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 1xjd_1_A DATA FIRST_RESID 377 DATA SEQUENCE IEDFILHKML GKGSFGKVFL AEFKKTNQFF AIKALKKDVV LMDDDVECTM DATA SEQUENCE VEKRVLSLAW EHPFLTHMFC TFQTKENLFF VMEYLNGGDL MYHIQSCHKF DATA SEQUENCE DLSRATFYAA EIILGLQFLH SKGIVYRDLK LDNILLDKDG HIKIADFGMC DATA SEQUENCE KENMLGDAKT NXFCGTPDYI APEILLGQKY NHSVDWWSFG VLLYEMLIGQ DATA SEQUENCE SPFHGQDEEE LFHSIRMDNP FYPRWLEKEA KDLLVKLFVR EPEKRLGVRG DATA SEQUENCE DIRQHPLFRE INWEELERKE IDPXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQNMFRNFXF 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 377 I HA 0.000 nan 4.170 nan 0.000 0.288 377 I C 0.000 176.164 176.117 0.078 0.000 1.063 377 I CA 0.000 61.351 61.300 0.086 0.000 1.566 377 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 378 E N 1.063 121.262 120.200 -0.002 0.000 2.478 378 E HA -0.016 4.333 4.350 -0.002 0.000 0.198 378 E C 0.812 177.349 176.600 -0.104 0.000 1.046 378 E CA 0.923 57.299 56.400 -0.040 0.000 0.870 378 E CB -0.088 29.585 29.700 -0.045 0.000 0.818 378 E HN 0.478 nan 8.360 nan 0.000 0.527 379 D N -0.721 119.583 120.400 -0.161 0.000 2.349 379 D HA 0.004 4.643 4.640 -0.002 0.000 0.224 379 D C -0.356 175.639 176.300 -0.509 0.000 1.029 379 D CA 0.457 54.232 54.000 -0.374 0.000 0.879 379 D CB 0.158 40.708 40.800 -0.417 0.000 0.906 379 D HN 0.103 nan 8.370 nan 0.000 0.528 380 F N 0.025 119.924 119.950 -0.085 0.000 2.561 380 F HA 0.463 4.989 4.527 -0.001 0.000 0.321 380 F C 0.346 176.057 175.800 -0.147 0.000 1.065 380 F CA -1.043 56.920 58.000 -0.061 0.000 0.934 380 F CB 1.798 40.797 39.000 -0.002 0.000 1.215 380 F HN -0.378 nan 8.300 nan 0.000 0.471 381 I N 3.544 124.111 120.570 -0.004 0.000 2.339 381 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 381 I C -0.786 175.169 176.117 -0.270 0.000 0.994 381 I CA -0.536 60.629 61.300 -0.225 0.000 1.191 381 I CB 1.326 39.071 38.000 -0.425 0.000 1.343 381 I HN 0.328 nan 8.210 nan 0.000 0.458 382 L N 6.915 128.004 121.223 -0.223 0.000 2.328 382 L HA 0.232 4.571 4.340 -0.002 0.000 0.280 382 L C 1.353 178.163 176.870 -0.099 0.000 1.111 382 L CA -0.414 54.341 54.840 -0.142 0.000 0.909 382 L CB -0.165 41.739 42.059 -0.259 0.000 1.277 382 L HN 0.686 nan 8.230 nan 0.000 0.433 383 H N 2.908 122.030 119.070 0.086 0.000 2.353 383 H HA -0.041 4.514 4.556 -0.002 0.000 0.300 383 H C 0.443 175.854 175.328 0.138 0.000 1.090 383 H CA 1.060 57.178 56.048 0.117 0.000 1.327 383 H CB 0.335 30.200 29.762 0.172 0.000 1.383 383 H HN 0.566 nan 8.280 nan 0.000 0.508 384 K N -0.827 119.756 120.400 0.306 0.000 2.607 384 K HA 0.300 4.619 4.320 -0.002 0.000 0.287 384 K C -1.182 175.617 176.600 0.330 0.000 0.996 384 K CA -0.783 55.665 56.287 0.267 0.000 0.876 384 K CB 1.796 34.408 32.500 0.186 0.000 1.496 384 K HN -0.094 nan 8.250 nan 0.000 0.415 385 M N 3.553 123.292 119.600 0.232 0.000 2.084 385 M HA 0.211 4.690 4.480 -0.002 0.000 0.351 385 M C -0.325 175.948 176.300 -0.044 0.000 1.240 385 M CA -0.603 54.707 55.300 0.016 0.000 1.083 385 M CB 0.545 33.118 32.600 -0.046 0.000 1.593 385 M HN 0.784 nan 8.290 nan 0.000 0.463 386 L N 4.233 125.407 121.223 -0.082 0.000 2.179 386 L HA 0.295 4.634 4.340 -0.002 0.000 0.208 386 L C 1.142 177.964 176.870 -0.079 0.000 1.096 386 L CA 0.609 55.425 54.840 -0.039 0.000 0.779 386 L CB -0.350 41.717 42.059 0.014 0.000 0.922 386 L HN 0.933 nan 8.230 nan 0.000 0.443 387 G N -0.082 108.631 108.800 -0.146 0.000 2.343 387 G HA2 0.152 4.111 3.960 -0.002 0.000 0.289 387 G HA3 0.152 4.111 3.960 -0.002 0.000 0.289 387 G C -1.795 173.011 174.900 -0.156 0.000 1.295 387 G CA -0.786 44.240 45.100 -0.123 0.000 0.869 387 G HN 0.047 nan 8.290 nan 0.000 0.522 388 K N -0.165 120.171 120.400 -0.107 0.000 2.413 388 K HA 0.734 5.053 4.320 -0.002 0.000 0.257 388 K C 0.288 176.837 176.600 -0.085 0.000 0.946 388 K CA -0.470 55.760 56.287 -0.095 0.000 0.823 388 K CB 2.283 34.745 32.500 -0.064 0.000 1.109 388 K HN 0.956 nan 8.250 nan 0.000 0.427 389 G N 0.921 109.663 108.800 -0.097 0.000 2.671 389 G HA2 0.152 4.111 3.960 -0.002 0.000 0.275 389 G HA3 0.152 4.111 3.960 -0.002 0.000 0.275 389 G C 0.549 175.355 174.900 -0.157 0.000 1.368 389 G CA -0.797 44.222 45.100 -0.135 0.000 1.044 389 G HN 0.560 nan 8.290 nan 0.000 0.543 390 S N -0.750 114.788 115.700 -0.269 0.000 2.433 390 S HA -0.215 4.254 4.470 -0.002 0.000 0.276 390 S C 0.549 175.016 174.600 -0.222 0.000 1.122 390 S CA 2.573 60.547 58.200 -0.376 0.000 1.277 390 S CB -0.639 62.122 63.200 -0.732 0.000 1.198 390 S HN 0.618 nan 8.310 nan 0.000 0.440 391 F N -1.697 118.191 119.950 -0.103 0.000 2.588 391 F HA 0.711 5.237 4.527 -0.002 0.000 0.310 391 F C 0.155 175.897 175.800 -0.096 0.000 1.082 391 F CA -1.058 56.892 58.000 -0.085 0.000 0.929 391 F CB 0.729 39.688 39.000 -0.069 0.000 1.254 391 F HN 0.499 nan 8.300 nan 0.000 0.455 392 G N 1.836 110.738 108.800 0.169 0.000 2.819 392 G HA2 0.004 3.963 3.960 -0.002 0.000 0.682 392 G HA3 0.004 3.963 3.960 -0.002 0.000 0.682 392 G C -1.166 173.750 174.900 0.028 0.000 1.481 392 G CA -1.056 44.092 45.100 0.079 0.000 0.904 392 G HN 0.737 nan 8.290 nan 0.000 0.563 393 K N -0.709 119.695 120.400 0.007 0.000 2.087 393 K HA 0.684 5.003 4.320 -0.002 0.000 0.255 393 K C 0.137 176.602 176.600 -0.226 0.000 0.988 393 K CA -0.704 55.483 56.287 -0.166 0.000 0.915 393 K CB 1.908 34.243 32.500 -0.275 0.000 1.043 393 K HN 0.596 nan 8.250 nan 0.000 0.457 394 V N 3.024 122.707 119.914 -0.385 0.000 2.448 394 V HA 0.444 4.563 4.120 -0.002 0.000 0.295 394 V C -0.804 175.053 176.094 -0.396 0.000 1.025 394 V CA -0.758 61.413 62.300 -0.216 0.000 0.859 394 V CB 0.667 32.446 31.823 -0.073 0.000 0.988 394 V HN 0.497 nan 8.190 nan 0.000 0.431 395 F N 3.823 123.842 119.950 0.116 0.000 2.522 395 F HA 0.615 5.141 4.527 -0.002 0.000 0.324 395 F C -0.177 175.692 175.800 0.114 0.000 1.077 395 F CA -1.027 57.037 58.000 0.107 0.000 0.944 395 F CB 1.803 40.862 39.000 0.099 0.000 1.175 395 F HN 0.326 nan 8.300 nan 0.000 0.468 396 L N 3.123 124.525 121.223 0.298 0.000 2.315 396 L HA 0.694 5.033 4.340 -0.002 0.000 0.283 396 L C -0.400 176.625 176.870 0.258 0.000 1.089 396 L CA -0.135 54.823 54.840 0.197 0.000 0.833 396 L CB -0.319 41.814 42.059 0.124 0.000 1.170 396 L HN 0.641 nan 8.230 nan 0.000 0.442 397 A N 5.010 127.961 122.820 0.219 0.000 2.355 397 A HA 0.615 4.934 4.320 -0.002 0.000 0.317 397 A C -0.704 176.945 177.584 0.110 0.000 1.094 397 A CA -0.657 51.488 52.037 0.180 0.000 0.764 397 A CB 0.898 19.958 19.000 0.099 0.000 1.230 397 A HN 0.741 nan 8.150 nan 0.000 0.448 398 E N 2.058 122.230 120.200 -0.046 0.000 2.151 398 E HA 0.414 4.763 4.350 -0.002 0.000 0.275 398 E C -1.579 175.121 176.600 0.166 0.000 0.936 398 E CA -0.569 55.618 56.400 -0.355 0.000 0.777 398 E CB 0.835 30.100 29.700 -0.724 0.000 1.108 398 E HN 0.493 nan 8.360 nan 0.000 0.401 399 F N 5.870 125.897 119.950 0.127 0.000 2.439 399 F HA 0.211 4.738 4.527 -0.001 0.000 0.356 399 F C 1.000 176.711 175.800 -0.148 0.000 1.161 399 F CA -0.289 57.649 58.000 -0.102 0.000 1.151 399 F CB 0.250 39.288 39.000 0.063 0.000 1.222 399 F HN 0.613 nan 8.300 nan 0.000 0.558 400 K N 3.540 123.629 120.400 -0.518 0.000 2.090 400 K HA -0.308 4.011 4.320 -0.002 0.000 0.218 400 K C 1.662 177.995 176.600 -0.444 0.000 1.055 400 K CA 2.505 58.532 56.287 -0.432 0.000 0.941 400 K CB -0.110 32.144 32.500 -0.409 0.000 0.722 400 K HN 0.601 nan 8.250 nan 0.000 0.458 401 K N -0.131 119.815 120.400 -0.757 0.000 2.442 401 K HA -0.071 4.248 4.320 -0.002 0.000 0.198 401 K C 1.716 178.199 176.600 -0.197 0.000 1.042 401 K CA 1.531 57.540 56.287 -0.464 0.000 0.958 401 K CB 0.142 32.329 32.500 -0.521 0.000 0.766 401 K HN 0.423 nan 8.250 nan 0.000 0.474 402 T N -3.914 110.583 114.554 -0.095 0.000 3.016 402 T HA 0.128 4.477 4.350 -0.002 0.000 0.271 402 T C 0.407 175.176 174.700 0.116 0.000 0.968 402 T CA -0.448 61.712 62.100 0.101 0.000 0.891 402 T CB 0.259 69.299 68.868 0.288 0.000 1.149 402 T HN 0.021 nan 8.240 nan 0.000 0.524 403 N N 1.150 119.903 118.700 0.089 0.000 2.909 403 N HA -0.148 4.592 4.740 -0.002 0.000 0.242 403 N C -0.514 175.157 175.510 0.269 0.000 0.975 403 N CA 0.780 53.926 53.050 0.161 0.000 0.921 403 N CB -1.265 37.326 38.487 0.172 0.000 1.112 403 N HN 0.682 nan 8.380 nan 0.000 0.581 404 Q N -0.292 119.640 119.800 0.221 0.000 2.304 404 Q HA 0.363 4.703 4.340 -0.002 0.000 0.260 404 Q C -0.266 175.749 176.000 0.025 0.000 0.965 404 Q CA 0.143 56.032 55.803 0.144 0.000 0.898 404 Q CB 0.453 29.236 28.738 0.076 0.000 1.196 404 Q HN 0.072 nan 8.270 nan 0.000 0.402 405 F N 1.894 121.688 119.950 -0.259 0.000 2.425 405 F HA 0.542 5.068 4.527 -0.002 0.000 0.331 405 F C -0.248 175.273 175.800 -0.464 0.000 1.085 405 F CA -0.464 57.421 58.000 -0.192 0.000 1.028 405 F CB 0.776 39.662 39.000 -0.190 0.000 1.177 405 F HN 0.400 nan 8.300 nan 0.000 0.487 406 F N 0.095 120.231 119.950 0.309 0.000 2.692 406 F HA 0.720 5.246 4.527 -0.002 0.000 0.320 406 F C -0.532 175.426 175.800 0.264 0.000 1.123 406 F CA -1.464 56.740 58.000 0.340 0.000 0.961 406 F CB 1.339 40.516 39.000 0.294 0.000 1.383 406 F HN 0.414 nan 8.300 nan 0.000 0.483 407 A N 1.890 125.028 122.820 0.530 0.000 2.273 407 A HA 0.796 5.115 4.320 -0.002 0.000 0.315 407 A C -1.024 176.758 177.584 0.331 0.000 1.256 407 A CA -0.409 51.852 52.037 0.372 0.000 0.851 407 A CB 0.067 19.282 19.000 0.358 0.000 1.172 407 A HN 0.632 nan 8.150 nan 0.000 0.508 408 I N 2.246 122.986 120.570 0.283 0.000 2.354 408 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 408 I C 0.228 176.549 176.117 0.340 0.000 0.989 408 I CA -0.514 60.952 61.300 0.277 0.000 1.188 408 I CB 1.904 39.995 38.000 0.153 0.000 1.342 408 I HN 0.656 nan 8.210 nan 0.000 0.457 409 K N 5.844 126.448 120.400 0.340 0.000 2.234 409 K HA 0.678 4.997 4.320 -0.002 0.000 0.277 409 K C -0.769 176.059 176.600 0.379 0.000 1.038 409 K CA -0.354 56.097 56.287 0.274 0.000 0.888 409 K CB 1.167 33.738 32.500 0.119 0.000 1.091 409 K HN 0.743 nan 8.250 nan 0.000 0.467 410 A N 5.459 128.469 122.820 0.318 0.000 2.318 410 A HA 0.622 4.941 4.320 -0.002 0.000 0.324 410 A C -1.136 176.428 177.584 -0.034 0.000 1.170 410 A CA -0.840 51.270 52.037 0.123 0.000 0.810 410 A CB 0.549 19.792 19.000 0.405 0.000 1.198 410 A HN 0.733 nan 8.150 nan 0.000 0.484 411 L N 1.913 122.973 121.223 -0.270 0.000 2.386 411 L HA 0.437 4.776 4.340 -0.002 0.000 0.271 411 L C -0.322 176.329 176.870 -0.365 0.000 0.993 411 L CA -0.640 54.047 54.840 -0.255 0.000 0.819 411 L CB 2.412 44.298 42.059 -0.287 0.000 1.294 411 L HN 0.677 nan 8.230 nan 0.000 0.414 412 K N 2.792 123.041 120.400 -0.251 0.000 2.273 412 K HA 0.228 4.547 4.320 -0.002 0.000 0.287 412 K C 0.488 176.928 176.600 -0.267 0.000 1.089 412 K CA -0.439 55.716 56.287 -0.221 0.000 0.909 412 K CB 1.198 33.631 32.500 -0.111 0.000 1.123 412 K HN 0.428 nan 8.250 nan 0.000 0.473 413 K N 1.400 121.592 120.400 -0.347 0.000 2.077 413 K HA -0.305 4.014 4.320 -0.002 0.000 0.213 413 K C 1.559 178.096 176.600 -0.105 0.000 1.051 413 K CA 2.194 58.250 56.287 -0.385 0.000 0.929 413 K CB -0.073 32.275 32.500 -0.252 0.000 0.715 413 K HN 0.598 nan 8.250 nan 0.000 0.451 414 D N 0.624 120.993 120.400 -0.053 0.000 2.123 414 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 414 D C 1.763 178.054 176.300 -0.015 0.000 0.992 414 D CA 1.508 55.505 54.000 -0.004 0.000 0.833 414 D CB 0.058 40.854 40.800 -0.006 0.000 0.954 414 D HN 0.124 nan 8.370 nan 0.000 0.455 415 V N -1.477 118.409 119.914 -0.047 0.000 2.951 415 V HA 0.016 4.135 4.120 -0.002 0.000 0.255 415 V C 2.240 178.303 176.094 -0.051 0.000 1.088 415 V CA 0.925 63.203 62.300 -0.036 0.000 1.109 415 V CB -0.270 31.534 31.823 -0.032 0.000 0.724 415 V HN 0.089 nan 8.190 nan 0.000 0.471 416 V N 0.431 120.283 119.914 -0.104 0.000 2.490 416 V HA -0.166 3.953 4.120 -0.002 0.000 0.250 416 V C 2.542 178.636 176.094 0.001 0.000 1.061 416 V CA 2.435 64.653 62.300 -0.137 0.000 1.064 416 V CB -0.457 31.174 31.823 -0.321 0.000 0.670 416 V HN 0.519 nan 8.190 nan 0.000 0.461 417 L N -1.463 119.803 121.223 0.072 0.000 2.095 417 L HA -0.084 4.255 4.340 -0.002 0.000 0.204 417 L C 2.566 179.454 176.870 0.030 0.000 1.080 417 L CA 0.997 55.887 54.840 0.083 0.000 0.759 417 L CB -0.419 41.697 42.059 0.095 0.000 0.914 417 L HN 0.252 nan 8.230 nan 0.000 0.439 418 M N -0.549 119.063 119.600 0.019 0.000 2.086 418 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 418 M C 1.236 177.545 176.300 0.014 0.000 1.067 418 M CA 1.586 56.893 55.300 0.012 0.000 1.116 418 M CB -0.988 31.617 32.600 0.008 0.000 1.348 418 M HN 0.161 nan 8.290 nan 0.000 0.407 419 D N 1.209 121.616 120.400 0.012 0.000 2.324 419 D HA -0.031 4.608 4.640 -0.002 0.000 0.235 419 D C -0.079 176.238 176.300 0.028 0.000 1.095 419 D CA 0.359 54.372 54.000 0.021 0.000 0.871 419 D CB -0.558 40.255 40.800 0.023 0.000 0.906 419 D HN 0.473 nan 8.370 nan 0.000 0.522 420 D N 0.788 121.203 120.400 0.024 0.000 2.730 420 D HA -0.219 4.420 4.640 -0.002 0.000 0.227 420 D C -0.863 175.462 176.300 0.041 0.000 1.196 420 D CA 0.406 54.423 54.000 0.029 0.000 0.620 420 D CB -1.094 39.721 40.800 0.024 0.000 1.012 420 D HN 0.194 nan 8.370 nan 0.000 0.411 421 D N 0.077 120.495 120.400 0.031 0.000 2.894 421 D HA 0.166 4.805 4.640 -0.002 0.000 0.273 421 D C 1.809 178.117 176.300 0.012 0.000 1.328 421 D CA -0.484 53.545 54.000 0.049 0.000 0.845 421 D CB 0.962 41.810 40.800 0.080 0.000 1.072 421 D HN 0.182 nan 8.370 nan 0.000 0.484 422 V N 0.263 120.214 119.914 0.061 0.000 2.358 422 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 422 V C 2.450 178.611 176.094 0.112 0.000 1.047 422 V CA 1.566 63.938 62.300 0.120 0.000 1.035 422 V CB -0.154 31.755 31.823 0.144 0.000 0.658 422 V HN 0.200 nan 8.190 nan 0.000 0.452 423 E N -0.102 120.163 120.200 0.107 0.000 2.152 423 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 423 E C 2.051 178.759 176.600 0.179 0.000 0.983 423 E CA 1.578 58.053 56.400 0.126 0.000 0.818 423 E CB -0.625 29.131 29.700 0.094 0.000 0.758 423 E HN 0.595 nan 8.360 nan 0.000 0.467 424 C N 0.458 119.886 119.300 0.212 0.000 2.422 424 C HA -0.118 4.341 4.460 -0.002 0.000 0.279 424 C C 2.748 178.072 174.990 0.556 0.000 1.305 424 C CA 1.646 60.878 59.018 0.357 0.000 1.757 424 C CB -1.501 26.530 27.740 0.485 0.000 1.962 424 C HN 0.736 nan 8.230 nan 0.000 0.499 425 T N -1.743 113.029 114.554 0.363 0.000 2.942 425 T HA -0.053 4.296 4.350 -0.002 0.000 0.265 425 T C 1.647 176.648 174.700 0.502 0.000 1.062 425 T CA 1.041 63.403 62.100 0.435 0.000 1.139 425 T CB -0.234 68.592 68.868 -0.070 0.000 0.883 425 T HN 0.248 nan 8.240 nan 0.000 0.468 426 M N 1.161 120.961 119.600 0.335 0.000 2.200 426 M HA 0.104 4.583 4.480 -0.002 0.000 0.265 426 M C 2.458 178.906 176.300 0.247 0.000 1.066 426 M CA 0.674 56.147 55.300 0.288 0.000 1.127 426 M CB -1.322 31.399 32.600 0.203 0.000 1.379 426 M HN 0.204 nan 8.290 nan 0.000 0.420 427 V N 0.525 120.583 119.914 0.241 0.000 2.255 427 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 427 V C 2.401 178.622 176.094 0.211 0.000 1.051 427 V CA 2.279 64.693 62.300 0.189 0.000 1.018 427 V CB -0.855 31.070 31.823 0.171 0.000 0.641 427 V HN 0.493 nan 8.190 nan 0.000 0.445 428 E N 0.365 120.739 120.200 0.289 0.000 2.085 428 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 428 E C 2.317 179.116 176.600 0.332 0.000 0.994 428 E CA 1.829 58.400 56.400 0.286 0.000 0.801 428 E CB -0.206 29.603 29.700 0.182 0.000 0.743 428 E HN 0.561 nan 8.360 nan 0.000 0.453 429 K N 0.328 120.994 120.400 0.444 0.000 2.063 429 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 429 K C 2.335 178.953 176.600 0.030 0.000 1.048 429 K CA 1.539 57.980 56.287 0.258 0.000 0.928 429 K CB -0.067 32.490 32.500 0.095 0.000 0.713 429 K HN -0.021 nan 8.250 nan 0.000 0.442 430 R N 0.003 120.537 120.500 0.058 0.000 2.073 430 R HA -0.080 4.260 4.340 -0.002 0.000 0.234 430 R C 2.201 178.494 176.300 -0.010 0.000 1.134 430 R CA 1.519 57.624 56.100 0.008 0.000 0.952 430 R CB -0.150 30.173 30.300 0.038 0.000 0.850 430 R HN 0.054 nan 8.270 nan 0.000 0.433 431 V N 0.869 120.776 119.914 -0.012 0.000 2.427 431 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 431 V C 2.183 178.148 176.094 -0.214 0.000 1.051 431 V CA 1.485 63.693 62.300 -0.154 0.000 1.048 431 V CB -0.388 31.295 31.823 -0.233 0.000 0.666 431 V HN 0.318 nan 8.190 nan 0.000 0.456 432 L N -0.233 120.965 121.223 -0.042 0.000 2.083 432 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 432 L C 2.609 179.528 176.870 0.082 0.000 1.083 432 L CA 1.472 56.358 54.840 0.076 0.000 0.752 432 L CB -0.505 41.690 42.059 0.227 0.000 0.899 432 L HN 0.307 nan 8.230 nan 0.000 0.433 433 S N -0.021 115.685 115.700 0.011 0.000 2.368 433 S HA -0.161 4.308 4.470 -0.002 0.000 0.224 433 S C 1.815 176.482 174.600 0.113 0.000 1.029 433 S CA 1.132 59.357 58.200 0.042 0.000 0.988 433 S CB -0.268 62.908 63.200 -0.041 0.000 0.838 433 S HN 0.264 nan 8.310 nan 0.000 0.462 434 L N 2.277 123.543 121.223 0.071 0.000 2.017 434 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 434 L C 2.327 179.324 176.870 0.211 0.000 1.073 434 L CA 1.946 56.861 54.840 0.125 0.000 0.745 434 L CB -1.031 41.059 42.059 0.052 0.000 0.894 434 L HN 0.246 nan 8.230 nan 0.000 0.432 435 A N -0.753 122.146 122.820 0.131 0.000 2.084 435 A HA -0.300 4.019 4.320 -0.002 0.000 0.221 435 A C 2.213 179.866 177.584 0.115 0.000 1.161 435 A CA 1.629 53.753 52.037 0.145 0.000 0.653 435 A CB -1.542 17.514 19.000 0.093 0.000 0.802 435 A HN 0.844 nan 8.150 nan 0.000 0.457 436 W N 0.743 121.949 121.300 -0.158 0.000 2.331 436 W HA -0.215 4.444 4.660 -0.002 0.000 0.291 436 W C 1.746 178.009 176.519 -0.425 0.000 1.214 436 W CA 1.994 59.026 57.345 -0.523 0.000 1.228 436 W CB -0.160 29.139 29.460 -0.268 0.000 1.135 436 W HN 0.631 nan 8.180 nan 0.000 0.537 437 E N -0.993 119.188 120.200 -0.032 0.000 2.204 437 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 437 E C 0.020 176.411 176.600 -0.348 0.000 0.989 437 E CA 0.826 57.167 56.400 -0.098 0.000 0.824 437 E CB -0.148 29.618 29.700 0.111 0.000 0.756 437 E HN 0.101 nan 8.360 nan 0.000 0.477 438 H N -1.028 117.708 119.070 -0.557 0.000 2.472 438 H HA 0.154 4.709 4.556 -0.001 0.000 0.338 438 H C -1.815 173.298 175.328 -0.359 0.000 1.133 438 H CA -2.087 53.571 56.048 -0.650 0.000 1.216 438 H CB 1.864 31.011 29.762 -1.025 0.000 1.497 438 H HN -0.145 nan 8.280 nan 0.000 0.500 439 P HA -0.096 nan 4.420 nan 0.000 0.225 439 P C 0.027 177.017 177.300 -0.516 0.000 1.156 439 P CA 0.900 63.557 63.100 -0.738 0.000 0.787 439 P CB 0.367 31.414 31.700 -1.088 0.000 0.802 440 F N -0.176 119.752 119.950 -0.037 0.000 2.668 440 F HA 0.349 4.875 4.527 -0.002 0.000 0.297 440 F C 1.026 176.880 175.800 0.090 0.000 1.124 440 F CA -0.554 57.485 58.000 0.065 0.000 1.353 440 F CB -0.433 38.638 39.000 0.118 0.000 0.992 440 F HN -0.224 nan 8.300 nan 0.000 0.524 441 L N -0.320 121.018 121.223 0.192 0.000 2.354 441 L HA 0.453 4.792 4.340 -0.002 0.000 0.269 441 L C 0.254 177.171 176.870 0.078 0.000 1.005 441 L CA -0.819 54.151 54.840 0.216 0.000 0.819 441 L CB 2.029 44.216 42.059 0.214 0.000 1.311 441 L HN -0.189 nan 8.230 nan 0.000 0.423 442 T N 1.054 115.734 114.554 0.210 0.000 2.888 442 T HA 0.159 4.509 4.350 -0.002 0.000 0.301 442 T C -0.191 174.642 174.700 0.222 0.000 1.001 442 T CA -0.180 61.981 62.100 0.101 0.000 1.147 442 T CB -0.082 68.883 68.868 0.161 0.000 0.931 442 T HN 0.258 nan 8.240 nan 0.000 0.541 443 H N 2.035 121.149 119.070 0.072 0.000 2.483 443 H HA 0.536 5.091 4.556 -0.002 0.000 0.338 443 H C 0.048 175.401 175.328 0.041 0.000 1.152 443 H CA -1.157 54.916 56.048 0.043 0.000 1.264 443 H CB 1.016 30.665 29.762 -0.187 0.000 1.510 443 H HN 0.533 nan 8.280 nan 0.000 0.530 444 M N 2.125 121.878 119.600 0.256 0.000 2.383 444 M HA 0.267 4.746 4.480 -0.002 0.000 0.325 444 M C -0.638 175.737 176.300 0.125 0.000 1.092 444 M CA -0.397 55.018 55.300 0.191 0.000 0.961 444 M CB 1.030 33.772 32.600 0.237 0.000 1.672 444 M HN 0.440 nan 8.290 nan 0.000 0.438 445 F N 2.661 122.843 119.950 0.388 0.000 2.317 445 F HA 0.174 4.700 4.527 -0.001 0.000 0.290 445 F C 1.126 177.047 175.800 0.202 0.000 1.075 445 F CA 0.286 58.450 58.000 0.274 0.000 1.380 445 F CB 0.504 39.620 39.000 0.194 0.000 1.093 445 F HN 0.808 nan 8.300 nan 0.000 0.524 446 C N -2.781 116.759 119.300 0.400 0.000 3.314 446 C HA 0.783 5.242 4.460 -0.002 0.000 0.344 446 C C -0.647 174.521 174.990 0.297 0.000 1.461 446 C CA -0.751 58.494 59.018 0.379 0.000 1.249 446 C CB 1.425 29.284 27.740 0.198 0.000 1.632 446 C HN 0.096 nan 8.230 nan 0.000 0.452 447 T N 0.757 115.459 114.554 0.247 0.000 2.923 447 T HA 0.829 5.178 4.350 -0.002 0.000 0.311 447 T C -1.444 173.336 174.700 0.134 0.000 1.183 447 T CA -0.149 61.927 62.100 -0.041 0.000 1.020 447 T CB 1.202 69.739 68.868 -0.552 0.000 1.165 447 T HN 1.746 nan 8.240 nan 0.000 0.482 448 F N 1.478 121.465 119.950 0.061 0.000 2.713 448 F HA 0.772 5.298 4.527 -0.001 0.000 0.311 448 F C -1.381 174.624 175.800 0.341 0.000 1.141 448 F CA -1.155 56.947 58.000 0.170 0.000 0.939 448 F CB 1.323 40.417 39.000 0.157 0.000 1.325 448 F HN 0.636 nan 8.300 nan 0.000 0.453 449 Q N 0.940 121.033 119.800 0.488 0.000 2.456 449 Q HA 0.770 5.109 4.340 -0.002 0.000 0.283 449 Q C -1.716 174.539 176.000 0.425 0.000 1.084 449 Q CA -0.876 55.130 55.803 0.338 0.000 0.801 449 Q CB 2.584 31.440 28.738 0.198 0.000 1.434 449 Q HN 0.812 nan 8.270 nan 0.000 0.419 450 T N 0.153 114.906 114.554 0.331 0.000 2.876 450 T HA 0.283 4.632 4.350 -0.002 0.000 0.277 450 T C 0.229 175.021 174.700 0.153 0.000 0.997 450 T CA -0.670 61.605 62.100 0.291 0.000 0.966 450 T CB 1.114 70.198 68.868 0.362 0.000 1.312 450 T HN 0.642 nan 8.240 nan 0.000 0.598 451 K N 0.015 120.488 120.400 0.122 0.000 2.458 451 K HA 0.133 4.452 4.320 -0.002 0.000 0.194 451 K C 0.618 177.248 176.600 0.049 0.000 1.024 451 K CA 0.652 56.988 56.287 0.083 0.000 1.108 451 K CB 0.156 32.702 32.500 0.077 0.000 0.846 451 K HN 0.471 nan 8.250 nan 0.000 0.518 452 E N -1.445 118.769 120.200 0.023 0.000 2.653 452 E HA 0.107 4.456 4.350 -0.002 0.000 0.218 452 E C -0.805 175.718 176.600 -0.128 0.000 0.911 452 E CA -0.162 56.224 56.400 -0.025 0.000 1.355 452 E CB 0.701 30.406 29.700 0.008 0.000 1.314 452 E HN 0.081 nan 8.360 nan 0.000 0.686 453 N N 0.256 118.843 118.700 -0.189 0.000 2.455 453 N HA 0.502 5.241 4.740 -0.002 0.000 0.278 453 N C -1.594 173.520 175.510 -0.660 0.000 1.291 453 N CA -0.555 52.212 53.050 -0.472 0.000 0.780 453 N CB 2.027 40.143 38.487 -0.619 0.000 1.520 453 N HN -0.140 nan 8.380 nan 0.000 0.486 454 L N 1.133 121.835 121.223 -0.868 0.000 2.346 454 L HA 0.627 4.966 4.340 -0.002 0.000 0.276 454 L C -1.290 175.094 176.870 -0.810 0.000 1.006 454 L CA -0.630 53.757 54.840 -0.755 0.000 0.817 454 L CB 0.949 42.484 42.059 -0.874 0.000 1.272 454 L HN 0.423 nan 8.230 nan 0.000 0.421 455 F N 1.879 121.653 119.950 -0.295 0.000 2.547 455 F HA 0.497 5.024 4.527 -0.001 0.000 0.316 455 F C -0.544 175.104 175.800 -0.253 0.000 1.121 455 F CA -0.491 57.305 58.000 -0.339 0.000 0.911 455 F CB 1.674 40.076 39.000 -0.998 0.000 1.179 455 F HN 0.092 nan 8.300 nan 0.000 0.443 456 F N 2.732 122.769 119.950 0.144 0.000 2.402 456 F HA 0.537 5.063 4.527 -0.002 0.000 0.355 456 F C -0.220 175.672 175.800 0.154 0.000 1.123 456 F CA -1.203 56.882 58.000 0.141 0.000 1.021 456 F CB 1.455 40.556 39.000 0.168 0.000 1.160 456 F HN 0.016 nan 8.300 nan 0.000 0.451 457 V N 5.808 125.899 119.914 0.294 0.000 2.320 457 V HA 0.339 4.458 4.120 -0.002 0.000 0.265 457 V C 0.190 176.513 176.094 0.383 0.000 1.048 457 V CA -0.296 62.151 62.300 0.245 0.000 0.865 457 V CB 0.349 32.224 31.823 0.088 0.000 1.043 457 V HN 0.735 nan 8.190 nan 0.000 0.474 458 M N 3.277 123.141 119.600 0.439 0.000 2.706 458 M HA 0.495 4.974 4.480 -0.002 0.000 0.304 458 M C 0.375 177.076 176.300 0.668 0.000 1.217 458 M CA -0.682 54.888 55.300 0.451 0.000 0.922 458 M CB 1.546 34.344 32.600 0.330 0.000 1.637 458 M HN 0.715 nan 8.290 nan 0.000 0.492 459 E N 0.792 121.315 120.200 0.538 0.000 2.398 459 E HA 0.013 4.362 4.350 -0.002 0.000 0.263 459 E C -1.480 175.418 176.600 0.496 0.000 1.046 459 E CA -0.362 56.447 56.400 0.681 0.000 0.908 459 E CB 0.544 30.483 29.700 0.397 0.000 0.963 459 E HN 0.539 nan 8.360 nan 0.000 0.431 460 Y N 3.746 124.237 120.300 0.318 0.000 2.327 460 Y HA 0.342 4.891 4.550 -0.002 0.000 0.336 460 Y C -1.250 174.731 175.900 0.136 0.000 1.035 460 Y CA -1.269 56.957 58.100 0.211 0.000 1.165 460 Y CB 0.674 39.251 38.460 0.195 0.000 1.181 460 Y HN 0.484 nan 8.280 nan 0.000 0.494 461 L N 7.297 128.387 121.223 -0.223 0.000 2.301 461 L HA 0.283 4.622 4.340 -0.002 0.000 0.278 461 L C 0.543 177.124 176.870 -0.482 0.000 1.022 461 L CA -0.652 54.003 54.840 -0.308 0.000 0.854 461 L CB 0.835 42.846 42.059 -0.080 0.000 1.226 461 L HN 0.746 nan 8.230 nan 0.000 0.429 462 N N 1.358 119.621 118.700 -0.728 0.000 2.571 462 N HA -0.082 4.657 4.740 -0.002 0.000 0.189 462 N C 1.399 176.837 175.510 -0.120 0.000 1.154 462 N CA 0.747 53.515 53.050 -0.469 0.000 0.907 462 N CB 0.072 38.319 38.487 -0.400 0.000 0.977 462 N HN 0.599 nan 8.380 nan 0.000 0.449 463 G N -1.093 107.666 108.800 -0.068 0.000 2.572 463 G HA2 0.376 4.335 3.960 -0.002 0.000 0.216 463 G HA3 0.376 4.335 3.960 -0.002 0.000 0.216 463 G C 0.726 175.755 174.900 0.215 0.000 1.133 463 G CA 0.125 45.265 45.100 0.067 0.000 0.791 463 G HN 0.735 nan 8.290 nan 0.000 0.538 464 G N 0.371 109.227 108.800 0.094 0.000 2.796 464 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.571 464 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.571 464 G C -0.451 174.504 174.900 0.091 0.000 1.370 464 G CA -0.131 44.994 45.100 0.042 0.000 0.856 464 G HN 0.688 nan 8.290 nan 0.000 0.538 465 D N -0.364 120.052 120.400 0.026 0.000 2.312 465 D HA 0.343 4.982 4.640 -0.002 0.000 0.248 465 D C 1.783 178.187 176.300 0.173 0.000 1.086 465 D CA -0.659 53.388 54.000 0.078 0.000 0.948 465 D CB 1.317 42.142 40.800 0.041 0.000 1.162 465 D HN 0.374 nan 8.370 nan 0.000 0.446 466 L N 0.165 121.510 121.223 0.203 0.000 2.141 466 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 466 L C 2.540 179.544 176.870 0.222 0.000 1.094 466 L CA 0.974 55.997 54.840 0.304 0.000 0.763 466 L CB -0.413 41.781 42.059 0.224 0.000 0.908 466 L HN 0.476 nan 8.230 nan 0.000 0.437 467 M N -0.332 119.350 119.600 0.138 0.000 2.080 467 M HA -0.304 4.175 4.480 -0.002 0.000 0.260 467 M C 2.225 178.572 176.300 0.078 0.000 1.068 467 M CA 1.973 57.331 55.300 0.096 0.000 1.109 467 M CB -0.773 31.881 32.600 0.092 0.000 1.342 467 M HN 0.205 nan 8.290 nan 0.000 0.405 468 Y N 0.060 120.334 120.300 -0.044 0.000 2.128 468 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 468 Y C 2.367 178.221 175.900 -0.076 0.000 1.154 468 Y CA 2.418 60.454 58.100 -0.107 0.000 1.149 468 Y CB -0.728 37.595 38.460 -0.228 0.000 0.976 468 Y HN 0.427 nan 8.280 nan 0.000 0.505 469 H N -0.620 118.493 119.070 0.072 0.000 2.387 469 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 469 H C 2.386 177.708 175.328 -0.011 0.000 1.090 469 H CA 1.702 57.794 56.048 0.074 0.000 1.332 469 H CB -0.211 29.775 29.762 0.374 0.000 1.386 469 H HN 0.336 nan 8.280 nan 0.000 0.516 470 I N 1.335 121.904 120.570 -0.001 0.000 2.394 470 I HA -0.200 3.969 4.170 -0.002 0.000 0.251 470 I C 2.206 178.260 176.117 -0.106 0.000 1.136 470 I CA 1.029 62.195 61.300 -0.223 0.000 1.425 470 I CB -0.735 37.100 38.000 -0.276 0.000 1.079 470 I HN 0.306 nan 8.210 nan 0.000 0.425 471 Q N 0.192 119.929 119.800 -0.105 0.000 2.079 471 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 471 Q C 2.325 178.291 176.000 -0.057 0.000 0.974 471 Q CA 2.071 57.817 55.803 -0.095 0.000 0.840 471 Q CB -0.095 28.576 28.738 -0.111 0.000 0.898 471 Q HN 0.575 nan 8.270 nan 0.000 0.430 472 S N -0.842 114.761 115.700 -0.161 0.000 2.446 472 S HA -0.040 4.429 4.470 -0.002 0.000 0.225 472 S C 1.963 176.575 174.600 0.021 0.000 1.016 472 S CA 0.539 58.679 58.200 -0.099 0.000 0.943 472 S CB -0.174 62.861 63.200 -0.275 0.000 0.786 472 S HN 0.344 nan 8.310 nan 0.000 0.508 473 C N 0.541 119.868 119.300 0.046 0.000 2.673 473 C HA 0.450 4.909 4.460 -0.002 0.000 0.264 473 C C 1.302 176.325 174.990 0.055 0.000 1.304 473 C CA 0.210 59.251 59.018 0.037 0.000 1.727 473 C CB -1.607 26.231 27.740 0.163 0.000 1.932 473 C HN 0.807 nan 8.230 nan 0.000 0.563 474 H N 1.008 120.032 119.070 -0.078 0.000 4.829 474 H HA -0.199 4.356 4.556 -0.002 0.000 0.080 474 H C 0.378 175.636 175.328 -0.116 0.000 0.582 474 H CA 1.858 57.858 56.048 -0.080 0.000 1.075 474 H CB -1.140 28.590 29.762 -0.053 0.000 0.466 474 H HN 0.623 nan 8.280 nan 0.000 0.746 475 K N -0.078 120.322 120.400 -0.001 0.000 2.642 475 K HA 0.493 4.812 4.320 -0.002 0.000 0.290 475 K C -1.756 174.845 176.600 0.001 0.000 1.006 475 K CA -0.798 55.426 56.287 -0.105 0.000 0.869 475 K CB 1.447 33.952 32.500 0.008 0.000 1.499 475 K HN -0.085 nan 8.250 nan 0.000 0.403 476 F N 1.125 121.113 119.950 0.063 0.000 2.425 476 F HA 0.300 4.826 4.527 -0.002 0.000 0.331 476 F C 0.569 176.371 175.800 0.003 0.000 1.085 476 F CA -0.988 57.033 58.000 0.034 0.000 1.028 476 F CB 1.396 40.438 39.000 0.070 0.000 1.177 476 F HN 0.749 nan 8.300 nan 0.000 0.487 477 D N 1.046 121.547 120.400 0.170 0.000 2.368 477 D HA 0.049 4.688 4.640 -0.002 0.000 0.240 477 D C 1.278 177.616 176.300 0.065 0.000 1.169 477 D CA -0.197 53.838 54.000 0.058 0.000 0.906 477 D CB 0.829 41.621 40.800 -0.013 0.000 1.187 477 D HN 0.441 nan 8.370 nan 0.000 0.435 478 L N 2.464 123.717 121.223 0.051 0.000 2.081 478 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 478 L C 2.010 178.882 176.870 0.002 0.000 1.080 478 L CA 1.800 56.665 54.840 0.041 0.000 0.754 478 L CB -0.850 41.229 42.059 0.034 0.000 0.893 478 L HN 0.483 nan 8.230 nan 0.000 0.433 479 S N -0.670 115.011 115.700 -0.031 0.000 2.368 479 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 479 S C 2.060 176.596 174.600 -0.106 0.000 1.030 479 S CA 1.401 59.566 58.200 -0.058 0.000 0.999 479 S CB -0.365 62.785 63.200 -0.083 0.000 0.844 479 S HN 0.500 nan 8.310 nan 0.000 0.459 480 R N 1.219 121.608 120.500 -0.185 0.000 2.066 480 R HA -0.029 4.310 4.340 -0.002 0.000 0.232 480 R C 2.381 178.430 176.300 -0.418 0.000 1.131 480 R CA 1.299 57.149 56.100 -0.417 0.000 0.955 480 R CB -0.494 29.509 30.300 -0.495 0.000 0.851 480 R HN 0.365 nan 8.270 nan 0.000 0.432 481 A N 0.028 122.798 122.820 -0.083 0.000 1.933 481 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 481 A C 2.153 179.817 177.584 0.134 0.000 1.175 481 A CA 1.988 54.110 52.037 0.141 0.000 0.628 481 A CB -0.830 18.307 19.000 0.228 0.000 0.814 481 A HN 0.461 nan 8.150 nan 0.000 0.444 482 T N -0.940 113.668 114.554 0.089 0.000 2.746 482 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 482 T C 1.594 176.429 174.700 0.224 0.000 1.039 482 T CA 1.528 63.728 62.100 0.167 0.000 1.142 482 T CB -0.374 68.541 68.868 0.079 0.000 0.866 482 T HN 0.486 nan 8.240 nan 0.000 0.444 483 F N 0.992 120.902 119.950 -0.067 0.000 2.102 483 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 483 F C 1.958 177.757 175.800 -0.003 0.000 1.105 483 F CA 1.174 59.105 58.000 -0.115 0.000 1.239 483 F CB -0.394 38.434 39.000 -0.286 0.000 0.991 483 F HN 0.129 nan 8.300 nan 0.000 0.474 484 Y N 0.381 120.723 120.300 0.070 0.000 2.200 484 Y HA -0.047 4.502 4.550 -0.002 0.000 0.290 484 Y C 2.631 178.546 175.900 0.025 0.000 1.137 484 Y CA 0.524 58.614 58.100 -0.017 0.000 1.163 484 Y CB -1.719 36.798 38.460 0.095 0.000 0.988 484 Y HN 0.159 nan 8.280 nan 0.000 0.518 485 A N 0.217 123.244 122.820 0.344 0.000 1.908 485 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 485 A C 2.542 180.376 177.584 0.416 0.000 1.181 485 A CA 2.089 54.429 52.037 0.505 0.000 0.627 485 A CB -1.198 18.155 19.000 0.588 0.000 0.818 485 A HN 0.382 nan 8.150 nan 0.000 0.445 486 A N -0.158 122.767 122.820 0.175 0.000 1.877 486 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 486 A C 1.925 179.460 177.584 -0.082 0.000 1.186 486 A CA 1.657 53.638 52.037 -0.093 0.000 0.620 486 A CB -0.559 18.152 19.000 -0.482 0.000 0.822 486 A HN 0.646 nan 8.150 nan 0.000 0.443 487 E N -0.474 119.516 120.200 -0.351 0.000 2.150 487 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 487 E C 1.843 178.293 176.600 -0.250 0.000 0.985 487 E CA 0.926 56.940 56.400 -0.642 0.000 0.814 487 E CB -0.246 28.659 29.700 -1.324 0.000 0.752 487 E HN 0.701 nan 8.360 nan 0.000 0.466 488 I N 0.981 121.519 120.570 -0.054 0.000 2.315 488 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 488 I C 2.340 178.452 176.117 -0.008 0.000 1.117 488 I CA 0.889 62.219 61.300 0.051 0.000 1.404 488 I CB -0.135 38.016 38.000 0.253 0.000 1.071 488 I HN 0.099 nan 8.210 nan 0.000 0.419 489 I N 0.569 121.136 120.570 -0.006 0.000 2.163 489 I HA -0.335 3.835 4.170 -0.002 0.000 0.243 489 I C 2.449 178.576 176.117 0.017 0.000 1.085 489 I CA 1.636 62.889 61.300 -0.078 0.000 1.347 489 I CB -0.255 37.706 38.000 -0.065 0.000 1.044 489 I HN 0.206 nan 8.210 nan 0.000 0.408 490 L N 0.108 121.420 121.223 0.149 0.000 2.083 490 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 490 L C 2.666 179.609 176.870 0.123 0.000 1.083 490 L CA 1.502 56.490 54.840 0.247 0.000 0.752 490 L CB -1.164 41.205 42.059 0.518 0.000 0.899 490 L HN 0.332 nan 8.230 nan 0.000 0.433 491 G N 0.065 108.941 108.800 0.128 0.000 2.421 491 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 491 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 491 G C 1.639 176.408 174.900 -0.218 0.000 1.171 491 G CA 0.485 45.528 45.100 -0.094 0.000 0.775 491 G HN 0.194 nan 8.290 nan 0.000 0.543 492 L N -0.210 120.843 121.223 -0.283 0.000 2.027 492 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 492 L C 3.190 179.667 176.870 -0.655 0.000 1.074 492 L CA 1.245 55.749 54.840 -0.561 0.000 0.745 492 L CB -0.458 41.123 42.059 -0.796 0.000 0.898 492 L HN 0.308 nan 8.230 nan 0.000 0.433 493 Q N -1.030 118.591 119.800 -0.299 0.000 2.170 493 Q HA -0.234 4.105 4.340 -0.002 0.000 0.203 493 Q C 2.062 178.012 176.000 -0.084 0.000 0.976 493 Q CA 1.577 57.316 55.803 -0.107 0.000 0.858 493 Q CB -0.152 28.610 28.738 0.040 0.000 0.907 493 Q HN 0.402 nan 8.270 nan 0.000 0.433 494 F N 1.188 120.981 119.950 -0.261 0.000 2.084 494 F HA -0.176 4.350 4.527 -0.001 0.000 0.296 494 F C 1.751 177.434 175.800 -0.194 0.000 1.111 494 F CA 1.211 59.059 58.000 -0.252 0.000 1.224 494 F CB -0.229 38.441 39.000 -0.551 0.000 0.991 494 F HN -0.057 nan 8.300 nan 0.000 0.471 495 L N -0.297 120.767 121.223 -0.265 0.000 2.042 495 L HA -0.299 4.040 4.340 -0.002 0.000 0.210 495 L C 2.576 179.365 176.870 -0.135 0.000 1.076 495 L CA 2.010 56.699 54.840 -0.253 0.000 0.749 495 L CB -1.148 40.834 42.059 -0.128 0.000 0.893 495 L HN 0.292 nan 8.230 nan 0.000 0.432 496 H N -1.069 117.903 119.070 -0.162 0.000 2.387 496 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 496 H C 2.536 177.751 175.328 -0.187 0.000 1.090 496 H CA 1.151 57.114 56.048 -0.140 0.000 1.332 496 H CB 0.098 29.796 29.762 -0.106 0.000 1.386 496 H HN 0.422 nan 8.280 nan 0.000 0.516 497 S N 0.653 116.296 115.700 -0.095 0.000 2.447 497 S HA -0.059 4.410 4.470 -0.002 0.000 0.233 497 S C 1.570 176.047 174.600 -0.206 0.000 1.006 497 S CA 0.736 58.850 58.200 -0.143 0.000 0.957 497 S CB 0.092 63.208 63.200 -0.140 0.000 0.773 497 S HN 0.183 nan 8.310 nan 0.000 0.507 498 K N 1.114 121.332 120.400 -0.304 0.000 2.446 498 K HA 0.281 4.600 4.320 -0.002 0.000 0.203 498 K C 1.092 177.598 176.600 -0.158 0.000 1.027 498 K CA 0.451 56.566 56.287 -0.286 0.000 1.166 498 K CB -0.252 31.971 32.500 -0.463 0.000 0.869 498 K HN 0.573 nan 8.250 nan 0.000 0.504 499 G N 1.807 110.541 108.800 -0.109 0.000 2.176 499 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.252 499 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.252 499 G C 0.005 174.885 174.900 -0.033 0.000 1.024 499 G CA 0.028 45.089 45.100 -0.065 0.000 0.755 499 G HN 0.328 nan 8.290 nan 0.000 0.507 500 I N -0.209 120.355 120.570 -0.010 0.000 2.474 500 I HA 0.511 4.680 4.170 -0.002 0.000 0.294 500 I C 0.068 176.276 176.117 0.151 0.000 1.005 500 I CA -1.283 60.047 61.300 0.049 0.000 1.113 500 I CB 2.305 40.319 38.000 0.024 0.000 1.289 500 I HN -0.122 nan 8.210 nan 0.000 0.436 501 V N 6.155 126.156 119.914 0.145 0.000 2.384 501 V HA 0.112 4.231 4.120 -0.002 0.000 0.287 501 V C 0.305 176.543 176.094 0.239 0.000 1.020 501 V CA -0.361 62.050 62.300 0.186 0.000 0.850 501 V CB 1.393 33.294 31.823 0.130 0.000 0.987 501 V HN 0.679 nan 8.190 nan 0.000 0.436 502 Y N 4.964 125.347 120.300 0.139 0.000 2.163 502 Y HA -0.111 4.438 4.550 -0.002 0.000 0.288 502 Y C 2.016 177.952 175.900 0.061 0.000 1.136 502 Y CA 1.731 59.894 58.100 0.106 0.000 1.147 502 Y CB 0.012 38.521 38.460 0.082 0.000 0.987 502 Y HN 0.695 nan 8.280 nan 0.000 0.509 503 R N -0.841 119.649 120.500 -0.018 0.000 4.010 503 R HA -0.267 4.072 4.340 -0.002 0.000 0.409 503 R C -0.232 175.886 176.300 -0.303 0.000 1.120 503 R CA 1.339 57.357 56.100 -0.137 0.000 1.244 503 R CB -1.994 28.258 30.300 -0.080 0.000 1.799 503 R HN 0.402 nan 8.270 nan 0.000 0.559 504 D N 0.140 120.158 120.400 -0.638 0.000 2.837 504 D HA 0.155 4.794 4.640 -0.002 0.000 0.340 504 D C -1.014 175.037 176.300 -0.415 0.000 1.451 504 D CA -0.411 53.242 54.000 -0.578 0.000 0.798 504 D CB 0.417 40.834 40.800 -0.639 0.000 1.169 504 D HN 0.025 nan 8.370 nan 0.000 0.449 505 L N 2.327 123.519 121.223 -0.051 0.000 2.433 505 L HA 0.330 4.669 4.340 -0.002 0.000 0.275 505 L C -0.185 176.536 176.870 -0.249 0.000 1.128 505 L CA 0.643 55.593 54.840 0.183 0.000 0.875 505 L CB -0.287 41.937 42.059 0.275 0.000 1.171 505 L HN 0.153 nan 8.230 nan 0.000 0.463 506 K N 3.077 123.287 120.400 -0.318 0.000 2.575 506 K HA 0.318 4.637 4.320 -0.002 0.000 0.279 506 K C 0.109 176.604 176.600 -0.175 0.000 0.969 506 K CA -0.962 54.897 56.287 -0.714 0.000 0.868 506 K CB 0.759 32.569 32.500 -1.150 0.000 1.457 506 K HN 0.369 nan 8.250 nan 0.000 0.426 507 L N 0.818 122.050 121.223 0.015 0.000 2.081 507 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 507 L C 1.103 178.003 176.870 0.050 0.000 1.080 507 L CA 1.964 56.861 54.840 0.094 0.000 0.754 507 L CB -0.629 41.525 42.059 0.158 0.000 0.893 507 L HN 0.758 nan 8.230 nan 0.000 0.433 508 D N -0.285 120.127 120.400 0.019 0.000 2.221 508 D HA -0.163 4.476 4.640 -0.002 0.000 0.204 508 D C 1.435 177.720 176.300 -0.024 0.000 0.982 508 D CA 0.930 54.932 54.000 0.004 0.000 0.857 508 D CB -0.210 40.583 40.800 -0.013 0.000 0.934 508 D HN 0.261 nan 8.370 nan 0.000 0.475 509 N N -0.004 118.670 118.700 -0.043 0.000 2.268 509 N HA 0.064 4.803 4.740 -0.002 0.000 0.204 509 N C -0.477 175.011 175.510 -0.037 0.000 1.124 509 N CA 0.084 53.105 53.050 -0.048 0.000 0.838 509 N CB 0.713 39.185 38.487 -0.025 0.000 0.994 509 N HN 0.153 nan 8.380 nan 0.000 0.489 510 I N 1.921 122.485 120.570 -0.010 0.000 2.328 510 I HA 0.318 4.487 4.170 -0.002 0.000 0.287 510 I C 0.115 176.228 176.117 -0.007 0.000 1.012 510 I CA -0.483 60.809 61.300 -0.013 0.000 1.195 510 I CB 0.845 38.847 38.000 0.003 0.000 1.350 510 I HN -0.215 nan 8.210 nan 0.000 0.464 511 L N 6.208 127.420 121.223 -0.018 0.000 2.334 511 L HA 0.581 4.920 4.340 -0.002 0.000 0.270 511 L C -0.295 176.564 176.870 -0.019 0.000 1.018 511 L CA -0.821 54.020 54.840 0.001 0.000 0.811 511 L CB 2.022 44.082 42.059 0.001 0.000 1.271 511 L HN 0.317 nan 8.230 nan 0.000 0.443 512 L N 1.251 122.477 121.223 0.003 0.000 2.307 512 L HA 0.378 4.717 4.340 -0.002 0.000 0.284 512 L C -0.295 176.566 176.870 -0.016 0.000 1.023 512 L CA -0.473 54.352 54.840 -0.024 0.000 0.810 512 L CB 1.686 43.728 42.059 -0.028 0.000 1.231 512 L HN 0.559 nan 8.230 nan 0.000 0.423 513 D N 1.692 122.091 120.400 -0.001 0.000 2.423 513 D HA 0.062 4.702 4.640 -0.002 0.000 0.255 513 D C 0.830 177.112 176.300 -0.030 0.000 1.174 513 D CA -0.337 53.653 54.000 -0.017 0.000 1.008 513 D CB 1.277 42.099 40.800 0.038 0.000 1.101 513 D HN 0.526 nan 8.370 nan 0.000 0.516 514 K N -0.039 120.330 120.400 -0.051 0.000 2.442 514 K HA -0.102 4.217 4.320 -0.002 0.000 0.198 514 K C 0.469 177.055 176.600 -0.023 0.000 1.042 514 K CA 1.091 57.347 56.287 -0.051 0.000 0.958 514 K CB -0.004 32.457 32.500 -0.065 0.000 0.766 514 K HN 0.224 nan 8.250 nan 0.000 0.474 515 D N -0.392 120.017 120.400 0.014 0.000 2.350 515 D HA 0.091 4.730 4.640 -0.002 0.000 0.213 515 D C 1.215 177.465 176.300 -0.083 0.000 1.031 515 D CA 0.573 54.588 54.000 0.024 0.000 0.861 515 D CB 0.419 41.317 40.800 0.165 0.000 0.926 515 D HN 0.372 nan 8.370 nan 0.000 0.520 516 G N -0.389 108.367 108.800 -0.074 0.000 2.176 516 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.232 516 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.232 516 G C 0.066 174.928 174.900 -0.063 0.000 0.986 516 G CA -0.154 44.871 45.100 -0.125 0.000 0.643 516 G HN 0.494 nan 8.290 nan 0.000 0.522 517 H N 0.316 119.491 119.070 0.174 0.000 2.505 517 H HA 0.587 5.142 4.556 -0.002 0.000 0.355 517 H C 0.959 176.344 175.328 0.095 0.000 1.179 517 H CA 0.541 56.726 56.048 0.229 0.000 1.343 517 H CB 1.397 31.331 29.762 0.285 0.000 1.501 517 H HN 0.511 nan 8.280 nan 0.000 0.569 518 I N -1.055 119.592 120.570 0.128 0.000 2.918 518 I HA 0.477 4.646 4.170 -0.002 0.000 0.316 518 I C -0.312 175.859 176.117 0.091 0.000 1.001 518 I CA -0.636 60.664 61.300 0.000 0.000 1.142 518 I CB 0.943 38.853 38.000 -0.149 0.000 1.356 518 I HN 0.296 nan 8.210 nan 0.000 0.524 519 K N 3.431 123.857 120.400 0.044 0.000 2.553 519 K HA 0.565 4.884 4.320 -0.002 0.000 0.250 519 K C -1.375 175.238 176.600 0.021 0.000 0.953 519 K CA -0.537 55.791 56.287 0.069 0.000 0.800 519 K CB 2.095 34.609 32.500 0.023 0.000 1.243 519 K HN 0.594 nan 8.250 nan 0.000 0.435 520 I N 2.604 123.196 120.570 0.038 0.000 2.529 520 I HA 0.274 4.443 4.170 -0.002 0.000 0.284 520 I C 0.244 176.273 176.117 -0.146 0.000 1.082 520 I CA 0.068 61.328 61.300 -0.068 0.000 1.406 520 I CB 1.203 39.131 38.000 -0.121 0.000 1.405 520 I HN 0.636 nan 8.210 nan 0.000 0.548 521 A N 4.230 126.866 122.820 -0.307 0.000 2.479 521 A HA 0.609 4.928 4.320 -0.002 0.000 0.296 521 A C -0.741 176.466 177.584 -0.629 0.000 1.121 521 A CA -0.427 51.328 52.037 -0.470 0.000 0.743 521 A CB 1.398 20.281 19.000 -0.195 0.000 1.323 521 A HN 0.759 nan 8.150 nan 0.000 0.415 522 D N -1.003 118.986 120.400 -0.684 0.000 4.693 522 D HA -0.144 4.495 4.640 -0.002 0.000 0.242 522 D C -0.827 175.152 176.300 -0.534 0.000 1.084 522 D CA 0.791 54.489 54.000 -0.504 0.000 1.227 522 D CB -1.116 39.489 40.800 -0.326 0.000 0.779 522 D HN 0.473 nan 8.370 nan 0.000 0.380 523 F N 0.592 120.536 119.950 -0.010 0.000 2.684 523 F HA 0.345 4.871 4.527 -0.002 0.000 0.298 523 F C 2.238 177.981 175.800 -0.096 0.000 1.120 523 F CA -0.045 57.989 58.000 0.057 0.000 1.332 523 F CB 0.825 39.895 39.000 0.116 0.000 0.986 523 F HN 0.374 nan 8.300 nan 0.000 0.524 524 G N 0.252 108.935 108.800 -0.196 0.000 2.498 524 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.219 524 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.219 524 G C 1.319 176.096 174.900 -0.204 0.000 1.119 524 G CA 0.507 45.387 45.100 -0.367 0.000 0.766 524 G HN 0.342 nan 8.290 nan 0.000 0.552 525 M N 0.279 119.770 119.600 -0.181 0.000 2.356 525 M HA 0.236 4.715 4.480 -0.002 0.000 0.262 525 M C 0.234 176.498 176.300 -0.060 0.000 1.097 525 M CA -0.546 54.672 55.300 -0.136 0.000 0.991 525 M CB 0.678 33.147 32.600 -0.219 0.000 1.450 525 M HN -0.028 nan 8.290 nan 0.000 0.495 526 C N 2.046 121.359 119.300 0.022 0.000 2.689 526 C HA 0.224 4.683 4.460 -0.002 0.000 0.409 526 C C 0.761 175.798 174.990 0.078 0.000 1.293 526 C CA -0.188 58.890 59.018 0.100 0.000 2.136 526 C CB -0.046 27.811 27.740 0.194 0.000 2.719 526 C HN 0.265 nan 8.230 nan 0.000 0.644 527 K N 1.827 122.274 120.400 0.079 0.000 2.413 527 K HA 0.430 4.749 4.320 -0.002 0.000 0.257 527 K C -0.393 176.233 176.600 0.043 0.000 0.946 527 K CA -0.004 56.315 56.287 0.052 0.000 0.823 527 K CB 0.706 33.229 32.500 0.039 0.000 1.109 527 K HN 0.750 nan 8.250 nan 0.000 0.427 528 E N 1.842 122.060 120.200 0.030 0.000 2.504 528 E HA 0.302 4.651 4.350 -0.002 0.000 0.253 528 E C -0.432 176.167 176.600 -0.002 0.000 1.151 528 E CA -0.788 55.620 56.400 0.014 0.000 0.972 528 E CB 0.558 30.267 29.700 0.015 0.000 1.247 528 E HN 0.752 nan 8.360 nan 0.000 0.519 529 N N -0.204 118.489 118.700 -0.012 0.000 2.714 529 N HA -0.167 4.573 4.740 -0.002 0.000 0.250 529 N C -0.659 174.836 175.510 -0.024 0.000 1.117 529 N CA -0.158 52.881 53.050 -0.018 0.000 0.719 529 N CB -0.294 38.185 38.487 -0.012 0.000 1.081 529 N HN 0.306 nan 8.380 nan 0.000 0.557 530 M N 1.826 121.411 119.600 -0.025 0.000 3.213 530 M HA 0.259 4.738 4.480 -0.002 0.000 0.275 530 M C -0.416 175.863 176.300 -0.036 0.000 1.424 530 M CA 0.365 55.647 55.300 -0.030 0.000 1.561 530 M CB -0.505 32.083 32.600 -0.021 0.000 1.109 530 M HN 0.126 nan 8.290 nan 0.000 0.552 531 L N 0.069 121.271 121.223 -0.035 0.000 2.333 531 L HA 0.847 5.186 4.340 -0.002 0.000 0.269 531 L C 1.225 178.077 176.870 -0.029 0.000 1.010 531 L CA -0.552 54.266 54.840 -0.038 0.000 0.818 531 L CB 1.750 43.788 42.059 -0.035 0.000 1.306 531 L HN 0.784 nan 8.230 nan 0.000 0.430 532 G N 2.269 111.051 108.800 -0.030 0.000 2.591 532 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.298 532 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.298 532 G C 0.296 175.191 174.900 -0.008 0.000 1.195 532 G CA 0.674 45.762 45.100 -0.019 0.000 0.989 532 G HN 0.958 nan 8.290 nan 0.000 0.551 533 D N 1.520 121.916 120.400 -0.006 0.000 2.336 533 D HA 0.571 5.210 4.640 -0.002 0.000 0.228 533 D C 1.092 177.386 176.300 -0.010 0.000 1.120 533 D CA 0.942 54.941 54.000 -0.000 0.000 0.839 533 D CB -0.348 40.451 40.800 -0.002 0.000 0.932 533 D HN 1.045 nan 8.370 nan 0.000 0.509 534 A N 0.547 123.356 122.820 -0.018 0.000 2.511 534 A HA 0.366 4.686 4.320 -0.002 0.000 0.242 534 A C 0.319 177.874 177.584 -0.049 0.000 1.069 534 A CA 0.020 52.036 52.037 -0.034 0.000 0.763 534 A CB 0.294 19.273 19.000 -0.036 0.000 1.001 534 A HN 0.214 nan 8.150 nan 0.000 0.498 535 K N 0.468 120.819 120.400 -0.082 0.000 2.443 535 K HA 0.677 4.996 4.320 -0.002 0.000 0.251 535 K C -0.471 175.997 176.600 -0.220 0.000 0.972 535 K CA -0.609 55.591 56.287 -0.146 0.000 0.833 535 K CB 2.369 34.800 32.500 -0.116 0.000 1.317 535 K HN 0.703 nan 8.250 nan 0.000 0.441 536 T N 0.132 114.434 114.554 -0.420 0.000 2.858 536 T HA 0.516 4.865 4.350 -0.002 0.000 0.285 536 T C -1.495 172.847 174.700 -0.597 0.000 1.052 536 T CA -0.629 61.214 62.100 -0.429 0.000 1.009 536 T CB 1.010 69.657 68.868 -0.367 0.000 1.241 536 T HN 0.836 nan 8.240 nan 0.000 0.542 540 C N 2.901 122.014 119.300 -0.312 0.000 3.306 540 C HA 1.065 5.524 4.460 -0.002 0.000 0.335 540 C C -0.089 174.736 174.990 -0.276 0.000 1.382 540 C CA -0.424 58.500 59.018 -0.157 0.000 1.254 540 C CB 1.216 28.943 27.740 -0.022 0.000 1.555 540 C HN 2.415 nan 8.230 nan 0.000 0.463 541 G N 0.485 109.201 108.800 -0.141 0.000 2.406 541 G HA2 0.419 4.378 3.960 -0.002 0.000 0.680 541 G HA3 0.419 4.378 3.960 -0.002 0.000 0.680 541 G C -0.829 174.061 174.900 -0.016 0.000 1.338 541 G CA -0.269 44.758 45.100 -0.122 0.000 0.941 541 G HN 1.439 nan 8.290 nan 0.000 0.633 542 T N 3.877 118.454 114.554 0.039 0.000 2.814 542 T HA 0.440 4.789 4.350 -0.002 0.000 0.297 542 T C -0.457 174.386 174.700 0.239 0.000 0.956 542 T CA -0.157 62.030 62.100 0.145 0.000 1.123 542 T CB 1.585 70.561 68.868 0.181 0.000 0.902 542 T HN 0.460 nan 8.240 nan 0.000 0.528 543 P HA -0.235 nan 4.420 nan 0.000 0.219 543 P C 1.161 178.625 177.300 0.273 0.000 1.158 543 P CA 1.355 64.652 63.100 0.330 0.000 0.895 543 P CB 0.228 32.072 31.700 0.240 0.000 0.792 544 D N -1.510 118.994 120.400 0.173 0.000 2.221 544 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 544 D C 1.577 177.848 176.300 -0.049 0.000 0.982 544 D CA 1.202 55.198 54.000 -0.007 0.000 0.857 544 D CB -0.348 40.317 40.800 -0.224 0.000 0.934 544 D HN 0.374 nan 8.370 nan 0.000 0.475 545 Y N 0.082 120.491 120.300 0.181 0.000 2.458 545 Y HA 0.277 4.826 4.550 -0.002 0.000 0.256 545 Y C 1.017 177.047 175.900 0.217 0.000 1.159 545 Y CA -0.441 57.798 58.100 0.232 0.000 1.261 545 Y CB 0.244 38.799 38.460 0.158 0.000 1.119 545 Y HN -0.186 nan 8.280 nan 0.000 0.524 546 I N 1.572 122.256 120.570 0.191 0.000 2.668 546 I HA 0.053 4.222 4.170 -0.002 0.000 0.285 546 I C 0.763 176.698 176.117 -0.302 0.000 1.168 546 I CA -0.329 60.909 61.300 -0.104 0.000 1.424 546 I CB 0.358 38.192 38.000 -0.277 0.000 1.377 546 I HN 0.119 nan 8.210 nan 0.000 0.560 547 A N 10.145 132.679 122.820 -0.477 0.000 2.445 547 A HA 0.270 4.589 4.320 -0.002 0.000 0.242 547 A C -1.117 175.914 177.584 -0.922 0.000 1.075 547 A CA -1.109 50.345 52.037 -0.971 0.000 0.777 547 A CB -0.145 18.524 19.000 -0.551 0.000 1.013 547 A HN 0.632 nan 8.150 nan 0.000 0.493 548 P HA -0.221 nan 4.420 nan 0.000 0.218 548 P C 0.982 177.996 177.300 -0.477 0.000 1.148 548 P CA 1.593 64.242 63.100 -0.752 0.000 0.822 548 P CB 0.060 31.283 31.700 -0.795 0.000 0.784 549 E N 0.440 120.388 120.200 -0.420 0.000 2.204 549 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 549 E C 2.177 178.641 176.600 -0.226 0.000 0.990 549 E CA 0.914 57.167 56.400 -0.246 0.000 0.821 549 E CB -1.139 28.469 29.700 -0.153 0.000 0.750 549 E HN 0.320 nan 8.360 nan 0.000 0.477 550 I N 1.013 121.362 120.570 -0.368 0.000 2.286 550 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 550 I C 2.616 178.591 176.117 -0.236 0.000 1.104 550 I CA 0.680 61.764 61.300 -0.360 0.000 1.397 550 I CB -0.164 37.438 38.000 -0.664 0.000 1.072 550 I HN 0.023 nan 8.210 nan 0.000 0.417 551 L N 0.217 121.243 121.223 -0.329 0.000 2.131 551 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 551 L C 2.128 178.915 176.870 -0.139 0.000 1.092 551 L CA 1.183 55.874 54.840 -0.248 0.000 0.759 551 L CB -0.390 41.441 42.059 -0.379 0.000 0.903 551 L HN 0.300 nan 8.230 nan 0.000 0.435 552 L N -0.321 120.814 121.223 -0.146 0.000 2.591 552 L HA 0.150 4.489 4.340 -0.002 0.000 0.228 552 L C 1.303 178.145 176.870 -0.046 0.000 1.133 552 L CA 0.364 55.148 54.840 -0.093 0.000 0.880 552 L CB -0.391 41.605 42.059 -0.106 0.000 1.033 552 L HN 0.457 nan 8.230 nan 0.000 0.450 553 G N 0.481 109.268 108.800 -0.021 0.000 2.176 553 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.252 553 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.252 553 G C 0.045 174.964 174.900 0.031 0.000 1.024 553 G CA -0.081 45.033 45.100 0.024 0.000 0.755 553 G HN 0.468 nan 8.290 nan 0.000 0.507 554 Q N -0.307 119.512 119.800 0.031 0.000 2.230 554 Q HA 0.525 4.864 4.340 -0.002 0.000 0.248 554 Q C 0.448 176.510 176.000 0.103 0.000 0.915 554 Q CA -0.600 55.228 55.803 0.042 0.000 0.900 554 Q CB 1.398 30.148 28.738 0.020 0.000 1.229 554 Q HN 0.325 nan 8.270 nan 0.000 0.439 555 K N 1.709 122.134 120.400 0.042 0.000 2.436 555 K HA 0.094 4.413 4.320 -0.002 0.000 0.275 555 K C -0.846 175.763 176.600 0.014 0.000 0.999 555 K CA 0.314 56.583 56.287 -0.029 0.000 0.980 555 K CB 0.258 32.720 32.500 -0.064 0.000 0.919 555 K HN 0.468 nan 8.250 nan 0.000 0.484 556 Y N -0.300 119.977 120.300 -0.039 0.000 2.669 556 Y HA 0.487 5.036 4.550 -0.002 0.000 0.335 556 Y C -0.562 175.320 175.900 -0.031 0.000 1.116 556 Y CA -1.390 56.683 58.100 -0.046 0.000 1.081 556 Y CB 0.924 39.341 38.460 -0.072 0.000 1.297 556 Y HN 0.693 nan 8.280 nan 0.000 0.484 557 N N -1.416 117.387 118.700 0.172 0.000 3.512 557 N HA 0.122 4.861 4.740 -0.002 0.000 0.360 557 N C 0.871 176.467 175.510 0.144 0.000 1.593 557 N CA 0.002 53.123 53.050 0.118 0.000 0.672 557 N CB -0.574 37.986 38.487 0.121 0.000 2.105 557 N HN 0.907 nan 8.380 nan 0.000 0.645 558 H N -0.815 118.218 119.070 -0.061 0.000 2.541 558 H HA -0.060 4.495 4.556 -0.002 0.000 0.289 558 H C 1.120 176.440 175.328 -0.014 0.000 1.054 558 H CA 1.662 57.555 56.048 -0.258 0.000 1.250 558 H CB -0.726 28.542 29.762 -0.823 0.000 1.369 558 H HN 0.563 nan 8.280 nan 0.000 0.578 559 S N 1.437 116.915 115.700 -0.369 0.000 2.402 559 S HA -0.195 4.274 4.470 -0.002 0.000 0.233 559 S C 2.301 176.962 174.600 0.102 0.000 1.030 559 S CA 1.785 59.934 58.200 -0.084 0.000 1.003 559 S CB -1.262 61.899 63.200 -0.065 0.000 0.813 559 S HN 0.461 nan 8.310 nan 0.000 0.477 560 V N -0.036 119.896 119.914 0.030 0.000 2.626 560 V HA -0.094 4.025 4.120 -0.002 0.000 0.252 560 V C 1.900 178.060 176.094 0.110 0.000 1.067 560 V CA 1.973 64.276 62.300 0.006 0.000 1.081 560 V CB -0.945 30.739 31.823 -0.232 0.000 0.686 560 V HN 0.239 nan 8.190 nan 0.000 0.468 561 D N -0.175 120.255 120.400 0.050 0.000 2.183 561 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 561 D C 1.781 178.076 176.300 -0.008 0.000 0.969 561 D CA 1.521 55.526 54.000 0.010 0.000 0.842 561 D CB -0.310 40.465 40.800 -0.041 0.000 0.957 561 D HN 0.728 nan 8.370 nan 0.000 0.484 562 W N 0.374 121.847 121.300 0.289 0.000 2.467 562 W HA -0.053 4.606 4.660 -0.002 0.000 0.275 562 W C 2.308 179.026 176.519 0.333 0.000 1.239 562 W CA -0.294 57.219 57.345 0.279 0.000 1.266 562 W CB -0.207 29.360 29.460 0.178 0.000 1.112 562 W HN 0.076 nan 8.180 nan 0.000 0.576 563 W N 0.838 122.336 121.300 0.331 0.000 2.441 563 W HA -0.143 4.517 4.660 -0.000 0.000 0.302 563 W C 1.857 178.578 176.519 0.337 0.000 1.191 563 W CA 1.881 59.406 57.345 0.300 0.000 1.327 563 W CB -0.809 28.770 29.460 0.199 0.000 1.128 563 W HN -0.283 nan 8.180 nan 0.000 0.522 564 S N 1.135 117.153 115.700 0.530 0.000 2.383 564 S HA -0.249 4.220 4.470 -0.002 0.000 0.229 564 S C 1.534 176.376 174.600 0.404 0.000 1.030 564 S CA 1.758 60.250 58.200 0.488 0.000 1.002 564 S CB -1.063 62.361 63.200 0.374 0.000 0.829 564 S HN 0.352 nan 8.310 nan 0.000 0.467 565 F N 2.641 122.710 119.950 0.200 0.000 2.134 565 F HA -0.021 4.505 4.527 -0.002 0.000 0.299 565 F C 2.284 178.167 175.800 0.137 0.000 1.097 565 F CA 1.305 59.408 58.000 0.173 0.000 1.264 565 F CB -1.051 38.069 39.000 0.199 0.000 1.001 565 F HN 0.202 nan 8.300 nan 0.000 0.479 566 G N 0.098 108.894 108.800 -0.006 0.000 2.440 566 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 566 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 566 G C 1.739 176.540 174.900 -0.165 0.000 1.154 566 G CA 1.324 46.179 45.100 -0.407 0.000 0.767 566 G HN 0.360 nan 8.290 nan 0.000 0.552 567 V N 0.833 120.796 119.914 0.082 0.000 2.295 567 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 567 V C 2.681 178.866 176.094 0.152 0.000 1.049 567 V CA 1.665 64.061 62.300 0.160 0.000 1.024 567 V CB -0.537 31.334 31.823 0.079 0.000 0.648 567 V HN 0.397 nan 8.190 nan 0.000 0.447 568 L N -0.566 120.788 121.223 0.218 0.000 2.046 568 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 568 L C 2.377 179.281 176.870 0.055 0.000 1.077 568 L CA 1.732 56.704 54.840 0.220 0.000 0.747 568 L CB -0.217 41.967 42.059 0.210 0.000 0.896 568 L HN 0.360 nan 8.230 nan 0.000 0.432 569 L N -1.068 120.068 121.223 -0.145 0.000 2.056 569 L HA -0.251 4.088 4.340 -0.002 0.000 0.207 569 L C 2.334 179.205 176.870 0.001 0.000 1.078 569 L CA 1.884 56.627 54.840 -0.161 0.000 0.749 569 L CB -1.034 40.776 42.059 -0.415 0.000 0.901 569 L HN 0.363 nan 8.230 nan 0.000 0.433 570 Y N 0.849 121.108 120.300 -0.067 0.000 2.128 570 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 570 Y C 2.403 178.294 175.900 -0.016 0.000 1.154 570 Y CA 2.337 60.433 58.100 -0.007 0.000 1.149 570 Y CB -0.223 38.271 38.460 0.057 0.000 0.976 570 Y HN 0.413 nan 8.280 nan 0.000 0.505 571 E N -0.427 119.909 120.200 0.226 0.000 2.077 571 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 571 E C 2.232 178.835 176.600 0.005 0.000 0.989 571 E CA 1.597 58.070 56.400 0.120 0.000 0.800 571 E CB -0.266 29.499 29.700 0.108 0.000 0.746 571 E HN 0.559 nan 8.360 nan 0.000 0.452 572 M N 0.240 119.851 119.600 0.019 0.000 2.159 572 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 572 M C 2.158 178.453 176.300 -0.009 0.000 1.063 572 M CA 1.295 56.580 55.300 -0.025 0.000 1.110 572 M CB -0.121 32.615 32.600 0.227 0.000 1.374 572 M HN 0.145 nan 8.290 nan 0.000 0.411 573 L N -0.858 120.376 121.223 0.018 0.000 2.249 573 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 573 L C 2.002 178.928 176.870 0.094 0.000 1.090 573 L CA 0.282 55.157 54.840 0.059 0.000 0.802 573 L CB -0.064 41.998 42.059 0.005 0.000 0.947 573 L HN 0.260 nan 8.230 nan 0.000 0.453 574 I N -0.963 119.565 120.570 -0.071 0.000 3.708 574 I HA 0.204 4.373 4.170 -0.002 0.000 0.302 574 I C 1.729 177.883 176.117 0.061 0.000 1.255 574 I CA 1.031 62.315 61.300 -0.027 0.000 1.362 574 I CB -0.750 36.976 38.000 -0.457 0.000 1.100 574 I HN 0.349 nan 8.210 nan 0.000 0.434 575 G N 1.698 110.502 108.800 0.008 0.000 2.162 575 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 575 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 575 G C 0.220 175.138 174.900 0.030 0.000 0.976 575 G CA 0.189 45.290 45.100 0.001 0.000 0.655 575 G HN 0.472 nan 8.290 nan 0.000 0.533 576 Q N -0.579 119.273 119.800 0.087 0.000 2.456 576 Q HA 0.636 4.975 4.340 -0.002 0.000 0.283 576 Q C -0.618 175.468 176.000 0.143 0.000 1.084 576 Q CA -0.690 55.188 55.803 0.125 0.000 0.801 576 Q CB 1.868 30.731 28.738 0.208 0.000 1.434 576 Q HN 0.165 nan 8.270 nan 0.000 0.419 577 S N 2.376 118.051 115.700 -0.042 0.000 2.565 577 S HA 0.159 4.628 4.470 -0.002 0.000 0.274 577 S C -1.621 172.611 174.600 -0.615 0.000 1.309 577 S CA -0.988 57.051 58.200 -0.267 0.000 1.043 577 S CB 0.718 63.720 63.200 -0.329 0.000 0.939 577 S HN 0.499 nan 8.310 nan 0.000 0.504 578 P HA -0.007 nan 4.420 nan 0.000 0.221 578 P C -0.318 176.027 177.300 -1.591 0.000 1.150 578 P CA 0.966 62.958 63.100 -1.846 0.000 0.800 578 P CB 0.088 30.283 31.700 -2.508 0.000 0.787 579 F N -0.718 118.829 119.950 -0.672 0.000 2.482 579 F HA 0.411 4.937 4.527 -0.001 0.000 0.331 579 F C 0.928 176.456 175.800 -0.453 0.000 1.115 579 F CA -0.977 56.765 58.000 -0.430 0.000 0.955 579 F CB 1.216 40.077 39.000 -0.232 0.000 1.136 579 F HN -0.158 nan 8.300 nan 0.000 0.452 580 H N 0.265 119.362 119.070 0.044 0.000 2.693 580 H HA 0.906 5.461 4.556 -0.002 0.000 0.348 580 H C -0.004 175.338 175.328 0.023 0.000 1.222 580 H CA -1.273 54.778 56.048 0.006 0.000 1.270 580 H CB 2.111 31.853 29.762 -0.033 0.000 1.798 580 H HN 0.845 nan 8.280 nan 0.000 0.592 581 G N -0.092 108.793 108.800 0.141 0.000 2.498 581 G HA2 0.119 4.078 3.960 -0.002 0.000 0.301 581 G HA3 0.119 4.078 3.960 -0.002 0.000 0.301 581 G C -0.338 174.567 174.900 0.008 0.000 1.577 581 G CA -0.649 44.480 45.100 0.048 0.000 0.868 581 G HN 0.479 nan 8.290 nan 0.000 0.599 582 Q N -0.201 119.589 119.800 -0.017 0.000 2.224 582 Q HA 0.094 4.433 4.340 -0.002 0.000 0.203 582 Q C 0.771 176.745 176.000 -0.042 0.000 0.970 582 Q CA 2.449 58.235 55.803 -0.028 0.000 0.865 582 Q CB 0.163 28.880 28.738 -0.036 0.000 0.922 582 Q HN 0.828 nan 8.270 nan 0.000 0.445 583 D N -3.393 116.969 120.400 -0.064 0.000 2.652 583 D HA 0.143 4.782 4.640 -0.002 0.000 0.285 583 D C 0.067 176.265 176.300 -0.171 0.000 1.173 583 D CA -0.598 53.345 54.000 -0.096 0.000 0.981 583 D CB 0.073 40.821 40.800 -0.087 0.000 1.440 583 D HN -0.065 nan 8.370 nan 0.000 0.485 584 E N -0.280 119.767 120.200 -0.256 0.000 2.118 584 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 584 E C 1.308 177.485 176.600 -0.704 0.000 0.992 584 E CA 1.283 57.350 56.400 -0.556 0.000 0.804 584 E CB 0.024 29.378 29.700 -0.576 0.000 0.741 584 E HN 0.511 nan 8.360 nan 0.000 0.458 585 E N 0.691 120.685 120.200 -0.343 0.000 2.077 585 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 585 E C 2.087 178.657 176.600 -0.051 0.000 0.989 585 E CA 0.895 57.207 56.400 -0.147 0.000 0.800 585 E CB -0.079 29.590 29.700 -0.051 0.000 0.746 585 E HN 0.298 nan 8.360 nan 0.000 0.452 586 E N 0.762 120.919 120.200 -0.071 0.000 2.106 586 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 586 E C 2.188 178.820 176.600 0.054 0.000 0.984 586 E CA 0.367 56.763 56.400 -0.006 0.000 0.806 586 E CB 0.060 29.740 29.700 -0.033 0.000 0.750 586 E HN 0.082 nan 8.360 nan 0.000 0.458 587 L N 0.418 121.617 121.223 -0.039 0.000 2.017 587 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 587 L C 1.936 178.896 176.870 0.150 0.000 1.073 587 L CA 1.721 56.570 54.840 0.015 0.000 0.745 587 L CB -0.677 41.322 42.059 -0.099 0.000 0.894 587 L HN 0.116 nan 8.230 nan 0.000 0.432 588 F N -0.261 119.712 119.950 0.039 0.000 2.171 588 F HA -0.210 4.317 4.527 -0.001 0.000 0.300 588 F C 2.802 178.590 175.800 -0.019 0.000 1.090 588 F CA 1.522 59.520 58.000 -0.003 0.000 1.293 588 F CB -1.559 37.458 39.000 0.027 0.000 1.013 588 F HN 0.418 nan 8.300 nan 0.000 0.486 589 H N -0.506 118.653 119.070 0.148 0.000 2.353 589 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 589 H C 2.390 177.738 175.328 0.033 0.000 1.090 589 H CA 1.734 57.821 56.048 0.065 0.000 1.327 589 H CB -0.249 29.542 29.762 0.048 0.000 1.383 589 H HN 0.266 nan 8.280 nan 0.000 0.508 590 S N 0.021 115.841 115.700 0.200 0.000 2.368 590 S HA -0.068 4.401 4.470 -0.002 0.000 0.225 590 S C 2.459 177.029 174.600 -0.049 0.000 1.030 590 S CA 1.108 59.407 58.200 0.166 0.000 0.999 590 S CB -0.346 63.004 63.200 0.250 0.000 0.844 590 S HN 0.457 nan 8.310 nan 0.000 0.459 591 I N 0.910 121.348 120.570 -0.221 0.000 2.286 591 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 591 I C 2.759 178.567 176.117 -0.515 0.000 1.115 591 I CA 1.142 62.028 61.300 -0.691 0.000 1.392 591 I CB -0.247 37.496 38.000 -0.429 0.000 1.065 591 I HN 0.265 nan 8.210 nan 0.000 0.418 592 R N -0.354 119.951 120.500 -0.325 0.000 2.119 592 R HA 0.026 4.365 4.340 -0.002 0.000 0.222 592 R C 1.897 178.056 176.300 -0.235 0.000 1.088 592 R CA 1.017 56.944 56.100 -0.288 0.000 0.984 592 R CB 0.074 30.228 30.300 -0.243 0.000 0.884 592 R HN 0.300 nan 8.270 nan 0.000 0.447 593 M N -0.305 119.138 119.600 -0.261 0.000 2.669 593 M HA 0.147 4.626 4.480 -0.002 0.000 0.248 593 M C -0.135 176.150 176.300 -0.024 0.000 1.382 593 M CA 0.415 55.610 55.300 -0.175 0.000 1.158 593 M CB -0.082 32.322 32.600 -0.327 0.000 1.371 593 M HN -0.128 nan 8.290 nan 0.000 0.540 594 D N 2.086 122.512 120.400 0.042 0.000 2.357 594 D HA 0.166 4.805 4.640 -0.002 0.000 0.242 594 D C -0.367 176.056 176.300 0.206 0.000 1.153 594 D CA 0.212 54.300 54.000 0.146 0.000 0.918 594 D CB 0.625 41.545 40.800 0.200 0.000 1.181 594 D HN 0.158 nan 8.370 nan 0.000 0.435 595 N N 0.761 119.540 118.700 0.131 0.000 2.408 595 N HA 0.309 5.048 4.740 -0.002 0.000 0.280 595 N C -2.410 173.054 175.510 -0.078 0.000 1.002 595 N CA -1.263 51.841 53.050 0.091 0.000 0.907 595 N CB 1.450 40.007 38.487 0.116 0.000 1.161 595 N HN 0.055 nan 8.380 nan 0.000 0.488 596 P HA -0.028 nan 4.420 nan 0.000 0.269 596 P C -0.973 175.994 177.300 -0.554 0.000 1.215 596 P CA -0.103 62.568 63.100 -0.716 0.000 0.780 596 P CB 0.450 31.409 31.700 -1.235 0.000 0.898 597 F N 2.842 122.509 119.950 -0.471 0.000 2.410 597 F HA 0.367 4.893 4.527 -0.002 0.000 0.348 597 F C -0.894 174.679 175.800 -0.378 0.000 1.106 597 F CA -0.425 57.399 58.000 -0.293 0.000 1.163 597 F CB 0.218 39.146 39.000 -0.119 0.000 1.129 597 F HN 0.223 nan 8.300 nan 0.000 0.516 598 Y N 6.370 126.138 120.300 -0.888 0.000 2.328 598 Y HA 0.427 4.976 4.550 -0.002 0.000 0.333 598 Y C -2.143 172.973 175.900 -1.308 0.000 0.958 598 Y CA -2.463 55.127 58.100 -0.851 0.000 1.167 598 Y CB 0.817 39.011 38.460 -0.443 0.000 1.151 598 Y HN 0.534 nan 8.280 nan 0.000 0.470 599 P HA 0.136 nan 4.420 nan 0.000 0.269 599 P C 0.243 177.103 177.300 -0.734 0.000 1.215 599 P CA -0.332 62.172 63.100 -0.993 0.000 0.780 599 P CB 0.953 31.787 31.700 -1.443 0.000 0.898 600 R N 1.602 121.867 120.500 -0.392 0.000 2.193 600 R HA -0.069 4.270 4.340 -0.002 0.000 0.229 600 R C 1.630 177.872 176.300 -0.098 0.000 1.110 600 R CA 1.302 57.298 56.100 -0.173 0.000 0.988 600 R CB -0.397 29.899 30.300 -0.006 0.000 0.871 600 R HN 0.716 nan 8.270 nan 0.000 0.458 601 W N -0.783 120.500 121.300 -0.029 0.000 3.256 601 W HA 0.262 4.921 4.660 -0.001 0.000 0.269 601 W C -0.283 176.209 176.519 -0.045 0.000 1.310 601 W CA -0.842 56.486 57.345 -0.028 0.000 1.673 601 W CB -0.459 28.992 29.460 -0.015 0.000 1.115 601 W HN -0.079 nan 8.180 nan 0.000 0.686 602 L N 3.365 124.408 121.223 -0.300 0.000 2.418 602 L HA 0.166 4.505 4.340 -0.002 0.000 0.274 602 L C 0.434 177.249 176.870 -0.092 0.000 1.135 602 L CA -0.503 54.203 54.840 -0.223 0.000 0.870 602 L CB 0.333 42.122 42.059 -0.450 0.000 1.154 602 L HN -0.144 nan 8.230 nan 0.000 0.462 603 E N 3.090 123.284 120.200 -0.010 0.000 2.442 603 E HA -0.070 4.279 4.350 -0.002 0.000 0.262 603 E C 0.816 177.373 176.600 -0.072 0.000 1.004 603 E CA 0.352 56.739 56.400 -0.023 0.000 0.928 603 E CB 0.900 30.598 29.700 -0.003 0.000 0.937 603 E HN 0.502 nan 8.360 nan 0.000 0.446 604 K N 2.380 122.741 120.400 -0.065 0.000 2.032 604 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 604 K C 1.393 177.954 176.600 -0.065 0.000 1.048 604 K CA 1.672 57.911 56.287 -0.080 0.000 0.927 604 K CB 0.032 32.497 32.500 -0.059 0.000 0.712 604 K HN 0.477 nan 8.250 nan 0.000 0.441 605 E N -0.292 119.890 120.200 -0.031 0.000 2.268 605 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 605 E C 1.863 178.477 176.600 0.024 0.000 0.995 605 E CA 1.037 57.460 56.400 0.038 0.000 0.836 605 E CB -0.189 29.529 29.700 0.031 0.000 0.763 605 E HN 0.333 nan 8.360 nan 0.000 0.491 606 A N 1.724 124.501 122.820 -0.071 0.000 1.898 606 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 606 A C 2.175 179.660 177.584 -0.165 0.000 1.183 606 A CA 1.528 53.488 52.037 -0.129 0.000 0.622 606 A CB -0.322 18.618 19.000 -0.101 0.000 0.824 606 A HN 0.176 nan 8.150 nan 0.000 0.444 607 K N -0.103 120.175 120.400 -0.203 0.000 2.057 607 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 607 K C 1.809 178.216 176.600 -0.321 0.000 1.049 607 K CA 1.776 57.837 56.287 -0.377 0.000 0.931 607 K CB -0.266 31.957 32.500 -0.462 0.000 0.714 607 K HN 0.520 nan 8.250 nan 0.000 0.440 608 D N 0.487 120.787 120.400 -0.166 0.000 2.144 608 D HA -0.174 4.465 4.640 -0.002 0.000 0.199 608 D C 2.028 178.301 176.300 -0.045 0.000 0.984 608 D CA 0.926 54.895 54.000 -0.053 0.000 0.834 608 D CB 0.130 40.975 40.800 0.074 0.000 0.955 608 D HN 0.232 nan 8.370 nan 0.000 0.465 609 L N 1.035 122.134 121.223 -0.205 0.000 2.027 609 L HA -0.101 4.238 4.340 -0.002 0.000 0.206 609 L C 2.436 179.155 176.870 -0.252 0.000 1.074 609 L CA 1.349 55.914 54.840 -0.459 0.000 0.745 609 L CB -0.836 40.816 42.059 -0.679 0.000 0.898 609 L HN 0.065 nan 8.230 nan 0.000 0.433 610 L N -1.532 119.559 121.223 -0.220 0.000 2.042 610 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 610 L C 2.450 179.222 176.870 -0.162 0.000 1.076 610 L CA 1.117 55.809 54.840 -0.246 0.000 0.749 610 L CB -0.679 41.420 42.059 0.067 0.000 0.893 610 L HN 0.135 nan 8.230 nan 0.000 0.432 611 V N -0.123 119.772 119.914 -0.031 0.000 2.407 611 V HA -0.287 3.833 4.120 -0.002 0.000 0.248 611 V C 2.370 178.508 176.094 0.074 0.000 1.055 611 V CA 1.764 64.118 62.300 0.090 0.000 1.049 611 V CB -0.495 31.320 31.823 -0.013 0.000 0.662 611 V HN 0.421 nan 8.190 nan 0.000 0.455 612 K N -0.489 119.913 120.400 0.003 0.000 2.288 612 K HA 0.034 4.353 4.320 -0.002 0.000 0.201 612 K C 1.946 178.554 176.600 0.013 0.000 1.048 612 K CA 0.869 57.172 56.287 0.027 0.000 0.956 612 K CB -0.075 32.444 32.500 0.032 0.000 0.746 612 K HN 0.379 nan 8.250 nan 0.000 0.461 613 L N -0.629 120.536 121.223 -0.098 0.000 2.209 613 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 613 L C 0.878 177.677 176.870 -0.118 0.000 1.094 613 L CA 0.426 55.184 54.840 -0.135 0.000 0.790 613 L CB 0.081 41.951 42.059 -0.315 0.000 0.932 613 L HN 0.059 nan 8.230 nan 0.000 0.447 614 F N -0.164 119.788 119.950 0.002 0.000 2.696 614 F HA 0.112 4.638 4.527 -0.002 0.000 0.296 614 F C 0.636 176.624 175.800 0.313 0.000 1.181 614 F CA -0.581 57.388 58.000 -0.053 0.000 1.411 614 F CB -0.889 38.078 39.000 -0.055 0.000 1.014 614 F HN -0.287 nan 8.300 nan 0.000 0.512 615 V N 0.966 121.139 119.914 0.432 0.000 2.508 615 V HA 0.050 4.170 4.120 -0.002 0.000 0.281 615 V C 1.488 177.822 176.094 0.399 0.000 1.041 615 V CA -0.214 62.291 62.300 0.342 0.000 1.016 615 V CB 1.142 33.090 31.823 0.208 0.000 0.984 615 V HN 0.154 nan 8.190 nan 0.000 0.478 616 R N 2.852 123.524 120.500 0.286 0.000 2.080 616 R HA -0.105 4.234 4.340 -0.002 0.000 0.236 616 R C 1.011 177.343 176.300 0.053 0.000 1.137 616 R CA 0.950 57.122 56.100 0.119 0.000 0.943 616 R CB -0.330 29.991 30.300 0.035 0.000 0.846 616 R HN 0.794 nan 8.270 nan 0.000 0.431 617 E N 2.220 122.459 120.200 0.065 0.000 2.341 617 E HA -0.020 4.329 4.350 -0.002 0.000 0.256 617 E C -1.702 174.935 176.600 0.061 0.000 1.125 617 E CA -1.474 54.950 56.400 0.041 0.000 0.939 617 E CB 0.718 30.443 29.700 0.041 0.000 0.991 617 E HN 0.072 nan 8.360 nan 0.000 0.458 618 P HA -0.213 nan 4.420 nan 0.000 0.218 618 P C 0.185 177.510 177.300 0.043 0.000 1.148 618 P CA 1.388 64.520 63.100 0.053 0.000 0.822 618 P CB 0.273 31.986 31.700 0.021 0.000 0.784 619 E N -0.003 120.216 120.200 0.032 0.000 2.478 619 E HA -0.072 4.277 4.350 -0.002 0.000 0.198 619 E C 1.322 177.940 176.600 0.030 0.000 1.046 619 E CA 0.621 57.038 56.400 0.028 0.000 0.870 619 E CB -0.171 29.543 29.700 0.024 0.000 0.818 619 E HN 0.438 nan 8.360 nan 0.000 0.527 620 K N 0.693 121.118 120.400 0.042 0.000 2.387 620 K HA 0.144 4.463 4.320 -0.002 0.000 0.203 620 K C 0.368 177.000 176.600 0.054 0.000 1.030 620 K CA -0.239 56.074 56.287 0.043 0.000 1.099 620 K CB 0.696 33.225 32.500 0.050 0.000 0.863 620 K HN -0.124 nan 8.250 nan 0.000 0.529 621 R N 1.969 122.507 120.500 0.063 0.000 2.308 621 R HA 0.137 4.476 4.340 -0.002 0.000 0.305 621 R C -0.395 175.904 176.300 -0.002 0.000 1.053 621 R CA -0.583 55.565 56.100 0.080 0.000 0.957 621 R CB 0.471 30.866 30.300 0.157 0.000 1.022 621 R HN -0.056 nan 8.270 nan 0.000 0.461 622 L N 4.621 125.831 121.223 -0.022 0.000 2.525 622 L HA 0.113 4.452 4.340 -0.002 0.000 0.278 622 L C 1.152 177.830 176.870 -0.319 0.000 1.218 622 L CA 2.314 57.085 54.840 -0.116 0.000 0.878 622 L CB 0.851 42.873 42.059 -0.061 0.000 1.127 622 L HN 0.988 nan 8.230 nan 0.000 0.492 623 G N 2.674 111.147 108.800 -0.546 0.000 2.349 623 G HA2 -0.249 3.711 3.960 -0.002 0.000 0.213 623 G HA3 -0.249 3.711 3.960 -0.002 0.000 0.213 623 G C 0.614 175.113 174.900 -0.670 0.000 1.044 623 G CA 0.171 44.510 45.100 -1.268 0.000 0.633 623 G HN 0.641 nan 8.290 nan 0.000 0.506 624 V N 1.342 121.089 119.914 -0.279 0.000 2.492 624 V HA 0.345 4.464 4.120 -0.002 0.000 0.241 624 V C 1.375 177.468 176.094 -0.001 0.000 1.041 624 V CA 1.779 64.075 62.300 -0.007 0.000 1.057 624 V CB 0.114 31.919 31.823 -0.030 0.000 0.711 624 V HN 0.498 nan 8.190 nan 0.000 0.468 625 R N -0.402 120.066 120.500 -0.053 0.000 2.589 625 R HA 0.545 4.884 4.340 -0.002 0.000 0.293 625 R C 0.255 176.513 176.300 -0.070 0.000 0.963 625 R CA 0.662 56.740 56.100 -0.036 0.000 0.905 625 R CB 1.415 31.707 30.300 -0.013 0.000 1.144 625 R HN 0.457 nan 8.270 nan 0.000 0.459 626 G N 2.352 111.118 108.800 -0.057 0.000 2.681 626 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.220 626 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.220 626 G C -1.281 173.555 174.900 -0.105 0.000 1.353 626 G CA -0.007 45.054 45.100 -0.065 0.000 0.872 626 G HN 0.650 nan 8.290 nan 0.000 0.557 627 D N -0.292 120.047 120.400 -0.102 0.000 2.420 627 D HA 0.424 5.063 4.640 -0.002 0.000 0.255 627 D C 1.479 177.693 176.300 -0.144 0.000 1.185 627 D CA -0.363 53.548 54.000 -0.148 0.000 0.904 627 D CB 0.771 41.499 40.800 -0.121 0.000 1.102 627 D HN 0.527 nan 8.370 nan 0.000 0.534 628 I N 3.352 123.781 120.570 -0.236 0.000 2.423 628 I HA -0.232 3.937 4.170 -0.002 0.000 0.254 628 I C 1.829 177.909 176.117 -0.062 0.000 1.151 628 I CA 1.014 62.222 61.300 -0.152 0.000 1.421 628 I CB 0.283 38.070 38.000 -0.356 0.000 1.079 628 I HN 0.258 nan 8.210 nan 0.000 0.431 629 R N 0.067 120.356 120.500 -0.351 0.000 2.148 629 R HA -0.138 4.201 4.340 -0.002 0.000 0.227 629 R C 1.753 178.090 176.300 0.062 0.000 1.103 629 R CA 1.039 56.802 56.100 -0.561 0.000 0.983 629 R CB -0.205 29.323 30.300 -1.287 0.000 0.874 629 R HN 0.537 nan 8.270 nan 0.000 0.451 630 Q N -0.183 119.650 119.800 0.055 0.000 2.365 630 Q HA 0.005 4.344 4.340 -0.002 0.000 0.203 630 Q C -0.023 176.093 176.000 0.193 0.000 0.929 630 Q CA -0.086 55.797 55.803 0.134 0.000 0.948 630 Q CB 0.222 28.982 28.738 0.036 0.000 1.043 630 Q HN 0.311 nan 8.270 nan 0.000 0.505 631 H N 0.968 120.181 119.070 0.239 0.000 2.764 631 H HA 0.018 4.573 4.556 -0.002 0.000 0.341 631 H C -1.837 173.588 175.328 0.161 0.000 1.072 631 H CA -1.550 54.608 56.048 0.184 0.000 1.444 631 H CB 1.380 31.265 29.762 0.204 0.000 1.458 631 H HN -0.082 nan 8.280 nan 0.000 0.572 632 P HA -0.218 nan 4.420 nan 0.000 0.217 632 P C 1.732 179.051 177.300 0.032 0.000 1.148 632 P CA 0.816 63.849 63.100 -0.111 0.000 0.834 632 P CB 0.149 31.702 31.700 -0.246 0.000 0.783 633 L N -1.899 119.414 121.223 0.150 0.000 2.127 633 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 633 L C 1.375 178.103 176.870 -0.236 0.000 1.089 633 L CA 1.841 56.607 54.840 -0.125 0.000 0.757 633 L CB -1.015 40.804 42.059 -0.399 0.000 0.899 633 L HN -0.113 nan 8.230 nan 0.000 0.434 634 F N -0.426 119.669 119.950 0.242 0.000 2.639 634 F HA 0.226 4.752 4.527 -0.002 0.000 0.300 634 F C 2.036 177.918 175.800 0.137 0.000 1.109 634 F CA -0.021 58.094 58.000 0.191 0.000 1.335 634 F CB -0.676 38.577 39.000 0.421 0.000 1.014 634 F HN 0.104 nan 8.300 nan 0.000 0.537 635 R N 0.968 121.599 120.500 0.219 0.000 2.117 635 R HA -0.195 4.144 4.340 -0.002 0.000 0.243 635 R C 0.953 177.317 176.300 0.107 0.000 1.143 635 R CA 2.085 58.277 56.100 0.153 0.000 0.968 635 R CB -0.726 29.622 30.300 0.081 0.000 0.863 635 R HN 0.337 nan 8.270 nan 0.000 0.444 636 E N 0.550 120.793 120.200 0.072 0.000 2.502 636 E HA 0.145 4.494 4.350 -0.002 0.000 0.194 636 E C 0.129 176.724 176.600 -0.007 0.000 1.062 636 E CA -0.063 56.356 56.400 0.032 0.000 0.867 636 E CB 0.182 29.893 29.700 0.018 0.000 0.888 636 E HN 0.404 nan 8.360 nan 0.000 0.510 637 I N 2.211 122.750 120.570 -0.051 0.000 2.365 637 I HA 0.043 4.212 4.170 -0.002 0.000 0.291 637 I C 0.307 176.253 176.117 -0.285 0.000 1.004 637 I CA -0.452 60.693 61.300 -0.258 0.000 1.311 637 I CB 0.732 38.360 38.000 -0.620 0.000 1.401 637 I HN -0.081 nan 8.210 nan 0.000 0.491 638 N N 6.528 125.112 118.700 -0.194 0.000 2.500 638 N HA 0.065 4.804 4.740 -0.002 0.000 0.236 638 N C 0.405 175.859 175.510 -0.094 0.000 1.022 638 N CA -0.307 52.709 53.050 -0.057 0.000 0.935 638 N CB 0.605 39.094 38.487 0.004 0.000 1.147 638 N HN 0.507 nan 8.380 nan 0.000 0.512 639 W N 2.441 123.759 121.300 0.031 0.000 2.342 639 W HA -0.096 4.563 4.660 -0.001 0.000 0.297 639 W C 1.883 178.418 176.519 0.027 0.000 1.213 639 W CA 0.599 57.955 57.345 0.018 0.000 1.251 639 W CB 0.073 29.532 29.460 -0.002 0.000 1.136 639 W HN 0.579 nan 8.180 nan 0.000 0.526 640 E N 0.147 120.481 120.200 0.223 0.000 2.072 640 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 640 E C 1.855 178.498 176.600 0.071 0.000 0.985 640 E CA 1.410 57.886 56.400 0.127 0.000 0.801 640 E CB -0.345 29.412 29.700 0.095 0.000 0.750 640 E HN 0.453 nan 8.360 nan 0.000 0.452 641 E N 0.669 120.904 120.200 0.057 0.000 2.150 641 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 641 E C 2.155 178.781 176.600 0.042 0.000 0.985 641 E CA 0.450 56.871 56.400 0.035 0.000 0.814 641 E CB -0.049 29.670 29.700 0.031 0.000 0.752 641 E HN 0.096 nan 8.360 nan 0.000 0.466 642 L N 1.698 122.948 121.223 0.045 0.000 2.017 642 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 642 L C 2.309 179.273 176.870 0.157 0.000 1.073 642 L CA 1.973 56.856 54.840 0.072 0.000 0.745 642 L CB -0.311 41.715 42.059 -0.054 0.000 0.894 642 L HN 0.038 nan 8.230 nan 0.000 0.432 643 E N -0.755 119.517 120.200 0.120 0.000 2.153 643 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 643 E C 1.993 178.453 176.600 -0.234 0.000 0.988 643 E CA 0.842 57.205 56.400 -0.063 0.000 0.811 643 E CB -0.016 29.648 29.700 -0.060 0.000 0.746 643 E HN 0.457 nan 8.360 nan 0.000 0.466 644 R N 0.261 120.694 120.500 -0.112 0.000 2.313 644 R HA 0.065 4.404 4.340 -0.002 0.000 0.199 644 R C 0.096 176.326 176.300 -0.117 0.000 0.958 644 R CA 0.287 56.311 56.100 -0.126 0.000 1.047 644 R CB 0.078 30.341 30.300 -0.062 0.000 0.955 644 R HN 0.059 nan 8.270 nan 0.000 0.481 645 K N 0.644 120.984 120.400 -0.100 0.000 3.096 645 K HA -0.198 4.121 4.320 -0.002 0.000 0.266 645 K C -0.334 176.291 176.600 0.042 0.000 1.043 645 K CA 0.838 57.064 56.287 -0.102 0.000 0.758 645 K CB -1.033 31.280 32.500 -0.312 0.000 1.260 645 K HN 0.432 nan 8.250 nan 0.000 0.481 646 E N 0.089 120.327 120.200 0.064 0.000 2.476 646 E HA 0.133 4.482 4.350 -0.002 0.000 0.196 646 E C 0.160 176.819 176.600 0.098 0.000 1.029 646 E CA 0.120 56.560 56.400 0.067 0.000 0.896 646 E CB 0.361 30.081 29.700 0.034 0.000 1.012 646 E HN 0.351 nan 8.360 nan 0.000 0.475 647 I N 2.260 122.934 120.570 0.174 0.000 2.382 647 I HA 0.162 4.331 4.170 -0.002 0.000 0.285 647 I C -0.599 175.669 176.117 0.251 0.000 1.007 647 I CA -0.905 60.509 61.300 0.191 0.000 1.142 647 I CB 1.307 39.449 38.000 0.236 0.000 1.289 647 I HN -0.165 nan 8.210 nan 0.000 0.453 648 D N 8.066 128.499 120.400 0.055 0.000 2.423 648 D HA 0.169 4.808 4.640 -0.002 0.000 0.238 648 D C -2.039 173.988 176.300 -0.455 0.000 1.142 648 D CA -0.355 53.585 54.000 -0.099 0.000 0.884 648 D CB 0.370 41.096 40.800 -0.123 0.000 1.199 648 D HN 0.246 nan 8.370 nan 0.000 0.438 689 N N 1.357 119.980 118.700 -0.129 0.000 2.485 689 N HA 0.028 4.767 4.740 -0.002 0.000 0.199 689 N C 0.809 176.173 175.510 -0.243 0.000 1.236 689 N CA 0.641 53.612 53.050 -0.131 0.000 0.852 689 N CB 0.127 38.573 38.487 -0.068 0.000 1.018 689 N HN 0.352 nan 8.380 nan 0.000 0.457 690 M N 0.331 119.660 119.600 -0.451 0.000 2.168 690 M HA -0.231 4.248 4.480 -0.002 0.000 0.248 690 M C 0.285 176.108 176.300 -0.795 0.000 1.086 690 M CA 1.648 56.473 55.300 -0.792 0.000 1.070 690 M CB -1.030 30.736 32.600 -1.389 0.000 1.332 690 M HN 0.123 nan 8.290 nan 0.000 0.399 691 F N -0.608 119.306 119.950 -0.060 0.000 2.627 691 F HA 0.405 4.931 4.527 -0.002 0.000 0.329 691 F C 0.679 176.496 175.800 0.028 0.000 1.378 691 F CA -0.737 57.225 58.000 -0.062 0.000 1.134 691 F CB -0.131 38.738 39.000 -0.220 0.000 1.229 691 F HN -0.115 nan 8.300 nan 0.000 0.537 692 R N 1.323 121.901 120.500 0.130 0.000 2.410 692 R HA 0.246 4.585 4.340 -0.002 0.000 0.288 692 R C 0.494 176.888 176.300 0.157 0.000 1.051 692 R CA 0.103 56.281 56.100 0.130 0.000 1.021 692 R CB 0.517 30.854 30.300 0.062 0.000 1.032 692 R HN 0.704 nan 8.270 nan 0.000 0.481 693 N N 1.147 119.941 118.700 0.156 0.000 2.782 693 N HA -0.269 4.470 4.740 -0.002 0.000 0.251 693 N C -0.500 175.107 175.510 0.163 0.000 1.101 693 N CA 0.432 53.562 53.050 0.133 0.000 0.764 693 N CB -0.751 37.793 38.487 0.095 0.000 1.122 693 N HN 0.382 nan 8.380 nan 0.000 0.561 696 F N 0.000 119.853 119.950 -0.162 0.000 2.286 696 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 696 F CA 0.000 57.918 58.000 -0.136 0.000 1.383 696 F CB 0.000 38.879 39.000 -0.201 0.000 1.145 696 F HN 0.000 nan 8.300 nan 0.000 0.574