.800 -0.097 0.000 2.576 482 G HA2 0.446 4.405 3.960 -0.000 0.000 0.291 482 G HA3 0.446 4.405 3.960 -0.000 0.000 0.291 482 G C 0.386 175.257 174.900 -0.047 0.000 0.782 482 G CA 0.831 45.894 45.100 -0.062 0.000 1.886 482 G HN 1.159 nan 8.290 nan 0.000 0.493 483 D N -0.580 119.809 120.400 -0.018 0.000 3.187 483 D HA -0.169 4.471 4.640 -0.000 0.000 0.244 483 D C 1.255 177.539 176.300 -0.026 0.000 1.114 483 D CA 0.596 54.596 54.000 0.000 0.000 0.920 483 D CB -0.474 40.349 40.800 0.038 0.000 0.970 483 D HN 0.611 nan 8.370 nan 0.000 0.418 484 R N 0.479 120.959 120.500 -0.034 0.000 2.341 484 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 484 R C 0.139 176.420 176.300 -0.031 0.000 1.082 484 R CA 1.210 57.283 56.100 -0.044 0.000 1.017 484 R CB 0.280 30.556 30.300 -0.040 0.000 0.860 484 R HN 0.470 nan 8.270 nan 0.000 0.473 485 Q N 0.643 120.434 119.800 -0.016 0.000 2.337 485 Q HA 0.205 4.545 4.340 -0.000 0.000 0.264 485 Q C -1.578 174.425 176.000 0.004 0.000 1.007 485 Q CA -0.856 54.942 55.803 -0.008 0.000 0.727 485 Q CB 1.895 30.631 28.738 -0.004 0.000 1.256 485 Q HN 0.026 nan 8.270 nan 0.000 0.467 486 L N 2.470 123.693 121.223 0.000 0.000 2.455 486 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 486 L C 1.286 178.169 176.870 0.022 0.000 1.174 486 L CA 0.672 55.520 54.840 0.013 0.000 0.869 486 L CB 0.513 42.571 42.059 -0.001 0.000 1.130 486 L HN 0.655 nan 8.230 nan 0.000 0.474 487 T N -1.120 113.458 114.554 0.041 0.000 2.715 487 T HA 0.098 4.448 4.350 -0.000 0.000 0.320 487 T C 0.709 175.426 174.700 0.029 0.000 1.046 487 T CA -0.173 61.948 62.100 0.036 0.000 0.983 487 T CB 0.415 69.312 68.868 0.048 0.000 1.183 487 T HN 0.563 nan 8.240 nan 0.000 0.522 488 D N -1.171 119.244 120.400 0.025 0.000 2.271 488 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 488 D C 2.142 178.457 176.300 0.025 0.000 0.967 488 D CA 0.153 54.165 54.000 0.020 0.000 0.867 488 D CB -0.032 40.777 40.800 0.014 0.000 0.960 488 D HN 0.319 nan 8.370 nan 0.000 0.509 489 R N 1.045 121.566 120.500 0.036 0.000 2.193 489 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 489 R C 1.201 177.537 176.300 0.061 0.000 1.055 489 R CA 0.819 56.946 56.100 0.044 0.000 0.995 489 R CB 0.081 30.409 30.300 0.048 0.000 0.893 489 R HN 0.320 nan 8.270 nan 0.000 0.459 490 E N -0.100 120.142 120.200 0.071 0.000 2.158 490 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 490 E C 1.778 178.395 176.600 0.028 0.000 0.982 490 E CA 0.662 57.106 56.400 0.074 0.000 0.823 490 E CB 0.107 29.860 29.700 0.089 0.000 0.766 490 E HN 0.256 nan 8.360 nan 0.000 0.468 491 K N 0.772 121.182 120.400 0.018 0.000 2.211 491 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 491 K C 1.886 178.484 176.600 -0.004 0.000 1.050 491 K CA 0.749 57.036 56.287 -0.000 0.000 0.945 491 K CB 0.120 32.621 32.500 0.002 0.000 0.732 491 K HN 0.054 nan 8.250 nan 0.000 0.451 492 E N 0.848 121.052 120.200 0.005 0.000 2.112 492 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 492 E C 2.068 178.655 176.600 -0.022 0.000 0.979 492 E CA 0.613 57.013 56.400 0.000 0.000 0.814 492 E CB 0.022 29.727 29.700 0.009 0.000 0.762 492 E HN 0.222 nan 8.360 nan 0.000 0.460 493 I N 1.495 122.053 120.570 -0.020 0.000 2.226 493 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 493 I C 2.361 178.415 176.117 -0.106 0.000 1.100 493 I CA 0.917 62.175 61.300 -0.070 0.000 1.374 493 I CB -0.767 37.242 38.000 0.015 0.000 1.057 493 I HN 0.073 nan 8.210 nan 0.000 0.413 494 I N 0.648 121.182 120.570 -0.059 0.000 2.127 494 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 494 I C 2.649 178.718 176.117 -0.079 0.000 1.075 494 I CA 1.461 62.718 61.300 -0.071 0.000 1.334 494 I CB -1.245 36.718 38.000 -0.061 0.000 1.040 494 I HN 0.192 nan 8.210 nan 0.000 0.405 495 R N 0.532 121.005 120.500 -0.044 0.000 2.159 495 R HA -0.166 4.173 4.340 -0.000 0.000 0.237 495 R C 2.274 178.595 176.300 0.036 0.000 1.131 495 R CA 1.189 57.294 56.100 0.009 0.000 0.982 495 R CB -0.123 30.203 30.300 0.044 0.000 0.868 495 R HN 0.512 nan 8.270 nan 0.000 0.453 496 Q N -1.637 118.144 119.800 -0.032 0.000 2.331 496 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 496 Q C 1.801 177.746 176.000 -0.092 0.000 0.944 496 Q CA 0.981 56.751 55.803 -0.055 0.000 0.892 496 Q CB 0.349 29.024 28.738 -0.104 0.000 0.983 496 Q HN 0.346 nan 8.270 nan 0.000 0.482 497 A N 0.855 123.597 122.820 -0.130 0.000 1.943 497 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 497 A C 2.223 179.751 177.584 -0.094 0.000 1.181 497 A CA 1.020 52.974 52.037 -0.138 0.000 0.653 497 A CB -0.455 18.463 19.000 -0.137 0.000 0.833 497 A HN 0.322 nan 8.150 nan 0.000 0.451 498 A N -0.401 122.373 122.820 -0.076 0.000 1.865 498 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 498 A C 2.312 179.984 177.584 0.146 0.000 1.191 498 A CA 1.916 53.898 52.037 -0.091 0.000 0.623 498 A CB -1.235 17.567 19.000 -0.330 0.000 0.826 498 A HN 0.833 nan 8.150 nan 0.000 0.444 499 V N -0.555 119.572 119.914 0.356 0.000 2.407 499 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 499 V C 2.544 178.686 176.094 0.080 0.000 1.055 499 V CA 2.889 65.375 62.300 0.310 0.000 1.049 499 V CB -0.437 31.482 31.823 0.160 0.000 0.662 499 V HN 0.673 nan 8.190 nan 0.000 0.455 500 Q N -0.281 119.529 119.800 0.017 0.000 2.123 500 Q HA -0.153 4.187 4.340 -0.000 0.000 0.199 500 Q C 2.210 178.166 176.000 -0.073 0.000 0.966 500 Q CA 1.894 57.675 55.803 -0.036 0.000 0.845 500 Q CB -0.207 28.497 28.738 -0.057 0.000 0.907 500 Q HN 0.755 nan 8.270 nan 0.000 0.439 501 Q N -1.335 118.398 119.800 -0.111 0.000 2.389 501 Q HA -0.020 4.319 4.340 -0.000 0.000 0.204 501 Q C 1.472 177.409 176.000 -0.106 0.000 0.944 501 Q CA 1.375 57.066 55.803 -0.185 0.000 0.908 501 Q CB 0.438 28.999 28.738 -0.296 0.000 1.002 501 Q HN 0.518 nan 8.270 nan 0.000 0.493 502 T N -0.930 113.609 114.554 -0.026 0.000 3.067 502 T HA -0.046 4.303 4.350 -0.000 0.000 0.261 502 T C 1.556 176.252 174.700 -0.006 0.000 1.110 502 T CA 0.635 62.739 62.100 0.006 0.000 1.113 502 T CB -0.087 68.864 68.868 0.139 0.000 0.917 502 T HN 0.329 nan 8.240 nan 0.000 0.499 503 K N 0.943 121.333 120.400 -0.016 0.000 2.439 503 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 503 K C 0.617 177.206 176.600 -0.018 0.000 1.041 503 K CA 0.742 57.017 56.287 -0.019 0.000 0.970 503 K CB 0.291 32.777 32.500 -0.023 0.000 0.773 503 K HN 0.106 nan 8.250 nan 0.000 0.479 504 E N 1.048 121.231 120.200 -0.028 0.000 3.832 504 E HA 0.196 4.546 4.350 -0.000 0.000 0.250 504 E C -1.612 174.969 176.600 -0.031 0.000 1.215 504 E CA 0.006 56.394 56.400 -0.019 0.000 1.179 504 E CB 0.847 30.543 29.700 -0.008 0.000 1.270 504 E HN 0.294 nan 8.360 nan 0.000 0.405 505 M N 1.174 120.743 119.600 -0.051 0.000 2.227 505 M HA 0.304 4.784 4.480 -0.000 0.000 0.335 505 M C -0.830 175.438 176.300 -0.053 0.000 1.053 505 M CA -0.606 54.636 55.300 -0.097 0.000 0.973 505 M CB 1.229 33.706 32.600 -0.205 0.000 1.623 505 M HN -0.139 nan 8.290 nan 0.000 0.434 506 D N 4.506 124.902 120.400 -0.008 0.000 2.316 506 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 506 D C 0.378 176.738 176.300 0.101 0.000 1.171 506 D CA -0.153 53.881 54.000 0.056 0.000 0.856 506 D CB 1.115 41.960 40.800 0.074 0.000 1.090 506 D HN 0.603 nan 8.370 nan 0.000 0.476 507 L N 2.727 124.018 121.223 0.114 0.000 2.599 507 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 507 L C 1.634 178.664 176.870 0.267 0.000 1.141 507 L CA 0.770 55.711 54.840 0.168 0.000 0.877 507 L CB -0.015 42.215 42.059 0.286 0.000 1.009 507 L HN 0.266 nan 8.230 nan 0.000 0.447 508 S N -1.484 114.342 115.700 0.210 0.000 2.601 508 S HA 0.404 4.874 4.470 -0.000 0.000 0.244 508 S C -0.168 174.496 174.600 0.106 0.000 1.001 508 S CA -0.167 58.125 58.200 0.152 0.000 0.984 508 S CB 0.423 63.695 63.200 0.121 0.000 0.842 508 S HN -0.038 nan 8.310 nan 0.000 0.474 509 V N 0.507 120.510 119.914 0.149 0.000 3.000 509 V HA 0.632 4.752 4.120 -0.000 0.000 0.300 509 V C -0.759 175.310 176.094 -0.042 0.000 1.251 509 V CA -0.708 61.585 62.300 -0.011 0.000 0.972 509 V CB 1.971 33.704 31.823 -0.150 0.000 1.065 509 V HN 0.006 nan 8.190 nan 0.000 0.431 510 V N 3.817 123.662 119.914 -0.115 0.000 3.232 510 V HA 0.772 4.892 4.120 -0.000 0.000 0.303 510 V C -1.315 174.668 176.094 -0.185 0.000 1.311 510 V CA -0.641 61.492 62.300 -0.277 0.000 1.061 510 V CB 2.937 34.468 31.823 -0.488 0.000 1.085 510 V HN 0.971 nan 8.190 nan 0.000 0.447 511 R N 2.139 122.529 120.500 -0.183 0.000 2.774 511 R HA 0.679 5.019 4.340 -0.000 0.000 0.272 511 R C -1.702 174.492 176.300 -0.178 0.000 1.000 511 R CA -0.837 55.182 56.100 -0.134 0.000 0.906 511 R CB 2.148 32.392 30.300 -0.094 0.000 1.227 511 R HN 0.519 nan 8.270 nan 0.000 0.468 512 L N 1.833 122.949 121.223 -0.180 0.000 2.343 512 L HA 0.603 4.942 4.340 -0.000 0.000 0.275 512 L C -0.283 176.373 176.870 -0.357 0.000 1.056 512 L CA -0.668 53.954 54.840 -0.363 0.000 0.804 512 L CB 1.545 43.309 42.059 -0.493 0.000 1.203 512 L HN 0.496 nan 8.230 nan 0.000 0.440 513 M N 2.676 121.968 119.600 -0.513 0.000 2.204 513 M HA 0.498 4.978 4.480 -0.000 0.000 0.293 513 M C -1.717 174.294 176.300 -0.482 0.000 0.994 513 M CA -0.304 54.801 55.300 -0.325 0.000 0.925 513 M CB 1.431 33.919 32.600 -0.186 0.000 1.577 513 M HN 0.255 nan 8.290 nan 0.000 0.439 514 F N 1.891 121.730 119.950 -0.185 0.000 2.425 514 F HA 0.730 5.257 4.527 -0.000 0.000 0.331 514 F C 0.189 175.872 175.800 -0.195 0.000 1.085 514 F CA -0.468 57.409 58.000 -0.206 0.000 1.028 514 F CB 2.119 41.013 39.000 -0.176 0.000 1.177 514 F HN 0.392 nan 8.300 nan 0.000 0.487 515 T N 1.507 116.014 114.554 -0.079 0.000 2.952 515 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 515 T C -1.098 173.392 174.700 -0.349 0.000 1.064 515 T CA -0.774 61.175 62.100 -0.253 0.000 1.008 515 T CB 1.727 70.382 68.868 -0.354 0.000 1.078 515 T HN 0.754 nan 8.240 nan 0.000 0.459 516 A N 2.499 125.077 122.820 -0.403 0.000 2.342 516 A HA 0.879 5.199 4.320 -0.000 0.000 0.323 516 A C -1.384 175.921 177.584 -0.466 0.000 1.125 516 A CA -0.581 51.262 52.037 -0.324 0.000 0.785 516 A CB 0.535 19.444 19.000 -0.151 0.000 1.221 516 A HN 0.655 nan 8.150 nan 0.000 0.463 517 F N 1.682 121.656 119.950 0.041 0.000 2.467 517 F HA 0.574 5.101 4.527 -0.000 0.000 0.336 517 F C -0.037 175.845 175.800 0.137 0.000 1.123 517 F CA -0.561 57.495 58.000 0.092 0.000 0.964 517 F CB 1.790 40.889 39.000 0.166 0.000 1.136 517 F HN 0.363 nan 8.300 nan 0.000 0.447 518 L N 5.364 126.707 121.223 0.200 0.000 2.325 518 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 518 L C -2.257 174.608 176.870 -0.009 0.000 1.023 518 L CA -2.296 52.554 54.840 0.016 0.000 0.811 518 L CB 1.918 43.778 42.059 -0.332 0.000 1.249 518 L HN 0.333 nan 8.230 nan 0.000 0.431 519 P HA -0.019 nan 4.420 nan 0.000 0.265 519 P C -1.313 175.887 177.300 -0.167 0.000 1.193 519 P CA -0.129 62.732 63.100 -0.399 0.000 0.765 519 P CB 0.665 32.036 31.700 -0.547 0.000 0.823 520 D N 1.485 121.797 120.400 -0.147 0.000 2.475 520 D HA 0.032 4.672 4.640 -0.000 0.000 0.286 520 D C 1.494 177.755 176.300 -0.065 0.000 1.205 520 D CA -0.380 53.577 54.000 -0.071 0.000 1.092 520 D CB -0.770 40.002 40.800 -0.047 0.000 1.147 520 D HN 0.294 nan 8.370 nan 0.000 0.575 521 S N -1.229 114.447 115.700 -0.039 0.000 2.368 521 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 521 S C 1.988 176.564 174.600 -0.040 0.000 1.030 521 S CA 2.021 60.203 58.200 -0.031 0.000 0.999 521 S CB -1.596 61.593 63.200 -0.018 0.000 0.844 521 S HN 0.759 nan 8.310 nan 0.000 0.459 522 T N -1.994 112.533 114.554 -0.045 0.000 2.951 522 T HA 0.379 4.729 4.350 -0.000 0.000 0.268 522 T C 1.721 176.382 174.700 -0.066 0.000 1.073 522 T CA 1.396 63.470 62.100 -0.044 0.000 1.134 522 T CB -0.521 68.327 68.868 -0.034 0.000 0.884 522 T HN 1.239 nan 8.240 nan 0.000 0.479 523 G N 0.159 108.891 108.800 -0.114 0.000 2.255 523 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.196 523 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.196 523 G C 0.208 174.928 174.900 -0.300 0.000 0.998 523 G CA -0.033 44.953 45.100 -0.189 0.000 0.656 523 G HN 0.668 nan 8.290 nan 0.000 0.490 524 S N 1.379 116.977 115.700 -0.170 0.000 2.488 524 S HA 0.492 4.962 4.470 -0.000 0.000 0.278 524 S C 0.155 174.681 174.600 -0.123 0.000 1.259 524 S CA -0.300 57.848 58.200 -0.087 0.000 1.061 524 S CB 0.035 63.223 63.200 -0.020 0.000 0.910 524 S HN 0.283 nan 8.310 nan 0.000 0.491 525 F N 2.995 122.944 119.950 -0.001 0.000 2.531 525 F HA 0.115 4.641 4.527 -0.001 0.000 0.340 525 F C 1.900 177.660 175.800 -0.066 0.000 1.247 525 F CA -0.301 57.713 58.000 0.024 0.000 1.027 525 F CB -0.736 38.308 39.000 0.072 0.000 1.241 525 F HN 0.671 nan 8.300 nan 0.000 0.622 526 T N -1.514 113.087 114.554 0.078 0.000 2.986 526 T HA 0.180 4.529 4.350 -0.000 0.000 0.264 526 T C 0.776 175.583 174.700 0.179 0.000 0.964 526 T CA -0.458 61.654 62.100 0.021 0.000 0.895 526 T CB 0.106 68.966 68.868 -0.014 0.000 1.163 526 T HN 0.293 nan 8.240 nan 0.000 0.517 527 R N 2.405 123.020 120.500 0.193 0.000 2.291 527 R HA 0.351 4.691 4.340 -0.000 0.000 0.333 527 R C -0.025 176.429 176.300 0.257 0.000 1.082 527 R CA -0.283 55.915 56.100 0.164 0.000 0.948 527 R CB 0.628 30.958 30.300 0.049 0.000 1.009 527 R HN 0.307 nan 8.270 nan 0.000 0.460 528 R N 4.273 124.927 120.500 0.257 0.000 2.308 528 R HA 0.274 4.613 4.340 -0.000 0.000 0.305 528 R C -0.514 175.767 176.300 -0.032 0.000 1.053 528 R CA -0.372 55.786 56.100 0.097 0.000 0.957 528 R CB 0.622 31.045 30.300 0.205 0.000 1.022 528 R HN 0.460 nan 8.270 nan 0.000 0.461 529 L N 2.712 123.855 121.223 -0.133 0.000 2.344 529 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 529 L C 0.456 177.281 176.870 -0.076 0.000 1.035 529 L CA -0.990 53.801 54.840 -0.081 0.000 0.807 529 L CB 1.511 43.518 42.059 -0.088 0.000 1.237 529 L HN 0.555 nan 8.230 nan 0.000 0.442 530 E N 3.969 124.155 120.200 -0.023 0.000 2.905 530 E HA -0.032 4.318 4.350 -0.000 0.000 0.240 530 E C -2.103 174.478 176.600 -0.031 0.000 0.990 530 E CA -0.753 55.637 56.400 -0.017 0.000 0.954 530 E CB 0.169 29.875 29.700 0.009 0.000 0.908 530 E HN 0.246 nan 8.360 nan 0.000 0.532 531 P HA 0.070 nan 4.420 nan 0.000 0.272 531 P C -0.401 176.896 177.300 -0.006 0.000 1.230 531 P CA -0.239 62.829 63.100 -0.053 0.000 0.788 531 P CB 1.173 32.827 31.700 -0.078 0.000 0.949 532 V N 2.543 122.478 119.914 0.034 0.000 2.735 532 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 532 V C -0.377 175.785 176.094 0.114 0.000 1.061 532 V CA -0.913 61.422 62.300 0.058 0.000 0.913 532 V CB 2.178 34.031 31.823 0.049 0.000 1.005 532 V HN 0.456 nan 8.190 nan 0.000 0.428 533 V N 3.741 123.698 119.914 0.072 0.000 2.713 533 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 533 V C 0.267 176.417 176.094 0.094 0.000 1.052 533 V CA 0.136 62.475 62.300 0.065 0.000 0.967 533 V CB 1.294 33.121 31.823 0.006 0.000 1.019 533 V HN 1.155 nan 8.190 nan 0.000 0.459 534 S N 1.628 117.392 115.700 0.108 0.000 2.694 534 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 534 S C -0.232 174.398 174.600 0.051 0.000 1.152 534 S CA -0.638 57.628 58.200 0.111 0.000 1.010 534 S CB 1.010 64.308 63.200 0.164 0.000 1.104 534 S HN 0.816 nan 8.310 nan 0.000 0.547 535 D N 0.870 121.303 120.400 0.055 0.000 2.360 535 D HA 0.543 5.183 4.640 -0.000 0.000 0.242 535 D C 0.249 176.564 176.300 0.025 0.000 1.184 535 D CA 0.130 54.159 54.000 0.049 0.000 0.930 535 D CB 0.675 41.517 40.800 0.071 0.000 1.161 535 D HN 0.830 nan 8.370 nan 0.000 0.447 536 A N 1.041 123.863 122.820 0.004 0.000 2.371 536 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 536 A C 0.087 177.594 177.584 -0.128 0.000 1.089 536 A CA -0.290 51.673 52.037 -0.123 0.000 0.794 536 A CB 0.180 19.029 19.000 -0.253 0.000 1.029 536 A HN 0.512 nan 8.150 nan 0.000 0.488 537 I N 0.846 121.313 120.570 -0.173 0.000 2.493 537 I HA 0.360 4.529 4.170 -0.000 0.000 0.298 537 I C -1.284 174.778 176.117 -0.092 0.000 0.998 537 I CA -0.354 60.969 61.300 0.039 0.000 1.137 537 I CB 1.598 39.720 38.000 0.204 0.000 1.310 537 I HN 0.639 nan 8.210 nan 0.000 0.445 538 Y N 2.781 123.142 120.300 0.101 0.000 2.331 538 Y HA 0.239 4.789 4.550 -0.000 0.000 0.334 538 Y C -0.047 175.689 175.900 -0.273 0.000 0.960 538 Y CA -1.103 56.973 58.100 -0.040 0.000 1.130 538 Y CB 1.217 39.663 38.460 -0.024 0.000 1.164 538 Y HN 0.496 nan 8.280 nan 0.000 0.458 539 D N 1.547 121.585 120.400 -0.604 0.000 2.472 539 D HA -0.059 4.581 4.640 -0.000 0.000 0.248 539 D C 1.125 177.198 176.300 -0.379 0.000 1.174 539 D CA 0.502 53.864 54.000 -1.064 0.000 0.883 539 D CB 1.062 41.076 40.800 -1.310 0.000 1.149 539 D HN 0.555 nan 8.370 nan 0.000 0.488 540 S N 3.145 118.676 115.700 -0.282 0.000 2.595 540 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 540 S C 1.511 176.053 174.600 -0.097 0.000 0.974 540 S CA 0.488 58.614 58.200 -0.125 0.000 0.942 540 S CB -0.106 63.050 63.200 -0.073 0.000 0.766 540 S HN 0.582 nan 8.310 nan 0.000 0.536 541 K N 1.075 121.405 120.400 -0.117 0.000 2.284 541 K HA 0.368 4.688 4.320 -0.000 0.000 0.198 541 K C 0.739 177.331 176.600 -0.014 0.000 1.048 541 K CA 0.437 56.697 56.287 -0.045 0.000 0.987 541 K CB -0.141 32.348 32.500 -0.019 0.000 0.800 541 K HN 0.437 nan 8.250 nan 0.000 0.486 542 A N 2.401 125.209 122.820 -0.021 0.000 2.545 542 A HA 0.096 4.416 4.320 -0.000 0.000 0.253 542 A C -1.938 175.654 177.584 0.012 0.000 1.074 542 A CA -1.020 51.026 52.037 0.015 0.000 0.760 542 A CB 0.124 19.139 19.000 0.026 0.000 1.005 542 A HN 0.150 nan 8.150 nan 0.000 0.506 543 P HA -0.173 nan 4.420 nan 0.000 0.216 543 P C 0.773 178.078 177.300 0.008 0.000 1.150 543 P CA 1.543 64.650 63.100 0.012 0.000 0.843 543 P CB -0.019 31.685 31.700 0.006 0.000 0.787 544 N N -0.982 117.728 118.700 0.015 0.000 2.441 544 N HA 0.154 4.893 4.740 -0.000 0.000 0.225 544 N C 0.590 176.102 175.510 0.002 0.000 1.208 544 N CA 0.548 53.605 53.050 0.012 0.000 0.847 544 N CB -0.116 38.388 38.487 0.028 0.000 1.121 544 N HN 0.076 nan 8.380 nan 0.000 0.479 545 A N -0.742 122.073 122.820 -0.009 0.000 2.654 545 A HA 0.092 4.412 4.320 -0.000 0.000 0.203 545 A C 0.406 177.969 177.584 -0.036 0.000 1.306 545 A CA -0.117 51.900 52.037 -0.034 0.000 1.041 545 A CB -0.575 18.431 19.000 0.010 0.000 1.217 545 A HN 0.342 nan 8.150 nan 0.000 0.510 546 S N 1.607 117.297 115.700 -0.018 0.000 2.580 546 S HA 0.388 4.858 4.470 -0.000 0.000 0.274 546 S C 0.145 174.739 174.600 -0.011 0.000 1.329 546 S CA -0.015 58.179 58.200 -0.010 0.000 1.036 546 S CB -0.010 63.197 63.200 0.011 0.000 0.919 546 S HN 0.697 nan 8.310 nan 0.000 0.515 547 N N 2.224 120.919 118.700 -0.009 0.000 2.293 547 N HA 0.080 4.819 4.740 -0.000 0.000 0.253 547 N C -0.757 174.751 175.510 -0.003 0.000 1.248 547 N CA 0.015 53.058 53.050 -0.010 0.000 0.845 547 N CB -0.217 38.267 38.487 -0.005 0.000 1.073 547 N HN 0.649 nan 8.380 nan 0.000 0.464 548 L N 0.874 122.089 121.223 -0.013 0.000 2.309 548 L HA 0.509 4.848 4.340 -0.000 0.000 0.282 548 L C 0.434 177.297 176.870 -0.011 0.000 1.036 548 L CA -0.662 54.173 54.840 -0.009 0.000 0.806 548 L CB 1.226 43.272 42.059 -0.022 0.000 1.220 548 L HN 0.729 nan 8.230 nan 0.000 0.429 549 K N 2.686 123.084 120.400 -0.004 0.000 2.557 549 K HA 0.495 4.815 4.320 -0.000 0.000 0.261 549 K C -1.794 174.804 176.600 -0.003 0.000 0.932 549 K CA -0.730 55.552 56.287 -0.007 0.000 0.829 549 K CB 1.883 34.380 32.500 -0.004 0.000 1.358 549 K HN 0.327 nan 8.250 nan 0.000 0.430 550 I N 3.994 124.560 120.570 -0.006 0.000 2.315 550 I HA 0.141 4.310 4.170 -0.000 0.000 0.291 550 I C 0.960 177.087 176.117 0.017 0.000 1.006 550 I CA -0.283 61.020 61.300 0.005 0.000 1.265 550 I CB 1.384 39.385 38.000 0.002 0.000 1.387 550 I HN 0.479 nan 8.210 nan 0.000 0.475 551 V N 5.534 125.464 119.914 0.026 0.000 2.326 551 V HA 0.147 4.267 4.120 -0.000 0.000 0.238 551 V C 1.023 177.137 176.094 0.033 0.000 1.038 551 V CA 1.014 63.327 62.300 0.021 0.000 1.032 551 V CB -0.052 31.777 31.823 0.011 0.000 0.675 551 V HN 0.855 nan 8.190 nan 0.000 0.467 552 R N -0.953 119.577 120.500 0.050 0.000 2.869 552 R HA 0.706 5.046 4.340 -0.000 0.000 0.263 552 R C -1.591 174.763 176.300 0.091 0.000 1.066 552 R CA -0.592 55.543 56.100 0.059 0.000 0.960 552 R CB 1.842 32.171 30.300 0.048 0.000 1.221 552 R HN 0.230 nan 8.270 nan 0.000 0.474 553 M N 1.794 121.454 119.600 0.098 0.000 2.325 553 M HA 0.171 4.651 4.480 -0.000 0.000 0.285 553 M C -1.083 175.278 176.300 0.102 0.000 1.119 553 M CA -0.711 54.673 55.300 0.140 0.000 0.959 553 M CB 2.321 35.030 32.600 0.181 0.000 1.737 553 M HN 0.822 nan 8.290 nan 0.000 0.486 554 D N 1.089 121.547 120.400 0.097 0.000 2.338 554 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 554 D C -0.046 176.267 176.300 0.022 0.000 1.095 554 D CA 0.353 54.372 54.000 0.033 0.000 0.888 554 D CB 0.228 41.015 40.800 -0.022 0.000 0.899 554 D HN 0.364 nan 8.370 nan 0.000 0.525 555 R N -0.606 119.926 120.500 0.055 0.000 3.325 555 R HA 0.153 4.493 4.340 -0.000 0.000 0.296 555 R C -0.259 176.056 176.300 0.025 0.000 1.157 555 R CA 0.217 56.329 56.100 0.019 0.000 1.156 555 R CB -0.338 29.974 30.300 0.019 0.000 1.293 555 R HN -0.022 nan 8.270 nan 0.000 0.405 556 T N 0.095 114.607 114.554 -0.071 0.000 3.163 556 T HA 0.672 5.022 4.350 -0.000 0.000 0.252 556 T C 0.443 174.727 174.700 -0.694 0.000 1.056 556 T CA 0.396 62.407 62.100 -0.148 0.000 0.947 556 T CB 0.385 69.229 68.868 -0.040 0.000 1.016 556 T HN 0.465 nan 8.240 nan 0.000 0.554 557 A N -0.361 122.011 122.820 -0.747 0.000 2.556 557 A HA 0.968 5.288 4.320 -0.000 0.000 0.294 557 A C -0.140 177.004 177.584 -0.734 0.000 1.091 557 A CA -0.564 50.912 52.037 -0.934 0.000 0.704 557 A CB 1.574 20.409 19.000 -0.276 0.000 1.300 557 A HN 0.771 nan 8.150 nan 0.000 0.406 558 G N -1.278 107.066 108.800 -0.759 0.000 2.646 558 G HA2 0.526 4.485 3.960 -0.000 0.000 0.291 558 G HA3 0.526 4.485 3.960 -0.000 0.000 0.291 558 G C -0.643 173.633 174.900 -1.039 0.000 1.445 558 G CA 0.102 44.878 45.100 -0.539 0.000 0.814 558 G HN 1.601 nan 8.290 nan 0.000 0.495 559 C N 0.270 119.088 119.300 -0.802 0.000 2.649 559 C HA 0.421 4.881 4.460 -0.000 0.000 0.377 559 C C 2.285 177.223 174.990 -0.086 0.000 1.321 559 C CA 0.238 58.877 59.018 -0.632 0.000 2.368 559 C CB 0.442 28.084 27.740 -0.165 0.000 2.597 559 C HN 1.191 nan 8.230 nan 0.000 0.678 560 V N 2.083 121.945 119.914 -0.085 0.000 3.306 560 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 560 V C 1.897 177.944 176.094 -0.079 0.000 1.149 560 V CA 1.870 64.079 62.300 -0.152 0.000 1.143 560 V CB -1.724 30.003 31.823 -0.159 0.000 0.767 560 V HN 1.040 nan 8.190 nan 0.000 0.476 561 T N -1.868 112.677 114.554 -0.014 0.000 2.904 561 T HA 0.316 4.666 4.350 -0.000 0.000 0.267 561 T C 1.413 176.140 174.700 0.045 0.000 1.059 561 T CA 1.006 63.113 62.100 0.011 0.000 1.137 561 T CB -0.755 68.127 68.868 0.023 0.000 0.879 561 T HN 1.763 nan 8.240 nan 0.000 0.467 562 G N 0.148 108.998 108.800 0.083 0.000 2.796 562 G HA2 0.302 4.261 3.960 -0.000 0.000 0.226 562 G HA3 0.302 4.261 3.960 -0.000 0.000 0.226 562 G C 0.739 175.691 174.900 0.087 0.000 1.381 562 G CA 0.087 45.258 45.100 0.119 0.000 0.867 562 G HN 1.718 nan 8.290 nan 0.000 0.552 563 G N -1.520 107.338 108.800 0.096 0.000 2.194 563 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 563 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 563 G C 0.289 175.226 174.900 0.062 0.000 0.987 563 G CA 1.217 46.367 45.100 0.083 0.000 0.635 563 G HN 1.286 nan 8.290 nan 0.000 0.520 564 E N 1.023 121.256 120.200 0.054 0.000 2.384 564 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 564 E C 0.280 176.869 176.600 -0.018 0.000 1.012 564 E CA 0.004 56.422 56.400 0.030 0.000 0.901 564 E CB 0.812 30.534 29.700 0.038 0.000 0.967 564 E HN 0.509 nan 8.360 nan 0.000 0.435 565 E N 3.213 123.395 120.200 -0.030 0.000 2.200 565 E HA 0.282 4.631 4.350 -0.000 0.000 0.283 565 E C -1.106 175.414 176.600 -0.133 0.000 1.015 565 E CA -0.514 55.833 56.400 -0.088 0.000 0.819 565 E CB 0.588 30.293 29.700 0.007 0.000 1.081 565 E HN 0.267 nan 8.360 nan 0.000 0.397 566 I N 3.967 124.299 120.570 -0.398 0.000 2.689 566 I HA 0.247 4.416 4.170 -0.000 0.000 0.299 566 I C -1.268 174.787 176.117 -0.104 0.000 1.059 566 I CA -0.651 60.472 61.300 -0.295 0.000 1.055 566 I CB 1.509 39.232 38.000 -0.462 0.000 1.243 566 I HN 0.504 nan 8.210 nan 0.000 0.425 567 Y N 5.442 125.688 120.300 -0.090 0.000 2.342 567 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 567 Y C -0.403 175.563 175.900 0.110 0.000 0.965 567 Y CA -0.586 57.525 58.100 0.019 0.000 1.159 567 Y CB 1.514 39.979 38.460 0.007 0.000 1.157 567 Y HN 0.352 nan 8.280 nan 0.000 0.486 568 L N 5.407 126.801 121.223 0.285 0.000 2.333 568 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 568 L C -1.555 175.406 176.870 0.152 0.000 1.004 568 L CA -0.555 54.427 54.840 0.237 0.000 0.820 568 L CB 0.864 43.086 42.059 0.272 0.000 1.247 568 L HN 0.514 nan 8.230 nan 0.000 0.416 569 L N 5.320 126.625 121.223 0.137 0.000 2.325 569 L HA 0.660 4.999 4.340 -0.000 0.000 0.279 569 L C -0.150 176.775 176.870 0.092 0.000 1.054 569 L CA -0.675 54.239 54.840 0.123 0.000 0.804 569 L CB 1.441 43.566 42.059 0.110 0.000 1.200 569 L HN 0.852 nan 8.230 nan 0.000 0.436 570 C N -0.773 118.595 119.300 0.114 0.000 3.311 570 C HA 0.661 5.121 4.460 -0.000 0.000 0.366 570 C C -0.675 174.398 174.990 0.138 0.000 1.694 570 C CA -0.998 58.077 59.018 0.095 0.000 1.244 570 C CB 1.497 29.281 27.740 0.073 0.000 2.038 570 C HN 0.754 nan 8.230 nan 0.000 0.436 571 D N 0.455 120.929 120.400 0.123 0.000 2.332 571 D HA 0.408 5.048 4.640 -0.000 0.000 0.252 571 D C -0.425 176.075 176.300 0.333 0.000 1.050 571 D CA -0.286 53.802 54.000 0.147 0.000 0.970 571 D CB 0.537 41.372 40.800 0.058 0.000 1.141 571 D HN 0.551 nan 8.370 nan 0.000 0.485 572 K N 0.979 121.700 120.400 0.534 0.000 2.472 572 K HA 0.011 4.331 4.320 -0.000 0.000 0.269 572 K C -0.974 175.696 176.600 0.118 0.000 1.056 572 K CA 0.417 56.934 56.287 0.384 0.000 1.158 572 K CB -0.680 32.001 32.500 0.301 0.000 0.821 572 K HN 0.375 nan 8.250 nan 0.000 0.486 573 V N 1.014 120.932 119.914 0.005 0.000 3.159 573 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 573 V C -0.749 175.312 176.094 -0.054 0.000 1.190 573 V CA -1.246 61.047 62.300 -0.011 0.000 1.037 573 V CB 1.975 33.797 31.823 -0.003 0.000 1.060 573 V HN 0.539 nan 8.190 nan 0.000 0.437 574 Q N 1.795 121.581 119.800 -0.024 0.000 2.331 574 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 574 Q C 1.263 177.267 176.000 0.006 0.000 0.957 574 Q CA -0.084 55.706 55.803 -0.023 0.000 0.923 574 Q CB 1.769 30.501 28.738 -0.010 0.000 1.212 574 Q HN 0.883 nan 8.270 nan 0.000 0.443 575 K N 2.573 122.973 120.400 0.000 0.000 2.089 575 K HA -0.242 4.077 4.320 -0.000 0.000 0.210 575 K C 0.023 176.662 176.600 0.065 0.000 1.048 575 K CA 1.964 58.282 56.287 0.053 0.000 0.926 575 K CB 0.051 32.569 32.500 0.031 0.000 0.714 575 K HN 0.528 nan 8.250 nan 0.000 0.448 576 D N 0.669 121.082 120.400 0.021 0.000 2.347 576 D HA -0.068 4.571 4.640 -0.000 0.000 0.213 576 D C 0.273 176.573 176.300 -0.001 0.000 0.985 576 D CA 0.954 54.956 54.000 0.002 0.000 0.879 576 D CB 0.112 40.905 40.800 -0.011 0.000 0.919 576 D HN 0.382 nan 8.370 nan 0.000 0.526 577 D N 0.333 120.742 120.400 0.016 0.000 2.696 577 D HA 0.202 4.842 4.640 -0.000 0.000 0.269 577 D C -0.518 175.802 176.300 0.032 0.000 1.319 577 D CA -0.230 53.776 54.000 0.010 0.000 0.826 577 D CB 0.251 41.052 40.800 0.002 0.000 1.086 577 D HN 0.021 nan 8.370 nan 0.000 0.481 578 I N 0.472 121.091 120.570 0.082 0.000 2.769 578 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 578 I C -1.694 174.593 176.117 0.283 0.000 1.128 578 I CA -0.580 60.801 61.300 0.135 0.000 1.031 578 I CB 1.725 39.799 38.000 0.124 0.000 1.235 578 I HN -0.043 nan 8.210 nan 0.000 0.423 579 Q N 5.971 125.910 119.800 0.232 0.000 2.456 579 Q HA 0.554 4.894 4.340 -0.000 0.000 0.284 579 Q C -1.655 174.456 176.000 0.183 0.000 1.061 579 Q CA -0.879 55.133 55.803 0.348 0.000 0.799 579 Q CB 2.782 31.667 28.738 0.245 0.000 1.445 579 Q HN 0.428 nan 8.270 nan 0.000 0.411 580 I N 1.482 122.150 120.570 0.162 0.000 2.307 580 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 580 I C -0.394 175.573 176.117 -0.250 0.000 1.021 580 I CA -0.192 60.966 61.300 -0.237 0.000 1.224 580 I CB 1.139 38.759 38.000 -0.634 0.000 1.376 580 I HN 0.471 nan 8.210 nan 0.000 0.470 581 R N 6.097 126.360 120.500 -0.395 0.000 2.338 581 R HA 0.598 4.937 4.340 -0.000 0.000 0.317 581 R C -1.473 174.464 176.300 -0.606 0.000 0.968 581 R CA -0.473 55.251 56.100 -0.627 0.000 0.849 581 R CB 0.831 30.894 30.300 -0.396 0.000 1.128 581 R HN 0.305 nan 8.270 nan 0.000 0.448 582 F N 4.651 124.346 119.950 -0.425 0.000 2.458 582 F HA 0.468 4.995 4.527 -0.000 0.000 0.330 582 F C -0.403 175.316 175.800 -0.135 0.000 1.082 582 F CA -0.311 57.562 58.000 -0.211 0.000 0.995 582 F CB 1.448 40.399 39.000 -0.081 0.000 1.170 582 F HN 0.493 nan 8.300 nan 0.000 0.478 583 Y N -0.227 120.236 120.300 0.271 0.000 2.620 583 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 583 Y C -1.739 174.439 175.900 0.465 0.000 1.173 583 Y CA -1.709 56.553 58.100 0.271 0.000 1.076 583 Y CB 1.162 39.654 38.460 0.054 0.000 1.336 583 Y HN 0.661 nan 8.280 nan 0.000 0.459 584 E N 1.995 122.610 120.200 0.691 0.000 2.308 584 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 584 E C -1.543 175.326 176.600 0.449 0.000 0.890 584 E CA -0.897 55.799 56.400 0.493 0.000 0.754 584 E CB 2.168 32.090 29.700 0.370 0.000 1.207 584 E HN 0.744 nan 8.360 nan 0.000 0.426 585 E N 2.612 123.040 120.200 0.380 0.000 2.415 585 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 585 E C -0.694 176.026 176.600 0.201 0.000 0.995 585 E CA 0.300 56.864 56.400 0.273 0.000 0.915 585 E CB 0.859 30.705 29.700 0.244 0.000 0.951 585 E HN 0.464 nan 8.360 nan 0.000 0.449 586 E N 2.389 122.688 120.200 0.165 0.000 2.302 586 E HA 0.166 4.516 4.350 -0.000 0.000 0.255 586 E C 0.302 176.957 176.600 0.091 0.000 1.099 586 E CA -0.387 56.086 56.400 0.123 0.000 0.929 586 E CB 1.000 30.769 29.700 0.115 0.000 1.203 586 E HN 0.644 nan 8.360 nan 0.000 0.459 587 E N 0.352 120.593 120.200 0.067 0.000 2.028 587 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 587 E C 1.211 177.841 176.600 0.050 0.000 0.988 587 E CA 1.863 58.295 56.400 0.053 0.000 0.799 587 E CB -0.174 29.549 29.700 0.038 0.000 0.755 587 E HN 0.546 nan 8.360 nan 0.000 0.447 588 N N -0.765 117.963 118.700 0.047 0.000 2.519 588 N HA -0.027 4.712 4.740 -0.000 0.000 0.186 588 N C 1.258 176.796 175.510 0.046 0.000 1.062 588 N CA 1.346 54.421 53.050 0.042 0.000 0.910 588 N CB -0.057 38.453 38.487 0.038 0.000 0.958 588 N HN 0.328 nan 8.380 nan 0.000 0.445 589 G N -2.290 106.544 108.800 0.058 0.000 2.238 589 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.217 589 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.217 589 G C 0.463 175.402 174.900 0.065 0.000 0.996 589 G CA -0.003 45.132 45.100 0.059 0.000 0.632 589 G HN 0.786 nan 8.290 nan 0.000 0.503 590 G N -0.916 107.925 108.800 0.068 0.000 2.516 590 G HA2 0.615 4.575 3.960 -0.000 0.000 0.276 590 G HA3 0.615 4.575 3.960 -0.000 0.000 0.276 590 G C -0.311 174.654 174.900 0.107 0.000 1.390 590 G CA 0.408 45.551 45.100 0.072 0.000 1.050 590 G HN 1.339 nan 8.290 nan 0.000 0.519 591 V N -1.033 118.951 119.914 0.116 0.000 2.971 591 V HA 0.595 4.714 4.120 -0.000 0.000 0.309 591 V C -1.734 174.491 176.094 0.217 0.000 1.130 591 V CA -1.061 61.348 62.300 0.181 0.000 0.964 591 V CB 2.010 33.915 31.823 0.137 0.000 1.029 591 V HN 0.831 nan 8.190 nan 0.000 0.427 592 W N 5.353 126.725 121.300 0.121 0.000 2.316 592 W HA 0.583 5.243 4.660 -0.000 0.000 0.311 592 W C -0.173 176.430 176.519 0.140 0.000 1.217 592 W CA -0.086 57.312 57.345 0.089 0.000 1.199 592 W CB 0.812 30.298 29.460 0.044 0.000 1.202 592 W HN 0.707 nan 8.180 nan 0.000 0.528 593 E N 3.861 123.583 120.200 -0.796 0.000 2.171 593 E HA 0.616 4.966 4.350 -0.000 0.000 0.271 593 E C -0.607 175.218 176.600 -1.292 0.000 0.916 593 E CA -0.841 55.065 56.400 -0.823 0.000 0.774 593 E CB 1.331 30.877 29.700 -0.256 0.000 1.128 593 E HN 0.698 nan 8.360 nan 0.000 0.403 594 G N 3.318 111.357 108.800 -1.268 0.000 2.719 594 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 594 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 594 G C -1.518 173.105 174.900 -0.462 0.000 1.433 594 G CA -0.510 44.140 45.100 -0.751 0.000 1.034 594 G HN 0.329 nan 8.290 nan 0.000 0.517 595 F N 1.012 121.021 119.950 0.098 0.000 2.480 595 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 595 F C 1.029 177.001 175.800 0.287 0.000 1.091 595 F CA -0.719 57.386 58.000 0.175 0.000 0.972 595 F CB 2.255 41.293 39.000 0.063 0.000 1.150 595 F HN 0.624 nan 8.300 nan 0.000 0.467 596 G N 0.697 109.794 108.800 0.494 0.000 2.441 596 G HA2 0.234 4.194 3.960 -0.000 0.000 0.243 596 G HA3 0.234 4.194 3.960 -0.000 0.000 0.243 596 G C -1.039 174.185 174.900 0.540 0.000 1.281 596 G CA -0.328 45.107 45.100 0.557 0.000 0.854 596 G HN 0.669 nan 8.290 nan 0.000 0.560 597 D N 1.348 122.043 120.400 0.492 0.000 2.428 597 D HA 0.484 5.123 4.640 -0.000 0.000 0.221 597 D C -0.411 176.131 176.300 0.404 0.000 1.123 597 D CA -0.579 53.617 54.000 0.326 0.000 0.869 597 D CB -0.139 40.799 40.800 0.230 0.000 1.032 597 D HN 0.289 nan 8.370 nan 0.000 0.506 598 F N 1.207 121.246 119.950 0.149 0.000 2.641 598 F HA 0.541 5.068 4.527 -0.000 0.000 0.308 598 F C -1.040 174.800 175.800 0.067 0.000 1.105 598 F CA -1.177 56.896 58.000 0.122 0.000 0.964 598 F CB 1.012 40.108 39.000 0.160 0.000 1.294 598 F HN 0.105 nan 8.300 nan 0.000 0.442 599 S N 2.301 118.036 115.700 0.059 0.000 2.608 599 S HA 0.565 5.035 4.470 -0.000 0.000 0.291 599 S C -2.122 172.536 174.600 0.097 0.000 1.146 599 S CA -1.642 56.536 58.200 -0.037 0.000 1.043 599 S CB 1.576 64.778 63.200 0.004 0.000 1.037 599 S HN 0.543 nan 8.310 nan 0.000 0.520 600 P HA -0.097 nan 4.420 nan 0.000 0.225 600 P C 1.089 178.439 177.300 0.082 0.000 1.141 600 P CA 1.465 64.609 63.100 0.074 0.000 0.774 600 P CB -0.171 31.535 31.700 0.011 0.000 0.760 601 T N -6.411 108.192 114.554 0.082 0.000 3.057 601 T HA 0.027 4.376 4.350 -0.000 0.000 0.254 601 T C 1.129 175.883 174.700 0.090 0.000 1.094 601 T CA 0.404 62.546 62.100 0.069 0.000 1.088 601 T CB -0.545 68.353 68.868 0.051 0.000 0.934 601 T HN -0.006 nan 8.240 nan 0.000 0.497 602 D N 1.307 121.789 120.400 0.136 0.000 2.347 602 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 602 D C 0.186 176.542 176.300 0.093 0.000 0.976 602 D CA 0.241 54.314 54.000 0.122 0.000 0.884 602 D CB 0.044 40.966 40.800 0.204 0.000 0.915 602 D HN 0.274 nan 8.370 nan 0.000 0.526 603 V N 1.811 121.795 119.914 0.118 0.000 2.338 603 V HA 0.031 4.151 4.120 -0.000 0.000 0.255 603 V C -0.198 175.927 176.094 0.052 0.000 1.082 603 V CA -0.427 61.912 62.300 0.065 0.000 0.951 603 V CB -0.223 31.645 31.823 0.075 0.000 1.102 603 V HN 0.197 nan 8.190 nan 0.000 0.489 604 H N 6.793 125.840 119.070 -0.038 0.000 2.878 604 H HA 0.239 4.795 4.556 -0.000 0.000 0.290 604 H C 0.887 176.180 175.328 -0.058 0.000 1.065 604 H CA -0.299 55.730 56.048 -0.032 0.000 1.477 604 H CB 0.125 29.880 29.762 -0.012 0.000 1.484 604 H HN 0.548 nan 8.280 nan 0.000 0.504 605 R N 4.540 124.687 120.500 -0.588 0.000 3.034 605 R HA -0.311 4.028 4.340 -0.000 0.000 0.237 605 R C 0.149 176.104 176.300 -0.575 0.000 0.861 605 R CA 0.957 56.739 56.100 -0.529 0.000 0.588 605 R CB -1.924 28.022 30.300 -0.590 0.000 1.035 605 R HN 0.920 nan 8.270 nan 0.000 0.488 606 Q N -2.460 117.043 119.800 -0.496 0.000 2.200 606 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 606 Q C 0.371 176.010 176.000 -0.601 0.000 0.763 606 Q CA 2.317 57.767 55.803 -0.588 0.000 1.426 606 Q CB -1.234 27.048 28.738 -0.760 0.000 1.913 606 Q HN 0.606 nan 8.270 nan 0.000 0.608 607 F N -1.886 118.059 119.950 -0.009 0.000 2.682 607 F HA 0.674 5.200 4.527 -0.000 0.000 0.308 607 F C 0.872 176.700 175.800 0.047 0.000 1.093 607 F CA -0.065 57.947 58.000 0.019 0.000 1.244 607 F CB 0.544 39.560 39.000 0.027 0.000 1.052 607 F HN 0.136 nan 8.300 nan 0.000 0.573 608 A N -0.121 122.813 122.820 0.189 0.000 2.588 608 A HA 0.839 5.159 4.320 -0.000 0.000 0.290 608 A C -1.586 176.024 177.584 0.044 0.000 1.136 608 A CA -0.528 51.592 52.037 0.137 0.000 0.681 608 A CB 1.458 20.565 19.000 0.179 0.000 1.282 608 A HN 0.012 nan 8.150 nan 0.000 0.421 609 I N 0.448 121.017 120.570 -0.002 0.000 2.627 609 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 609 I C -1.209 174.886 176.117 -0.037 0.000 1.202 609 I CA -0.629 60.622 61.300 -0.081 0.000 1.050 609 I CB 2.309 40.146 38.000 -0.271 0.000 1.264 609 I HN 0.351 nan 8.210 nan 0.000 0.429 610 V N 7.023 126.865 119.914 -0.121 0.000 2.368 610 V HA 0.443 4.562 4.120 -0.000 0.000 0.266 610 V C -0.286 175.855 176.094 0.077 0.000 1.045 610 V CA -0.278 61.900 62.300 -0.204 0.000 0.899 610 V CB 0.232 31.814 31.823 -0.403 0.000 1.006 610 V HN 0.549 nan 8.190 nan 0.000 0.470 611 F N 2.867 122.808 119.950 -0.015 0.000 2.706 611 F HA 0.885 5.411 4.527 -0.000 0.000 0.328 611 F C -0.664 175.225 175.800 0.148 0.000 1.123 611 F CA -1.812 56.252 58.000 0.106 0.000 0.978 611 F CB 1.827 40.882 39.000 0.093 0.000 1.404 611 F HN 0.144 nan 8.300 nan 0.000 0.497 612 K N 0.790 121.330 120.400 0.233 0.000 2.345 612 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 612 K C -0.818 175.964 176.600 0.303 0.000 0.934 612 K CA -0.940 55.417 56.287 0.117 0.000 0.801 612 K CB 2.108 34.687 32.500 0.132 0.000 1.137 612 K HN 0.735 nan 8.250 nan 0.000 0.424 613 T N 4.462 119.122 114.554 0.176 0.000 2.906 613 T HA 0.062 4.411 4.350 -0.000 0.000 0.320 613 T C -2.027 172.760 174.700 0.146 0.000 1.088 613 T CA -0.594 61.593 62.100 0.144 0.000 1.120 613 T CB 0.213 69.087 68.868 0.009 0.000 1.000 613 T HN 0.412 nan 8.240 nan 0.000 0.550 614 P HA 0.405 nan 4.420 nan 0.000 0.280 614 P C -0.910 176.509 177.300 0.199 0.000 1.272 614 P CA -0.843 62.371 63.100 0.191 0.000 0.819 614 P CB 0.822 32.665 31.700 0.238 0.000 1.122 615 K N 0.316 120.827 120.400 0.185 0.000 2.218 615 K HA 0.244 4.563 4.320 -0.000 0.000 0.276 615 K C 0.143 176.771 176.600 0.047 0.000 1.022 615 K CA -0.226 56.117 56.287 0.092 0.000 0.946 615 K CB -0.477 32.066 32.500 0.072 0.000 1.000 615 K HN 0.356 nan 8.250 nan 0.000 0.468 616 Y N 2.260 122.272 120.300 -0.480 0.000 2.296 616 Y HA -0.029 4.521 4.550 -0.000 0.000 0.343 616 Y C 1.522 177.003 175.900 -0.699 0.000 1.292 616 Y CA -0.365 57.154 58.100 -0.968 0.000 1.490 616 Y CB 0.789 38.481 38.460 -1.280 0.000 1.359 616 Y HN 0.722 nan 8.280 nan 0.000 0.599 617 K N 0.699 119.939 120.400 -1.935 0.000 2.362 617 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 617 K C -0.634 175.431 176.600 -0.891 0.000 1.046 617 K CA 1.613 57.080 56.287 -1.367 0.000 0.952 617 K CB 0.063 31.514 32.500 -1.748 0.000 0.753 617 K HN 0.522 nan 8.250 nan 0.000 0.466 618 D N 0.798 120.642 120.400 -0.928 0.000 2.323 618 D HA -0.005 4.635 4.640 -0.000 0.000 0.242 618 D C 0.224 176.445 176.300 -0.132 0.000 1.347 618 D CA -0.630 53.139 54.000 -0.386 0.000 0.988 618 D CB 1.884 42.492 40.800 -0.321 0.000 1.314 618 D HN -0.020 nan 8.370 nan 0.000 0.564 619 V N 1.955 121.802 119.914 -0.110 0.000 3.611 619 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 619 V C 0.465 176.544 176.094 -0.026 0.000 1.247 619 V CA 0.837 63.106 62.300 -0.052 0.000 1.198 619 V CB -1.228 30.567 31.823 -0.047 0.000 0.977 619 V HN 0.516 nan 8.190 nan 0.000 0.445 620 N N 0.312 118.996 118.700 -0.027 0.000 2.387 620 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 620 N C 0.091 175.598 175.510 -0.005 0.000 1.369 620 N CA -0.428 52.614 53.050 -0.013 0.000 0.867 620 N CB 0.219 38.694 38.487 -0.019 0.000 1.341 620 N HN 0.506 nan 8.380 nan 0.000 0.495 621 I N -0.498 120.077 120.570 0.007 0.000 3.138 621 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 621 I C 0.711 176.837 176.117 0.014 0.000 1.148 621 I CA 0.065 61.373 61.300 0.014 0.000 1.315 621 I CB 0.660 38.685 38.000 0.040 0.000 1.426 621 I HN 0.196 nan 8.210 nan 0.000 0.615 622 T N -0.047 114.514 114.554 0.012 0.000 2.990 622 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 622 T C 0.583 175.291 174.700 0.014 0.000 1.039 622 T CA -0.098 62.010 62.100 0.012 0.000 1.036 622 T CB 0.102 68.974 68.868 0.006 0.000 0.994 622 T HN 0.541 nan 8.240 nan 0.000 0.489 623 K N 2.985 123.393 120.400 0.012 0.000 2.292 623 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 623 K C -2.832 173.772 176.600 0.006 0.000 0.940 623 K CA -2.930 53.363 56.287 0.009 0.000 0.811 623 K CB 1.525 34.027 32.500 0.003 0.000 1.120 623 K HN 0.120 nan 8.250 nan 0.000 0.428 624 P HA -0.004 nan 4.420 nan 0.000 0.267 624 P C -0.925 176.352 177.300 -0.038 0.000 1.195 624 P CA -0.109 62.994 63.100 0.006 0.000 0.773 624 P CB 0.577 32.299 31.700 0.035 0.000 0.837 625 A N 1.889 124.652 122.820 -0.094 0.000 2.374 625 A HA 0.505 4.824 4.320 -0.000 0.000 0.305 625 A C -0.175 177.338 177.584 -0.117 0.000 1.053 625 A CA -0.562 51.405 52.037 -0.117 0.000 0.726 625 A CB 1.083 19.972 19.000 -0.185 0.000 1.229 625 A HN 0.392 nan 8.150 nan 0.000 0.431 626 S N 1.100 116.736 115.700 -0.107 0.000 2.465 626 S HA 0.506 4.976 4.470 -0.000 0.000 0.279 626 S C 0.578 175.044 174.600 -0.225 0.000 1.201 626 S CA -0.290 57.824 58.200 -0.144 0.000 1.053 626 S CB 0.447 63.550 63.200 -0.162 0.000 0.953 626 S HN 1.181 nan 8.310 nan 0.000 0.488 627 V N 1.251 121.074 119.914 -0.152 0.000 3.352 627 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 627 V C -1.046 174.838 176.094 -0.349 0.000 1.228 627 V CA -0.826 61.372 62.300 -0.169 0.000 1.017 627 V CB 0.598 32.565 31.823 0.240 0.000 1.237 627 V HN 0.551 nan 8.190 nan 0.000 0.472 628 F N -0.877 118.983 119.950 -0.150 0.000 2.588 628 F HA 0.848 5.375 4.527 -0.000 0.000 0.310 628 F C -0.225 175.327 175.800 -0.412 0.000 1.082 628 F CA -0.905 56.862 58.000 -0.389 0.000 0.929 628 F CB 2.035 40.478 39.000 -0.927 0.000 1.254 628 F HN 0.494 nan 8.300 nan 0.000 0.455 629 V N 3.242 123.104 119.914 -0.087 0.000 2.876 629 V HA 0.816 4.935 4.120 -0.000 0.000 0.312 629 V C -1.520 174.433 176.094 -0.236 0.000 1.085 629 V CA -0.218 61.842 62.300 -0.400 0.000 0.945 629 V CB 2.073 33.522 31.823 -0.623 0.000 1.017 629 V HN 0.928 nan 8.190 nan 0.000 0.428 630 Q N 4.631 124.263 119.800 -0.280 0.000 2.685 630 Q HA 0.620 4.960 4.340 -0.000 0.000 0.301 630 Q C -2.150 173.741 176.000 -0.181 0.000 0.924 630 Q CA -1.044 54.673 55.803 -0.144 0.000 0.755 630 Q CB 2.217 30.951 28.738 -0.006 0.000 1.470 630 Q HN 0.623 nan 8.270 nan 0.000 0.434 631 L N 0.698 121.853 121.223 -0.114 0.000 2.331 631 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 631 L C -0.344 176.498 176.870 -0.047 0.000 1.022 631 L CA -0.733 54.049 54.840 -0.097 0.000 0.812 631 L CB 1.768 43.778 42.059 -0.082 0.000 1.257 631 L HN 0.646 nan 8.230 nan 0.000 0.435 632 R N 2.230 122.722 120.500 -0.013 0.000 2.510 632 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 632 R C -1.047 175.264 176.300 0.019 0.000 1.084 632 R CA -0.761 55.343 56.100 0.006 0.000 0.934 632 R CB 1.698 32.017 30.300 0.032 0.000 1.201 632 R HN 0.621 nan 8.270 nan 0.000 0.431 633 R N 2.954 123.453 120.500 -0.002 0.000 2.491 633 R HA 0.089 4.428 4.340 -0.000 0.000 0.283 633 R C 0.722 177.018 176.300 -0.006 0.000 1.072 633 R CA 0.079 56.177 56.100 -0.002 0.000 1.048 633 R CB 1.076 31.364 30.300 -0.019 0.000 0.983 633 R HN 0.578 nan 8.270 nan 0.000 0.450 634 K N 1.142 121.538 120.400 -0.007 0.000 1.980 634 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 634 K C 2.189 178.776 176.600 -0.021 0.000 1.043 634 K CA 1.646 57.920 56.287 -0.022 0.000 0.938 634 K CB -0.303 32.176 32.500 -0.034 0.000 0.724 634 K HN 0.684 nan 8.250 nan 0.000 0.438 635 S N 2.587 118.278 115.700 -0.016 0.000 2.427 635 S HA -0.278 4.191 4.470 -0.000 0.000 0.261 635 S C 1.633 176.226 174.600 -0.010 0.000 1.091 635 S CA 2.301 60.496 58.200 -0.009 0.000 1.251 635 S CB -0.928 62.272 63.200 -0.000 0.000 1.160 635 S HN 0.525 nan 8.310 nan 0.000 0.436 636 D N 1.193 121.580 120.400 -0.022 0.000 2.398 636 D HA 0.174 4.813 4.640 -0.000 0.000 0.210 636 D C 0.869 177.141 176.300 -0.046 0.000 1.094 636 D CA 0.196 54.175 54.000 -0.036 0.000 0.839 636 D CB -0.490 40.269 40.800 -0.069 0.000 0.963 636 D HN 0.593 nan 8.370 nan 0.000 0.506 637 L N 0.222 121.423 121.223 -0.037 0.000 3.717 637 L HA -0.176 4.164 4.340 -0.000 0.000 0.411 637 L C -0.534 176.307 176.870 -0.049 0.000 1.233 637 L CA 0.550 55.369 54.840 -0.035 0.000 0.917 637 L CB -1.304 40.736 42.059 -0.031 0.000 1.902 637 L HN 0.099 nan 8.230 nan 0.000 0.894 638 E N 0.591 120.756 120.200 -0.059 0.000 2.283 638 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 638 E C 0.601 177.169 176.600 -0.053 0.000 1.045 638 E CA 0.140 56.498 56.400 -0.070 0.000 0.884 638 E CB 1.503 31.147 29.700 -0.094 0.000 1.106 638 E HN 0.298 nan 8.360 nan 0.000 0.408 639 T N -2.620 111.901 114.554 -0.055 0.000 2.916 639 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 639 T C 0.179 174.852 174.700 -0.046 0.000 1.064 639 T CA -0.926 61.145 62.100 -0.048 0.000 1.011 639 T CB 1.264 70.100 68.868 -0.053 0.000 1.152 639 T HN 0.339 nan 8.240 nan 0.000 0.510 640 S N 0.801 116.475 115.700 -0.043 0.000 2.645 640 S HA 0.369 4.839 4.470 -0.000 0.000 0.266 640 S C 0.133 174.709 174.600 -0.041 0.000 1.258 640 S CA -0.943 57.233 58.200 -0.040 0.000 0.990 640 S CB 0.219 63.393 63.200 -0.043 0.000 0.967 640 S HN 0.957 nan 8.310 nan 0.000 0.556 641 E N 0.089 120.266 120.200 -0.039 0.000 2.376 641 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 641 E C -2.719 173.843 176.600 -0.064 0.000 1.009 641 E CA -2.045 54.325 56.400 -0.050 0.000 0.902 641 E CB -1.042 28.633 29.700 -0.042 0.000 0.972 641 E HN 0.311 nan 8.360 nan 0.000 0.439 642 P HA -0.063 nan 4.420 nan 0.000 0.260 642 P C -0.498 176.716 177.300 -0.143 0.000 1.172 642 P CA 0.744 63.736 63.100 -0.180 0.000 0.760 642 P CB 0.229 31.665 31.700 -0.441 0.000 0.773 643 K N 5.022 125.408 120.400 -0.022 0.000 2.345 643 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 643 K C -2.793 173.954 176.600 0.245 0.000 0.934 643 K CA -2.558 53.780 56.287 0.086 0.000 0.801 643 K CB 1.281 33.816 32.500 0.058 0.000 1.137 643 K HN 0.132 nan 8.250 nan 0.000 0.424 644 P HA -0.045 nan 4.420 nan 0.000 0.261 644 P C -1.520 175.924 177.300 0.241 0.000 1.183 644 P CA 0.356 63.623 63.100 0.278 0.000 0.761 644 P CB 0.123 31.935 31.700 0.185 0.000 0.785 645 F N 4.434 124.400 119.950 0.028 0.000 2.569 645 F HA 0.486 5.013 4.527 -0.000 0.000 0.312 645 F C -1.680 174.047 175.800 -0.121 0.000 1.109 645 F CA -1.043 56.947 58.000 -0.017 0.000 0.919 645 F CB 1.392 40.432 39.000 0.067 0.000 1.211 645 F HN 0.042 nan 8.300 nan 0.000 0.446 646 L N 6.995 127.900 121.223 -0.531 0.000 2.298 646 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 646 L C -1.760 174.864 176.870 -0.410 0.000 1.013 646 L CA -0.506 54.138 54.840 -0.327 0.000 0.824 646 L CB 0.889 42.828 42.059 -0.199 0.000 1.221 646 L HN 0.658 nan 8.230 nan 0.000 0.418 647 Y N 6.105 126.278 120.300 -0.212 0.000 2.518 647 Y HA 0.284 4.834 4.550 -0.000 0.000 0.344 647 Y C -0.027 175.687 175.900 -0.310 0.000 0.982 647 Y CA -0.539 57.352 58.100 -0.348 0.000 1.234 647 Y CB 0.261 38.374 38.460 -0.579 0.000 1.114 647 Y HN 0.452 nan 8.280 nan 0.000 0.515 648 Y N 4.313 124.610 120.300 -0.004 0.000 2.352 648 Y HA 0.738 5.288 4.550 -0.000 0.000 0.326 648 Y C -2.795 173.100 175.900 -0.008 0.000 1.166 648 Y CA -4.082 53.997 58.100 -0.035 0.000 1.182 648 Y CB 0.280 38.706 38.460 -0.058 0.000 1.216 648 Y HN 0.303 nan 8.280 nan 0.000 0.474 649 P HA 0.171 nan 4.420 nan 0.000 0.274 649 P C -0.933 176.469 177.300 0.170 0.000 1.256 649 P CA -0.237 62.925 63.100 0.102 0.000 0.795 649 P CB 1.927 33.663 31.700 0.059 0.000 1.038 650 E N 0.000 120.261 120.200 0.101 0.000 2.725 650 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 650 E CA 0.000 56.461 56.400 0.102 0.000 0.976 650 E CB 0.000 29.756 29.700 0.094 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440