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 3emg_1_A DATA FIRST_RESID 365 DATA SEQUENCE LDRKLLTLED KELGSGNFGT VKKGYYQMXK VVKTVAVKIL KXXXXXXXLK DATA SEQUENCE DELLAEANVM QQLDNPYIVR MIGICEAESW MLVMEMAELG PLNKYLQQNR DATA SEQUENCE HVKDKNIIEL VHQVSMGMKY LEESNFVHRD LAARNVLLVT QHYAKISDFG DATA SEQUENCE LSKALRADEN YYKAXXXXKW PVKWYAPECI NYYKFSSKSD VWSFGVLMWE DATA SEQUENCE AFSYGQKPYR GMKGSEVTAM LEKGERMGCP AGCPREMYDL MNLCWTYDVE DATA SEQUENCE NRPGFAAVEL RLRNYYY 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 365 L HA 0.000 nan 4.340 nan 0.000 0.249 365 L C 0.000 176.879 176.870 0.015 0.000 1.165 365 L CA 0.000 54.854 54.840 0.023 0.000 0.813 365 L CB 0.000 42.081 42.059 0.037 0.000 0.961 366 D N 1.866 122.261 120.400 -0.007 0.000 2.312 366 D HA 0.403 5.049 4.640 0.009 0.000 0.248 366 D C -0.314 176.035 176.300 0.082 0.000 1.086 366 D CA -0.381 53.630 54.000 0.018 0.000 0.948 366 D CB 1.618 42.337 40.800 -0.136 0.000 1.162 366 D HN 0.419 nan 8.370 nan 0.000 0.446 367 R N 0.419 121.031 120.500 0.186 0.000 2.528 367 R HA 0.182 4.527 4.340 0.009 0.000 0.271 367 R C -0.008 176.392 176.300 0.166 0.000 1.056 367 R CA -0.574 55.608 56.100 0.135 0.000 1.117 367 R CB 0.658 31.024 30.300 0.109 0.000 1.085 367 R HN 0.103 nan 8.270 nan 0.000 0.530 368 K N 3.592 124.042 120.400 0.082 0.000 2.480 368 K HA 0.142 4.467 4.320 0.009 0.000 0.241 368 K C -0.441 176.188 176.600 0.049 0.000 1.261 368 K CA 0.089 56.425 56.287 0.081 0.000 1.193 368 K CB -0.297 32.225 32.500 0.037 0.000 1.598 368 K HN 0.522 nan 8.250 nan 0.000 0.278 369 L N 3.619 124.864 121.223 0.037 0.000 2.968 369 L HA 0.228 4.573 4.340 0.009 0.000 0.235 369 L C -0.702 176.132 176.870 -0.061 0.000 1.323 369 L CA -0.430 54.349 54.840 -0.101 0.000 1.159 369 L CB -0.033 41.810 42.059 -0.360 0.000 1.523 369 L HN 0.343 nan 8.230 nan 0.000 0.468 370 L N -0.296 120.984 121.223 0.095 0.000 2.409 370 L HA 0.515 4.860 4.340 0.009 0.000 0.272 370 L C -0.272 176.674 176.870 0.127 0.000 0.980 370 L CA 0.100 55.047 54.840 0.178 0.000 0.826 370 L CB 2.069 44.282 42.059 0.256 0.000 1.268 370 L HN -0.102 nan 8.230 nan 0.000 0.407 371 T N 5.974 120.626 114.554 0.162 0.000 2.743 371 T HA 0.544 4.899 4.350 0.009 0.000 0.292 371 T C -0.316 174.487 174.700 0.172 0.000 0.972 371 T CA -0.334 61.867 62.100 0.168 0.000 0.967 371 T CB 0.610 69.603 68.868 0.209 0.000 0.926 371 T HN 0.255 nan 8.240 nan 0.000 0.459 372 L N 3.189 124.477 121.223 0.108 0.000 2.350 372 L HA 0.403 4.748 4.340 0.009 0.000 0.275 372 L C 0.900 177.828 176.870 0.096 0.000 1.099 372 L CA -0.104 54.779 54.840 0.072 0.000 0.808 372 L CB 0.491 42.580 42.059 0.049 0.000 1.149 372 L HN 0.618 nan 8.230 nan 0.000 0.442 373 E N 0.639 120.887 120.200 0.081 0.000 2.376 373 E HA 0.054 4.410 4.350 0.009 0.000 0.254 373 E C -0.194 176.440 176.600 0.057 0.000 1.213 373 E CA -0.331 56.124 56.400 0.091 0.000 0.945 373 E CB 0.744 30.498 29.700 0.089 0.000 1.057 373 E HN 0.569 nan 8.360 nan 0.000 0.479 374 D N 0.053 120.484 120.400 0.052 0.000 2.262 374 D HA -0.058 4.587 4.640 0.009 0.000 0.212 374 D C -0.083 176.236 176.300 0.032 0.000 0.964 374 D CA 0.542 54.565 54.000 0.038 0.000 0.875 374 D CB 0.041 40.861 40.800 0.033 0.000 0.996 374 D HN 0.273 nan 8.370 nan 0.000 0.497 375 K N 1.775 122.196 120.400 0.034 0.000 2.469 375 K HA 0.051 4.376 4.320 0.009 0.000 0.274 375 K C -0.173 176.443 176.600 0.027 0.000 0.983 375 K CA 0.270 56.574 56.287 0.029 0.000 0.974 375 K CB 0.664 33.182 32.500 0.031 0.000 0.913 375 K HN 0.027 nan 8.250 nan 0.000 0.493 376 E N 3.214 123.428 120.200 0.024 0.000 2.130 376 E HA 0.072 4.428 4.350 0.009 0.000 0.284 376 E C 0.789 177.406 176.600 0.029 0.000 1.018 376 E CA -0.310 56.106 56.400 0.026 0.000 0.817 376 E CB 0.962 30.673 29.700 0.018 0.000 1.078 376 E HN 0.527 nan 8.360 nan 0.000 0.396 377 L N 1.844 123.087 121.223 0.033 0.000 2.131 377 L HA -0.046 4.300 4.340 0.009 0.000 0.210 377 L C 1.173 178.069 176.870 0.043 0.000 1.092 377 L CA 1.031 55.891 54.840 0.035 0.000 0.759 377 L CB -0.254 41.822 42.059 0.029 0.000 0.903 377 L HN 0.602 nan 8.230 nan 0.000 0.435 378 G N -1.582 107.250 108.800 0.055 0.000 2.523 378 G HA2 0.503 4.468 3.960 0.009 0.000 0.291 378 G HA3 0.503 4.468 3.960 0.009 0.000 0.291 378 G C -1.508 173.429 174.900 0.062 0.000 1.450 378 G CA 0.200 45.339 45.100 0.065 0.000 0.790 378 G HN 0.052 nan 8.290 nan 0.000 0.496 379 S N -1.675 114.038 115.700 0.021 0.000 2.656 379 S HA 0.986 5.461 4.470 0.009 0.000 0.273 379 S C -0.137 174.326 174.600 -0.229 0.000 1.168 379 S CA 0.065 58.186 58.200 -0.131 0.000 0.817 379 S CB 1.723 64.848 63.200 -0.125 0.000 1.146 379 S HN 2.554 nan 8.310 nan 0.000 0.475 380 G N 0.084 108.560 108.800 -0.539 0.000 2.342 380 G HA2 0.304 4.269 3.960 0.009 0.000 0.297 380 G HA3 0.304 4.269 3.960 0.009 0.000 0.297 380 G C -0.081 174.443 174.900 -0.626 0.000 1.313 380 G CA -0.190 44.570 45.100 -0.566 0.000 0.830 380 G HN 0.795 nan 8.290 nan 0.000 0.506 381 N N -0.447 118.064 118.700 -0.315 0.000 2.244 381 N HA -0.103 4.642 4.740 0.009 0.000 0.183 381 N C 2.199 177.620 175.510 -0.149 0.000 1.016 381 N CA 2.029 54.984 53.050 -0.159 0.000 0.866 381 N CB -0.329 38.151 38.487 -0.012 0.000 0.980 381 N HN 0.570 nan 8.380 nan 0.000 0.430 382 F N 0.917 120.870 119.950 0.006 0.000 2.075 382 F HA 0.302 4.834 4.527 0.008 0.000 0.297 382 F C 1.498 177.310 175.800 0.020 0.000 1.113 382 F CA 0.715 58.720 58.000 0.009 0.000 1.218 382 F CB -0.772 38.231 39.000 0.005 0.000 0.984 382 F HN 0.179 nan 8.300 nan 0.000 0.472 383 G N -1.255 107.303 108.800 -0.403 0.000 2.637 383 G HA2 0.395 4.360 3.960 0.009 0.000 0.112 383 G HA3 0.395 4.360 3.960 0.009 0.000 0.112 383 G C -1.193 173.516 174.900 -0.317 0.000 1.181 383 G CA 0.082 45.115 45.100 -0.111 0.000 1.150 383 G HN 0.327 nan 8.290 nan 0.000 0.561 384 T N -0.411 114.154 114.554 0.019 0.000 2.993 384 T HA 0.517 4.872 4.350 0.009 0.000 0.312 384 T C -1.229 173.577 174.700 0.176 0.000 1.115 384 T CA -0.272 61.852 62.100 0.039 0.000 1.027 384 T CB 1.540 70.404 68.868 -0.007 0.000 1.116 384 T HN 0.773 nan 8.240 nan 0.000 0.464 385 V N 6.445 126.475 119.914 0.193 0.000 2.408 385 V HA 0.449 4.574 4.120 0.009 0.000 0.267 385 V C 0.282 176.419 176.094 0.071 0.000 1.047 385 V CA -0.219 62.167 62.300 0.144 0.000 0.937 385 V CB 0.578 32.485 31.823 0.140 0.000 0.999 385 V HN 0.739 nan 8.190 nan 0.000 0.472 386 K N 3.756 124.185 120.400 0.048 0.000 2.281 386 K HA 0.550 4.875 4.320 0.009 0.000 0.242 386 K C -0.513 176.076 176.600 -0.019 0.000 0.971 386 K CA -1.039 55.259 56.287 0.019 0.000 0.834 386 K CB 2.499 35.013 32.500 0.023 0.000 1.181 386 K HN 0.439 nan 8.250 nan 0.000 0.435 387 K N 0.623 120.996 120.400 -0.044 0.000 2.185 387 K HA 0.412 4.737 4.320 0.009 0.000 0.271 387 K C -0.303 176.178 176.600 -0.199 0.000 1.013 387 K CA -0.161 56.051 56.287 -0.125 0.000 0.943 387 K CB 1.037 33.469 32.500 -0.113 0.000 0.998 387 K HN 0.843 nan 8.250 nan 0.000 0.468 388 G N 1.462 110.022 108.800 -0.400 0.000 2.634 388 G HA2 0.475 4.440 3.960 0.009 0.000 0.309 388 G HA3 0.475 4.440 3.960 0.009 0.000 0.309 388 G C -2.090 172.289 174.900 -0.868 0.000 1.299 388 G CA -0.637 44.202 45.100 -0.434 0.000 0.798 388 G HN 0.502 nan 8.290 nan 0.000 0.490 389 Y N -1.053 119.293 120.300 0.077 0.000 2.401 389 Y HA 0.525 5.080 4.550 0.009 0.000 0.330 389 Y C -1.367 174.615 175.900 0.137 0.000 1.071 389 Y CA -0.816 57.334 58.100 0.085 0.000 1.049 389 Y CB 2.400 40.886 38.460 0.044 0.000 1.239 389 Y HN 0.646 nan 8.280 nan 0.000 0.437 390 Y N 3.628 123.994 120.300 0.111 0.000 2.334 390 Y HA 0.368 4.923 4.550 0.009 0.000 0.336 390 Y C -0.366 175.577 175.900 0.072 0.000 0.960 390 Y CA -0.802 57.340 58.100 0.070 0.000 1.164 390 Y CB 1.064 39.541 38.460 0.029 0.000 1.155 390 Y HN 0.513 nan 8.280 nan 0.000 0.478 391 Q N 7.324 126.931 119.800 -0.323 0.000 2.296 391 Q HA 0.238 4.584 4.340 0.009 0.000 0.263 391 Q C -0.571 175.210 176.000 -0.366 0.000 1.026 391 Q CA 0.396 56.042 55.803 -0.261 0.000 0.912 391 Q CB 1.212 29.818 28.738 -0.219 0.000 1.198 391 Q HN 0.818 nan 8.270 nan 0.000 0.407 395 V N 1.678 121.590 119.914 -0.003 0.000 2.357 395 V HA 0.413 4.538 4.120 0.009 0.000 0.284 395 V C -0.405 175.702 176.094 0.021 0.000 1.018 395 V CA -0.628 61.678 62.300 0.010 0.000 0.841 395 V CB 1.525 33.359 31.823 0.018 0.000 0.991 395 V HN 0.043 nan 8.190 nan 0.000 0.437 396 V N 7.445 127.376 119.914 0.027 0.000 2.637 396 V HA 0.286 4.411 4.120 0.009 0.000 0.296 396 V C 0.385 176.547 176.094 0.113 0.000 1.046 396 V CA -0.002 62.336 62.300 0.064 0.000 1.066 396 V CB 1.436 33.294 31.823 0.058 0.000 0.968 396 V HN 0.959 nan 8.190 nan 0.000 0.483 397 K N 3.908 124.397 120.400 0.149 0.000 2.211 397 K HA 0.397 4.722 4.320 0.009 0.000 0.275 397 K C -0.158 176.538 176.600 0.160 0.000 1.024 397 K CA -0.412 55.962 56.287 0.144 0.000 0.887 397 K CB 0.965 33.545 32.500 0.134 0.000 1.084 397 K HN 0.765 nan 8.250 nan 0.000 0.463 398 T N 2.970 117.598 114.554 0.124 0.000 2.901 398 T HA 0.270 4.626 4.350 0.009 0.000 0.301 398 T C -0.421 174.236 174.700 -0.071 0.000 1.012 398 T CA -0.585 61.510 62.100 -0.008 0.000 1.135 398 T CB 0.645 69.520 68.868 0.011 0.000 0.936 398 T HN 0.444 nan 8.240 nan 0.000 0.539 399 V N -0.428 119.388 119.914 -0.164 0.000 2.925 399 V HA 0.963 5.088 4.120 0.009 0.000 0.311 399 V C -0.448 175.573 176.094 -0.122 0.000 1.104 399 V CA -1.608 60.629 62.300 -0.106 0.000 0.954 399 V CB 1.636 33.419 31.823 -0.066 0.000 1.022 399 V HN 1.024 nan 8.190 nan 0.000 0.427 400 A N 2.603 125.375 122.820 -0.080 0.000 2.306 400 A HA 0.894 5.219 4.320 0.009 0.000 0.314 400 A C -0.551 177.006 177.584 -0.045 0.000 1.164 400 A CA -0.674 51.326 52.037 -0.061 0.000 0.822 400 A CB 1.411 20.384 19.000 -0.044 0.000 1.130 400 A HN 1.465 nan 8.150 nan 0.000 0.496 401 V N 2.621 122.520 119.914 -0.024 0.000 2.577 401 V HA 0.327 4.452 4.120 0.009 0.000 0.303 401 V C -0.045 176.065 176.094 0.026 0.000 1.042 401 V CA -0.691 61.604 62.300 -0.007 0.000 0.872 401 V CB 1.796 33.617 31.823 -0.002 0.000 0.998 401 V HN 0.920 nan 8.190 nan 0.000 0.423 402 K N 5.399 125.810 120.400 0.019 0.000 2.250 402 K HA 0.560 4.885 4.320 0.009 0.000 0.280 402 K C -0.859 175.805 176.600 0.106 0.000 1.098 402 K CA -0.313 55.999 56.287 0.042 0.000 0.916 402 K CB 0.372 32.822 32.500 -0.083 0.000 1.209 402 K HN 0.613 nan 8.250 nan 0.000 0.461 403 I N 6.310 126.983 120.570 0.172 0.000 2.336 403 I HA 0.164 4.339 4.170 0.009 0.000 0.292 403 I C -0.121 176.139 176.117 0.239 0.000 0.991 403 I CA -1.306 60.096 61.300 0.171 0.000 1.227 403 I CB 0.962 39.033 38.000 0.119 0.000 1.366 403 I HN 0.421 nan 8.210 nan 0.000 0.466 404 L N 4.579 125.944 121.223 0.237 0.000 2.349 404 L HA 0.551 4.896 4.340 0.009 0.000 0.275 404 L C 0.048 177.015 176.870 0.161 0.000 1.115 404 L CA -0.125 54.857 54.840 0.237 0.000 0.820 404 L CB 0.067 42.259 42.059 0.221 0.000 1.135 404 L HN 0.359 nan 8.230 nan 0.000 0.445 414 K N -0.893 119.405 120.400 -0.168 0.000 2.155 414 K HA 0.028 4.353 4.320 0.009 0.000 0.203 414 K C 0.797 177.190 176.600 -0.345 0.000 1.052 414 K CA 1.393 57.458 56.287 -0.369 0.000 0.948 414 K CB -0.289 31.796 32.500 -0.690 0.000 0.728 414 K HN 0.651 nan 8.250 nan 0.000 0.448 415 D N 1.588 121.846 120.400 -0.237 0.000 2.149 415 D HA -0.152 4.493 4.640 0.009 0.000 0.198 415 D C 1.771 177.977 176.300 -0.157 0.000 0.990 415 D CA 1.149 55.033 54.000 -0.192 0.000 0.839 415 D CB -0.046 40.681 40.800 -0.122 0.000 0.948 415 D HN 0.384 nan 8.370 nan 0.000 0.460 416 E N -0.005 120.120 120.200 -0.125 0.000 2.051 416 E HA -0.142 4.213 4.350 0.009 0.000 0.192 416 E C 2.253 178.781 176.600 -0.120 0.000 0.991 416 E CA 0.341 56.682 56.400 -0.099 0.000 0.799 416 E CB -0.141 29.519 29.700 -0.067 0.000 0.748 416 E HN 0.184 nan 8.360 nan 0.000 0.449 417 L N 0.976 122.113 121.223 -0.144 0.000 2.046 417 L HA -0.198 4.147 4.340 0.009 0.000 0.208 417 L C 2.191 178.964 176.870 -0.161 0.000 1.077 417 L CA 1.088 55.840 54.840 -0.147 0.000 0.747 417 L CB -0.063 41.916 42.059 -0.134 0.000 0.896 417 L HN 0.148 nan 8.230 nan 0.000 0.432 418 L N -0.824 120.262 121.223 -0.228 0.000 2.083 418 L HA -0.184 4.162 4.340 0.009 0.000 0.209 418 L C 2.771 179.563 176.870 -0.130 0.000 1.083 418 L CA 0.992 55.711 54.840 -0.203 0.000 0.752 418 L CB -0.956 40.946 42.059 -0.262 0.000 0.899 418 L HN 0.348 nan 8.230 nan 0.000 0.433 419 A N 0.282 123.031 122.820 -0.118 0.000 1.877 419 A HA -0.264 4.061 4.320 0.009 0.000 0.216 419 A C 2.306 179.848 177.584 -0.071 0.000 1.186 419 A CA 1.955 53.943 52.037 -0.082 0.000 0.620 419 A CB -0.501 18.454 19.000 -0.075 0.000 0.822 419 A HN 0.523 nan 8.150 nan 0.000 0.443 420 E N -0.093 120.060 120.200 -0.079 0.000 2.072 420 E HA -0.055 4.300 4.350 0.009 0.000 0.190 420 E C 2.062 178.619 176.600 -0.072 0.000 0.982 420 E CA 1.018 57.381 56.400 -0.062 0.000 0.803 420 E CB -0.311 29.343 29.700 -0.076 0.000 0.755 420 E HN 0.471 nan 8.360 nan 0.000 0.453 421 A N 1.528 124.300 122.820 -0.081 0.000 1.933 421 A HA -0.234 4.091 4.320 0.009 0.000 0.218 421 A C 2.076 179.606 177.584 -0.091 0.000 1.175 421 A CA 1.532 53.519 52.037 -0.083 0.000 0.628 421 A CB -0.976 17.986 19.000 -0.063 0.000 0.814 421 A HN 0.481 nan 8.150 nan 0.000 0.444 422 N N 0.062 118.717 118.700 -0.074 0.000 2.104 422 N HA -0.161 4.584 4.740 0.009 0.000 0.190 422 N C 1.683 177.153 175.510 -0.067 0.000 1.024 422 N CA 1.770 54.787 53.050 -0.056 0.000 0.853 422 N CB -0.106 38.359 38.487 -0.035 0.000 1.008 422 N HN 0.269 nan 8.380 nan 0.000 0.424 423 V N 1.757 121.617 119.914 -0.091 0.000 2.295 423 V HA -0.245 3.880 4.120 0.009 0.000 0.246 423 V C 2.414 178.261 176.094 -0.413 0.000 1.049 423 V CA 1.613 63.795 62.300 -0.197 0.000 1.024 423 V CB -0.413 31.315 31.823 -0.158 0.000 0.648 423 V HN 0.380 nan 8.190 nan 0.000 0.447 424 M N -0.740 118.639 119.600 -0.368 0.000 2.229 424 M HA -0.196 4.289 4.480 0.009 0.000 0.264 424 M C 2.321 178.443 176.300 -0.297 0.000 1.063 424 M CA 1.575 56.616 55.300 -0.432 0.000 1.114 424 M CB -0.480 31.949 32.600 -0.286 0.000 1.387 424 M HN 0.299 nan 8.290 nan 0.000 0.420 425 Q N 1.352 121.033 119.800 -0.198 0.000 2.124 425 Q HA -0.179 4.166 4.340 0.009 0.000 0.202 425 Q C 1.577 177.509 176.000 -0.115 0.000 0.977 425 Q CA 1.759 57.486 55.803 -0.127 0.000 0.850 425 Q CB -0.125 28.567 28.738 -0.077 0.000 0.901 425 Q HN 0.588 nan 8.270 nan 0.000 0.429 426 Q N -0.708 119.011 119.800 -0.135 0.000 2.403 426 Q HA 0.168 4.514 4.340 0.009 0.000 0.203 426 Q C -0.321 175.611 176.000 -0.114 0.000 0.932 426 Q CA -0.052 55.710 55.803 -0.069 0.000 0.945 426 Q CB 0.414 29.187 28.738 0.059 0.000 1.045 426 Q HN 0.274 nan 8.270 nan 0.000 0.511 427 L N 0.930 122.020 121.223 -0.221 0.000 2.322 427 L HA 0.426 4.771 4.340 0.009 0.000 0.279 427 L C -0.713 176.120 176.870 -0.060 0.000 1.036 427 L CA -0.676 54.074 54.840 -0.152 0.000 0.807 427 L CB 1.294 43.127 42.059 -0.378 0.000 1.226 427 L HN -0.112 nan 8.230 nan 0.000 0.433 428 D N 2.093 122.515 120.400 0.038 0.000 2.319 428 D HA 0.328 4.973 4.640 0.009 0.000 0.237 428 D C -1.336 174.709 176.300 -0.426 0.000 1.353 428 D CA -0.244 53.673 54.000 -0.138 0.000 0.992 428 D CB 0.876 41.636 40.800 -0.066 0.000 1.368 428 D HN 0.459 nan 8.370 nan 0.000 0.564 429 N N 2.920 121.379 118.700 -0.402 0.000 2.452 429 N HA 0.338 5.083 4.740 0.009 0.000 0.277 429 N C -2.230 173.078 175.510 -0.337 0.000 1.078 429 N CA -1.442 51.296 53.050 -0.520 0.000 0.947 429 N CB 2.509 40.609 38.487 -0.645 0.000 1.655 429 N HN -0.016 nan 8.380 nan 0.000 0.490 430 P HA -0.112 nan 4.420 nan 0.000 0.223 430 P C -0.079 176.866 177.300 -0.592 0.000 1.144 430 P CA 1.399 64.225 63.100 -0.458 0.000 0.783 430 P CB 0.030 31.381 31.700 -0.582 0.000 0.771 431 Y N -1.009 119.269 120.300 -0.037 0.000 2.555 431 Y HA 0.274 4.829 4.550 0.008 0.000 0.259 431 Y C 1.226 177.088 175.900 -0.064 0.000 1.179 431 Y CA -0.660 57.404 58.100 -0.059 0.000 1.230 431 Y CB 0.212 38.640 38.460 -0.054 0.000 1.146 431 Y HN -0.151 nan 8.280 nan 0.000 0.526 432 I N 0.473 121.050 120.570 0.012 0.000 2.493 432 I HA 0.243 4.418 4.170 0.009 0.000 0.298 432 I C 0.082 176.194 176.117 -0.008 0.000 0.998 432 I CA -1.132 60.203 61.300 0.058 0.000 1.137 432 I CB 1.808 39.837 38.000 0.048 0.000 1.310 432 I HN -0.328 nan 8.210 nan 0.000 0.445 433 V N 6.510 126.456 119.914 0.053 0.000 2.617 433 V HA 0.013 4.138 4.120 0.009 0.000 0.304 433 V C 0.959 177.019 176.094 -0.056 0.000 1.040 433 V CA -0.217 62.077 62.300 -0.009 0.000 1.149 433 V CB -0.307 31.536 31.823 0.033 0.000 0.914 433 V HN 0.650 nan 8.190 nan 0.000 0.487 434 R N 4.606 125.058 120.500 -0.080 0.000 2.441 434 R HA 0.431 4.776 4.340 0.009 0.000 0.284 434 R C -0.184 176.061 176.300 -0.092 0.000 1.070 434 R CA -0.553 55.489 56.100 -0.097 0.000 1.047 434 R CB 0.818 31.066 30.300 -0.087 0.000 1.016 434 R HN 0.612 nan 8.270 nan 0.000 0.477 435 M N 3.378 122.911 119.600 -0.111 0.000 2.277 435 M HA 0.169 4.654 4.480 0.009 0.000 0.350 435 M C 0.839 177.077 176.300 -0.103 0.000 1.180 435 M CA -0.274 54.964 55.300 -0.104 0.000 1.103 435 M CB 1.078 33.609 32.600 -0.114 0.000 1.577 435 M HN 0.598 nan 8.290 nan 0.000 0.459 436 I N 1.535 122.034 120.570 -0.118 0.000 2.731 436 I HA 0.276 4.452 4.170 0.009 0.000 0.260 436 I C 1.103 177.124 176.117 -0.161 0.000 1.138 436 I CA 0.746 61.958 61.300 -0.147 0.000 1.461 436 I CB -0.100 37.774 38.000 -0.210 0.000 1.128 436 I HN 0.810 nan 8.210 nan 0.000 0.438 437 G N 0.996 109.704 108.800 -0.153 0.000 2.333 437 G HA2 0.304 4.269 3.960 0.009 0.000 0.288 437 G HA3 0.304 4.269 3.960 0.009 0.000 0.288 437 G C -1.658 173.191 174.900 -0.084 0.000 1.286 437 G CA -0.577 44.454 45.100 -0.115 0.000 0.865 437 G HN -0.156 nan 8.290 nan 0.000 0.506 438 I N 0.121 120.674 120.570 -0.029 0.000 2.530 438 I HA 0.584 4.760 4.170 0.009 0.000 0.297 438 I C -0.371 175.764 176.117 0.029 0.000 1.011 438 I CA -0.907 60.422 61.300 0.048 0.000 1.107 438 I CB 1.367 39.461 38.000 0.157 0.000 1.285 438 I HN 0.667 nan 8.210 nan 0.000 0.436 439 C N 6.075 125.395 119.300 0.034 0.000 2.322 439 C HA 0.345 4.810 4.460 0.009 0.000 0.324 439 C C 0.688 175.618 174.990 -0.100 0.000 1.249 439 C CA -0.541 58.464 59.018 -0.021 0.000 1.453 439 C CB 0.223 27.953 27.740 -0.017 0.000 2.145 439 C HN 0.891 nan 8.230 nan 0.000 0.466 440 E N 3.876 123.932 120.200 -0.240 0.000 2.325 440 E HA 0.321 4.677 4.350 0.009 0.000 0.295 440 E C 0.807 177.110 176.600 -0.495 0.000 1.461 440 E CA 0.053 56.098 56.400 -0.591 0.000 1.698 440 E CB 0.322 29.543 29.700 -0.797 0.000 1.496 440 E HN 0.893 nan 8.360 nan 0.000 0.474 441 A N 2.199 124.822 122.820 -0.329 0.000 1.922 441 A HA -0.035 4.291 4.320 0.009 0.000 0.216 441 A C 1.740 179.222 177.584 -0.169 0.000 1.370 441 A CA 0.567 52.471 52.037 -0.222 0.000 0.627 441 A CB 0.103 19.028 19.000 -0.124 0.000 1.060 441 A HN 0.477 nan 8.150 nan 0.000 0.487 442 E N -1.382 118.748 120.200 -0.117 0.000 2.474 442 E HA 0.245 4.600 4.350 0.009 0.000 0.215 442 E C -0.299 176.268 176.600 -0.055 0.000 0.867 442 E CA 0.464 56.823 56.400 -0.069 0.000 1.135 442 E CB 0.595 30.275 29.700 -0.034 0.000 1.147 442 E HN 0.262 nan 8.360 nan 0.000 0.534 443 S N 0.220 115.883 115.700 -0.062 0.000 2.564 443 S HA 0.374 4.849 4.470 0.009 0.000 0.274 443 S C -1.402 173.168 174.600 -0.050 0.000 1.124 443 S CA -0.872 57.322 58.200 -0.011 0.000 0.869 443 S CB 0.896 64.127 63.200 0.052 0.000 1.105 443 S HN 0.211 nan 8.310 nan 0.000 0.472 444 W N 2.382 123.695 121.300 0.022 0.000 2.295 444 W HA 0.344 5.010 4.660 0.010 0.000 0.335 444 W C 0.252 176.782 176.519 0.018 0.000 1.351 444 W CA 0.382 57.737 57.345 0.016 0.000 1.273 444 W CB 0.097 29.566 29.460 0.016 0.000 1.214 444 W HN 0.255 nan 8.180 nan 0.000 0.563 445 M N 5.016 124.773 119.600 0.262 0.000 2.165 445 M HA 0.263 4.749 4.480 0.009 0.000 0.283 445 M C -1.038 175.329 176.300 0.111 0.000 0.978 445 M CA -0.744 54.640 55.300 0.139 0.000 0.948 445 M CB 1.552 34.191 32.600 0.065 0.000 1.599 445 M HN 0.241 nan 8.290 nan 0.000 0.450 446 L N 4.690 125.954 121.223 0.069 0.000 2.260 446 L HA 0.556 4.901 4.340 0.009 0.000 0.289 446 L C -1.039 175.819 176.870 -0.020 0.000 1.057 446 L CA -0.587 54.261 54.840 0.014 0.000 0.811 446 L CB 0.843 42.888 42.059 -0.023 0.000 1.184 446 L HN 0.438 nan 8.230 nan 0.000 0.429 447 V N 6.383 126.267 119.914 -0.051 0.000 2.398 447 V HA 0.487 4.612 4.120 0.009 0.000 0.286 447 V C 0.145 176.183 176.094 -0.094 0.000 1.026 447 V CA -0.369 61.881 62.300 -0.083 0.000 0.868 447 V CB 1.581 33.318 31.823 -0.144 0.000 0.982 447 V HN 0.788 nan 8.190 nan 0.000 0.443 448 M N 3.348 122.901 119.600 -0.078 0.000 2.644 448 M HA 0.491 4.976 4.480 0.009 0.000 0.304 448 M C -0.034 176.226 176.300 -0.066 0.000 1.215 448 M CA -0.691 54.566 55.300 -0.072 0.000 0.871 448 M CB 2.383 34.951 32.600 -0.054 0.000 1.740 448 M HN 0.813 nan 8.290 nan 0.000 0.464 449 E N 1.864 122.028 120.200 -0.061 0.000 2.436 449 E HA 0.128 4.483 4.350 0.009 0.000 0.262 449 E C -1.005 175.564 176.600 -0.052 0.000 1.063 449 E CA -0.079 56.292 56.400 -0.049 0.000 0.944 449 E CB 0.904 30.577 29.700 -0.045 0.000 0.950 449 E HN 0.477 nan 8.360 nan 0.000 0.444 450 M N 1.931 121.503 119.600 -0.048 0.000 2.129 450 M HA 0.280 4.766 4.480 0.009 0.000 0.348 450 M C -1.090 175.180 176.300 -0.050 0.000 1.116 450 M CA -0.485 54.784 55.300 -0.051 0.000 1.022 450 M CB 1.070 33.636 32.600 -0.056 0.000 1.599 450 M HN 0.688 nan 8.290 nan 0.000 0.449 451 A N 4.961 127.744 122.820 -0.061 0.000 2.316 451 A HA 0.319 4.644 4.320 0.009 0.000 0.311 451 A C 0.900 178.451 177.584 -0.055 0.000 1.339 451 A CA -0.363 51.626 52.037 -0.080 0.000 0.960 451 A CB 0.043 18.978 19.000 -0.108 0.000 1.152 451 A HN 0.849 nan 8.150 nan 0.000 0.547 452 E N 2.245 122.423 120.200 -0.037 0.000 2.150 452 E HA -0.115 4.240 4.350 0.009 0.000 0.193 452 E C 1.116 177.717 176.600 0.002 0.000 0.985 452 E CA 1.073 57.469 56.400 -0.007 0.000 0.814 452 E CB 0.008 29.718 29.700 0.017 0.000 0.752 452 E HN 0.833 nan 8.360 nan 0.000 0.466 453 L N 0.003 121.211 121.223 -0.024 0.000 2.592 453 L HA 0.147 4.493 4.340 0.009 0.000 0.227 453 L C 1.270 178.147 176.870 0.011 0.000 1.127 453 L CA 0.111 54.950 54.840 -0.002 0.000 0.884 453 L CB -0.512 41.482 42.059 -0.108 0.000 1.065 453 L HN 0.076 nan 8.230 nan 0.000 0.457 454 G N 1.181 109.971 108.800 -0.015 0.000 2.633 454 G HA2 -0.266 3.699 3.960 0.009 0.000 0.263 454 G HA3 -0.266 3.699 3.960 0.009 0.000 0.263 454 G C -2.434 172.455 174.900 -0.018 0.000 1.310 454 G CA -0.770 44.327 45.100 -0.006 0.000 0.914 454 G HN 0.140 nan 8.290 nan 0.000 0.569 455 P HA 0.162 nan 4.420 nan 0.000 0.264 455 P C 1.155 178.464 177.300 0.015 0.000 1.183 455 P CA -0.239 62.861 63.100 0.000 0.000 0.763 455 P CB 0.596 32.305 31.700 0.016 0.000 0.807 456 L N 4.704 125.916 121.223 -0.019 0.000 2.042 456 L HA -0.263 4.083 4.340 0.009 0.000 0.210 456 L C 2.036 178.935 176.870 0.048 0.000 1.076 456 L CA 2.411 57.242 54.840 -0.015 0.000 0.749 456 L CB -1.433 40.592 42.059 -0.057 0.000 0.893 456 L HN 0.502 nan 8.230 nan 0.000 0.432 457 N N -1.282 117.450 118.700 0.052 0.000 2.051 457 N HA -0.238 4.507 4.740 0.009 0.000 0.192 457 N C 1.798 177.364 175.510 0.094 0.000 1.049 457 N CA 1.235 54.331 53.050 0.077 0.000 0.845 457 N CB -0.565 37.986 38.487 0.107 0.000 1.031 457 N HN 0.222 nan 8.380 nan 0.000 0.425 458 K N -0.422 120.034 120.400 0.093 0.000 2.107 458 K HA -0.290 4.035 4.320 0.009 0.000 0.211 458 K C 2.072 178.750 176.600 0.129 0.000 1.049 458 K CA 2.006 58.352 56.287 0.097 0.000 0.927 458 K CB -0.441 32.110 32.500 0.084 0.000 0.714 458 K HN 0.345 nan 8.250 nan 0.000 0.452 459 Y N 1.008 121.313 120.300 0.009 0.000 2.263 459 Y HA -0.103 4.452 4.550 0.009 0.000 0.292 459 Y C 1.781 177.691 175.900 0.017 0.000 1.130 459 Y CA 1.097 59.201 58.100 0.008 0.000 1.179 459 Y CB 0.058 38.510 38.460 -0.015 0.000 0.998 459 Y HN -0.035 nan 8.280 nan 0.000 0.532 460 L N -0.076 121.266 121.223 0.200 0.000 2.156 460 L HA -0.210 4.135 4.340 0.009 0.000 0.208 460 L C 2.253 179.191 176.870 0.114 0.000 1.095 460 L CA 1.204 56.125 54.840 0.135 0.000 0.770 460 L CB -0.508 41.592 42.059 0.067 0.000 0.914 460 L HN 0.285 nan 8.230 nan 0.000 0.439 461 Q N -0.272 119.578 119.800 0.083 0.000 2.368 461 Q HA -0.214 4.131 4.340 0.009 0.000 0.210 461 Q C 1.107 177.111 176.000 0.005 0.000 0.982 461 Q CA 1.112 56.951 55.803 0.060 0.000 0.884 461 Q CB 0.140 28.912 28.738 0.056 0.000 0.933 461 Q HN 0.604 nan 8.270 nan 0.000 0.460 462 Q N -1.163 118.611 119.800 -0.043 0.000 2.103 462 Q HA 0.171 4.516 4.340 0.009 0.000 0.219 462 Q C -0.430 175.489 176.000 -0.136 0.000 0.784 462 Q CA -0.093 55.661 55.803 -0.080 0.000 1.014 462 Q CB 1.044 29.730 28.738 -0.087 0.000 1.183 462 Q HN 0.167 nan 8.270 nan 0.000 0.469 463 N N 1.093 119.703 118.700 -0.150 0.000 2.703 463 N HA 0.163 4.908 4.740 0.009 0.000 0.283 463 N C 0.057 175.542 175.510 -0.041 0.000 1.851 463 N CA -0.051 52.921 53.050 -0.129 0.000 0.826 463 N CB 0.719 38.933 38.487 -0.454 0.000 1.239 463 N HN 0.138 nan 8.380 nan 0.000 0.495 464 R N 0.200 120.659 120.500 -0.068 0.000 2.377 464 R HA -0.085 4.260 4.340 0.009 0.000 0.207 464 R C 1.436 177.641 176.300 -0.159 0.000 1.075 464 R CA 0.720 56.652 56.100 -0.281 0.000 1.035 464 R CB -0.379 29.701 30.300 -0.367 0.000 0.857 464 R HN 0.494 nan 8.270 nan 0.000 0.475 465 H N -0.770 118.265 119.070 -0.059 0.000 2.548 465 H HA 0.126 4.688 4.556 0.009 0.000 0.265 465 H C 0.240 175.608 175.328 0.067 0.000 0.969 465 H CA -0.092 55.949 56.048 -0.012 0.000 1.155 465 H CB -0.123 29.632 29.762 -0.012 0.000 1.394 465 H HN -0.140 nan 8.280 nan 0.000 0.570 466 V N 3.855 123.617 119.914 -0.252 0.000 2.529 466 V HA -0.028 4.097 4.120 0.009 0.000 0.292 466 V C 0.760 176.883 176.094 0.048 0.000 1.028 466 V CA 0.114 62.301 62.300 -0.188 0.000 1.074 466 V CB 0.587 32.369 31.823 -0.068 0.000 0.958 466 V HN 0.500 nan 8.190 nan 0.000 0.481 467 K N 3.964 124.382 120.400 0.031 0.000 2.090 467 K HA 0.308 4.633 4.320 0.009 0.000 0.249 467 K C 0.843 177.501 176.600 0.096 0.000 0.995 467 K CA -0.435 55.909 56.287 0.094 0.000 0.914 467 K CB 1.011 33.569 32.500 0.097 0.000 1.057 467 K HN 0.583 nan 8.250 nan 0.000 0.462 468 D N 1.639 122.125 120.400 0.143 0.000 2.104 468 D HA -0.290 4.355 4.640 0.009 0.000 0.194 468 D C 1.469 177.891 176.300 0.203 0.000 0.994 468 D CA 1.542 55.663 54.000 0.202 0.000 0.830 468 D CB -0.338 40.609 40.800 0.246 0.000 0.959 468 D HN 0.732 nan 8.370 nan 0.000 0.452 469 K N 0.910 121.413 120.400 0.170 0.000 2.107 469 K HA -0.267 4.058 4.320 0.009 0.000 0.211 469 K C 2.033 178.760 176.600 0.212 0.000 1.049 469 K CA 1.712 58.108 56.287 0.181 0.000 0.927 469 K CB -0.307 32.259 32.500 0.110 0.000 0.714 469 K HN 0.326 nan 8.250 nan 0.000 0.452 470 N N 0.075 118.853 118.700 0.130 0.000 2.250 470 N HA -0.079 4.666 4.740 0.009 0.000 0.181 470 N C 2.010 177.490 175.510 -0.049 0.000 1.017 470 N CA 0.579 53.672 53.050 0.072 0.000 0.866 470 N CB 0.031 38.533 38.487 0.025 0.000 0.985 470 N HN 0.157 nan 8.380 nan 0.000 0.429 471 I N 1.217 121.710 120.570 -0.129 0.000 2.286 471 I HA -0.264 3.911 4.170 0.009 0.000 0.248 471 I C 2.037 178.006 176.117 -0.247 0.000 1.115 471 I CA 0.908 62.003 61.300 -0.341 0.000 1.392 471 I CB -0.180 37.395 38.000 -0.709 0.000 1.065 471 I HN 0.212 nan 8.210 nan 0.000 0.418 472 I N 0.542 121.121 120.570 0.015 0.000 2.142 472 I HA -0.308 3.867 4.170 0.009 0.000 0.240 472 I C 2.652 178.757 176.117 -0.020 0.000 1.078 472 I CA 1.541 62.942 61.300 0.167 0.000 1.343 472 I CB -0.570 37.656 38.000 0.377 0.000 1.046 472 I HN 0.295 nan 8.210 nan 0.000 0.405 473 E N 1.153 121.267 120.200 -0.143 0.000 2.086 473 E HA -0.283 4.072 4.350 0.009 0.000 0.200 473 E C 2.241 178.751 176.600 -0.150 0.000 1.012 473 E CA 1.631 57.840 56.400 -0.319 0.000 0.812 473 E CB 0.020 29.651 29.700 -0.115 0.000 0.743 473 E HN 0.235 nan 8.360 nan 0.000 0.453 474 L N 0.482 121.635 121.223 -0.116 0.000 2.017 474 L HA -0.153 4.193 4.340 0.009 0.000 0.208 474 L C 2.710 179.525 176.870 -0.092 0.000 1.073 474 L CA 1.632 56.400 54.840 -0.119 0.000 0.745 474 L CB -1.058 40.900 42.059 -0.168 0.000 0.894 474 L HN 0.332 nan 8.230 nan 0.000 0.432 475 V N -3.362 116.517 119.914 -0.058 0.000 2.667 475 V HA -0.192 3.933 4.120 0.009 0.000 0.252 475 V C 2.460 178.676 176.094 0.202 0.000 1.065 475 V CA 1.572 63.916 62.300 0.073 0.000 1.083 475 V CB -1.190 30.654 31.823 0.035 0.000 0.692 475 V HN 0.538 nan 8.190 nan 0.000 0.468 476 H N 0.706 119.756 119.070 -0.034 0.000 2.462 476 H HA 0.021 4.582 4.556 0.008 0.000 0.292 476 H C 2.120 177.329 175.328 -0.199 0.000 1.049 476 H CA 2.131 58.132 56.048 -0.078 0.000 1.334 476 H CB -0.153 29.483 29.762 -0.211 0.000 1.404 476 H HN 0.555 nan 8.280 nan 0.000 0.544 477 Q N -0.437 119.127 119.800 -0.394 0.000 2.083 477 Q HA -0.064 4.281 4.340 0.009 0.000 0.198 477 Q C 2.480 178.186 176.000 -0.490 0.000 0.969 477 Q CA 1.465 56.840 55.803 -0.713 0.000 0.838 477 Q CB 0.156 28.605 28.738 -0.482 0.000 0.900 477 Q HN 0.324 nan 8.270 nan 0.000 0.436 478 V N 1.303 121.123 119.914 -0.157 0.000 2.282 478 V HA -0.320 3.805 4.120 0.009 0.000 0.249 478 V C 2.447 178.448 176.094 -0.155 0.000 1.057 478 V CA 2.159 64.442 62.300 -0.029 0.000 1.032 478 V CB -0.975 30.968 31.823 0.201 0.000 0.645 478 V HN 0.499 nan 8.190 nan 0.000 0.447 479 S N -0.753 114.863 115.700 -0.141 0.000 2.402 479 S HA -0.197 4.278 4.470 0.009 0.000 0.229 479 S C 1.970 176.389 174.600 -0.302 0.000 1.021 479 S CA 1.709 59.691 58.200 -0.362 0.000 0.974 479 S CB -0.490 62.615 63.200 -0.158 0.000 0.800 479 S HN 0.505 nan 8.310 nan 0.000 0.484 480 M N 1.354 120.777 119.600 -0.295 0.000 2.132 480 M HA 0.024 4.509 4.480 0.009 0.000 0.263 480 M C 2.529 178.766 176.300 -0.106 0.000 1.065 480 M CA 1.557 56.710 55.300 -0.245 0.000 1.122 480 M CB -0.840 31.473 32.600 -0.479 0.000 1.365 480 M HN 0.598 nan 8.290 nan 0.000 0.411 481 G N -0.240 108.500 108.800 -0.101 0.000 2.421 481 G HA2 -0.161 3.804 3.960 0.009 0.000 0.217 481 G HA3 -0.161 3.804 3.960 0.009 0.000 0.217 481 G C 1.407 176.293 174.900 -0.024 0.000 1.143 481 G CA 0.370 45.513 45.100 0.071 0.000 0.784 481 G HN 0.236 nan 8.290 nan 0.000 0.541 482 M N 0.521 119.926 119.600 -0.325 0.000 2.229 482 M HA 0.051 4.536 4.480 0.009 0.000 0.264 482 M C 2.238 178.213 176.300 -0.542 0.000 1.063 482 M CA 0.979 55.847 55.300 -0.721 0.000 1.114 482 M CB -0.816 30.691 32.600 -1.821 0.000 1.387 482 M HN 0.290 nan 8.290 nan 0.000 0.420 483 K N -0.467 119.758 120.400 -0.291 0.000 2.097 483 K HA -0.226 4.100 4.320 0.009 0.000 0.206 483 K C 2.108 178.735 176.600 0.045 0.000 1.049 483 K CA 1.374 57.635 56.287 -0.044 0.000 0.933 483 K CB -0.255 32.265 32.500 0.035 0.000 0.717 483 K HN 0.260 nan 8.250 nan 0.000 0.442 484 Y N 0.815 121.088 120.300 -0.045 0.000 2.242 484 Y HA -0.166 4.390 4.550 0.009 0.000 0.291 484 Y C 1.794 177.712 175.900 0.029 0.000 1.137 484 Y CA 1.138 59.240 58.100 0.004 0.000 1.181 484 Y CB -0.232 38.233 38.460 0.008 0.000 0.989 484 Y HN 0.056 nan 8.280 nan 0.000 0.527 485 L N 0.973 122.119 121.223 -0.129 0.000 2.083 485 L HA -0.165 4.180 4.340 0.009 0.000 0.209 485 L C 2.516 179.383 176.870 -0.005 0.000 1.083 485 L CA 2.309 57.088 54.840 -0.102 0.000 0.752 485 L CB -0.805 41.277 42.059 0.038 0.000 0.899 485 L HN 0.494 nan 8.230 nan 0.000 0.433 486 E N -0.606 119.602 120.200 0.014 0.000 2.072 486 E HA -0.259 4.096 4.350 0.009 0.000 0.191 486 E C 1.931 178.551 176.600 0.033 0.000 0.985 486 E CA 1.368 57.820 56.400 0.088 0.000 0.801 486 E CB -0.161 29.652 29.700 0.188 0.000 0.750 486 E HN 0.596 nan 8.360 nan 0.000 0.452 487 E N 0.021 120.217 120.200 -0.007 0.000 2.153 487 E HA -0.093 4.262 4.350 0.009 0.000 0.194 487 E C 1.621 178.180 176.600 -0.069 0.000 0.988 487 E CA 1.293 57.679 56.400 -0.022 0.000 0.811 487 E CB 0.145 29.839 29.700 -0.009 0.000 0.746 487 E HN 0.129 nan 8.360 nan 0.000 0.466 488 S N 0.136 115.753 115.700 -0.138 0.000 2.605 488 S HA 0.071 4.546 4.470 0.009 0.000 0.217 488 S C -0.164 174.425 174.600 -0.018 0.000 0.958 488 S CA -0.110 58.044 58.200 -0.077 0.000 0.919 488 S CB 0.022 63.138 63.200 -0.139 0.000 0.780 488 S HN 0.320 nan 8.310 nan 0.000 0.507 489 N N 0.365 119.044 118.700 -0.035 0.000 2.756 489 N HA -0.154 4.591 4.740 0.009 0.000 0.248 489 N C -1.287 174.042 175.510 -0.301 0.000 1.062 489 N CA 0.426 53.404 53.050 -0.121 0.000 0.696 489 N CB -1.419 36.971 38.487 -0.161 0.000 0.946 489 N HN 0.335 nan 8.380 nan 0.000 0.548 490 F N -0.421 119.504 119.950 -0.041 0.000 2.522 490 F HA 0.617 5.150 4.527 0.010 0.000 0.324 490 F C 0.616 176.444 175.800 0.047 0.000 1.077 490 F CA -1.123 56.868 58.000 -0.015 0.000 0.944 490 F CB 1.332 40.319 39.000 -0.022 0.000 1.175 490 F HN -0.118 nan 8.300 nan 0.000 0.468 491 V N -0.647 119.403 119.914 0.227 0.000 2.483 491 V HA 0.392 4.517 4.120 0.009 0.000 0.295 491 V C 0.259 176.476 176.094 0.205 0.000 1.035 491 V CA -0.455 61.975 62.300 0.218 0.000 0.896 491 V CB 1.411 33.342 31.823 0.180 0.000 0.986 491 V HN 0.979 nan 8.190 nan 0.000 0.447 492 H N 4.157 123.321 119.070 0.156 0.000 2.317 492 H HA 0.194 4.755 4.556 0.009 0.000 0.304 492 H C 1.635 176.979 175.328 0.026 0.000 1.067 492 H CA 2.051 58.151 56.048 0.086 0.000 1.352 492 H CB 0.166 29.952 29.762 0.041 0.000 1.398 492 H HN 0.813 nan 8.280 nan 0.000 0.510 493 R N -1.441 119.192 120.500 0.222 0.000 3.603 493 R HA -0.175 4.170 4.340 0.009 0.000 0.479 493 R C -0.582 175.902 176.300 0.306 0.000 0.745 493 R CA 1.204 57.397 56.100 0.155 0.000 1.476 493 R CB -1.842 28.379 30.300 -0.131 0.000 2.147 493 R HN 0.487 nan 8.270 nan 0.000 0.447 494 D N 0.412 121.056 120.400 0.406 0.000 3.078 494 D HA 0.158 4.803 4.640 0.009 0.000 0.363 494 D C -1.194 175.240 176.300 0.223 0.000 1.391 494 D CA -0.360 53.790 54.000 0.249 0.000 0.754 494 D CB 0.311 41.132 40.800 0.034 0.000 1.238 494 D HN 0.053 nan 8.370 nan 0.000 0.500 495 L N 1.581 122.944 121.223 0.234 0.000 2.315 495 L HA 0.726 5.071 4.340 0.009 0.000 0.283 495 L C -0.626 176.238 176.870 -0.010 0.000 1.089 495 L CA 0.144 54.958 54.840 -0.043 0.000 0.833 495 L CB 0.507 42.577 42.059 0.018 0.000 1.170 495 L HN 0.190 nan 8.230 nan 0.000 0.442 496 A N 3.940 126.663 122.820 -0.162 0.000 2.606 496 A HA 0.738 5.063 4.320 0.009 0.000 0.293 496 A C 0.663 178.204 177.584 -0.073 0.000 1.082 496 A CA -0.156 51.709 52.037 -0.285 0.000 0.685 496 A CB 0.938 19.389 19.000 -0.914 0.000 1.284 496 A HN 0.971 nan 8.150 nan 0.000 0.408 497 A N 0.830 123.707 122.820 0.095 0.000 1.986 497 A HA -0.192 4.133 4.320 0.009 0.000 0.220 497 A C 1.947 179.531 177.584 -0.002 0.000 1.171 497 A CA 2.085 54.164 52.037 0.070 0.000 0.640 497 A CB -0.615 18.480 19.000 0.159 0.000 0.811 497 A HN 1.045 nan 8.150 nan 0.000 0.451 498 R N -0.920 119.553 120.500 -0.045 0.000 2.285 498 R HA -0.028 4.317 4.340 0.009 0.000 0.213 498 R C 0.139 176.393 176.300 -0.077 0.000 1.068 498 R CA 1.478 57.546 56.100 -0.054 0.000 1.004 498 R CB -0.406 29.851 30.300 -0.072 0.000 0.873 498 R HN 0.355 nan 8.270 nan 0.000 0.467 499 N N 0.554 119.188 118.700 -0.109 0.000 2.214 499 N HA 0.128 4.873 4.740 0.009 0.000 0.214 499 N C -1.057 174.384 175.510 -0.114 0.000 1.132 499 N CA 0.032 53.013 53.050 -0.115 0.000 0.856 499 N CB 1.449 39.859 38.487 -0.128 0.000 1.020 499 N HN -0.041 nan 8.380 nan 0.000 0.509 500 V N 1.910 121.770 119.914 -0.091 0.000 2.357 500 V HA 0.402 4.528 4.120 0.009 0.000 0.284 500 V C 0.029 176.070 176.094 -0.089 0.000 1.018 500 V CA -0.687 61.559 62.300 -0.089 0.000 0.841 500 V CB 1.807 33.585 31.823 -0.076 0.000 0.991 500 V HN 0.011 nan 8.190 nan 0.000 0.437 501 L N 5.371 126.535 121.223 -0.098 0.000 2.322 501 L HA 0.564 4.909 4.340 0.009 0.000 0.279 501 L C -0.394 176.382 176.870 -0.156 0.000 1.036 501 L CA -0.477 54.299 54.840 -0.107 0.000 0.807 501 L CB 1.673 43.680 42.059 -0.087 0.000 1.226 501 L HN 0.423 nan 8.230 nan 0.000 0.433 502 L N 3.096 124.213 121.223 -0.176 0.000 2.264 502 L HA 0.248 4.593 4.340 0.009 0.000 0.289 502 L C 0.871 177.621 176.870 -0.201 0.000 1.044 502 L CA -0.442 54.255 54.840 -0.239 0.000 0.807 502 L CB 1.641 43.468 42.059 -0.386 0.000 1.192 502 L HN 0.508 nan 8.230 nan 0.000 0.425 503 V N 1.134 120.915 119.914 -0.221 0.000 2.273 503 V HA -0.057 4.068 4.120 0.009 0.000 0.242 503 V C 1.154 177.226 176.094 -0.036 0.000 1.035 503 V CA 1.740 63.958 62.300 -0.136 0.000 1.013 503 V CB -0.343 31.363 31.823 -0.195 0.000 0.652 503 V HN 0.937 nan 8.190 nan 0.000 0.452 504 T N -3.967 110.594 114.554 0.011 0.000 2.858 504 T HA 0.298 4.653 4.350 0.009 0.000 0.285 504 T C 0.496 175.141 174.700 -0.092 0.000 1.052 504 T CA -0.438 61.679 62.100 0.028 0.000 1.009 504 T CB 1.988 70.950 68.868 0.157 0.000 1.241 504 T HN 0.060 nan 8.240 nan 0.000 0.542 505 Q N -0.755 118.988 119.800 -0.096 0.000 2.443 505 Q HA -0.128 4.217 4.340 0.009 0.000 0.213 505 Q C 0.718 176.441 176.000 -0.461 0.000 0.982 505 Q CA 1.323 56.944 55.803 -0.302 0.000 0.894 505 Q CB -0.125 28.502 28.738 -0.185 0.000 0.947 505 Q HN 0.648 nan 8.270 nan 0.000 0.480 506 H N -2.171 116.924 119.070 0.041 0.000 2.662 506 H HA 0.098 4.659 4.556 0.009 0.000 0.268 506 H C -1.147 174.292 175.328 0.185 0.000 1.152 506 H CA -0.068 56.030 56.048 0.084 0.000 1.072 506 H CB 0.703 30.518 29.762 0.088 0.000 1.660 506 H HN 0.060 nan 8.280 nan 0.000 0.584 507 Y N 1.633 121.943 120.300 0.017 0.000 2.307 507 Y HA 0.535 5.090 4.550 0.009 0.000 0.323 507 Y C -1.552 174.348 175.900 0.000 0.000 1.100 507 Y CA -1.425 56.703 58.100 0.048 0.000 1.140 507 Y CB 0.610 39.106 38.460 0.060 0.000 1.159 507 Y HN 0.122 nan 8.280 nan 0.000 0.436 508 A N 5.555 128.348 122.820 -0.044 0.000 2.320 508 A HA 0.925 5.250 4.320 0.009 0.000 0.334 508 A C -1.135 176.366 177.584 -0.139 0.000 1.147 508 A CA -0.827 51.129 52.037 -0.134 0.000 0.820 508 A CB 1.240 20.187 19.000 -0.088 0.000 1.218 508 A HN 0.680 nan 8.150 nan 0.000 0.482 509 K N 0.863 121.177 120.400 -0.145 0.000 2.498 509 K HA 0.505 4.831 4.320 0.009 0.000 0.254 509 K C -1.430 175.139 176.600 -0.051 0.000 0.933 509 K CA -0.399 55.829 56.287 -0.097 0.000 0.806 509 K CB 2.246 34.637 32.500 -0.181 0.000 1.301 509 K HN 0.652 nan 8.250 nan 0.000 0.432 510 I N 2.170 122.744 120.570 0.005 0.000 2.474 510 I HA 0.112 4.287 4.170 0.009 0.000 0.287 510 I C 0.668 176.795 176.117 0.017 0.000 1.048 510 I CA 0.343 61.626 61.300 -0.029 0.000 1.383 510 I CB 1.177 39.157 38.000 -0.034 0.000 1.412 510 I HN 0.709 nan 8.210 nan 0.000 0.531 511 S N 2.040 117.679 115.700 -0.102 0.000 2.971 511 S HA 0.520 4.995 4.470 0.009 0.000 0.320 511 S C -0.686 173.758 174.600 -0.259 0.000 1.111 511 S CA -0.826 57.339 58.200 -0.059 0.000 0.870 511 S CB 1.192 64.375 63.200 -0.029 0.000 1.331 511 S HN 0.663 nan 8.310 nan 0.000 0.635 512 D N 0.081 120.394 120.400 -0.144 0.000 2.927 512 D HA -0.126 4.519 4.640 0.009 0.000 0.236 512 D C -0.753 175.319 176.300 -0.379 0.000 1.163 512 D CA 0.485 54.368 54.000 -0.195 0.000 0.801 512 D CB -1.732 38.973 40.800 -0.158 0.000 0.975 512 D HN 0.442 nan 8.370 nan 0.000 0.413 513 F N -0.317 119.532 119.950 -0.168 0.000 2.695 513 F HA 0.258 4.790 4.527 0.008 0.000 0.301 513 F C 2.295 177.953 175.800 -0.237 0.000 1.182 513 F CA 0.234 58.078 58.000 -0.261 0.000 1.412 513 F CB -0.001 38.875 39.000 -0.207 0.000 1.056 513 F HN 0.336 nan 8.300 nan 0.000 0.522 514 G N -0.116 108.599 108.800 -0.141 0.000 2.470 514 G HA2 -0.137 3.828 3.960 0.009 0.000 0.220 514 G HA3 -0.137 3.828 3.960 0.009 0.000 0.220 514 G C 1.332 176.161 174.900 -0.119 0.000 1.121 514 G CA 0.568 45.595 45.100 -0.121 0.000 0.766 514 G HN 0.463 nan 8.290 nan 0.000 0.553 515 L N 0.525 121.646 121.223 -0.171 0.000 3.016 515 L HA 0.267 4.612 4.340 0.009 0.000 0.267 515 L C 0.474 177.203 176.870 -0.235 0.000 1.182 515 L CA -0.296 54.446 54.840 -0.163 0.000 0.997 515 L CB 0.749 42.742 42.059 -0.110 0.000 1.354 515 L HN -0.028 nan 8.230 nan 0.000 0.569 516 S N 0.750 116.323 115.700 -0.210 0.000 2.592 516 S HA 0.401 4.876 4.470 0.009 0.000 0.271 516 S C -0.019 174.500 174.600 -0.135 0.000 1.326 516 S CA -0.270 57.847 58.200 -0.138 0.000 1.024 516 S CB 0.947 64.167 63.200 0.033 0.000 0.921 516 S HN 0.045 nan 8.310 nan 0.000 0.527 517 K N 1.153 121.476 120.400 -0.128 0.000 2.482 517 K HA 0.510 4.835 4.320 0.009 0.000 0.251 517 K C -0.899 175.641 176.600 -0.101 0.000 0.936 517 K CA -0.583 55.550 56.287 -0.255 0.000 0.791 517 K CB 2.039 34.099 32.500 -0.733 0.000 1.213 517 K HN 0.640 nan 8.250 nan 0.000 0.428 518 A N 3.556 126.278 122.820 -0.163 0.000 2.362 518 A HA 0.358 4.683 4.320 0.009 0.000 0.276 518 A C -0.185 177.185 177.584 -0.355 0.000 1.153 518 A CA -0.449 51.277 52.037 -0.519 0.000 0.813 518 A CB -0.003 18.703 19.000 -0.489 0.000 1.081 518 A HN 0.464 nan 8.150 nan 0.000 0.507 519 L N 2.656 123.664 121.223 -0.358 0.000 2.397 519 L HA 0.269 4.614 4.340 0.009 0.000 0.271 519 L C 1.135 177.893 176.870 -0.186 0.000 1.148 519 L CA 0.415 55.142 54.840 -0.189 0.000 0.825 519 L CB 0.402 42.385 42.059 -0.126 0.000 1.117 519 L HN 0.788 nan 8.230 nan 0.000 0.456 520 R N 1.737 122.162 120.500 -0.125 0.000 2.774 520 R HA 0.239 4.584 4.340 0.009 0.000 0.269 520 R C 0.970 177.210 176.300 -0.100 0.000 1.068 520 R CA 0.253 56.288 56.100 -0.108 0.000 1.180 520 R CB 0.177 30.427 30.300 -0.084 0.000 1.077 520 R HN 0.783 nan 8.270 nan 0.000 0.513 521 A N 1.328 124.098 122.820 -0.083 0.000 2.239 521 A HA -0.111 4.214 4.320 0.009 0.000 0.209 521 A C 0.925 178.477 177.584 -0.052 0.000 1.171 521 A CA 1.260 53.257 52.037 -0.067 0.000 0.768 521 A CB -0.321 18.646 19.000 -0.055 0.000 0.790 521 A HN 0.839 nan 8.150 nan 0.000 0.478 522 D N -0.172 120.194 120.400 -0.056 0.000 2.392 522 D HA -0.006 4.639 4.640 0.009 0.000 0.206 522 D C 0.535 176.804 176.300 -0.052 0.000 1.046 522 D CA 0.450 54.423 54.000 -0.046 0.000 0.865 522 D CB -0.277 40.499 40.800 -0.040 0.000 0.969 522 D HN 0.700 nan 8.370 nan 0.000 0.509 523 E N -0.464 119.688 120.200 -0.081 0.000 2.235 523 E HA 0.416 4.771 4.350 0.009 0.000 0.265 523 E C -0.257 176.304 176.600 -0.065 0.000 0.940 523 E CA -0.842 55.485 56.400 -0.122 0.000 0.819 523 E CB 1.044 30.590 29.700 -0.256 0.000 1.206 523 E HN -0.308 nan 8.360 nan 0.000 0.409 524 N N -0.263 118.443 118.700 0.010 0.000 2.205 524 N HA 0.141 4.886 4.740 0.009 0.000 0.201 524 N C -1.323 174.329 175.510 0.238 0.000 1.128 524 N CA 0.092 53.222 53.050 0.133 0.000 0.867 524 N CB 0.144 38.738 38.487 0.179 0.000 0.996 524 N HN 0.545 nan 8.380 nan 0.000 0.503 525 Y N -2.668 117.665 120.300 0.056 0.000 2.677 525 Y HA 0.468 5.021 4.550 0.005 0.000 0.334 525 Y C -1.740 174.258 175.900 0.163 0.000 1.196 525 Y CA -1.837 56.327 58.100 0.106 0.000 1.059 525 Y CB 0.383 38.876 38.460 0.055 0.000 1.315 525 Y HN -0.094 nan 8.280 nan 0.000 0.455 526 Y N 2.550 122.922 120.300 0.120 0.000 2.360 526 Y HA 0.660 5.219 4.550 0.014 0.000 0.337 526 Y C -0.891 175.188 175.900 0.299 0.000 1.039 526 Y CA -1.171 56.966 58.100 0.061 0.000 1.109 526 Y CB 1.487 39.986 38.460 0.066 0.000 1.201 526 Y HN 0.674 nan 8.280 nan 0.000 0.458 527 K N 4.828 124.848 120.400 -0.632 0.000 2.235 527 K HA 0.701 5.026 4.320 0.009 0.000 0.266 527 K C -0.956 175.267 176.600 -0.628 0.000 0.980 527 K CA -0.294 55.825 56.287 -0.279 0.000 0.849 527 K CB 1.355 33.820 32.500 -0.059 0.000 1.098 527 K HN 0.917 nan 8.250 nan 0.000 0.445 534 W N 3.293 124.617 121.300 0.040 0.000 2.736 534 W HA 0.453 5.116 4.660 0.006 0.000 0.355 534 W C -2.080 174.346 176.519 -0.156 0.000 1.102 534 W CA -1.884 55.453 57.345 -0.015 0.000 1.164 534 W CB 0.008 29.522 29.460 0.090 0.000 1.422 534 W HN 0.152 nan 8.180 nan 0.000 0.572 535 P HA 0.081 nan 4.420 nan 0.000 0.237 535 P C 0.760 177.951 177.300 -0.182 0.000 1.788 535 P CA 0.149 63.199 63.100 -0.084 0.000 1.061 535 P CB 0.079 31.685 31.700 -0.156 0.000 1.967 536 V N 2.403 122.306 119.914 -0.017 0.000 2.407 536 V HA -0.264 3.861 4.120 0.009 0.000 0.248 536 V C 2.385 178.502 176.094 0.038 0.000 1.055 536 V CA 1.856 64.174 62.300 0.029 0.000 1.049 536 V CB -0.805 31.091 31.823 0.123 0.000 0.662 536 V HN 0.279 nan 8.190 nan 0.000 0.455 537 K N -0.752 119.663 120.400 0.025 0.000 2.228 537 K HA -0.191 4.134 4.320 0.009 0.000 0.205 537 K C 1.645 178.183 176.600 -0.102 0.000 1.045 537 K CA 1.577 57.748 56.287 -0.192 0.000 0.931 537 K CB -0.212 31.972 32.500 -0.526 0.000 0.727 537 K HN 0.615 nan 8.250 nan 0.000 0.458 538 W N -0.880 120.521 121.300 0.168 0.000 3.220 538 W HA 0.149 4.813 4.660 0.007 0.000 0.328 538 W C -0.223 176.634 176.519 0.564 0.000 1.205 538 W CA -0.443 57.122 57.345 0.367 0.000 1.773 538 W CB 0.156 29.789 29.460 0.288 0.000 1.086 538 W HN -0.038 nan 8.180 nan 0.000 0.622 539 Y N 0.769 121.228 120.300 0.266 0.000 2.299 539 Y HA 0.417 4.973 4.550 0.009 0.000 0.326 539 Y C 0.909 176.484 175.900 -0.542 0.000 1.164 539 Y CA -0.952 57.129 58.100 -0.031 0.000 1.234 539 Y CB 1.090 39.516 38.460 -0.057 0.000 1.219 539 Y HN -0.312 nan 8.280 nan 0.000 0.497 540 A N 4.609 126.991 122.820 -0.730 0.000 2.296 540 A HA 0.246 4.571 4.320 0.009 0.000 0.264 540 A C -1.900 175.091 177.584 -0.989 0.000 1.097 540 A CA -1.394 49.780 52.037 -1.438 0.000 0.811 540 A CB 0.036 18.496 19.000 -0.900 0.000 1.072 540 A HN 0.562 nan 8.150 nan 0.000 0.495 541 P HA -0.130 nan 4.420 nan 0.000 0.217 541 P C 1.201 178.186 177.300 -0.526 0.000 1.151 541 P CA 1.342 64.013 63.100 -0.714 0.000 0.828 541 P CB 0.057 31.191 31.700 -0.944 0.000 0.788 542 E N -0.465 119.436 120.200 -0.498 0.000 2.401 542 E HA -0.147 4.208 4.350 0.009 0.000 0.199 542 E C 1.197 177.582 176.600 -0.359 0.000 1.023 542 E CA 1.075 57.321 56.400 -0.256 0.000 0.859 542 E CB -1.393 28.149 29.700 -0.264 0.000 0.780 542 E HN 0.243 nan 8.360 nan 0.000 0.523 543 C N 0.226 119.177 119.300 -0.581 0.000 2.519 543 C HA 0.235 4.700 4.460 0.009 0.000 0.281 543 C C 2.692 177.460 174.990 -0.370 0.000 1.331 543 C CA -0.060 58.433 59.018 -0.875 0.000 1.725 543 C CB -0.653 26.298 27.740 -1.315 0.000 2.079 543 C HN 0.344 nan 8.230 nan 0.000 0.496 544 I N 1.677 122.112 120.570 -0.225 0.000 2.584 544 I HA -0.065 4.110 4.170 0.009 0.000 0.255 544 I C 1.914 177.912 176.117 -0.199 0.000 1.145 544 I CA 1.437 62.742 61.300 0.008 0.000 1.462 544 I CB -0.385 37.613 38.000 -0.003 0.000 1.102 544 I HN 0.415 nan 8.210 nan 0.000 0.433 545 N N -0.925 117.543 118.700 -0.387 0.000 2.402 545 N HA -0.019 4.726 4.740 0.009 0.000 0.174 545 N C 1.130 176.082 175.510 -0.929 0.000 1.027 545 N CA 0.793 53.466 53.050 -0.628 0.000 0.891 545 N CB 0.196 38.249 38.487 -0.723 0.000 1.016 545 N HN 0.270 nan 8.380 nan 0.000 0.439 546 Y N -1.923 118.076 120.300 -0.502 0.000 2.467 546 Y HA 0.184 4.735 4.550 0.003 0.000 0.259 546 Y C -0.269 175.343 175.900 -0.481 0.000 1.084 546 Y CA -0.414 57.391 58.100 -0.491 0.000 1.275 546 Y CB 0.491 38.757 38.460 -0.323 0.000 1.208 546 Y HN -0.099 nan 8.280 nan 0.000 0.511 547 Y N -0.855 119.465 120.300 0.033 0.000 4.786 547 Y HA -0.263 4.289 4.550 0.003 0.000 0.243 547 Y C -0.224 175.720 175.900 0.073 0.000 1.027 547 Y CA -0.654 57.528 58.100 0.136 0.000 2.052 547 Y CB -2.609 36.049 38.460 0.331 0.000 1.578 547 Y HN 0.047 nan 8.280 nan 0.000 0.655 548 K N 0.703 121.069 120.400 -0.056 0.000 2.234 548 K HA 0.595 4.920 4.320 0.009 0.000 0.282 548 K C -0.651 175.771 176.600 -0.297 0.000 1.039 548 K CA -0.430 55.854 56.287 -0.005 0.000 0.928 548 K CB 0.747 33.044 32.500 -0.339 0.000 1.039 548 K HN -0.014 nan 8.250 nan 0.000 0.470 549 F N 1.336 121.386 119.950 0.166 0.000 2.449 549 F HA 0.265 4.796 4.527 0.007 0.000 0.342 549 F C 0.572 176.479 175.800 0.179 0.000 1.127 549 F CA -0.575 57.479 58.000 0.090 0.000 0.975 549 F CB 1.747 40.808 39.000 0.102 0.000 1.146 549 F HN 0.565 nan 8.300 nan 0.000 0.444 550 S N 0.259 116.096 115.700 0.228 0.000 2.811 550 S HA 0.468 4.944 4.470 0.009 0.000 0.311 550 S C 0.547 175.265 174.600 0.197 0.000 1.152 550 S CA -0.552 57.781 58.200 0.221 0.000 0.864 550 S CB 1.407 64.703 63.200 0.161 0.000 1.226 550 S HN 0.318 nan 8.310 nan 0.000 0.541 551 S N 1.016 116.829 115.700 0.189 0.000 2.423 551 S HA -0.046 4.429 4.470 0.009 0.000 0.231 551 S C 1.623 176.331 174.600 0.181 0.000 1.014 551 S CA 0.881 59.228 58.200 0.245 0.000 0.965 551 S CB -0.385 62.977 63.200 0.268 0.000 0.785 551 S HN 0.647 nan 8.310 nan 0.000 0.495 552 K N 1.518 121.966 120.400 0.080 0.000 2.217 552 K HA 0.105 4.430 4.320 0.009 0.000 0.202 552 K C 2.152 178.791 176.600 0.066 0.000 1.051 552 K CA 0.813 57.105 56.287 0.009 0.000 0.952 552 K CB -0.420 32.077 32.500 -0.005 0.000 0.736 552 K HN 0.209 nan 8.250 nan 0.000 0.453 553 S N 2.114 117.853 115.700 0.065 0.000 2.380 553 S HA -0.170 4.305 4.470 0.009 0.000 0.229 553 S C 1.412 176.153 174.600 0.236 0.000 1.043 553 S CA 1.767 60.009 58.200 0.070 0.000 1.038 553 S CB -0.253 62.933 63.200 -0.023 0.000 0.872 553 S HN 0.306 nan 8.310 nan 0.000 0.456 554 D N 0.568 121.147 120.400 0.298 0.000 2.277 554 D HA 0.036 4.681 4.640 0.009 0.000 0.208 554 D C 1.917 178.486 176.300 0.449 0.000 0.962 554 D CA 0.351 54.625 54.000 0.457 0.000 0.865 554 D CB -0.272 40.882 40.800 0.590 0.000 0.939 554 D HN 0.210 nan 8.370 nan 0.000 0.510 555 V N 0.928 120.856 119.914 0.024 0.000 2.407 555 V HA -0.196 3.929 4.120 0.009 0.000 0.248 555 V C 2.153 178.354 176.094 0.179 0.000 1.055 555 V CA 1.156 63.256 62.300 -0.335 0.000 1.049 555 V CB -0.395 31.116 31.823 -0.519 0.000 0.662 555 V HN 0.408 nan 8.190 nan 0.000 0.455 556 W N 0.916 122.292 121.300 0.126 0.000 2.381 556 W HA -0.157 4.510 4.660 0.012 0.000 0.301 556 W C 2.389 179.150 176.519 0.404 0.000 1.205 556 W CA 1.882 59.385 57.345 0.264 0.000 1.285 556 W CB -0.364 29.215 29.460 0.198 0.000 1.133 556 W HN 0.326 nan 8.180 nan 0.000 0.521 557 S N 0.520 116.652 115.700 0.721 0.000 2.406 557 S HA -0.173 4.302 4.470 0.009 0.000 0.228 557 S C 1.473 176.442 174.600 0.615 0.000 1.020 557 S CA 1.180 59.827 58.200 0.745 0.000 0.965 557 S CB -0.867 62.755 63.200 0.703 0.000 0.798 557 S HN 0.303 nan 8.310 nan 0.000 0.488 558 F N 2.706 122.890 119.950 0.390 0.000 2.234 558 F HA 0.048 4.580 4.527 0.008 0.000 0.299 558 F C 2.110 178.026 175.800 0.193 0.000 1.087 558 F CA 1.053 59.242 58.000 0.316 0.000 1.340 558 F CB -0.746 38.490 39.000 0.394 0.000 1.031 558 F HN 0.206 nan 8.300 nan 0.000 0.500 559 G N -0.357 108.485 108.800 0.070 0.000 2.403 559 G HA2 -0.140 3.825 3.960 0.009 0.000 0.216 559 G HA3 -0.140 3.825 3.960 0.009 0.000 0.216 559 G C 1.644 176.601 174.900 0.095 0.000 1.154 559 G CA 0.993 45.920 45.100 -0.287 0.000 0.784 559 G HN 0.318 nan 8.290 nan 0.000 0.538 560 V N 0.993 121.165 119.914 0.429 0.000 2.591 560 V HA -0.058 4.068 4.120 0.009 0.000 0.249 560 V C 2.601 178.931 176.094 0.393 0.000 1.053 560 V CA 1.365 63.926 62.300 0.434 0.000 1.068 560 V CB -0.199 31.731 31.823 0.178 0.000 0.689 560 V HN 0.396 nan 8.190 nan 0.000 0.462 561 L N -0.241 121.181 121.223 0.332 0.000 2.083 561 L HA -0.135 4.210 4.340 0.009 0.000 0.209 561 L C 2.161 179.050 176.870 0.031 0.000 1.083 561 L CA 2.071 57.044 54.840 0.223 0.000 0.752 561 L CB -0.597 41.542 42.059 0.134 0.000 0.899 561 L HN 0.221 nan 8.230 nan 0.000 0.433 562 M N -2.239 117.281 119.600 -0.133 0.000 2.200 562 M HA -0.148 4.337 4.480 0.009 0.000 0.265 562 M C 2.105 178.526 176.300 0.202 0.000 1.066 562 M CA 1.902 57.146 55.300 -0.094 0.000 1.127 562 M CB -0.502 31.966 32.600 -0.220 0.000 1.379 562 M HN 0.543 nan 8.290 nan 0.000 0.420 563 W N 1.868 123.218 121.300 0.083 0.000 2.379 563 W HA -0.165 4.501 4.660 0.010 0.000 0.307 563 W C 1.920 178.509 176.519 0.118 0.000 1.200 563 W CA 1.704 59.147 57.345 0.164 0.000 1.297 563 W CB -0.062 29.545 29.460 0.245 0.000 1.140 563 W HN 0.156 nan 8.180 nan 0.000 0.507 564 E N 0.268 120.737 120.200 0.449 0.000 2.085 564 E HA -0.263 4.092 4.350 0.009 0.000 0.194 564 E C 2.332 178.882 176.600 -0.083 0.000 0.994 564 E CA 1.433 57.964 56.400 0.218 0.000 0.801 564 E CB -0.689 29.224 29.700 0.356 0.000 0.743 564 E HN 0.364 nan 8.360 nan 0.000 0.453 565 A N 1.042 123.782 122.820 -0.133 0.000 1.883 565 A HA -0.180 4.145 4.320 0.009 0.000 0.217 565 A C 1.861 179.066 177.584 -0.632 0.000 1.186 565 A CA 1.378 53.178 52.037 -0.394 0.000 0.624 565 A CB -0.854 17.856 19.000 -0.484 0.000 0.822 565 A HN 0.213 nan 8.150 nan 0.000 0.444 566 F N 0.163 119.887 119.950 -0.376 0.000 2.699 566 F HA 0.029 4.561 4.527 0.008 0.000 0.298 566 F C 2.067 177.601 175.800 -0.443 0.000 1.154 566 F CA 1.080 58.824 58.000 -0.426 0.000 1.457 566 F CB 0.162 38.994 39.000 -0.280 0.000 1.106 566 F HN 0.090 nan 8.300 nan 0.000 0.585 567 S N -2.051 113.412 115.700 -0.395 0.000 2.540 567 S HA 0.087 4.563 4.470 0.009 0.000 0.218 567 S C -0.519 174.074 174.600 -0.012 0.000 0.977 567 S CA -0.278 57.713 58.200 -0.349 0.000 0.918 567 S CB -0.388 62.245 63.200 -0.945 0.000 0.806 567 S HN 0.395 nan 8.310 nan 0.000 0.496 568 Y N 0.705 120.896 120.300 -0.182 0.000 3.178 568 Y HA -0.201 4.355 4.550 0.009 0.000 0.200 568 Y C 1.090 176.952 175.900 -0.064 0.000 1.427 568 Y CA 0.477 58.511 58.100 -0.111 0.000 1.250 568 Y CB -2.163 36.241 38.460 -0.093 0.000 1.421 568 Y HN 0.384 nan 8.280 nan 0.000 0.506 569 G N -0.223 108.581 108.800 0.007 0.000 2.221 569 G HA2 -0.276 3.690 3.960 0.009 0.000 0.265 569 G HA3 -0.276 3.690 3.960 0.009 0.000 0.265 569 G C 0.038 175.014 174.900 0.125 0.000 1.041 569 G CA 0.137 45.284 45.100 0.079 0.000 0.807 569 G HN 0.388 nan 8.290 nan 0.000 0.502 570 Q N -0.039 119.828 119.800 0.110 0.000 2.299 570 Q HA 0.361 4.706 4.340 0.009 0.000 0.246 570 Q C 0.875 177.079 176.000 0.340 0.000 0.935 570 Q CA -0.171 55.739 55.803 0.178 0.000 0.887 570 Q CB 0.867 29.684 28.738 0.132 0.000 1.223 570 Q HN 0.511 nan 8.270 nan 0.000 0.439 571 K N 3.043 123.625 120.400 0.304 0.000 2.485 571 K HA 0.086 4.412 4.320 0.009 0.000 0.277 571 K C -1.991 174.782 176.600 0.288 0.000 0.990 571 K CA -0.852 55.618 56.287 0.305 0.000 0.994 571 K CB -0.001 32.628 32.500 0.215 0.000 0.906 571 K HN 0.392 nan 8.250 nan 0.000 0.488 572 P HA 0.035 nan 4.420 nan 0.000 0.278 572 P C -0.962 176.143 177.300 -0.325 0.000 1.258 572 P CA -0.315 62.519 63.100 -0.443 0.000 0.811 572 P CB 0.320 31.616 31.700 -0.673 0.000 1.063 573 Y N -2.041 117.971 120.300 -0.480 0.000 3.108 573 Y HA -0.245 4.311 4.550 0.010 0.000 0.208 573 Y C 1.016 176.826 175.900 -0.149 0.000 1.245 573 Y CA 0.319 58.238 58.100 -0.301 0.000 1.171 573 Y CB -2.227 36.050 38.460 -0.306 0.000 1.331 573 Y HN 0.282 nan 8.280 nan 0.000 0.534 574 R N 0.782 121.288 120.500 0.009 0.000 2.500 574 R HA 0.116 4.461 4.340 0.009 0.000 0.281 574 R C 1.448 177.777 176.300 0.047 0.000 0.953 574 R CA 1.243 57.374 56.100 0.051 0.000 1.108 574 R CB -0.062 30.278 30.300 0.066 0.000 0.901 574 R HN 0.833 nan 8.270 nan 0.000 0.410 575 G N 2.404 111.233 108.800 0.048 0.000 2.168 575 G HA2 -0.321 3.644 3.960 0.009 0.000 0.257 575 G HA3 -0.321 3.644 3.960 0.009 0.000 0.257 575 G C 0.083 174.999 174.900 0.027 0.000 0.997 575 G CA 0.421 45.544 45.100 0.038 0.000 0.708 575 G HN 0.499 nan 8.290 nan 0.000 0.520 576 M N -0.055 119.561 119.600 0.026 0.000 2.436 576 M HA 0.427 4.912 4.480 0.009 0.000 0.331 576 M C 0.481 176.776 176.300 -0.007 0.000 1.135 576 M CA -0.710 54.592 55.300 0.005 0.000 0.987 576 M CB 1.716 34.318 32.600 0.003 0.000 1.687 576 M HN 0.093 nan 8.290 nan 0.000 0.445 577 K N 0.825 121.215 120.400 -0.017 0.000 2.107 577 K HA 0.366 4.691 4.320 0.009 0.000 0.251 577 K C 1.190 177.762 176.600 -0.047 0.000 1.012 577 K CA -0.300 55.977 56.287 -0.017 0.000 0.920 577 K CB 0.448 32.942 32.500 -0.011 0.000 1.033 577 K HN 0.882 nan 8.250 nan 0.000 0.478 578 G N 1.065 109.846 108.800 -0.031 0.000 2.649 578 G HA2 -0.397 3.568 3.960 0.009 0.000 0.220 578 G HA3 -0.397 3.568 3.960 0.009 0.000 0.220 578 G C 1.591 176.454 174.900 -0.062 0.000 1.189 578 G CA 1.885 46.961 45.100 -0.040 0.000 0.777 578 G HN 0.689 nan 8.290 nan 0.000 0.602 579 S N 0.260 115.936 115.700 -0.039 0.000 2.423 579 S HA -0.006 4.470 4.470 0.009 0.000 0.231 579 S C 1.995 176.560 174.600 -0.059 0.000 1.014 579 S CA 1.648 59.823 58.200 -0.042 0.000 0.965 579 S CB -0.222 62.962 63.200 -0.026 0.000 0.785 579 S HN 0.626 nan 8.310 nan 0.000 0.495 580 E N 0.861 121.023 120.200 -0.063 0.000 2.107 580 E HA -0.023 4.332 4.350 0.009 0.000 0.191 580 E C 2.080 178.612 176.600 -0.114 0.000 0.982 580 E CA 1.033 57.392 56.400 -0.068 0.000 0.809 580 E CB -0.281 29.390 29.700 -0.048 0.000 0.756 580 E HN 0.386 nan 8.360 nan 0.000 0.459 581 V N 1.149 120.950 119.914 -0.189 0.000 2.295 581 V HA -0.269 3.856 4.120 0.009 0.000 0.246 581 V C 2.282 178.218 176.094 -0.263 0.000 1.049 581 V CA 2.173 64.257 62.300 -0.360 0.000 1.024 581 V CB -0.715 30.773 31.823 -0.557 0.000 0.648 581 V HN 0.339 nan 8.190 nan 0.000 0.447 582 T N 0.466 114.915 114.554 -0.175 0.000 2.684 582 T HA -0.201 4.154 4.350 0.009 0.000 0.267 582 T C 2.079 176.737 174.700 -0.070 0.000 1.036 582 T CA 1.736 63.768 62.100 -0.114 0.000 1.148 582 T CB -0.515 68.304 68.868 -0.082 0.000 0.863 582 T HN 0.577 nan 8.240 nan 0.000 0.436 583 A N 1.351 124.131 122.820 -0.066 0.000 1.948 583 A HA -0.125 4.200 4.320 0.009 0.000 0.220 583 A C 2.307 179.868 177.584 -0.038 0.000 1.177 583 A CA 1.991 54.001 52.037 -0.045 0.000 0.636 583 A CB -0.720 18.254 19.000 -0.042 0.000 0.815 583 A HN 0.548 nan 8.150 nan 0.000 0.449 584 M N -0.668 118.899 119.600 -0.054 0.000 2.156 584 M HA -0.048 4.437 4.480 0.009 0.000 0.264 584 M C 1.935 178.231 176.300 -0.006 0.000 1.067 584 M CA 1.497 56.778 55.300 -0.032 0.000 1.131 584 M CB -0.271 32.307 32.600 -0.036 0.000 1.368 584 M HN 0.412 nan 8.290 nan 0.000 0.416 585 L N 0.108 121.326 121.223 -0.009 0.000 2.012 585 L HA -0.251 4.094 4.340 0.009 0.000 0.210 585 L C 2.441 179.379 176.870 0.113 0.000 1.073 585 L CA 1.857 56.749 54.840 0.086 0.000 0.748 585 L CB -0.957 41.170 42.059 0.114 0.000 0.891 585 L HN 0.418 nan 8.230 nan 0.000 0.431 586 E N 0.671 120.912 120.200 0.069 0.000 2.097 586 E HA -0.274 4.082 4.350 0.009 0.000 0.196 586 E C 1.987 178.540 176.600 -0.080 0.000 1.000 586 E CA 1.436 57.827 56.400 -0.016 0.000 0.804 586 E CB 0.076 29.767 29.700 -0.015 0.000 0.740 586 E HN 0.340 nan 8.360 nan 0.000 0.454 587 K N -1.007 119.368 120.400 -0.041 0.000 2.520 587 K HA -0.087 4.238 4.320 0.009 0.000 0.197 587 K C 1.158 177.738 176.600 -0.034 0.000 1.043 587 K CA 0.615 56.878 56.287 -0.040 0.000 0.944 587 K CB -0.112 32.375 32.500 -0.023 0.000 0.770 587 K HN 0.375 nan 8.250 nan 0.000 0.480 588 G N 1.352 110.140 108.800 -0.019 0.000 2.148 588 G HA2 -0.305 3.660 3.960 0.009 0.000 0.254 588 G HA3 -0.305 3.660 3.960 0.009 0.000 0.254 588 G C -0.582 174.341 174.900 0.037 0.000 0.981 588 G CA 0.055 45.162 45.100 0.013 0.000 0.670 588 G HN 0.418 nan 8.290 nan 0.000 0.528 589 E N 0.657 120.876 120.200 0.030 0.000 2.259 589 E HA 0.538 4.893 4.350 0.009 0.000 0.281 589 E C 0.651 177.260 176.600 0.016 0.000 1.037 589 E CA -0.490 55.927 56.400 0.028 0.000 0.854 589 E CB 0.741 30.452 29.700 0.017 0.000 1.051 589 E HN 0.139 nan 8.360 nan 0.000 0.409 590 R N 1.909 122.415 120.500 0.010 0.000 2.856 590 R HA 0.413 4.758 4.340 0.009 0.000 0.258 590 R C -0.068 176.166 176.300 -0.109 0.000 1.066 590 R CA -1.214 54.828 56.100 -0.095 0.000 1.045 590 R CB 0.719 31.052 30.300 0.056 0.000 1.178 590 R HN 0.544 nan 8.270 nan 0.000 0.499 591 M N 0.483 119.865 119.600 -0.363 0.000 2.248 591 M HA 0.198 4.683 4.480 0.009 0.000 0.337 591 M C 0.795 177.189 176.300 0.156 0.000 1.121 591 M CA 0.524 55.618 55.300 -0.343 0.000 1.155 591 M CB 0.809 32.849 32.600 -0.933 0.000 1.514 591 M HN 0.714 nan 8.290 nan 0.000 0.452 592 G N 2.095 110.994 108.800 0.165 0.000 2.664 592 G HA2 0.048 4.013 3.960 0.009 0.000 0.242 592 G HA3 0.048 4.013 3.960 0.009 0.000 0.242 592 G C -0.696 174.297 174.900 0.154 0.000 1.225 592 G CA -0.757 44.450 45.100 0.179 0.000 0.849 592 G HN 0.921 nan 8.290 nan 0.000 0.581 593 C N 2.383 121.369 119.300 -0.523 0.000 2.638 593 C HA 0.291 4.756 4.460 0.009 0.000 0.410 593 C C -1.249 173.607 174.990 -0.224 0.000 1.404 593 C CA -1.437 57.150 59.018 -0.718 0.000 1.651 593 C CB -0.761 26.445 27.740 -0.890 0.000 2.495 593 C HN 0.569 nan 8.230 nan 0.000 0.606 594 P HA 0.216 nan 4.420 nan 0.000 0.272 594 P C 0.518 177.746 177.300 -0.119 0.000 1.240 594 P CA 0.148 63.134 63.100 -0.191 0.000 0.791 594 P CB 0.477 31.998 31.700 -0.299 0.000 0.978 595 A N 1.899 124.678 122.820 -0.068 0.000 1.863 595 A HA -0.152 4.173 4.320 0.009 0.000 0.218 595 A C 1.798 179.378 177.584 -0.008 0.000 1.233 595 A CA 2.319 54.338 52.037 -0.029 0.000 0.655 595 A CB -1.807 17.185 19.000 -0.012 0.000 0.839 595 A HN 0.656 nan 8.150 nan 0.000 0.454 596 G N -2.076 106.755 108.800 0.052 0.000 3.820 596 G HA2 0.361 4.326 3.960 0.009 0.000 0.293 596 G HA3 0.361 4.326 3.960 0.009 0.000 0.293 596 G C -0.059 174.878 174.900 0.061 0.000 1.152 596 G CA 0.396 45.534 45.100 0.064 0.000 0.921 596 G HN 0.599 nan 8.290 nan 0.000 0.544 597 C N 1.606 120.888 119.300 -0.030 0.000 2.435 597 C HA 0.596 5.061 4.460 0.009 0.000 0.375 597 C C -1.881 172.999 174.990 -0.183 0.000 1.281 597 C CA -1.983 56.930 59.018 -0.176 0.000 1.963 597 C CB 0.794 28.329 27.740 -0.342 0.000 2.490 597 C HN 0.325 nan 8.230 nan 0.000 0.557 598 P HA 0.204 nan 4.420 nan 0.000 0.268 598 P C 0.676 177.867 177.300 -0.183 0.000 1.205 598 P CA -0.024 63.010 63.100 -0.110 0.000 0.771 598 P CB 0.431 32.114 31.700 -0.029 0.000 0.858 599 R N 1.851 122.292 120.500 -0.099 0.000 2.092 599 R HA -0.134 4.211 4.340 0.009 0.000 0.231 599 R C 1.500 177.720 176.300 -0.133 0.000 1.119 599 R CA 1.487 57.546 56.100 -0.068 0.000 0.970 599 R CB -0.256 30.032 30.300 -0.021 0.000 0.864 599 R HN 0.558 nan 8.270 nan 0.000 0.440 600 E N 0.086 120.135 120.200 -0.251 0.000 2.118 600 E HA -0.142 4.213 4.350 0.009 0.000 0.195 600 E C 1.908 178.239 176.600 -0.448 0.000 0.992 600 E CA 1.185 57.354 56.400 -0.384 0.000 0.804 600 E CB -0.058 29.267 29.700 -0.624 0.000 0.741 600 E HN 0.144 nan 8.360 nan 0.000 0.458 601 M N -1.025 118.262 119.600 -0.522 0.000 2.200 601 M HA -0.085 4.400 4.480 0.009 0.000 0.265 601 M C 1.989 178.060 176.300 -0.383 0.000 1.066 601 M CA 1.144 56.143 55.300 -0.502 0.000 1.127 601 M CB -0.602 31.552 32.600 -0.743 0.000 1.379 601 M HN 0.207 nan 8.290 nan 0.000 0.420 602 Y N 1.491 121.546 120.300 -0.409 0.000 2.395 602 Y HA -0.124 4.431 4.550 0.009 0.000 0.293 602 Y C 1.723 177.462 175.900 -0.269 0.000 1.123 602 Y CA 1.242 59.157 58.100 -0.308 0.000 1.227 602 Y CB -0.103 38.229 38.460 -0.212 0.000 1.012 602 Y HN 0.206 nan 8.280 nan 0.000 0.552 603 D N -0.099 120.092 120.400 -0.348 0.000 2.162 603 D HA -0.132 4.513 4.640 0.009 0.000 0.203 603 D C 2.144 178.224 176.300 -0.366 0.000 0.967 603 D CA 0.782 54.572 54.000 -0.349 0.000 0.840 603 D CB -0.361 40.324 40.800 -0.192 0.000 0.972 603 D HN 0.353 nan 8.370 nan 0.000 0.482 604 L N 0.772 121.796 121.223 -0.332 0.000 2.013 604 L HA -0.169 4.177 4.340 0.009 0.000 0.212 604 L C 2.229 178.831 176.870 -0.447 0.000 1.073 604 L CA 1.618 56.278 54.840 -0.300 0.000 0.753 604 L CB -0.552 41.380 42.059 -0.212 0.000 0.890 604 L HN 0.002 nan 8.230 nan 0.000 0.432 605 M N -1.083 118.132 119.600 -0.642 0.000 2.149 605 M HA -0.212 4.274 4.480 0.009 0.000 0.261 605 M C 1.789 177.291 176.300 -1.330 0.000 1.064 605 M CA 1.536 56.168 55.300 -1.114 0.000 1.102 605 M CB -0.506 31.328 32.600 -1.277 0.000 1.369 605 M HN 0.344 nan 8.290 nan 0.000 0.408 606 N N 0.284 118.475 118.700 -0.849 0.000 2.354 606 N HA -0.040 4.705 4.740 0.009 0.000 0.179 606 N C 1.641 176.971 175.510 -0.301 0.000 1.021 606 N CA 0.835 53.610 53.050 -0.459 0.000 0.887 606 N CB -0.034 38.242 38.487 -0.351 0.000 0.974 606 N HN 0.214 nan 8.380 nan 0.000 0.437 607 L N 1.117 122.143 121.223 -0.329 0.000 2.005 607 L HA -0.084 4.261 4.340 0.009 0.000 0.207 607 L C 2.327 179.077 176.870 -0.200 0.000 1.072 607 L CA 1.403 56.121 54.840 -0.202 0.000 0.744 607 L CB -0.800 41.151 42.059 -0.180 0.000 0.895 607 L HN 0.118 nan 8.230 nan 0.000 0.433 608 C N -1.115 117.989 119.300 -0.327 0.000 2.403 608 C HA -0.207 4.258 4.460 0.009 0.000 0.277 608 C C 1.623 176.456 174.990 -0.263 0.000 1.248 608 C CA 0.348 59.182 59.018 -0.307 0.000 1.762 608 C CB -1.331 26.157 27.740 -0.420 0.000 2.014 608 C HN 0.662 nan 8.230 nan 0.000 0.486 609 W N 1.153 122.171 121.300 -0.471 0.000 3.221 609 W HA 0.252 4.917 4.660 0.008 0.000 0.436 609 W C 0.422 176.783 176.519 -0.264 0.000 0.913 609 W CA -0.616 56.209 57.345 -0.867 0.000 2.004 609 W CB -1.781 27.107 29.460 -0.954 0.000 1.007 609 W HN 0.185 nan 8.180 nan 0.000 0.838 610 T N 1.359 116.005 114.554 0.154 0.000 2.829 610 T HA -0.163 4.192 4.350 0.009 0.000 0.293 610 T C 1.056 176.027 174.700 0.452 0.000 0.970 610 T CA 0.322 62.571 62.100 0.249 0.000 1.168 610 T CB 0.776 69.724 68.868 0.133 0.000 0.911 610 T HN 0.198 nan 8.240 nan 0.000 0.535 611 Y N 3.169 123.672 120.300 0.339 0.000 2.097 611 Y HA -0.128 4.426 4.550 0.007 0.000 0.282 611 Y C 1.347 177.333 175.900 0.144 0.000 1.152 611 Y CA 1.441 59.718 58.100 0.295 0.000 1.136 611 Y CB 0.169 38.727 38.460 0.163 0.000 0.975 611 Y HN 0.564 nan 8.280 nan 0.000 0.498 612 D N -0.269 120.282 120.400 0.252 0.000 2.280 612 D HA 0.115 4.760 4.640 0.009 0.000 0.243 612 D C 1.239 177.565 176.300 0.043 0.000 1.129 612 D CA 0.243 54.313 54.000 0.117 0.000 0.848 612 D CB 1.481 42.375 40.800 0.157 0.000 1.107 612 D HN 0.144 nan 8.370 nan 0.000 0.471 613 V N 2.292 122.183 119.914 -0.040 0.000 2.490 613 V HA -0.157 3.968 4.120 0.009 0.000 0.250 613 V C 1.942 178.020 176.094 -0.027 0.000 1.061 613 V CA 1.332 63.606 62.300 -0.042 0.000 1.064 613 V CB -0.826 30.934 31.823 -0.106 0.000 0.670 613 V HN 0.413 nan 8.190 nan 0.000 0.461 614 E N 1.378 121.559 120.200 -0.032 0.000 2.204 614 E HA -0.117 4.238 4.350 0.009 0.000 0.195 614 E C 1.917 178.515 176.600 -0.004 0.000 0.990 614 E CA 1.316 57.701 56.400 -0.025 0.000 0.821 614 E CB -0.277 29.407 29.700 -0.027 0.000 0.750 614 E HN 0.698 nan 8.360 nan 0.000 0.477 615 N N -0.153 118.555 118.700 0.013 0.000 2.299 615 N HA -0.007 4.738 4.740 0.009 0.000 0.187 615 N C 0.201 175.723 175.510 0.020 0.000 1.099 615 N CA -0.004 53.057 53.050 0.019 0.000 0.867 615 N CB 0.256 38.762 38.487 0.032 0.000 0.974 615 N HN 0.021 nan 8.380 nan 0.000 0.477 616 R N 2.679 123.195 120.500 0.027 0.000 2.537 616 R HA 0.105 4.450 4.340 0.009 0.000 0.280 616 R C -2.302 173.987 176.300 -0.018 0.000 1.058 616 R CA -1.018 55.095 56.100 0.022 0.000 1.057 616 R CB 0.462 30.799 30.300 0.061 0.000 0.973 616 R HN -0.023 nan 8.270 nan 0.000 0.438 617 P HA 0.057 nan 4.420 nan 0.000 0.271 617 P C -0.324 176.908 177.300 -0.114 0.000 1.216 617 P CA -0.141 62.920 63.100 -0.064 0.000 0.776 617 P CB 1.010 32.664 31.700 -0.076 0.000 0.881 618 G N 1.251 110.003 108.800 -0.080 0.000 2.616 618 G HA2 0.172 4.137 3.960 0.009 0.000 0.268 618 G HA3 0.172 4.137 3.960 0.009 0.000 0.268 618 G C 0.281 175.113 174.900 -0.113 0.000 1.213 618 G CA -0.617 44.427 45.100 -0.093 0.000 0.926 618 G HN 0.295 nan 8.290 nan 0.000 0.523 619 F N 0.609 120.541 119.950 -0.030 0.000 2.583 619 F HA -0.012 4.520 4.527 0.008 0.000 0.297 619 F C 2.655 178.425 175.800 -0.051 0.000 1.131 619 F CA 0.965 58.915 58.000 -0.084 0.000 1.467 619 F CB -0.090 38.845 39.000 -0.110 0.000 1.097 619 F HN 0.412 nan 8.300 nan 0.000 0.586 620 A N -0.169 122.733 122.820 0.137 0.000 1.872 620 A HA 0.049 4.374 4.320 0.009 0.000 0.214 620 A C 2.398 180.027 177.584 0.074 0.000 1.187 620 A CA 1.501 53.598 52.037 0.100 0.000 0.614 620 A CB -0.988 18.057 19.000 0.074 0.000 0.826 620 A HN 0.272 nan 8.150 nan 0.000 0.442 621 A N -0.859 121.985 122.820 0.040 0.000 1.975 621 A HA 0.217 4.542 4.320 0.009 0.000 0.215 621 A C 2.133 179.726 177.584 0.015 0.000 1.170 621 A CA 1.192 53.241 52.037 0.021 0.000 0.656 621 A CB -0.627 18.373 19.000 0.000 0.000 0.821 621 A HN 0.287 nan 8.150 nan 0.000 0.449 622 V N 0.408 120.315 119.914 -0.011 0.000 2.295 622 V HA -0.229 3.896 4.120 0.009 0.000 0.246 622 V C 2.682 178.818 176.094 0.069 0.000 1.049 622 V CA 2.270 64.568 62.300 -0.004 0.000 1.024 622 V CB -0.535 31.216 31.823 -0.120 0.000 0.648 622 V HN 0.654 nan 8.190 nan 0.000 0.447 623 E N -0.005 120.255 120.200 0.100 0.000 2.072 623 E HA -0.193 4.162 4.350 0.009 0.000 0.191 623 E C 2.190 178.875 176.600 0.142 0.000 0.985 623 E CA 1.092 57.578 56.400 0.144 0.000 0.801 623 E CB -0.240 29.539 29.700 0.132 0.000 0.750 623 E HN 0.386 nan 8.360 nan 0.000 0.452 624 L N 1.568 122.854 121.223 0.106 0.000 2.012 624 L HA -0.164 4.181 4.340 0.009 0.000 0.210 624 L C 2.506 179.426 176.870 0.082 0.000 1.073 624 L CA 1.791 56.685 54.840 0.091 0.000 0.748 624 L CB -0.614 41.486 42.059 0.069 0.000 0.891 624 L HN 0.044 nan 8.230 nan 0.000 0.431 625 R N -1.639 118.903 120.500 0.069 0.000 2.120 625 R HA -0.164 4.181 4.340 0.009 0.000 0.234 625 R C 1.982 178.337 176.300 0.092 0.000 1.123 625 R CA 1.134 57.274 56.100 0.067 0.000 0.975 625 R CB -0.349 29.969 30.300 0.030 0.000 0.866 625 R HN 0.242 nan 8.270 nan 0.000 0.446 626 L N 0.551 121.825 121.223 0.086 0.000 2.162 626 L HA 0.011 4.356 4.340 0.009 0.000 0.205 626 L C 2.246 179.051 176.870 -0.109 0.000 1.086 626 L CA 1.474 56.358 54.840 0.073 0.000 0.778 626 L CB -0.429 41.724 42.059 0.157 0.000 0.928 626 L HN -0.005 nan 8.230 nan 0.000 0.446 627 R N -0.490 119.893 120.500 -0.196 0.000 2.120 627 R HA -0.144 4.202 4.340 0.009 0.000 0.234 627 R C 1.827 178.228 176.300 0.168 0.000 1.123 627 R CA 1.796 57.775 56.100 -0.200 0.000 0.975 627 R CB -0.193 30.144 30.300 0.061 0.000 0.866 627 R HN 0.549 nan 8.270 nan 0.000 0.446 628 N N -0.862 117.933 118.700 0.158 0.000 2.135 628 N HA -0.193 4.552 4.740 0.009 0.000 0.186 628 N C 1.545 177.175 175.510 0.200 0.000 1.027 628 N CA 1.039 54.205 53.050 0.194 0.000 0.849 628 N CB -0.179 38.392 38.487 0.140 0.000 1.002 628 N HN 0.189 nan 8.380 nan 0.000 0.425 629 Y N 0.413 120.749 120.300 0.061 0.000 2.509 629 Y HA -0.132 4.423 4.550 0.009 0.000 0.293 629 Y C 1.900 177.819 175.900 0.032 0.000 1.133 629 Y CA 0.816 58.941 58.100 0.041 0.000 1.283 629 Y CB -0.239 38.238 38.460 0.029 0.000 1.001 629 Y HN 0.160 nan 8.280 nan 0.000 0.555 630 Y N -0.477 119.727 120.300 -0.161 0.000 2.293 630 Y HA -0.141 4.414 4.550 0.009 0.000 0.291 630 Y C 0.003 175.524 175.900 -0.632 0.000 1.137 630 Y CA 0.692 58.529 58.100 -0.438 0.000 1.202 630 Y CB -0.032 38.078 38.460 -0.583 0.000 0.990 630 Y HN 0.030 nan 8.280 nan 0.000 0.537 631 Y N 0.000 120.207 120.300 -0.155 0.000 2.660 631 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 631 Y CA 0.000 57.987 58.100 -0.189 0.000 1.940 631 Y CB 0.000 38.411 38.460 -0.081 0.000 1.050 631 Y HN 0.000 nan 8.280 nan 0.000 0.758