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 1owr_1_M DATA FIRST_RESID 395 DATA SEQUENCE VPLEWPLSSQ SGSYELRIEV QPKPHHRAHY ETEGSRGAVK APTGGHPVVQ DATA SEQUENCE LHGYMENKPL GLQIFIGTAD ERILKPHAFY QVHRITGKTV TTTSYEKIVG DATA SEQUENCE NTKVLEIPLE PKNNMRATID CAGILKLRNA DIELRKGETD IGRKNTRVRL DATA SEQUENCE VFRVHIPESS GRIVSLQTAS NPIECSQRSA HELPMVERQD TDSCLVYGGQ DATA SEQUENCE QMILTGQNFT SESKVVFTEK TTDGQQIWEM EATVDKDKSQ PNMLFVEIPE DATA SEQUENCE YRNKHIRTPV KVNFYVINGK RKRSQPQHFT YHPV 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 175.845 176.094 -0.415 0.000 1.182 395 V CA 0.000 62.030 62.300 -0.450 0.000 1.235 395 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 396 P HA 0.473 nan 4.420 nan 0.000 0.272 396 P C 0.657 177.828 177.300 -0.215 0.000 1.240 396 P CA -0.395 62.441 63.100 -0.439 0.000 0.791 396 P CB 0.856 32.196 31.700 -0.601 0.000 0.978 397 L N 0.486 121.593 121.223 -0.193 0.000 2.341 397 L HA -0.060 4.280 4.340 0.000 0.000 0.214 397 L C 1.674 178.526 176.870 -0.031 0.000 1.115 397 L CA 1.198 55.906 54.840 -0.220 0.000 0.820 397 L CB -0.294 41.473 42.059 -0.486 0.000 0.944 397 L HN 0.345 nan 8.230 nan 0.000 0.452 398 E N -1.446 118.771 120.200 0.028 0.000 2.285 398 E HA -0.102 4.248 4.350 0.000 0.000 0.194 398 E C -0.121 176.638 176.600 0.265 0.000 0.997 398 E CA 0.016 56.497 56.400 0.134 0.000 0.845 398 E CB -0.108 29.661 29.700 0.116 0.000 0.782 398 E HN 0.161 nan 8.360 nan 0.000 0.491 399 W N 3.154 124.469 121.300 0.025 0.000 2.314 399 W HA 0.028 4.688 4.660 0.000 0.000 0.339 399 W C -1.636 174.915 176.519 0.054 0.000 1.293 399 W CA -1.700 55.666 57.345 0.036 0.000 1.288 399 W CB 0.033 29.514 29.460 0.036 0.000 1.186 399 W HN -0.024 nan 8.180 nan 0.000 0.566 400 P HA 0.043 nan 4.420 nan 0.000 0.230 400 P C -0.018 177.333 177.300 0.084 0.000 1.791 400 P CA 0.305 63.451 63.100 0.077 0.000 1.020 400 P CB -0.334 31.362 31.700 -0.007 0.000 1.977 401 L N 0.080 121.394 121.223 0.152 0.000 2.456 401 L HA 0.286 4.626 4.340 0.000 0.000 0.246 401 L C 1.229 178.156 176.870 0.095 0.000 1.238 401 L CA 0.061 54.985 54.840 0.140 0.000 0.826 401 L CB -0.125 42.044 42.059 0.183 0.000 1.150 401 L HN 0.224 nan 8.230 nan 0.000 0.514 402 S N -1.774 113.979 115.700 0.090 0.000 2.671 402 S HA 0.338 4.808 4.470 0.000 0.000 0.299 402 S C 0.703 175.347 174.600 0.074 0.000 1.116 402 S CA -0.122 58.120 58.200 0.070 0.000 0.912 402 S CB 1.742 64.975 63.200 0.056 0.000 1.130 402 S HN 0.672 nan 8.310 nan 0.000 0.501 403 S N 1.712 117.449 115.700 0.061 0.000 2.345 403 S HA -0.019 4.451 4.470 0.000 0.000 0.220 403 S C 0.795 175.439 174.600 0.074 0.000 1.031 403 S CA 0.504 58.740 58.200 0.060 0.000 0.996 403 S CB -0.772 62.453 63.200 0.042 0.000 0.882 403 S HN 0.855 nan 8.310 nan 0.000 0.445 404 Q N 0.084 119.925 119.800 0.069 0.000 2.252 404 Q HA 0.740 5.080 4.340 0.000 0.000 0.256 404 Q C -0.906 175.152 176.000 0.096 0.000 1.020 404 Q CA -0.933 54.922 55.803 0.088 0.000 0.913 404 Q CB 1.490 30.263 28.738 0.058 0.000 1.286 404 Q HN 0.204 nan 8.270 nan 0.000 0.480 405 S N -0.738 115.026 115.700 0.106 0.000 2.828 405 S HA 0.456 4.926 4.470 0.000 0.000 0.149 405 S C 0.073 174.678 174.600 0.009 0.000 0.924 405 S CA 0.446 58.694 58.200 0.080 0.000 1.044 405 S CB -0.342 62.942 63.200 0.140 0.000 1.595 405 S HN 1.397 nan 8.310 nan 0.000 0.454 406 G N 3.285 112.074 108.800 -0.018 0.000 2.588 406 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 406 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 406 G C 1.072 175.927 174.900 -0.074 0.000 1.211 406 G CA 0.723 45.779 45.100 -0.075 0.000 0.958 406 G HN 1.877 nan 8.290 nan 0.000 0.543 407 S N -0.073 115.519 115.700 -0.180 0.000 2.528 407 S HA 0.344 4.814 4.470 0.000 0.000 0.219 407 S C 0.905 175.564 174.600 0.099 0.000 0.985 407 S CA 0.480 58.627 58.200 -0.088 0.000 0.914 407 S CB -0.074 63.040 63.200 -0.143 0.000 0.776 407 S HN 0.614 nan 8.310 nan 0.000 0.526 408 Y N 1.601 121.947 120.300 0.076 0.000 2.320 408 Y HA 0.622 5.172 4.550 0.000 0.000 0.324 408 Y C 0.586 176.530 175.900 0.073 0.000 1.190 408 Y CA -0.947 57.207 58.100 0.090 0.000 1.215 408 Y CB 0.801 39.314 38.460 0.089 0.000 1.221 408 Y HN 0.202 nan 8.280 nan 0.000 0.486 409 E N 2.906 123.260 120.200 0.257 0.000 2.415 409 E HA 0.154 4.504 4.350 0.000 0.000 0.302 409 E C -2.299 174.386 176.600 0.141 0.000 0.907 409 E CA -0.776 55.714 56.400 0.149 0.000 0.798 409 E CB 1.553 31.302 29.700 0.081 0.000 1.315 409 E HN 0.520 nan 8.360 nan 0.000 0.396 410 L N 4.267 125.546 121.223 0.093 0.000 2.265 410 L HA 0.511 4.851 4.340 0.000 0.000 0.288 410 L C -0.503 176.402 176.870 0.060 0.000 1.058 410 L CA 0.091 54.975 54.840 0.074 0.000 0.809 410 L CB 0.800 42.885 42.059 0.044 0.000 1.179 410 L HN 0.549 nan 8.230 nan 0.000 0.429 411 R N 4.359 124.905 120.500 0.076 0.000 2.740 411 R HA 0.606 4.946 4.340 0.000 0.000 0.282 411 R C -1.249 175.047 176.300 -0.007 0.000 0.969 411 R CA -0.475 55.644 56.100 0.031 0.000 0.918 411 R CB 1.207 31.508 30.300 0.002 0.000 1.175 411 R HN 0.688 nan 8.270 nan 0.000 0.464 412 I N 4.289 124.845 120.570 -0.024 0.000 2.276 412 I HA 0.128 4.298 4.170 0.000 0.000 0.290 412 I C 0.520 176.612 176.117 -0.042 0.000 1.109 412 I CA -0.192 61.064 61.300 -0.074 0.000 1.229 412 I CB 1.405 39.396 38.000 -0.014 0.000 1.452 412 I HN 0.801 nan 8.210 nan 0.000 0.497 413 E N 3.895 124.068 120.200 -0.044 0.000 2.085 413 E HA -0.087 4.263 4.350 0.000 0.000 0.194 413 E C 0.099 176.686 176.600 -0.022 0.000 0.994 413 E CA 1.201 57.593 56.400 -0.013 0.000 0.801 413 E CB 0.276 29.972 29.700 -0.006 0.000 0.743 413 E HN 0.363 nan 8.360 nan 0.000 0.453 414 V N 2.033 121.923 119.914 -0.040 0.000 2.409 414 V HA 0.244 4.364 4.120 0.000 0.000 0.290 414 V C -0.338 175.749 176.094 -0.013 0.000 1.017 414 V CA -0.968 61.318 62.300 -0.022 0.000 0.841 414 V CB 1.565 33.375 31.823 -0.022 0.000 1.003 414 V HN 0.005 nan 8.190 nan 0.000 0.426 415 Q N 5.769 125.572 119.800 0.005 0.000 2.373 415 Q HA 0.318 4.658 4.340 0.000 0.000 0.255 415 Q C -2.167 173.852 176.000 0.032 0.000 0.980 415 Q CA -1.319 54.499 55.803 0.025 0.000 0.882 415 Q CB 1.402 30.154 28.738 0.023 0.000 1.249 415 Q HN 0.454 nan 8.270 nan 0.000 0.438 416 P HA 0.116 nan 4.420 nan 0.000 0.275 416 P C -0.673 176.652 177.300 0.040 0.000 1.266 416 P CA -0.305 62.821 63.100 0.044 0.000 0.793 416 P CB 0.896 32.616 31.700 0.033 0.000 1.074 417 K N 0.585 121.018 120.400 0.054 0.000 2.219 417 K HA 0.132 4.452 4.320 0.000 0.000 0.258 417 K C -1.536 175.106 176.600 0.070 0.000 1.008 417 K CA -1.165 55.163 56.287 0.068 0.000 0.928 417 K CB -0.406 32.154 32.500 0.100 0.000 0.983 417 K HN 0.282 nan 8.250 nan 0.000 0.484 418 P HA -0.115 nan 4.420 nan 0.000 0.220 418 P C -0.449 176.924 177.300 0.122 0.000 1.148 418 P CA 1.256 64.402 63.100 0.076 0.000 0.803 418 P CB 0.175 31.918 31.700 0.072 0.000 0.782 419 H N -0.467 118.626 119.070 0.038 0.000 2.466 419 H HA 0.429 4.985 4.556 0.000 0.000 0.338 419 H C -0.747 174.644 175.328 0.104 0.000 1.091 419 H CA -0.614 55.462 56.048 0.047 0.000 1.207 419 H CB 0.292 30.073 29.762 0.030 0.000 1.466 419 H HN -0.054 nan 8.280 nan 0.000 0.493 420 H N 4.908 123.677 119.070 -0.501 0.000 3.287 420 H HA 0.161 4.717 4.556 0.000 0.000 0.329 420 H C -0.889 174.229 175.328 -0.350 0.000 1.130 420 H CA -0.699 55.148 56.048 -0.336 0.000 1.593 420 H CB 0.670 30.338 29.762 -0.156 0.000 1.916 420 H HN 0.736 nan 8.280 nan 0.000 0.503 421 R N 3.326 123.371 120.500 -0.759 0.000 2.421 421 R HA 0.405 4.745 4.340 0.000 0.000 0.305 421 R C -0.358 175.733 176.300 -0.349 0.000 1.039 421 R CA 0.094 55.940 56.100 -0.423 0.000 1.003 421 R CB 0.237 30.405 30.300 -0.220 0.000 0.959 421 R HN 0.550 nan 8.270 nan 0.000 0.427 422 A N 4.632 127.405 122.820 -0.077 0.000 2.313 422 A HA 0.238 4.558 4.320 0.000 0.000 0.261 422 A C -0.467 177.140 177.584 0.037 0.000 1.090 422 A CA -0.485 51.567 52.037 0.025 0.000 0.807 422 A CB 0.348 19.397 19.000 0.082 0.000 1.055 422 A HN 0.973 nan 8.150 nan 0.000 0.492 423 H N -0.771 118.305 119.070 0.011 0.000 2.621 423 H HA 0.625 5.181 4.556 0.000 0.000 0.360 423 H C -1.700 173.629 175.328 0.002 0.000 1.163 423 H CA -0.558 55.522 56.048 0.054 0.000 1.194 423 H CB 0.648 30.405 29.762 -0.008 0.000 1.649 423 H HN 0.525 nan 8.280 nan 0.000 0.532 424 Y N 0.708 121.024 120.300 0.027 0.000 2.392 424 Y HA 0.084 4.634 4.550 0.000 0.000 0.323 424 Y C 1.913 177.856 175.900 0.072 0.000 1.291 424 Y CA -0.450 57.644 58.100 -0.010 0.000 1.345 424 Y CB 0.971 39.433 38.460 0.004 0.000 1.320 424 Y HN 0.749 nan 8.280 nan 0.000 0.518 425 E N -0.130 120.180 120.200 0.183 0.000 2.031 425 E HA -0.163 4.188 4.350 0.000 0.000 0.193 425 E C 1.436 178.120 176.600 0.139 0.000 0.994 425 E CA 1.796 58.280 56.400 0.140 0.000 0.800 425 E CB -0.173 29.584 29.700 0.094 0.000 0.752 425 E HN 0.718 nan 8.360 nan 0.000 0.447 426 T N -0.896 113.741 114.554 0.137 0.000 3.745 426 T HA 0.009 4.359 4.350 0.000 0.000 0.253 426 T C 0.165 174.913 174.700 0.080 0.000 1.088 426 T CA 0.278 62.429 62.100 0.085 0.000 0.969 426 T CB -0.258 68.642 68.868 0.053 0.000 1.075 426 T HN 0.029 nan 8.240 nan 0.000 0.608 427 E N -1.362 118.905 120.200 0.112 0.000 2.454 427 E HA 0.593 4.943 4.350 0.000 0.000 0.279 427 E C -0.393 176.234 176.600 0.045 0.000 1.029 427 E CA -1.192 55.262 56.400 0.090 0.000 0.831 427 E CB 1.793 31.585 29.700 0.154 0.000 1.405 427 E HN 0.358 nan 8.360 nan 0.000 0.463 428 G N 0.237 109.029 108.800 -0.013 0.000 2.451 428 G HA2 0.327 4.287 3.960 0.000 0.000 0.303 428 G HA3 0.327 4.287 3.960 0.000 0.000 0.303 428 G C -0.285 174.450 174.900 -0.274 0.000 1.166 428 G CA -0.240 44.802 45.100 -0.097 0.000 0.884 428 G HN 0.287 nan 8.290 nan 0.000 0.514 429 S N -0.404 115.033 115.700 -0.438 0.000 2.558 429 S HA 0.030 4.500 4.470 0.000 0.000 0.291 429 S C 1.013 175.386 174.600 -0.379 0.000 1.306 429 S CA 0.078 57.809 58.200 -0.782 0.000 1.056 429 S CB 0.343 63.282 63.200 -0.435 0.000 0.836 429 S HN 0.547 nan 8.310 nan 0.000 0.504 430 R N 2.675 123.002 120.500 -0.288 0.000 2.633 430 R HA 0.355 4.696 4.340 0.000 0.000 0.348 430 R C 0.997 177.343 176.300 0.078 0.000 1.100 430 R CA 0.275 56.361 56.100 -0.023 0.000 1.068 430 R CB 0.073 30.407 30.300 0.057 0.000 1.351 430 R HN 0.993 nan 8.270 nan 0.000 0.575 431 G N 0.441 109.283 108.800 0.071 0.000 2.660 431 G HA2 -0.073 3.887 3.960 0.000 0.000 0.247 431 G HA3 -0.073 3.887 3.960 0.000 0.000 0.247 431 G C -0.923 174.089 174.900 0.186 0.000 1.328 431 G CA -0.551 44.630 45.100 0.135 0.000 0.884 431 G HN 0.341 nan 8.290 nan 0.000 0.531 432 A N -1.185 121.699 122.820 0.108 0.000 2.299 432 A HA 0.862 5.182 4.320 0.000 0.000 0.332 432 A C 0.510 178.069 177.584 -0.042 0.000 1.131 432 A CA 0.142 52.168 52.037 -0.018 0.000 0.844 432 A CB 1.404 20.294 19.000 -0.184 0.000 1.251 432 A HN 2.014 nan 8.150 nan 0.000 0.486 433 V N 1.863 121.648 119.914 -0.214 0.000 2.540 433 V HA 0.098 4.219 4.120 0.000 0.000 0.297 433 V C 0.334 176.480 176.094 0.086 0.000 1.024 433 V CA 0.409 62.565 62.300 -0.240 0.000 1.105 433 V CB -0.205 31.476 31.823 -0.237 0.000 0.938 433 V HN 0.823 nan 8.190 nan 0.000 0.482 434 K N 3.467 123.973 120.400 0.177 0.000 2.156 434 K HA 0.797 5.117 4.320 0.000 0.000 0.250 434 K C -0.062 176.605 176.600 0.111 0.000 0.955 434 K CA -0.583 55.852 56.287 0.247 0.000 0.855 434 K CB 1.799 34.411 32.500 0.188 0.000 1.101 434 K HN 0.740 nan 8.250 nan 0.000 0.434 435 A N 2.433 125.277 122.820 0.040 0.000 2.332 435 A HA 0.243 4.563 4.320 0.000 0.000 0.258 435 A C -1.457 176.128 177.584 0.003 0.000 1.087 435 A CA -1.307 50.737 52.037 0.011 0.000 0.802 435 A CB -0.150 18.835 19.000 -0.025 0.000 1.042 435 A HN 0.601 nan 8.150 nan 0.000 0.489 436 P HA -0.194 nan 4.420 nan 0.000 0.218 436 P C 1.427 178.725 177.300 -0.003 0.000 1.149 436 P CA 2.180 65.288 63.100 0.013 0.000 0.817 436 P CB -0.309 31.400 31.700 0.016 0.000 0.785 437 T N -3.015 111.528 114.554 -0.018 0.000 2.614 437 T HA 0.044 4.394 4.350 0.000 0.000 0.263 437 T C 1.934 176.610 174.700 -0.040 0.000 1.055 437 T CA 1.982 64.065 62.100 -0.028 0.000 1.162 437 T CB -1.116 67.731 68.868 -0.036 0.000 0.863 437 T HN 0.263 nan 8.240 nan 0.000 0.414 438 G N -0.374 108.382 108.800 -0.073 0.000 3.990 438 G HA2 0.331 4.291 3.960 0.000 0.000 0.213 438 G HA3 0.331 4.291 3.960 0.000 0.000 0.213 438 G C 0.615 175.389 174.900 -0.211 0.000 0.849 438 G CA 0.297 45.339 45.100 -0.097 0.000 0.857 438 G HN 0.845 nan 8.290 nan 0.000 0.484 439 G N -0.407 108.255 108.800 -0.230 0.000 2.735 439 G HA2 0.523 4.483 3.960 0.000 0.000 0.192 439 G HA3 0.523 4.483 3.960 0.000 0.000 0.192 439 G C -0.141 174.380 174.900 -0.631 0.000 1.547 439 G CA -0.118 44.741 45.100 -0.401 0.000 1.080 439 G HN 0.313 nan 8.290 nan 0.000 0.569 440 H N -1.108 117.960 119.070 -0.005 0.000 2.908 440 H HA 0.419 4.976 4.556 0.000 0.000 0.350 440 H C -2.309 173.006 175.328 -0.022 0.000 1.217 440 H CA -1.571 54.472 56.048 -0.008 0.000 1.168 440 H CB 1.103 30.859 29.762 -0.010 0.000 1.891 440 H HN 0.118 nan 8.280 nan 0.000 0.566 441 P HA 0.079 nan 4.420 nan 0.000 0.269 441 P C -0.708 176.568 177.300 -0.041 0.000 1.215 441 P CA -0.078 63.035 63.100 0.022 0.000 0.780 441 P CB 0.697 32.422 31.700 0.041 0.000 0.898 442 V N 3.025 122.880 119.914 -0.099 0.000 2.577 442 V HA 0.325 4.445 4.120 0.000 0.000 0.303 442 V C -0.230 175.731 176.094 -0.222 0.000 1.042 442 V CA -0.566 61.654 62.300 -0.133 0.000 0.872 442 V CB 2.222 34.002 31.823 -0.072 0.000 0.998 442 V HN 0.182 nan 8.190 nan 0.000 0.423 443 V N 4.789 124.521 119.914 -0.303 0.000 2.495 443 V HA 0.610 4.730 4.120 0.000 0.000 0.298 443 V C -0.352 175.624 176.094 -0.197 0.000 1.031 443 V CA -0.426 61.666 62.300 -0.347 0.000 0.871 443 V CB 1.739 33.166 31.823 -0.660 0.000 0.988 443 V HN 0.965 nan 8.190 nan 0.000 0.432 444 Q N 3.292 123.027 119.800 -0.109 0.000 2.372 444 Q HA 0.643 4.983 4.340 0.000 0.000 0.273 444 Q C -1.942 174.039 176.000 -0.032 0.000 1.078 444 Q CA -0.876 54.867 55.803 -0.099 0.000 0.806 444 Q CB 2.429 31.095 28.738 -0.120 0.000 1.332 444 Q HN 0.641 nan 8.270 nan 0.000 0.435 445 L N 3.908 125.066 121.223 -0.108 0.000 2.265 445 L HA 0.447 4.787 4.340 0.000 0.000 0.289 445 L C -1.569 175.281 176.870 -0.033 0.000 1.033 445 L CA -0.007 54.812 54.840 -0.035 0.000 0.814 445 L CB 0.548 42.522 42.059 -0.142 0.000 1.203 445 L HN 0.684 nan 8.230 nan 0.000 0.423 446 H N 3.891 122.983 119.070 0.037 0.000 2.473 446 H HA 0.670 5.226 4.556 0.000 0.000 0.327 446 H C 0.933 176.353 175.328 0.154 0.000 1.105 446 H CA -0.128 55.968 56.048 0.079 0.000 1.280 446 H CB 1.600 31.398 29.762 0.061 0.000 1.450 446 H HN 0.813 nan 8.280 nan 0.000 0.492 447 G N 2.088 111.051 108.800 0.272 0.000 2.135 447 G HA2 -0.266 3.694 3.960 0.000 0.000 0.183 447 G HA3 -0.266 3.694 3.960 0.000 0.000 0.183 447 G C -0.570 174.583 174.900 0.421 0.000 1.004 447 G CA -0.423 44.870 45.100 0.322 0.000 0.677 447 G HN 0.620 nan 8.290 nan 0.000 0.512 448 Y N 1.309 121.678 120.300 0.116 0.000 2.931 448 Y HA 0.676 5.226 4.550 0.000 0.000 0.330 448 Y C 1.633 177.564 175.900 0.052 0.000 1.115 448 Y CA -1.042 57.087 58.100 0.048 0.000 1.283 448 Y CB 0.073 38.489 38.460 -0.074 0.000 1.215 448 Y HN 0.168 nan 8.280 nan 0.000 0.534 449 M N 0.834 120.398 119.600 -0.061 0.000 2.476 449 M HA -0.055 4.425 4.480 0.000 0.000 0.262 449 M C 0.975 177.088 176.300 -0.311 0.000 1.079 449 M CA 0.737 55.962 55.300 -0.124 0.000 1.104 449 M CB -0.023 32.554 32.600 -0.039 0.000 1.409 449 M HN 0.452 nan 8.290 nan 0.000 0.467 450 E N 1.094 120.901 120.200 -0.656 0.000 2.428 450 E HA -0.068 4.282 4.350 0.000 0.000 0.257 450 E C -0.086 176.160 176.600 -0.591 0.000 1.197 450 E CA 0.582 56.579 56.400 -0.673 0.000 0.974 450 E CB 0.425 29.668 29.700 -0.762 0.000 0.976 450 E HN 0.077 nan 8.360 nan 0.000 0.463 451 N N 0.715 119.249 118.700 -0.276 0.000 2.328 451 N HA 0.116 4.856 4.740 0.000 0.000 0.247 451 N C -1.423 174.093 175.510 0.010 0.000 1.165 451 N CA -0.176 52.815 53.050 -0.098 0.000 0.873 451 N CB 0.199 38.649 38.487 -0.062 0.000 1.125 451 N HN 0.116 nan 8.380 nan 0.000 0.513 452 K N 0.683 121.141 120.400 0.096 0.000 2.345 452 K HA 0.457 4.777 4.320 0.000 0.000 0.255 452 K C -2.789 173.967 176.600 0.260 0.000 0.934 452 K CA -2.153 54.236 56.287 0.169 0.000 0.801 452 K CB 1.624 34.211 32.500 0.146 0.000 1.137 452 K HN -0.045 nan 8.250 nan 0.000 0.424 453 P HA 0.150 nan 4.420 nan 0.000 0.267 453 P C -0.428 176.886 177.300 0.023 0.000 1.205 453 P CA 0.074 63.217 63.100 0.073 0.000 0.765 453 P CB 0.496 32.224 31.700 0.046 0.000 0.828 454 L N 2.140 123.318 121.223 -0.074 0.000 2.332 454 L HA 0.693 5.033 4.340 0.000 0.000 0.269 454 L C 1.080 177.915 176.870 -0.058 0.000 1.016 454 L CA -0.819 53.952 54.840 -0.115 0.000 0.809 454 L CB 1.356 43.228 42.059 -0.312 0.000 1.280 454 L HN 0.353 nan 8.230 nan 0.000 0.447 455 G N 1.205 109.995 108.800 -0.017 0.000 2.335 455 G HA2 0.508 4.468 3.960 0.000 0.000 0.316 455 G HA3 0.508 4.468 3.960 0.000 0.000 0.316 455 G C -1.255 173.628 174.900 -0.028 0.000 1.129 455 G CA -0.345 44.772 45.100 0.029 0.000 0.899 455 G HN 0.319 nan 8.290 nan 0.000 0.448 456 L N 2.261 123.460 121.223 -0.040 0.000 2.257 456 L HA 0.376 4.716 4.340 0.000 0.000 0.290 456 L C 0.338 177.194 176.870 -0.024 0.000 1.044 456 L CA -0.402 54.412 54.840 -0.044 0.000 0.810 456 L CB 0.910 42.942 42.059 -0.045 0.000 1.193 456 L HN 0.526 nan 8.230 nan 0.000 0.425 457 Q N 5.563 125.359 119.800 -0.006 0.000 2.259 457 Q HA 0.558 4.899 4.340 0.000 0.000 0.246 457 Q C -1.075 174.977 176.000 0.087 0.000 0.920 457 Q CA -0.356 55.456 55.803 0.015 0.000 0.895 457 Q CB 2.244 31.002 28.738 0.034 0.000 1.220 457 Q HN 0.623 nan 8.270 nan 0.000 0.439 458 I N 2.961 123.563 120.570 0.054 0.000 2.533 458 I HA 0.513 4.684 4.170 0.000 0.000 0.290 458 I C -0.916 175.229 176.117 0.046 0.000 1.056 458 I CA -0.923 60.366 61.300 -0.018 0.000 1.057 458 I CB 1.216 39.212 38.000 -0.007 0.000 1.240 458 I HN 0.560 nan 8.210 nan 0.000 0.423 459 F N 5.179 125.001 119.950 -0.212 0.000 2.650 459 F HA 0.661 5.188 4.527 0.000 0.000 0.310 459 F C -1.664 174.034 175.800 -0.171 0.000 1.112 459 F CA -1.012 56.898 58.000 -0.150 0.000 0.986 459 F CB 0.908 39.847 39.000 -0.101 0.000 1.285 459 F HN 0.165 nan 8.300 nan 0.000 0.440 460 I N 3.164 123.728 120.570 -0.011 0.000 2.416 460 I HA 0.608 4.778 4.170 0.000 0.000 0.288 460 I C 0.700 176.850 176.117 0.055 0.000 1.051 460 I CA 0.022 61.253 61.300 -0.115 0.000 1.375 460 I CB 0.873 38.843 38.000 -0.050 0.000 1.407 460 I HN 0.928 nan 8.210 nan 0.000 0.516 461 G N 3.679 112.423 108.800 -0.093 0.000 3.042 461 G HA2 0.507 4.467 3.960 0.000 0.000 0.278 461 G HA3 0.507 4.467 3.960 0.000 0.000 0.278 461 G C -0.638 174.348 174.900 0.143 0.000 1.371 461 G CA -0.469 44.696 45.100 0.108 0.000 1.009 461 G HN 0.432 nan 8.290 nan 0.000 0.523 462 T N 0.090 114.754 114.554 0.183 0.000 2.795 462 T HA 0.368 4.718 4.350 0.000 0.000 0.314 462 T C 1.654 176.415 174.700 0.102 0.000 1.069 462 T CA 0.563 62.776 62.100 0.189 0.000 1.071 462 T CB 1.299 70.236 68.868 0.114 0.000 0.988 462 T HN 0.779 nan 8.240 nan 0.000 0.543 463 A N 0.549 123.433 122.820 0.108 0.000 2.081 463 A HA 0.102 4.422 4.320 0.000 0.000 0.214 463 A C 1.045 178.650 177.584 0.035 0.000 1.158 463 A CA 0.246 52.312 52.037 0.049 0.000 0.724 463 A CB -0.003 19.026 19.000 0.049 0.000 0.826 463 A HN 0.760 nan 8.150 nan 0.000 0.463 464 D N 0.655 121.081 120.400 0.044 0.000 2.343 464 D HA 0.065 4.705 4.640 0.000 0.000 0.255 464 D C 1.300 177.617 176.300 0.028 0.000 1.187 464 D CA 0.211 54.231 54.000 0.032 0.000 0.875 464 D CB 0.839 41.659 40.800 0.033 0.000 1.136 464 D HN 0.611 nan 8.370 nan 0.000 0.469 465 E N 4.257 124.469 120.200 0.021 0.000 2.070 465 E HA -0.265 4.085 4.350 0.000 0.000 0.197 465 E C 1.247 177.862 176.600 0.025 0.000 1.004 465 E CA 0.894 57.306 56.400 0.020 0.000 0.805 465 E CB -0.098 29.611 29.700 0.015 0.000 0.744 465 E HN 0.426 nan 8.360 nan 0.000 0.451 466 R N 0.381 120.894 120.500 0.023 0.000 2.200 466 R HA 0.018 4.358 4.340 0.000 0.000 0.234 466 R C 0.920 177.238 176.300 0.030 0.000 1.127 466 R CA 1.111 57.225 56.100 0.023 0.000 0.989 466 R CB -0.177 30.134 30.300 0.018 0.000 0.869 466 R HN 0.351 nan 8.270 nan 0.000 0.459 467 I N 1.425 122.017 120.570 0.036 0.000 2.953 467 I HA 0.089 4.259 4.170 0.000 0.000 0.325 467 I C -0.859 175.295 176.117 0.061 0.000 1.421 467 I CA -0.742 60.586 61.300 0.046 0.000 0.845 467 I CB 1.036 39.059 38.000 0.039 0.000 2.186 467 I HN -0.054 nan 8.210 nan 0.000 0.604 468 L N 4.137 125.402 121.223 0.070 0.000 2.597 468 L HA 0.179 4.519 4.340 0.000 0.000 0.271 468 L C -0.136 176.815 176.870 0.136 0.000 1.157 468 L CA 1.096 55.992 54.840 0.093 0.000 0.928 468 L CB -0.400 41.715 42.059 0.092 0.000 1.216 468 L HN 0.306 nan 8.230 nan 0.000 0.481 469 K N 5.440 125.929 120.400 0.148 0.000 2.508 469 K HA 0.556 4.876 4.320 0.000 0.000 0.260 469 K C -2.652 174.091 176.600 0.238 0.000 0.949 469 K CA -1.893 54.489 56.287 0.159 0.000 0.834 469 K CB 1.838 34.390 32.500 0.086 0.000 1.365 469 K HN 0.222 nan 8.250 nan 0.000 0.437 470 P HA -0.030 nan 4.420 nan 0.000 0.271 470 P C -0.948 176.481 177.300 0.214 0.000 1.216 470 P CA -0.087 63.214 63.100 0.336 0.000 0.771 470 P CB 0.360 32.139 31.700 0.132 0.000 0.864 471 H N 2.953 122.126 119.070 0.172 0.000 2.886 471 H HA 0.106 4.662 4.556 0.000 0.000 0.329 471 H C 1.106 176.498 175.328 0.106 0.000 1.044 471 H CA 0.267 56.422 56.048 0.177 0.000 1.456 471 H CB 0.914 30.829 29.762 0.255 0.000 1.464 471 H HN 0.476 nan 8.280 nan 0.000 0.573 472 A N 4.837 127.618 122.820 -0.065 0.000 2.167 472 A HA -0.060 4.260 4.320 0.000 0.000 0.214 472 A C 1.163 178.496 177.584 -0.419 0.000 1.151 472 A CA 0.466 52.337 52.037 -0.276 0.000 0.735 472 A CB -0.223 18.455 19.000 -0.538 0.000 0.802 472 A HN 0.595 nan 8.150 nan 0.000 0.467 473 F N -2.584 117.549 119.950 0.304 0.000 2.653 473 F HA 0.376 4.903 4.527 0.000 0.000 0.304 473 F C -0.303 175.229 175.800 -0.446 0.000 1.092 473 F CA -0.265 57.716 58.000 -0.031 0.000 1.279 473 F CB 0.221 39.213 39.000 -0.012 0.000 1.044 473 F HN 0.084 nan 8.300 nan 0.000 0.564 474 Y N -0.003 120.394 120.300 0.162 0.000 2.524 474 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 474 Y C -0.357 175.536 175.900 -0.012 0.000 1.005 474 Y CA -1.393 56.684 58.100 -0.037 0.000 1.025 474 Y CB 1.642 39.989 38.460 -0.188 0.000 1.275 474 Y HN -0.232 nan 8.280 nan 0.000 0.460 475 Q N 1.215 121.091 119.800 0.127 0.000 2.359 475 Q HA 0.395 4.735 4.340 0.000 0.000 0.274 475 Q C -1.066 174.982 176.000 0.080 0.000 1.074 475 Q CA -0.964 54.890 55.803 0.084 0.000 0.810 475 Q CB 3.404 32.167 28.738 0.042 0.000 1.342 475 Q HN 0.601 nan 8.270 nan 0.000 0.427 476 V N 2.594 122.548 119.914 0.068 0.000 2.843 476 V HA 0.086 4.206 4.120 0.000 0.000 0.305 476 V C -0.370 175.781 176.094 0.095 0.000 1.065 476 V CA 0.204 62.532 62.300 0.046 0.000 1.116 476 V CB 0.754 32.583 31.823 0.010 0.000 0.968 476 V HN 0.706 nan 8.190 nan 0.000 0.487 477 H N 6.882 125.966 119.070 0.024 0.000 2.589 477 H HA 0.378 4.935 4.556 0.000 0.000 0.335 477 H C -0.201 175.152 175.328 0.042 0.000 1.019 477 H CA -0.925 55.164 56.048 0.068 0.000 1.213 477 H CB 0.952 30.828 29.762 0.189 0.000 1.472 477 H HN 0.765 nan 8.280 nan 0.000 0.508 478 R N 6.431 126.587 120.500 -0.572 0.000 2.288 478 R HA 0.233 4.573 4.340 0.000 0.000 0.330 478 R C -0.471 175.554 176.300 -0.458 0.000 1.069 478 R CA -0.256 55.604 56.100 -0.401 0.000 0.941 478 R CB -0.037 30.117 30.300 -0.244 0.000 0.998 478 R HN 0.526 nan 8.270 nan 0.000 0.452 479 I N 2.594 123.043 120.570 -0.201 0.000 2.577 479 I HA 0.271 4.441 4.170 0.000 0.000 0.300 479 I C 0.587 176.668 176.117 -0.060 0.000 0.990 479 I CA -0.225 61.031 61.300 -0.074 0.000 1.283 479 I CB 1.979 39.979 38.000 0.001 0.000 1.411 479 I HN 0.624 nan 8.210 nan 0.000 0.515 480 T N 2.135 116.674 114.554 -0.025 0.000 2.792 480 T HA 0.709 5.060 4.350 0.000 0.000 0.303 480 T C -0.526 174.172 174.700 -0.003 0.000 1.310 480 T CA 0.337 62.426 62.100 -0.018 0.000 1.007 480 T CB 1.516 70.374 68.868 -0.018 0.000 1.335 480 T HN 1.191 nan 8.240 nan 0.000 0.504 481 G N 2.291 111.090 108.800 -0.002 0.000 2.549 481 G HA2 -0.018 3.942 3.960 0.000 0.000 0.404 481 G HA3 -0.018 3.942 3.960 0.000 0.000 0.404 481 G C 0.350 175.253 174.900 0.005 0.000 1.292 481 G CA 0.638 45.740 45.100 0.004 0.000 0.935 481 G HN 1.070 nan 8.290 nan 0.000 0.512 482 K N -0.887 119.518 120.400 0.008 0.000 2.056 482 K HA -0.195 4.126 4.320 0.000 0.000 0.225 482 K C 2.524 179.132 176.600 0.013 0.000 1.053 482 K CA 3.493 59.786 56.287 0.010 0.000 0.966 482 K CB -1.103 31.404 32.500 0.011 0.000 0.735 482 K HN 0.686 nan 8.250 nan 0.000 0.455 483 T N 0.012 114.576 114.554 0.017 0.000 3.072 483 T HA 0.030 4.381 4.350 0.000 0.000 0.266 483 T C -0.025 174.686 174.700 0.019 0.000 1.127 483 T CA 0.757 62.873 62.100 0.027 0.000 1.107 483 T CB 0.025 68.917 68.868 0.041 0.000 0.910 483 T HN -0.013 nan 8.240 nan 0.000 0.513 484 V N 2.937 122.852 119.914 0.001 0.000 2.276 484 V HA 0.106 4.227 4.120 0.000 0.000 0.249 484 V C 1.589 177.678 176.094 -0.008 0.000 1.160 484 V CA 0.038 62.328 62.300 -0.017 0.000 1.042 484 V CB 0.095 31.902 31.823 -0.027 0.000 1.224 484 V HN 0.312 nan 8.190 nan 0.000 0.496 485 T N 2.953 117.508 114.554 0.001 0.000 3.155 485 T HA -0.058 4.292 4.350 0.000 0.000 0.264 485 T C 0.827 175.525 174.700 -0.003 0.000 1.160 485 T CA 0.958 63.061 62.100 0.005 0.000 1.075 485 T CB -0.212 68.665 68.868 0.015 0.000 0.921 485 T HN 0.673 nan 8.240 nan 0.000 0.533 486 T N 2.329 116.875 114.554 -0.014 0.000 2.786 486 T HA 0.433 4.783 4.350 0.000 0.000 0.283 486 T C 0.184 174.878 174.700 -0.010 0.000 0.992 486 T CA -0.690 61.401 62.100 -0.014 0.000 0.954 486 T CB 1.439 70.291 68.868 -0.026 0.000 0.934 486 T HN 0.395 nan 8.240 nan 0.000 0.440 487 T N 1.113 115.670 114.554 0.005 0.000 2.734 487 T HA 0.521 4.871 4.350 0.000 0.000 0.314 487 T C 0.053 174.767 174.700 0.023 0.000 1.057 487 T CA -0.509 61.603 62.100 0.020 0.000 1.047 487 T CB 0.303 69.193 68.868 0.037 0.000 0.991 487 T HN 0.827 nan 8.240 nan 0.000 0.540 488 S N 0.488 116.214 115.700 0.044 0.000 2.578 488 S HA 0.506 4.977 4.470 0.000 0.000 0.285 488 S C -1.338 173.309 174.600 0.078 0.000 1.126 488 S CA -1.240 56.971 58.200 0.019 0.000 0.878 488 S CB 0.299 63.470 63.200 -0.049 0.000 1.091 488 S HN 1.287 nan 8.310 nan 0.000 0.450 489 Y N -0.205 120.084 120.300 -0.018 0.000 2.570 489 Y HA 0.891 5.442 4.550 0.000 0.000 0.345 489 Y C -0.532 175.358 175.900 -0.017 0.000 1.014 489 Y CA -0.979 57.111 58.100 -0.018 0.000 1.063 489 Y CB 1.203 39.656 38.460 -0.012 0.000 1.272 489 Y HN 0.956 nan 8.280 nan 0.000 0.477 490 E N 2.001 122.242 120.200 0.068 0.000 2.312 490 E HA 0.714 5.064 4.350 0.000 0.000 0.267 490 E C -1.791 174.854 176.600 0.075 0.000 0.894 490 E CA -1.325 55.064 56.400 -0.018 0.000 0.773 490 E CB 2.951 32.633 29.700 -0.030 0.000 1.241 490 E HN 0.810 nan 8.360 nan 0.000 0.432 491 K N 0.942 121.362 120.400 0.032 0.000 2.556 491 K HA 0.533 4.853 4.320 0.000 0.000 0.274 491 K C -1.350 175.253 176.600 0.005 0.000 0.966 491 K CA -0.973 55.343 56.287 0.050 0.000 0.865 491 K CB 1.154 33.713 32.500 0.098 0.000 1.444 491 K HN 0.336 nan 8.250 nan 0.000 0.433 492 I N 1.116 121.684 120.570 -0.002 0.000 2.498 492 I HA 0.326 4.496 4.170 0.000 0.000 0.301 492 I C -0.881 175.210 176.117 -0.043 0.000 0.984 492 I CA -0.693 60.592 61.300 -0.025 0.000 1.204 492 I CB 2.075 40.062 38.000 -0.022 0.000 1.362 492 I HN 0.434 nan 8.210 nan 0.000 0.471 493 V N 5.369 125.239 119.914 -0.072 0.000 2.445 493 V HA 0.736 4.856 4.120 0.000 0.000 0.283 493 V C 0.493 176.520 176.094 -0.112 0.000 1.014 493 V CA -0.057 62.183 62.300 -0.100 0.000 0.852 493 V CB 0.294 32.033 31.823 -0.140 0.000 1.021 493 V HN 1.123 nan 8.190 nan 0.000 0.435 494 G N 5.117 113.861 108.800 -0.092 0.000 2.514 494 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 494 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 494 G C 0.355 175.210 174.900 -0.075 0.000 1.150 494 G CA 0.504 45.551 45.100 -0.089 0.000 0.959 494 G HN 0.631 nan 8.290 nan 0.000 0.556 495 N N 1.406 120.059 118.700 -0.077 0.000 2.235 495 N HA 0.210 4.951 4.740 0.000 0.000 0.209 495 N C 0.141 175.615 175.510 -0.061 0.000 1.122 495 N CA 0.896 53.906 53.050 -0.067 0.000 0.845 495 N CB 0.635 39.077 38.487 -0.075 0.000 1.004 495 N HN 0.549 nan 8.380 nan 0.000 0.499 496 T N 0.799 115.308 114.554 -0.074 0.000 2.837 496 T HA 0.226 4.576 4.350 0.000 0.000 0.285 496 T C 0.331 175.001 174.700 -0.050 0.000 0.984 496 T CA -0.455 61.607 62.100 -0.062 0.000 1.049 496 T CB 2.084 70.880 68.868 -0.119 0.000 0.947 496 T HN -0.100 nan 8.240 nan 0.000 0.472 497 K N 2.626 123.020 120.400 -0.011 0.000 2.234 497 K HA 0.505 4.825 4.320 0.000 0.000 0.282 497 K C -1.144 175.460 176.600 0.007 0.000 1.039 497 K CA -0.370 55.915 56.287 -0.003 0.000 0.928 497 K CB 0.434 32.944 32.500 0.016 0.000 1.039 497 K HN 0.357 nan 8.250 nan 0.000 0.470 498 V N 5.319 125.223 119.914 -0.017 0.000 2.680 498 V HA 0.500 4.620 4.120 0.000 0.000 0.309 498 V C -1.264 174.792 176.094 -0.064 0.000 1.052 498 V CA -1.076 61.219 62.300 -0.009 0.000 0.908 498 V CB 1.646 33.444 31.823 -0.042 0.000 1.001 498 V HN 0.698 nan 8.190 nan 0.000 0.431 499 L N 3.594 124.767 121.223 -0.082 0.000 2.342 499 L HA 0.669 5.009 4.340 0.000 0.000 0.276 499 L C -0.434 176.280 176.870 -0.260 0.000 0.997 499 L CA -0.188 54.548 54.840 -0.173 0.000 0.838 499 L CB 1.556 43.549 42.059 -0.109 0.000 1.224 499 L HN 0.768 nan 8.230 nan 0.000 0.416 500 E N 3.769 123.624 120.200 -0.574 0.000 2.249 500 E HA 0.579 4.929 4.350 0.000 0.000 0.280 500 E C -1.145 175.223 176.600 -0.386 0.000 1.016 500 E CA -0.242 55.787 56.400 -0.617 0.000 0.830 500 E CB 0.978 29.983 29.700 -1.159 0.000 1.081 500 E HN 0.572 nan 8.360 nan 0.000 0.395 501 I N 5.997 126.474 120.570 -0.155 0.000 2.693 501 I HA 0.404 4.575 4.170 0.000 0.000 0.303 501 I C -2.307 173.806 176.117 -0.007 0.000 1.025 501 I CA -2.590 58.676 61.300 -0.056 0.000 1.086 501 I CB 2.048 40.021 38.000 -0.046 0.000 1.268 501 I HN 0.507 nan 8.210 nan 0.000 0.440 502 P HA 0.242 nan 4.420 nan 0.000 0.285 502 P C -1.103 176.184 177.300 -0.021 0.000 1.259 502 P CA -0.434 62.677 63.100 0.018 0.000 0.794 502 P CB 1.392 33.112 31.700 0.033 0.000 0.940 503 L N 3.598 124.796 121.223 -0.041 0.000 2.324 503 L HA 0.365 4.705 4.340 0.000 0.000 0.274 503 L C 0.094 176.934 176.870 -0.051 0.000 1.012 503 L CA -0.171 54.623 54.840 -0.075 0.000 0.859 503 L CB 0.582 42.560 42.059 -0.135 0.000 1.224 503 L HN 0.327 nan 8.230 nan 0.000 0.429 504 E N 5.729 125.915 120.200 -0.024 0.000 2.175 504 E HA 0.317 4.667 4.350 0.000 0.000 0.278 504 E C -1.767 174.849 176.600 0.027 0.000 0.969 504 E CA -1.675 54.731 56.400 0.010 0.000 0.796 504 E CB 1.494 31.199 29.700 0.009 0.000 1.104 504 E HN 0.364 nan 8.360 nan 0.000 0.395 505 P HA -0.281 nan 4.420 nan 0.000 0.217 505 P C 1.009 178.330 177.300 0.035 0.000 1.148 505 P CA 1.562 64.713 63.100 0.086 0.000 0.828 505 P CB 0.131 31.889 31.700 0.096 0.000 0.783 506 K N -1.253 119.160 120.400 0.023 0.000 2.362 506 K HA -0.036 4.284 4.320 0.000 0.000 0.200 506 K C 0.839 177.439 176.600 0.000 0.000 1.046 506 K CA 1.240 57.533 56.287 0.010 0.000 0.952 506 K CB -0.433 32.072 32.500 0.008 0.000 0.753 506 K HN 0.105 nan 8.250 nan 0.000 0.466 507 N N 1.520 120.218 118.700 -0.004 0.000 2.204 507 N HA 0.030 4.770 4.740 0.000 0.000 0.219 507 N C -0.816 174.676 175.510 -0.031 0.000 1.151 507 N CA -0.023 53.017 53.050 -0.017 0.000 0.867 507 N CB 0.440 38.914 38.487 -0.021 0.000 1.043 507 N HN 0.198 nan 8.380 nan 0.000 0.516 508 N N 1.551 120.238 118.700 -0.021 0.000 2.756 508 N HA -0.170 4.570 4.740 0.000 0.000 0.248 508 N C -0.244 175.226 175.510 -0.067 0.000 1.062 508 N CA 0.383 53.412 53.050 -0.036 0.000 0.696 508 N CB -1.227 37.225 38.487 -0.059 0.000 0.946 508 N HN 0.188 nan 8.380 nan 0.000 0.548 509 M N -2.993 116.583 119.600 -0.039 0.000 2.333 509 M HA -0.256 4.224 4.480 0.000 0.000 0.199 509 M C 0.425 176.652 176.300 -0.121 0.000 0.376 509 M CA 1.251 56.501 55.300 -0.083 0.000 0.440 509 M CB -2.108 30.435 32.600 -0.095 0.000 1.506 509 M HN 0.478 nan 8.290 nan 0.000 0.889 510 R N 0.263 120.703 120.500 -0.100 0.000 2.338 510 R HA 0.754 5.094 4.340 0.000 0.000 0.317 510 R C -0.608 175.639 176.300 -0.087 0.000 0.968 510 R CA 0.224 56.261 56.100 -0.104 0.000 0.849 510 R CB 1.346 31.594 30.300 -0.087 0.000 1.128 510 R HN 0.337 nan 8.270 nan 0.000 0.448 511 A N 2.792 125.548 122.820 -0.107 0.000 2.393 511 A HA 0.469 4.789 4.320 0.000 0.000 0.306 511 A C -0.953 176.569 177.584 -0.103 0.000 1.050 511 A CA -0.631 51.347 52.037 -0.099 0.000 0.724 511 A CB 2.006 20.939 19.000 -0.112 0.000 1.248 511 A HN 0.639 nan 8.150 nan 0.000 0.424 512 T N 3.693 118.209 114.554 -0.063 0.000 2.743 512 T HA 0.358 4.708 4.350 0.000 0.000 0.292 512 T C 0.181 174.857 174.700 -0.039 0.000 0.972 512 T CA -0.144 61.934 62.100 -0.036 0.000 0.967 512 T CB 0.097 68.967 68.868 0.004 0.000 0.926 512 T HN 0.409 nan 8.240 nan 0.000 0.459 513 I N 5.050 125.594 120.570 -0.044 0.000 2.206 513 I HA 0.181 4.352 4.170 0.000 0.000 0.292 513 I C 0.693 176.763 176.117 -0.079 0.000 1.156 513 I CA -0.391 60.887 61.300 -0.037 0.000 1.356 513 I CB -0.540 37.464 38.000 0.007 0.000 1.494 513 I HN 0.657 nan 8.210 nan 0.000 0.601 514 D N 1.892 122.198 120.400 -0.156 0.000 2.440 514 D HA -0.006 4.634 4.640 0.000 0.000 0.216 514 D C 1.147 177.266 176.300 -0.302 0.000 1.150 514 D CA -0.127 53.603 54.000 -0.450 0.000 0.832 514 D CB -0.322 40.268 40.800 -0.350 0.000 0.992 514 D HN 0.493 nan 8.370 nan 0.000 0.502 515 C N -1.069 118.135 119.300 -0.160 0.000 3.125 515 C HA 0.857 5.317 4.460 0.000 0.000 0.284 515 C C 0.707 175.646 174.990 -0.085 0.000 1.386 515 C CA -0.609 58.345 59.018 -0.107 0.000 1.763 515 C CB -0.905 26.789 27.740 -0.077 0.000 2.377 515 C HN 0.308 nan 8.230 nan 0.000 0.620 516 A N 0.843 123.613 122.820 -0.083 0.000 2.304 516 A HA 0.808 5.129 4.320 0.000 0.000 0.314 516 A C 0.267 177.829 177.584 -0.037 0.000 1.187 516 A CA 0.443 52.450 52.037 -0.050 0.000 0.810 516 A CB 0.408 19.384 19.000 -0.040 0.000 1.183 516 A HN 0.832 nan 8.150 nan 0.000 0.487 517 G N 0.590 109.434 108.800 0.073 0.000 2.932 517 G HA2 0.668 4.628 3.960 0.000 0.000 0.283 517 G HA3 0.668 4.628 3.960 0.000 0.000 0.283 517 G C -0.836 174.150 174.900 0.144 0.000 1.336 517 G CA -0.740 44.443 45.100 0.137 0.000 1.056 517 G HN 0.677 nan 8.290 nan 0.000 0.522 518 I N 0.595 121.265 120.570 0.167 0.000 2.439 518 I HA 0.268 4.438 4.170 0.000 0.000 0.285 518 I C -0.924 175.130 176.117 -0.105 0.000 1.021 518 I CA -0.609 60.730 61.300 0.065 0.000 1.091 518 I CB 1.884 39.883 38.000 -0.001 0.000 1.242 518 I HN 0.237 nan 8.210 nan 0.000 0.439 519 L N 6.818 127.935 121.223 -0.176 0.000 2.334 519 L HA 0.459 4.799 4.340 0.000 0.000 0.277 519 L C -0.186 176.516 176.870 -0.280 0.000 1.075 519 L CA -0.075 54.468 54.840 -0.495 0.000 0.804 519 L CB 0.968 42.874 42.059 -0.256 0.000 1.174 519 L HN 0.462 nan 8.230 nan 0.000 0.438 520 K N 4.967 125.073 120.400 -0.490 0.000 2.240 520 K HA 0.516 4.836 4.320 0.000 0.000 0.271 520 K C -1.194 175.046 176.600 -0.600 0.000 1.018 520 K CA -0.311 55.589 56.287 -0.645 0.000 0.874 520 K CB 0.508 32.416 32.500 -0.986 0.000 1.098 520 K HN 0.695 nan 8.250 nan 0.000 0.458 521 L N 4.236 125.215 121.223 -0.406 0.000 2.439 521 L HA 0.431 4.771 4.340 0.000 0.000 0.261 521 L C 0.603 177.410 176.870 -0.105 0.000 1.153 521 L CA -0.859 53.861 54.840 -0.199 0.000 0.808 521 L CB 0.839 42.818 42.059 -0.133 0.000 1.126 521 L HN 0.577 nan 8.230 nan 0.000 0.460 522 R N 1.727 122.241 120.500 0.023 0.000 2.267 522 R HA 0.140 4.480 4.340 0.000 0.000 0.319 522 R C 0.627 177.017 176.300 0.151 0.000 1.067 522 R CA -0.231 55.939 56.100 0.117 0.000 0.936 522 R CB 0.330 30.705 30.300 0.125 0.000 1.006 522 R HN 0.647 nan 8.270 nan 0.000 0.452 523 N N 2.286 121.102 118.700 0.193 0.000 2.049 523 N HA -0.330 4.411 4.740 0.000 0.000 0.198 523 N C 1.812 177.458 175.510 0.227 0.000 1.030 523 N CA 1.741 54.967 53.050 0.292 0.000 0.870 523 N CB -0.194 38.338 38.487 0.075 0.000 1.045 523 N HN 0.670 nan 8.380 nan 0.000 0.434 524 A N 1.660 124.555 122.820 0.125 0.000 1.884 524 A HA -0.273 4.048 4.320 0.000 0.000 0.219 524 A C 1.766 179.392 177.584 0.069 0.000 1.197 524 A CA 2.180 54.268 52.037 0.085 0.000 0.637 524 A CB -0.634 18.402 19.000 0.059 0.000 0.827 524 A HN 0.226 nan 8.150 nan 0.000 0.450 525 D N -0.215 120.221 120.400 0.059 0.000 2.097 525 D HA -0.113 4.527 4.640 0.000 0.000 0.195 525 D C 1.908 178.207 176.300 -0.001 0.000 0.989 525 D CA 1.053 55.069 54.000 0.025 0.000 0.827 525 D CB -0.327 40.484 40.800 0.017 0.000 0.966 525 D HN 0.348 nan 8.370 nan 0.000 0.456 526 I N 1.328 121.891 120.570 -0.011 0.000 2.252 526 I HA -0.169 4.001 4.170 0.000 0.000 0.245 526 I C 1.970 178.038 176.117 -0.082 0.000 1.102 526 I CA 1.092 62.315 61.300 -0.128 0.000 1.385 526 I CB -0.955 36.806 38.000 -0.399 0.000 1.064 526 I HN 0.109 nan 8.210 nan 0.000 0.414 527 E N 0.204 120.434 120.200 0.049 0.000 2.409 527 E HA -0.167 4.183 4.350 0.000 0.000 0.198 527 E C 1.855 178.473 176.600 0.030 0.000 1.024 527 E CA 0.537 56.981 56.400 0.074 0.000 0.861 527 E CB 0.004 29.791 29.700 0.145 0.000 0.788 527 E HN 0.261 nan 8.360 nan 0.000 0.521 528 L N 0.533 121.764 121.223 0.015 0.000 2.509 528 L HA 0.012 4.352 4.340 0.000 0.000 0.222 528 L C 1.247 178.111 176.870 -0.009 0.000 1.123 528 L CA 0.544 55.388 54.840 0.006 0.000 0.856 528 L CB -0.183 41.881 42.059 0.008 0.000 0.985 528 L HN -0.051 nan 8.230 nan 0.000 0.456 529 R N 1.843 122.327 120.500 -0.026 0.000 2.458 529 R HA 0.011 4.351 4.340 0.000 0.000 0.303 529 R C -0.188 176.094 176.300 -0.030 0.000 1.013 529 R CA -0.131 55.946 56.100 -0.038 0.000 1.026 529 R CB 0.254 30.513 30.300 -0.068 0.000 0.948 529 R HN 0.098 nan 8.270 nan 0.000 0.417 530 K N 2.964 123.350 120.400 -0.023 0.000 2.489 530 K HA 0.029 4.349 4.320 0.000 0.000 0.278 530 K C 0.978 177.565 176.600 -0.023 0.000 1.000 530 K CA 0.970 57.246 56.287 -0.018 0.000 1.012 530 K CB 0.511 33.002 32.500 -0.015 0.000 0.903 530 K HN 0.965 nan 8.250 nan 0.000 0.485 531 G N 1.630 110.420 108.800 -0.017 0.000 2.241 531 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 531 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 531 G C 0.000 174.888 174.900 -0.021 0.000 0.998 531 G CA 0.240 45.330 45.100 -0.017 0.000 0.621 531 G HN 0.579 nan 8.290 nan 0.000 0.519 532 E N 1.160 121.343 120.200 -0.029 0.000 2.283 532 E HA 0.624 4.975 4.350 0.000 0.000 0.278 532 E C 1.335 177.933 176.600 -0.003 0.000 1.027 532 E CA 0.574 56.953 56.400 -0.035 0.000 0.843 532 E CB 0.962 30.615 29.700 -0.078 0.000 1.062 532 E HN 0.482 nan 8.360 nan 0.000 0.401 533 T N -0.353 114.207 114.554 0.011 0.000 3.016 533 T HA 0.219 4.569 4.350 0.000 0.000 0.271 533 T C 0.055 174.793 174.700 0.065 0.000 0.968 533 T CA -0.517 61.603 62.100 0.034 0.000 0.891 533 T CB 0.052 68.933 68.868 0.022 0.000 1.149 533 T HN 0.280 nan 8.240 nan 0.000 0.524 534 D N 1.709 122.160 120.400 0.084 0.000 2.423 534 D HA 0.293 4.933 4.640 0.000 0.000 0.238 534 D C -0.117 176.343 176.300 0.266 0.000 1.142 534 D CA 0.193 54.286 54.000 0.154 0.000 0.884 534 D CB 1.069 41.975 40.800 0.177 0.000 1.199 534 D HN 0.381 nan 8.370 nan 0.000 0.438 535 I N 1.023 121.685 120.570 0.153 0.000 2.412 535 I HA 0.208 4.379 4.170 0.000 0.000 0.296 535 I C 1.586 177.498 176.117 -0.342 0.000 0.987 535 I CA -0.515 60.806 61.300 0.035 0.000 1.180 535 I CB 2.056 40.048 38.000 -0.013 0.000 1.340 535 I HN 0.410 nan 8.210 nan 0.000 0.455 536 G N 5.034 113.352 108.800 -0.804 0.000 2.425 536 G HA2 -0.092 3.868 3.960 0.000 0.000 0.213 536 G HA3 -0.092 3.868 3.960 0.000 0.000 0.213 536 G C 0.902 175.421 174.900 -0.634 0.000 1.201 536 G CA -0.159 43.945 45.100 -1.659 0.000 0.799 536 G HN 0.600 nan 8.290 nan 0.000 0.534 537 R N 1.045 121.344 120.500 -0.336 0.000 2.560 537 R HA -0.093 4.247 4.340 0.000 0.000 0.296 537 R C 0.328 176.555 176.300 -0.121 0.000 0.873 537 R CA 1.082 57.084 56.100 -0.162 0.000 1.140 537 R CB -0.129 30.116 30.300 -0.092 0.000 0.875 537 R HN 0.435 nan 8.270 nan 0.000 0.419 538 K N 1.043 121.401 120.400 -0.071 0.000 3.407 538 K HA -0.320 4.000 4.320 0.000 0.000 0.312 538 K C -0.312 176.282 176.600 -0.010 0.000 1.302 538 K CA 1.603 57.873 56.287 -0.027 0.000 0.931 538 K CB -1.262 31.227 32.500 -0.019 0.000 1.257 538 K HN 0.791 nan 8.250 nan 0.000 0.454 539 N N 1.010 119.688 118.700 -0.037 0.000 3.091 539 N HA 0.078 4.819 4.740 0.000 0.000 0.255 539 N C 0.347 175.973 175.510 0.193 0.000 1.204 539 N CA 0.251 53.340 53.050 0.064 0.000 0.990 539 N CB 0.514 38.991 38.487 -0.017 0.000 1.260 539 N HN 0.277 nan 8.380 nan 0.000 0.502 540 T N -1.520 113.126 114.554 0.153 0.000 3.085 540 T HA 0.296 4.647 4.350 0.000 0.000 0.264 540 T C 0.628 175.334 174.700 0.009 0.000 1.019 540 T CA -0.334 61.872 62.100 0.178 0.000 0.910 540 T CB 0.228 69.174 68.868 0.130 0.000 1.059 540 T HN 0.211 nan 8.240 nan 0.000 0.542 541 R N 1.227 121.739 120.500 0.019 0.000 2.486 541 R HA 0.728 5.069 4.340 0.000 0.000 0.286 541 R C -0.351 175.881 176.300 -0.113 0.000 0.999 541 R CA -0.597 55.469 56.100 -0.057 0.000 0.993 541 R CB 1.878 32.182 30.300 0.006 0.000 1.084 541 R HN 0.323 nan 8.270 nan 0.000 0.487 542 V N -1.117 118.673 119.914 -0.207 0.000 3.202 542 V HA 0.686 4.807 4.120 0.000 0.000 0.306 542 V C -1.095 174.893 176.094 -0.176 0.000 1.283 542 V CA -1.187 60.975 62.300 -0.229 0.000 1.065 542 V CB 2.504 34.007 31.823 -0.535 0.000 1.079 542 V HN 0.723 nan 8.190 nan 0.000 0.448 543 R N 0.540 120.933 120.500 -0.179 0.000 2.673 543 R HA 0.697 5.037 4.340 0.000 0.000 0.281 543 R C -1.513 174.593 176.300 -0.325 0.000 0.991 543 R CA -0.790 55.190 56.100 -0.201 0.000 0.896 543 R CB 2.374 32.582 30.300 -0.154 0.000 1.201 543 R HN 0.761 nan 8.270 nan 0.000 0.457 544 L N 2.705 123.706 121.223 -0.370 0.000 2.319 544 L HA 0.354 4.695 4.340 0.000 0.000 0.280 544 L C -0.517 175.800 176.870 -0.922 0.000 1.099 544 L CA -0.618 53.846 54.840 -0.625 0.000 0.828 544 L CB 1.330 43.095 42.059 -0.491 0.000 1.150 544 L HN 0.269 nan 8.230 nan 0.000 0.442 545 V N 4.368 123.583 119.914 -1.165 0.000 2.357 545 V HA 0.395 4.515 4.120 0.000 0.000 0.284 545 V C -0.352 175.129 176.094 -1.022 0.000 1.018 545 V CA -0.470 61.167 62.300 -1.105 0.000 0.841 545 V CB 1.021 31.896 31.823 -1.580 0.000 0.991 545 V HN 0.349 nan 8.190 nan 0.000 0.437 546 F N 4.452 124.277 119.950 -0.210 0.000 2.450 546 F HA 0.882 5.409 4.527 0.000 0.000 0.332 546 F C 0.446 176.209 175.800 -0.061 0.000 1.093 546 F CA -0.778 57.154 58.000 -0.114 0.000 1.003 546 F CB 1.728 40.670 39.000 -0.097 0.000 1.151 546 F HN 0.564 nan 8.300 nan 0.000 0.474 547 R N 0.523 121.100 120.500 0.128 0.000 2.692 547 R HA 0.912 5.252 4.340 0.000 0.000 0.269 547 R C -2.474 173.757 176.300 -0.114 0.000 1.030 547 R CA -1.027 55.081 56.100 0.013 0.000 0.882 547 R CB 2.127 32.443 30.300 0.026 0.000 1.250 547 R HN 0.590 nan 8.270 nan 0.000 0.465 548 V N 1.084 120.861 119.914 -0.228 0.000 3.012 548 V HA 0.495 4.615 4.120 0.000 0.000 0.307 548 V C -1.640 174.223 176.094 -0.386 0.000 1.166 548 V CA -0.664 61.460 62.300 -0.292 0.000 0.974 548 V CB 2.482 34.191 31.823 -0.189 0.000 1.040 548 V HN 0.909 nan 8.190 nan 0.000 0.428 549 H N 6.132 125.186 119.070 -0.027 0.000 2.551 549 H HA 0.516 5.072 4.556 0.000 0.000 0.321 549 H C -0.480 174.816 175.328 -0.053 0.000 1.028 549 H CA -0.372 55.668 56.048 -0.013 0.000 1.215 549 H CB 1.495 31.263 29.762 0.009 0.000 1.414 549 H HN 0.544 nan 8.280 nan 0.000 0.480 550 I N 6.322 126.920 120.570 0.046 0.000 2.291 550 I HA 0.148 4.318 4.170 0.000 0.000 0.290 550 I C -2.112 174.057 176.117 0.087 0.000 1.050 550 I CA -1.840 59.438 61.300 -0.036 0.000 1.245 550 I CB 1.411 39.263 38.000 -0.248 0.000 1.405 550 I HN 0.211 nan 8.210 nan 0.000 0.478 551 P HA 0.172 nan 4.420 nan 0.000 0.280 551 P C -0.708 176.678 177.300 0.144 0.000 1.300 551 P CA -0.196 62.972 63.100 0.113 0.000 0.785 551 P CB 0.625 32.379 31.700 0.091 0.000 0.874 552 E N 1.569 121.860 120.200 0.152 0.000 2.200 552 E HA 0.095 4.445 4.350 0.000 0.000 0.283 552 E C 1.164 177.826 176.600 0.103 0.000 1.015 552 E CA -0.317 56.178 56.400 0.159 0.000 0.819 552 E CB 0.774 30.580 29.700 0.176 0.000 1.081 552 E HN 0.397 nan 8.360 nan 0.000 0.397 553 S N 1.240 116.992 115.700 0.088 0.000 2.484 553 S HA -0.204 4.266 4.470 0.000 0.000 0.250 553 S C 1.443 176.073 174.600 0.050 0.000 0.995 553 S CA 1.181 59.417 58.200 0.059 0.000 0.967 553 S CB -0.361 62.867 63.200 0.046 0.000 0.752 553 S HN 0.450 nan 8.310 nan 0.000 0.517 554 S N 0.110 115.845 115.700 0.057 0.000 2.743 554 S HA 0.561 5.031 4.470 0.000 0.000 0.230 554 S C 1.520 176.147 174.600 0.045 0.000 0.950 554 S CA 0.059 58.286 58.200 0.046 0.000 0.976 554 S CB -0.488 62.739 63.200 0.046 0.000 0.779 554 S HN 1.107 nan 8.310 nan 0.000 0.487 555 G N 2.126 110.954 108.800 0.047 0.000 2.579 555 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 555 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 555 G C 0.233 175.161 174.900 0.048 0.000 1.201 555 G CA -0.027 45.098 45.100 0.041 0.000 0.710 555 G HN 0.838 nan 8.290 nan 0.000 0.516 556 R N 0.908 121.443 120.500 0.058 0.000 2.560 556 R HA 0.730 5.070 4.340 0.000 0.000 0.270 556 R C -0.357 175.998 176.300 0.091 0.000 1.074 556 R CA -0.663 55.478 56.100 0.068 0.000 1.140 556 R CB 0.248 30.590 30.300 0.070 0.000 1.073 556 R HN 0.357 nan 8.270 nan 0.000 0.527 557 I N 0.850 121.476 120.570 0.093 0.000 2.406 557 I HA 0.264 4.434 4.170 0.000 0.000 0.290 557 I C -0.647 175.564 176.117 0.157 0.000 0.999 557 I CA -1.070 60.300 61.300 0.117 0.000 1.124 557 I CB 2.009 40.057 38.000 0.081 0.000 1.289 557 I HN 0.345 nan 8.210 nan 0.000 0.441 558 V N 4.719 124.752 119.914 0.198 0.000 2.432 558 V HA 0.346 4.466 4.120 0.000 0.000 0.271 558 V C 0.271 176.491 176.094 0.211 0.000 1.046 558 V CA -0.255 62.182 62.300 0.229 0.000 0.945 558 V CB 0.788 32.832 31.823 0.368 0.000 0.992 558 V HN 0.790 nan 8.190 nan 0.000 0.471 559 S N 6.670 122.510 115.700 0.233 0.000 2.438 559 S HA 0.685 5.155 4.470 0.000 0.000 0.316 559 S C -0.314 174.383 174.600 0.161 0.000 1.084 559 S CA -0.492 57.869 58.200 0.267 0.000 1.107 559 S CB 0.694 64.148 63.200 0.423 0.000 0.981 559 S HN 0.502 nan 8.310 nan 0.000 0.466 560 L N 2.699 123.966 121.223 0.073 0.000 2.304 560 L HA 0.705 5.045 4.340 0.000 0.000 0.268 560 L C -0.162 176.735 176.870 0.045 0.000 1.010 560 L CA -0.759 54.122 54.840 0.069 0.000 0.813 560 L CB 1.646 43.739 42.059 0.057 0.000 1.315 560 L HN 0.565 nan 8.230 nan 0.000 0.445 561 Q N 0.373 120.215 119.800 0.070 0.000 2.386 561 Q HA 0.654 4.994 4.340 0.000 0.000 0.274 561 Q C -1.585 174.464 176.000 0.081 0.000 1.011 561 Q CA -0.389 55.462 55.803 0.080 0.000 0.867 561 Q CB 2.641 31.444 28.738 0.108 0.000 1.409 561 Q HN 0.835 nan 8.270 nan 0.000 0.395 562 T N 0.503 115.116 114.554 0.099 0.000 2.952 562 T HA 0.824 5.174 4.350 0.000 0.000 0.305 562 T C -1.223 173.533 174.700 0.094 0.000 1.064 562 T CA -0.172 61.991 62.100 0.105 0.000 1.008 562 T CB 1.517 70.462 68.868 0.128 0.000 1.078 562 T HN 0.690 nan 8.240 nan 0.000 0.459 563 A N 2.191 125.032 122.820 0.036 0.000 2.330 563 A HA 0.852 5.172 4.320 0.000 0.000 0.327 563 A C 0.799 178.391 177.584 0.013 0.000 1.155 563 A CA -0.005 52.004 52.037 -0.048 0.000 0.803 563 A CB 0.544 19.498 19.000 -0.077 0.000 1.208 563 A HN 1.619 nan 8.150 nan 0.000 0.477 564 S N 2.388 118.086 115.700 -0.003 0.000 2.640 564 S HA 0.222 4.692 4.470 0.000 0.000 0.262 564 S C 0.198 174.798 174.600 -0.001 0.000 1.232 564 S CA -0.443 57.789 58.200 0.052 0.000 0.988 564 S CB -0.064 63.187 63.200 0.084 0.000 1.034 564 S HN 0.753 nan 8.310 nan 0.000 0.569 565 N N 2.112 120.818 118.700 0.010 0.000 2.467 565 N HA 0.290 5.030 4.740 0.000 0.000 0.262 565 N C -2.481 173.017 175.510 -0.021 0.000 1.234 565 N CA -1.329 51.720 53.050 -0.002 0.000 0.952 565 N CB 0.236 38.728 38.487 0.009 0.000 1.158 565 N HN 0.556 nan 8.380 nan 0.000 0.463 566 P HA 0.083 nan 4.420 nan 0.000 0.269 566 P C -0.785 176.495 177.300 -0.033 0.000 1.215 566 P CA 0.531 63.610 63.100 -0.034 0.000 0.780 566 P CB 0.913 32.603 31.700 -0.016 0.000 0.898 567 I N 0.553 121.085 120.570 -0.064 0.000 2.545 567 I HA 0.266 4.436 4.170 0.000 0.000 0.292 567 I C 0.233 176.300 176.117 -0.083 0.000 1.040 567 I CA -0.997 60.266 61.300 -0.061 0.000 1.068 567 I CB 2.215 40.152 38.000 -0.105 0.000 1.251 567 I HN 0.248 nan 8.210 nan 0.000 0.424 568 E N 4.132 124.311 120.200 -0.034 0.000 2.167 568 E HA 0.258 4.608 4.350 0.000 0.000 0.284 568 E C -0.384 176.126 176.600 -0.149 0.000 1.016 568 E CA -0.304 56.080 56.400 -0.028 0.000 0.817 568 E CB 1.091 30.866 29.700 0.126 0.000 1.080 568 E HN 0.656 nan 8.360 nan 0.000 0.397 569 C N 3.215 122.417 119.300 -0.163 0.000 2.791 569 C HA 0.208 4.668 4.460 0.000 0.000 0.270 569 C C 0.653 175.608 174.990 -0.058 0.000 1.257 569 C CA 0.256 59.170 59.018 -0.173 0.000 1.699 569 C CB -1.299 26.256 27.740 -0.309 0.000 1.904 569 C HN 0.714 nan 8.230 nan 0.000 0.603 570 S N 1.396 117.103 115.700 0.012 0.000 2.513 570 S HA 0.259 4.730 4.470 0.000 0.000 0.276 570 S C -0.315 174.347 174.600 0.104 0.000 1.254 570 S CA -0.237 58.011 58.200 0.080 0.000 1.053 570 S CB 0.547 63.805 63.200 0.097 0.000 0.958 570 S HN 0.625 nan 8.310 nan 0.000 0.491 571 Q N 3.602 123.463 119.800 0.101 0.000 2.263 571 Q HA 0.002 4.342 4.340 0.000 0.000 0.289 571 Q C 0.053 176.150 176.000 0.161 0.000 1.061 571 Q CA -0.206 55.681 55.803 0.141 0.000 0.927 571 Q CB 0.395 29.187 28.738 0.090 0.000 1.154 571 Q HN 0.812 nan 8.270 nan 0.000 0.378 572 R N 3.278 123.905 120.500 0.212 0.000 2.216 572 R HA 0.228 4.568 4.340 0.000 0.000 0.332 572 R C -0.065 176.264 176.300 0.049 0.000 1.056 572 R CA -0.402 55.745 56.100 0.078 0.000 0.901 572 R CB 1.036 31.297 30.300 -0.065 0.000 1.039 572 R HN 0.575 nan 8.270 nan 0.000 0.456 573 S N 2.305 118.026 115.700 0.035 0.000 2.348 573 S HA -0.001 4.469 4.470 0.000 0.000 0.219 573 S C 1.034 175.648 174.600 0.023 0.000 1.033 573 S CA 0.957 59.171 58.200 0.024 0.000 0.974 573 S CB 0.051 63.258 63.200 0.011 0.000 0.868 573 S HN 0.827 nan 8.310 nan 0.000 0.459 574 A N -0.080 122.751 122.820 0.017 0.000 2.271 574 A HA 0.635 4.955 4.320 0.000 0.000 0.288 574 A C 0.330 177.952 177.584 0.064 0.000 1.094 574 A CA -0.010 52.042 52.037 0.026 0.000 0.828 574 A CB 0.443 19.441 19.000 -0.003 0.000 1.091 574 A HN 0.544 nan 8.150 nan 0.000 0.493 575 H N -0.906 118.145 119.070 -0.031 0.000 4.318 575 H HA 0.175 4.732 4.556 0.000 0.000 0.111 575 H C 0.327 175.641 175.328 -0.024 0.000 1.240 575 H CA 0.617 56.645 56.048 -0.034 0.000 0.981 575 H CB 0.196 29.939 29.762 -0.031 0.000 1.138 575 H HN 0.629 nan 8.280 nan 0.000 0.180 576 E N 2.702 122.957 120.200 0.092 0.000 2.364 576 E HA 0.238 4.588 4.350 0.000 0.000 0.270 576 E C -0.761 175.858 176.600 0.032 0.000 1.398 576 E CA -0.142 56.278 56.400 0.033 0.000 1.721 576 E CB 0.085 29.850 29.700 0.108 0.000 1.525 576 E HN 0.264 nan 8.360 nan 0.000 0.446 577 L N 2.191 123.421 121.223 0.012 0.000 2.325 577 L HA 0.495 4.835 4.340 0.000 0.000 0.279 577 L C -2.085 174.813 176.870 0.046 0.000 1.054 577 L CA -2.390 52.465 54.840 0.025 0.000 0.804 577 L CB 1.380 43.445 42.059 0.010 0.000 1.200 577 L HN 0.167 nan 8.230 nan 0.000 0.436 578 P HA 0.343 nan 4.420 nan 0.000 0.294 578 P C -1.487 175.946 177.300 0.223 0.000 1.294 578 P CA -0.569 62.666 63.100 0.224 0.000 0.827 578 P CB 1.638 33.530 31.700 0.320 0.000 0.992 579 M N 1.391 121.142 119.600 0.252 0.000 2.271 579 M HA 0.404 4.884 4.480 0.000 0.000 0.285 579 M C -1.156 175.275 176.300 0.218 0.000 1.059 579 M CA -1.198 54.208 55.300 0.176 0.000 0.940 579 M CB 1.823 34.454 32.600 0.050 0.000 1.636 579 M HN -0.158 nan 8.290 nan 0.000 0.460 580 V N 3.429 123.485 119.914 0.236 0.000 2.637 580 V HA 0.100 4.220 4.120 0.000 0.000 0.296 580 V C 1.059 177.213 176.094 0.099 0.000 1.046 580 V CA 0.357 62.801 62.300 0.240 0.000 1.066 580 V CB 0.557 32.486 31.823 0.176 0.000 0.968 580 V HN 1.088 nan 8.190 nan 0.000 0.483 581 E N 3.531 123.779 120.200 0.081 0.000 2.500 581 E HA 0.265 4.615 4.350 0.000 0.000 0.217 581 E C 0.256 176.887 176.600 0.051 0.000 0.848 581 E CA -0.398 56.023 56.400 0.036 0.000 1.217 581 E CB 0.903 30.601 29.700 -0.003 0.000 1.217 581 E HN 0.592 nan 8.360 nan 0.000 0.573 582 R N 1.375 121.923 120.500 0.080 0.000 2.510 582 R HA 0.317 4.657 4.340 0.000 0.000 0.287 582 R C -0.597 175.781 176.300 0.129 0.000 1.084 582 R CA -0.296 55.857 56.100 0.088 0.000 0.934 582 R CB 2.327 32.663 30.300 0.060 0.000 1.201 582 R HN 0.037 nan 8.270 nan 0.000 0.431 583 Q N 0.487 120.377 119.800 0.149 0.000 2.214 583 Q HA 0.143 4.483 4.340 0.000 0.000 0.168 583 Q C 0.022 176.108 176.000 0.144 0.000 1.047 583 Q CA -0.132 55.788 55.803 0.195 0.000 1.102 583 Q CB 0.627 29.524 28.738 0.265 0.000 1.458 583 Q HN 0.600 nan 8.270 nan 0.000 0.561 584 D N -2.189 118.301 120.400 0.151 0.000 2.123 584 D HA 0.080 4.721 4.640 0.000 0.000 0.323 584 D C -0.960 175.417 176.300 0.129 0.000 1.075 584 D CA 0.361 54.435 54.000 0.123 0.000 0.892 584 D CB 1.102 41.974 40.800 0.119 0.000 1.716 584 D HN 0.372 nan 8.370 nan 0.000 0.531 585 T N 0.127 114.786 114.554 0.174 0.000 2.933 585 T HA 0.385 4.736 4.350 0.000 0.000 0.305 585 T C -1.046 173.826 174.700 0.285 0.000 1.092 585 T CA -0.541 61.675 62.100 0.195 0.000 1.008 585 T CB 1.876 70.884 68.868 0.233 0.000 1.102 585 T HN 0.100 nan 8.240 nan 0.000 0.469 586 D N -0.534 119.945 120.400 0.133 0.000 2.520 586 D HA 0.199 4.839 4.640 0.000 0.000 0.223 586 D C 0.438 176.409 176.300 -0.550 0.000 1.186 586 D CA -0.298 53.731 54.000 0.049 0.000 0.821 586 D CB 0.285 41.133 40.800 0.080 0.000 1.072 586 D HN 0.515 nan 8.370 nan 0.000 0.518 587 S N -1.254 114.081 115.700 -0.609 0.000 2.625 587 S HA 0.750 5.220 4.470 0.000 0.000 0.271 587 S C -0.943 173.434 174.600 -0.371 0.000 1.161 587 S CA -0.572 57.201 58.200 -0.712 0.000 0.820 587 S CB 2.090 65.192 63.200 -0.164 0.000 1.137 587 S HN 0.645 nan 8.310 nan 0.000 0.470 588 C N 1.021 120.229 119.300 -0.153 0.000 3.045 588 C HA 0.432 4.892 4.460 0.000 0.000 0.338 588 C C -1.651 173.477 174.990 0.231 0.000 1.267 588 C CA -0.814 58.272 59.018 0.113 0.000 1.177 588 C CB -0.511 27.416 27.740 0.312 0.000 1.380 588 C HN 1.152 nan 8.230 nan 0.000 0.469 589 L N 2.906 124.285 121.223 0.259 0.000 2.453 589 L HA 0.274 4.614 4.340 0.000 0.000 0.261 589 L C 1.896 178.982 176.870 0.361 0.000 1.179 589 L CA 0.237 55.247 54.840 0.284 0.000 0.813 589 L CB 1.029 43.252 42.059 0.273 0.000 1.110 589 L HN 0.838 nan 8.230 nan 0.000 0.466 590 V N -1.072 118.953 119.914 0.186 0.000 2.636 590 V HA -0.345 3.775 4.120 0.000 0.000 0.258 590 V C 1.785 177.827 176.094 -0.087 0.000 1.092 590 V CA 1.646 63.940 62.300 -0.011 0.000 1.110 590 V CB -1.475 30.223 31.823 -0.209 0.000 0.685 590 V HN 0.732 nan 8.190 nan 0.000 0.481 591 Y N 2.165 122.519 120.300 0.090 0.000 2.293 591 Y HA 0.326 4.876 4.550 0.000 0.000 0.291 591 Y C 2.184 178.134 175.900 0.082 0.000 1.137 591 Y CA 1.243 59.375 58.100 0.054 0.000 1.202 591 Y CB -0.680 37.803 38.460 0.039 0.000 0.990 591 Y HN 0.610 nan 8.280 nan 0.000 0.537 592 G N -0.540 108.450 108.800 0.316 0.000 2.552 592 G HA2 -0.078 3.882 3.960 0.000 0.000 0.265 592 G HA3 -0.078 3.882 3.960 0.000 0.000 0.265 592 G C 0.993 175.988 174.900 0.157 0.000 1.234 592 G CA 0.161 45.406 45.100 0.242 0.000 0.944 592 G HN 1.209 nan 8.290 nan 0.000 0.568 593 G N -1.586 107.264 108.800 0.084 0.000 2.225 593 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 593 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 593 G C 0.529 175.454 174.900 0.043 0.000 0.988 593 G CA 1.630 46.761 45.100 0.052 0.000 0.625 593 G HN 1.427 nan 8.290 nan 0.000 0.527 594 Q N 0.609 120.447 119.800 0.064 0.000 2.299 594 Q HA 0.516 4.856 4.340 0.000 0.000 0.246 594 Q C 0.368 176.396 176.000 0.046 0.000 0.935 594 Q CA -0.335 55.507 55.803 0.064 0.000 0.887 594 Q CB 0.485 29.284 28.738 0.103 0.000 1.223 594 Q HN 0.499 nan 8.270 nan 0.000 0.439 595 Q N 3.696 123.527 119.800 0.051 0.000 2.256 595 Q HA 0.360 4.700 4.340 0.000 0.000 0.254 595 Q C -1.357 174.695 176.000 0.087 0.000 0.916 595 Q CA -0.337 55.502 55.803 0.061 0.000 0.932 595 Q CB 1.072 29.849 28.738 0.066 0.000 1.207 595 Q HN 0.718 nan 8.270 nan 0.000 0.426 596 M N 5.585 125.230 119.600 0.075 0.000 2.243 596 M HA 0.446 4.926 4.480 0.000 0.000 0.324 596 M C -1.613 174.742 176.300 0.092 0.000 1.031 596 M CA -0.573 54.772 55.300 0.075 0.000 0.949 596 M CB 1.082 33.680 32.600 -0.003 0.000 1.615 596 M HN 0.659 nan 8.290 nan 0.000 0.430 597 I N 4.962 125.605 120.570 0.122 0.000 2.428 597 I HA 0.295 4.465 4.170 0.000 0.000 0.289 597 I C -1.074 175.066 176.117 0.038 0.000 1.019 597 I CA -0.664 60.687 61.300 0.085 0.000 1.351 597 I CB 1.382 39.466 38.000 0.139 0.000 1.412 597 I HN 0.592 nan 8.210 nan 0.000 0.513 598 L N 6.328 127.538 121.223 -0.020 0.000 2.406 598 L HA 0.449 4.789 4.340 0.000 0.000 0.272 598 L C -0.270 176.688 176.870 0.148 0.000 0.980 598 L CA -0.131 54.758 54.840 0.082 0.000 0.831 598 L CB 1.969 44.069 42.059 0.068 0.000 1.253 598 L HN 0.624 nan 8.230 nan 0.000 0.406 599 T N 0.887 115.534 114.554 0.156 0.000 2.792 599 T HA 0.953 5.304 4.350 0.000 0.000 0.280 599 T C 0.017 174.748 174.700 0.052 0.000 0.990 599 T CA -0.144 62.012 62.100 0.093 0.000 0.960 599 T CB 1.879 70.749 68.868 0.003 0.000 0.939 599 T HN 0.767 nan 8.240 nan 0.000 0.439 600 G N 1.431 110.055 108.800 -0.295 0.000 2.894 600 G HA2 0.566 4.527 3.960 0.000 0.000 0.164 600 G HA3 0.566 4.527 3.960 0.000 0.000 0.164 600 G C -1.712 172.660 174.900 -0.881 0.000 1.180 600 G CA -0.641 44.170 45.100 -0.483 0.000 0.997 600 G HN 0.826 nan 8.290 nan 0.000 0.572 601 Q N -0.467 118.824 119.800 -0.847 0.000 2.423 601 Q HA 0.557 4.897 4.340 0.000 0.000 0.278 601 Q C -0.048 175.731 176.000 -0.368 0.000 1.097 601 Q CA -0.264 55.212 55.803 -0.544 0.000 0.809 601 Q CB 1.413 30.007 28.738 -0.239 0.000 1.391 601 Q HN 0.687 nan 8.270 nan 0.000 0.428 602 N N 2.188 120.774 118.700 -0.191 0.000 2.738 602 N HA -0.196 4.544 4.740 0.000 0.000 0.249 602 N C -1.672 174.013 175.510 0.290 0.000 1.047 602 N CA 0.706 53.775 53.050 0.031 0.000 0.707 602 N CB -1.250 37.267 38.487 0.050 0.000 0.937 602 N HN 0.610 nan 8.380 nan 0.000 0.545 603 F N 0.679 120.619 119.950 -0.017 0.000 2.375 603 F HA 0.187 4.714 4.527 0.000 0.000 0.362 603 F C 1.493 177.288 175.800 -0.008 0.000 1.129 603 F CA -0.870 57.123 58.000 -0.013 0.000 1.154 603 F CB 0.770 39.755 39.000 -0.026 0.000 1.205 603 F HN -0.092 nan 8.300 nan 0.000 0.513 604 T N 0.609 115.263 114.554 0.167 0.000 2.810 604 T HA -0.008 4.342 4.350 0.000 0.000 0.277 604 T C 1.350 176.091 174.700 0.068 0.000 0.973 604 T CA -0.400 61.755 62.100 0.093 0.000 0.949 604 T CB 1.331 70.238 68.868 0.065 0.000 1.075 604 T HN 0.646 nan 8.240 nan 0.000 0.537 605 S N -0.124 115.606 115.700 0.050 0.000 2.515 605 S HA -0.067 4.404 4.470 0.000 0.000 0.231 605 S C 0.893 175.510 174.600 0.028 0.000 0.987 605 S CA 0.526 58.750 58.200 0.040 0.000 0.936 605 S CB -0.467 62.754 63.200 0.035 0.000 0.766 605 S HN 0.843 nan 8.310 nan 0.000 0.528 606 E N 0.867 121.082 120.200 0.025 0.000 3.167 606 E HA 0.410 4.760 4.350 0.000 0.000 0.210 606 E C -0.840 175.763 176.600 0.005 0.000 1.004 606 E CA -0.476 55.932 56.400 0.014 0.000 1.256 606 E CB 0.465 30.174 29.700 0.015 0.000 1.193 606 E HN 0.107 nan 8.360 nan 0.000 0.448 607 S N 1.252 116.948 115.700 -0.008 0.000 2.537 607 S HA 0.340 4.810 4.470 0.000 0.000 0.275 607 S C -0.205 174.361 174.600 -0.056 0.000 1.272 607 S CA -0.638 57.535 58.200 -0.045 0.000 1.050 607 S CB 0.861 63.996 63.200 -0.108 0.000 0.961 607 S HN 0.166 nan 8.310 nan 0.000 0.496 608 K N 1.517 121.889 120.400 -0.047 0.000 2.340 608 K HA 0.642 4.962 4.320 0.000 0.000 0.244 608 K C -1.165 175.410 176.600 -0.041 0.000 0.973 608 K CA -0.787 55.480 56.287 -0.034 0.000 0.828 608 K CB 1.915 34.414 32.500 -0.003 0.000 1.226 608 K HN 0.359 nan 8.250 nan 0.000 0.437 609 V N 1.674 121.560 119.914 -0.046 0.000 2.444 609 V HA 0.396 4.516 4.120 0.000 0.000 0.294 609 V C -0.665 175.380 176.094 -0.081 0.000 1.022 609 V CA -0.936 61.326 62.300 -0.063 0.000 0.850 609 V CB 1.898 33.682 31.823 -0.064 0.000 0.992 609 V HN 0.395 nan 8.190 nan 0.000 0.426 610 V N 5.300 125.051 119.914 -0.271 0.000 2.487 610 V HA 0.520 4.641 4.120 0.000 0.000 0.298 610 V C -0.643 175.124 176.094 -0.546 0.000 1.028 610 V CA -0.583 61.490 62.300 -0.378 0.000 0.860 610 V CB 1.624 33.175 31.823 -0.452 0.000 0.991 610 V HN 0.628 nan 8.190 nan 0.000 0.427 611 F N 3.089 122.767 119.950 -0.454 0.000 2.394 611 F HA 0.676 5.203 4.527 0.000 0.000 0.340 611 F C 0.813 176.305 175.800 -0.513 0.000 1.105 611 F CA -0.199 57.590 58.000 -0.352 0.000 1.124 611 F CB 1.926 40.789 39.000 -0.228 0.000 1.145 611 F HN 0.600 nan 8.300 nan 0.000 0.505 612 T N 0.046 114.537 114.554 -0.105 0.000 2.903 612 T HA 0.549 4.899 4.350 0.000 0.000 0.299 612 T C -1.169 173.713 174.700 0.302 0.000 1.093 612 T CA -0.932 61.157 62.100 -0.018 0.000 1.002 612 T CB 2.189 71.061 68.868 0.006 0.000 1.127 612 T HN 0.608 nan 8.240 nan 0.000 0.488 613 E N 1.029 121.470 120.200 0.402 0.000 2.256 613 E HA 0.452 4.802 4.350 0.000 0.000 0.268 613 E C -0.892 175.878 176.600 0.285 0.000 0.877 613 E CA -0.716 55.950 56.400 0.443 0.000 0.757 613 E CB 1.834 31.916 29.700 0.635 0.000 1.183 613 E HN 0.614 nan 8.360 nan 0.000 0.418 614 K N 0.920 121.450 120.400 0.218 0.000 2.400 614 K HA 0.576 4.896 4.320 0.000 0.000 0.249 614 K C -0.428 176.253 176.600 0.134 0.000 1.069 614 K CA -0.698 55.682 56.287 0.155 0.000 0.965 614 K CB 1.569 34.142 32.500 0.122 0.000 1.365 614 K HN 0.360 nan 8.250 nan 0.000 0.539 615 T N -0.745 113.869 114.554 0.099 0.000 2.926 615 T HA 0.074 4.424 4.350 0.000 0.000 0.289 615 T C 0.868 175.607 174.700 0.066 0.000 1.054 615 T CA -0.589 61.559 62.100 0.080 0.000 1.015 615 T CB 1.612 70.519 68.868 0.066 0.000 1.167 615 T HN 0.604 nan 8.240 nan 0.000 0.526 616 T N 0.094 114.680 114.554 0.053 0.000 3.051 616 T HA -0.101 4.250 4.350 0.000 0.000 0.269 616 T C 0.975 175.698 174.700 0.038 0.000 1.127 616 T CA 1.104 63.230 62.100 0.043 0.000 1.107 616 T CB -0.346 68.543 68.868 0.034 0.000 0.898 616 T HN 0.491 nan 8.240 nan 0.000 0.517 617 D N 0.191 120.614 120.400 0.039 0.000 2.388 617 D HA 0.215 4.855 4.640 0.000 0.000 0.221 617 D C 1.112 177.433 176.300 0.036 0.000 1.133 617 D CA 0.511 54.531 54.000 0.033 0.000 0.831 617 D CB -0.495 40.322 40.800 0.029 0.000 0.962 617 D HN 0.516 nan 8.370 nan 0.000 0.502 618 G N 1.834 110.661 108.800 0.044 0.000 2.272 618 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 618 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 618 G C -0.045 174.887 174.900 0.052 0.000 1.067 618 G CA -0.116 45.013 45.100 0.047 0.000 0.902 618 G HN 0.226 nan 8.290 nan 0.000 0.500 619 Q N -0.415 119.423 119.800 0.063 0.000 2.331 619 Q HA 0.431 4.771 4.340 0.000 0.000 0.257 619 Q C 0.404 176.457 176.000 0.089 0.000 0.957 619 Q CA -0.726 55.117 55.803 0.066 0.000 0.923 619 Q CB 1.569 30.343 28.738 0.059 0.000 1.212 619 Q HN 0.549 nan 8.270 nan 0.000 0.443 620 Q N 3.374 123.223 119.800 0.082 0.000 2.580 620 Q HA 0.033 4.373 4.340 0.000 0.000 0.232 620 Q C 0.482 176.549 176.000 0.113 0.000 1.326 620 Q CA 0.384 56.246 55.803 0.098 0.000 0.887 620 Q CB -0.479 28.303 28.738 0.073 0.000 1.617 620 Q HN 0.760 nan 8.270 nan 0.000 0.554 621 I N -0.496 120.167 120.570 0.155 0.000 3.860 621 I HA 0.417 4.587 4.170 0.000 0.000 0.319 621 I C -0.185 176.095 176.117 0.273 0.000 1.279 621 I CA -0.308 61.092 61.300 0.168 0.000 1.220 621 I CB 0.147 38.232 38.000 0.142 0.000 1.027 621 I HN 0.423 nan 8.210 nan 0.000 0.428 622 W N 2.228 123.559 121.300 0.052 0.000 3.624 622 W HA 0.550 5.210 4.660 0.000 0.000 0.312 622 W C -1.550 175.010 176.519 0.069 0.000 1.203 622 W CA -0.834 56.536 57.345 0.041 0.000 1.225 622 W CB 1.212 30.694 29.460 0.037 0.000 1.321 622 W HN 0.026 nan 8.180 nan 0.000 0.506 623 E N 5.054 124.956 120.200 -0.498 0.000 2.317 623 E HA 0.752 5.102 4.350 0.000 0.000 0.270 623 E C -1.711 174.406 176.600 -0.805 0.000 0.885 623 E CA -1.022 55.048 56.400 -0.550 0.000 0.760 623 E CB 1.932 31.508 29.700 -0.206 0.000 1.227 623 E HN 0.418 nan 8.360 nan 0.000 0.434 624 M N 3.089 122.278 119.600 -0.685 0.000 2.362 624 M HA 0.181 4.661 4.480 0.000 0.000 0.242 624 M C -2.005 174.137 176.300 -0.263 0.000 0.995 624 M CA -0.150 54.868 55.300 -0.470 0.000 0.904 624 M CB 1.685 33.931 32.600 -0.590 0.000 2.202 624 M HN 0.518 nan 8.290 nan 0.000 0.464 625 E N 2.924 123.036 120.200 -0.147 0.000 2.338 625 E HA 0.677 5.028 4.350 0.000 0.000 0.272 625 E C -0.909 175.655 176.600 -0.061 0.000 1.029 625 E CA -0.092 56.258 56.400 -0.084 0.000 0.872 625 E CB 0.965 30.631 29.700 -0.056 0.000 1.015 625 E HN 0.781 nan 8.360 nan 0.000 0.417 626 A N 3.491 126.297 122.820 -0.023 0.000 2.301 626 A HA 0.298 4.618 4.320 0.000 0.000 0.312 626 A C 0.024 177.590 177.584 -0.031 0.000 1.182 626 A CA -0.465 51.545 52.037 -0.044 0.000 0.826 626 A CB 1.124 20.120 19.000 -0.006 0.000 1.134 626 A HN 0.700 nan 8.150 nan 0.000 0.501 627 T N 0.362 114.895 114.554 -0.035 0.000 2.870 627 T HA 0.418 4.768 4.350 0.000 0.000 0.300 627 T C -0.036 174.660 174.700 -0.007 0.000 0.989 627 T CA 0.190 62.280 62.100 -0.017 0.000 1.139 627 T CB -0.115 68.745 68.868 -0.013 0.000 0.920 627 T HN 1.648 nan 8.240 nan 0.000 0.537 628 V N 0.285 120.201 119.914 0.003 0.000 2.350 628 V HA 0.690 4.811 4.120 0.000 0.000 0.285 628 V C 0.189 176.314 176.094 0.052 0.000 1.014 628 V CA -0.635 61.678 62.300 0.022 0.000 0.831 628 V CB 0.417 32.235 31.823 -0.008 0.000 1.000 628 V HN 1.057 nan 8.190 nan 0.000 0.433 629 D N 3.127 123.582 120.400 0.092 0.000 2.419 629 D HA 0.401 5.041 4.640 0.000 0.000 0.281 629 D C 0.935 177.309 176.300 0.123 0.000 1.398 629 D CA 0.768 54.828 54.000 0.099 0.000 1.047 629 D CB 0.535 41.402 40.800 0.111 0.000 1.115 629 D HN 1.305 nan 8.370 nan 0.000 0.540 630 K N -0.319 120.126 120.400 0.075 0.000 2.358 630 K HA 0.386 4.706 4.320 0.000 0.000 0.197 630 K C 1.927 178.566 176.600 0.064 0.000 1.025 630 K CA 1.160 57.490 56.287 0.071 0.000 1.104 630 K CB -0.847 31.679 32.500 0.043 0.000 0.855 630 K HN 0.725 nan 8.250 nan 0.000 0.531 631 D N 0.358 120.790 120.400 0.053 0.000 2.182 631 D HA 0.188 4.828 4.640 0.000 0.000 0.201 631 D C 1.088 177.416 176.300 0.047 0.000 0.986 631 D CA 1.954 55.977 54.000 0.037 0.000 0.847 631 D CB -0.320 40.492 40.800 0.020 0.000 0.942 631 D HN 0.861 nan 8.370 nan 0.000 0.467 632 K N -2.713 117.732 120.400 0.075 0.000 2.607 632 K HA 0.865 5.185 4.320 0.000 0.000 0.287 632 K C -0.349 176.368 176.600 0.195 0.000 0.996 632 K CA 0.208 56.551 56.287 0.095 0.000 0.876 632 K CB 0.989 33.519 32.500 0.051 0.000 1.496 632 K HN 1.619 nan 8.250 nan 0.000 0.415 633 S N -1.064 114.771 115.700 0.225 0.000 2.712 633 S HA 0.676 5.146 4.470 0.000 0.000 0.279 633 S C 0.033 174.757 174.600 0.207 0.000 1.025 633 S CA 0.380 58.789 58.200 0.347 0.000 0.861 633 S CB -0.557 62.788 63.200 0.241 0.000 1.091 633 S HN 2.146 nan 8.310 nan 0.000 0.457 634 Q N 1.396 121.306 119.800 0.184 0.000 2.316 634 Q HA 0.793 5.133 4.340 0.000 0.000 0.215 634 Q C -1.486 174.544 176.000 0.049 0.000 1.020 634 Q CA -0.524 55.337 55.803 0.097 0.000 0.970 634 Q CB -1.503 27.284 28.738 0.081 0.000 1.187 634 Q HN 0.692 nan 8.270 nan 0.000 0.546 635 P HA -0.207 nan 4.420 nan 0.000 0.217 635 P C 0.112 177.413 177.300 0.002 0.000 0.876 635 P CA 1.506 64.610 63.100 0.007 0.000 1.034 635 P CB 0.084 31.773 31.700 -0.018 0.000 0.655 636 N N 0.372 119.030 118.700 -0.070 0.000 3.250 636 N HA 0.149 4.889 4.740 0.000 0.000 0.307 636 N C -0.354 175.095 175.510 -0.102 0.000 1.355 636 N CA 0.185 53.122 53.050 -0.189 0.000 1.192 636 N CB -0.454 37.802 38.487 -0.386 0.000 1.478 636 N HN 0.258 nan 8.380 nan 0.000 0.543 637 M N 1.283 120.914 119.600 0.052 0.000 2.183 637 M HA 0.368 4.848 4.480 0.000 0.000 0.277 637 M C -2.064 174.121 176.300 -0.191 0.000 0.995 637 M CA -0.512 54.759 55.300 -0.048 0.000 0.969 637 M CB 1.591 34.073 32.600 -0.198 0.000 1.659 637 M HN 0.052 nan 8.290 nan 0.000 0.462 638 L N 4.934 126.065 121.223 -0.153 0.000 2.307 638 L HA 0.560 4.900 4.340 0.000 0.000 0.284 638 L C -1.264 175.370 176.870 -0.394 0.000 1.023 638 L CA -0.460 54.224 54.840 -0.261 0.000 0.810 638 L CB 1.478 43.392 42.059 -0.243 0.000 1.231 638 L HN 0.632 nan 8.230 nan 0.000 0.423 639 F N 2.830 122.790 119.950 0.017 0.000 2.371 639 F HA 0.419 4.946 4.527 0.000 0.000 0.363 639 F C 0.097 175.883 175.800 -0.024 0.000 1.122 639 F CA -0.773 57.230 58.000 0.005 0.000 1.129 639 F CB 1.328 40.335 39.000 0.011 0.000 1.173 639 F HN 0.062 nan 8.300 nan 0.000 0.489 640 V N 2.851 122.825 119.914 0.099 0.000 2.547 640 V HA 0.271 4.391 4.120 0.000 0.000 0.299 640 V C -0.153 175.946 176.094 0.008 0.000 1.040 640 V CA -1.021 61.288 62.300 0.014 0.000 0.913 640 V CB 1.827 33.604 31.823 -0.076 0.000 0.992 640 V HN 0.668 nan 8.190 nan 0.000 0.449 641 E N 3.558 123.745 120.200 -0.022 0.000 2.035 641 E HA 0.349 4.700 4.350 0.000 0.000 0.271 641 E C -0.775 175.748 176.600 -0.129 0.000 0.953 641 E CA -0.792 55.583 56.400 -0.041 0.000 0.777 641 E CB 0.832 30.516 29.700 -0.026 0.000 1.104 641 E HN 0.572 nan 8.360 nan 0.000 0.408 642 I N 7.727 128.199 120.570 -0.163 0.000 2.821 642 I HA -0.058 4.112 4.170 0.000 0.000 0.294 642 I C -1.772 174.183 176.117 -0.271 0.000 1.210 642 I CA -0.650 60.435 61.300 -0.358 0.000 1.430 642 I CB 0.095 37.965 38.000 -0.216 0.000 1.356 642 I HN 0.431 nan 8.210 nan 0.000 0.563 643 P HA 0.091 nan 4.420 nan 0.000 0.276 643 P C -0.680 176.623 177.300 0.005 0.000 1.244 643 P CA -0.662 62.329 63.100 -0.182 0.000 0.801 643 P CB 0.695 32.253 31.700 -0.237 0.000 1.006 644 E N 1.284 121.496 120.200 0.020 0.000 2.316 644 E HA 0.031 4.381 4.350 0.000 0.000 0.275 644 E C -0.939 175.559 176.600 -0.171 0.000 1.029 644 E CA -0.581 55.802 56.400 -0.028 0.000 0.871 644 E CB 0.204 29.898 29.700 -0.012 0.000 1.022 644 E HN 0.314 nan 8.360 nan 0.000 0.418 645 Y N 5.304 125.201 120.300 -0.672 0.000 2.526 645 Y HA -0.030 4.521 4.550 0.000 0.000 0.330 645 Y C 1.598 177.054 175.900 -0.740 0.000 1.156 645 Y CA 0.053 57.515 58.100 -1.064 0.000 1.419 645 Y CB 0.677 38.325 38.460 -1.353 0.000 1.250 645 Y HN 0.649 nan 8.280 nan 0.000 0.540 646 R N 2.435 121.983 120.500 -1.586 0.000 2.165 646 R HA -0.296 4.045 4.340 0.000 0.000 0.254 646 R C -0.139 175.692 176.300 -0.782 0.000 1.153 646 R CA 2.026 57.472 56.100 -1.089 0.000 0.971 646 R CB -0.552 28.952 30.300 -1.327 0.000 0.878 646 R HN 0.569 nan 8.270 nan 0.000 0.449 647 N N 0.787 118.907 118.700 -0.966 0.000 2.564 647 N HA 0.138 4.879 4.740 0.000 0.000 0.248 647 N C -0.524 174.893 175.510 -0.154 0.000 0.986 647 N CA -0.516 52.306 53.050 -0.380 0.000 0.921 647 N CB 1.458 39.797 38.487 -0.246 0.000 1.136 647 N HN 0.177 nan 8.380 nan 0.000 0.509 648 K N 1.267 121.557 120.400 -0.184 0.000 2.504 648 K HA -0.034 4.287 4.320 0.000 0.000 0.195 648 K C -0.036 176.322 176.600 -0.403 0.000 1.036 648 K CA 0.776 56.857 56.287 -0.342 0.000 0.984 648 K CB 0.089 32.278 32.500 -0.518 0.000 0.788 648 K HN 0.603 nan 8.250 nan 0.000 0.488 649 H N 0.615 119.624 119.070 -0.101 0.000 2.520 649 H HA 0.166 4.722 4.556 0.000 0.000 0.284 649 H C 0.345 175.655 175.328 -0.029 0.000 1.037 649 H CA -0.549 55.465 56.048 -0.057 0.000 1.168 649 H CB -0.248 29.483 29.762 -0.052 0.000 1.497 649 H HN 0.193 nan 8.280 nan 0.000 0.547 650 I N -1.544 119.053 120.570 0.045 0.000 2.815 650 I HA 0.046 4.216 4.170 0.000 0.000 0.291 650 I C 0.910 177.038 176.117 0.017 0.000 1.209 650 I CA -0.139 61.187 61.300 0.043 0.000 1.431 650 I CB 0.982 39.006 38.000 0.039 0.000 1.351 650 I HN -0.096 nan 8.210 nan 0.000 0.585 651 R N 2.523 123.034 120.500 0.019 0.000 2.308 651 R HA 0.201 4.541 4.340 0.000 0.000 0.202 651 R C 0.068 176.373 176.300 0.007 0.000 0.898 651 R CA 0.519 56.629 56.100 0.016 0.000 1.046 651 R CB -0.252 30.061 30.300 0.022 0.000 1.026 651 R HN 0.947 nan 8.270 nan 0.000 0.512 652 T N -1.500 113.050 114.554 -0.007 0.000 2.906 652 T HA 0.556 4.906 4.350 0.000 0.000 0.295 652 T C -2.883 171.774 174.700 -0.072 0.000 1.061 652 T CA -2.340 59.746 62.100 -0.023 0.000 1.000 652 T CB 2.867 71.725 68.868 -0.018 0.000 1.103 652 T HN -0.186 nan 8.240 nan 0.000 0.486 653 P HA 0.253 nan 4.420 nan 0.000 0.268 653 P C -0.809 176.354 177.300 -0.229 0.000 1.205 653 P CA -0.299 62.633 63.100 -0.280 0.000 0.771 653 P CB 0.623 32.045 31.700 -0.464 0.000 0.858 654 V N 3.921 123.672 119.914 -0.271 0.000 2.448 654 V HA 0.284 4.404 4.120 0.000 0.000 0.295 654 V C 0.667 176.686 176.094 -0.125 0.000 1.025 654 V CA -0.760 61.424 62.300 -0.193 0.000 0.859 654 V CB 1.548 33.191 31.823 -0.301 0.000 0.988 654 V HN 0.507 nan 8.190 nan 0.000 0.431 655 K N 3.173 123.554 120.400 -0.032 0.000 2.218 655 K HA 0.682 5.002 4.320 0.000 0.000 0.276 655 K C -1.047 175.659 176.600 0.176 0.000 1.022 655 K CA -0.136 56.177 56.287 0.044 0.000 0.946 655 K CB 1.506 34.030 32.500 0.040 0.000 1.000 655 K HN 0.489 nan 8.250 nan 0.000 0.468 656 V N 2.875 122.957 119.914 0.280 0.000 3.206 656 V HA 0.403 4.523 4.120 0.000 0.000 0.305 656 V C -1.630 174.678 176.094 0.357 0.000 1.257 656 V CA -0.902 61.646 62.300 0.412 0.000 1.057 656 V CB 2.697 34.933 31.823 0.688 0.000 1.075 656 V HN 1.061 nan 8.190 nan 0.000 0.443 657 N N 1.437 120.298 118.700 0.269 0.000 2.292 657 N HA 0.836 5.576 4.740 0.000 0.000 0.303 657 N C -1.756 173.680 175.510 -0.124 0.000 1.140 657 N CA -0.461 52.612 53.050 0.038 0.000 0.788 657 N CB 2.229 40.712 38.487 -0.008 0.000 1.361 657 N HN 0.605 nan 8.380 nan 0.000 0.489 658 F N -0.344 119.335 119.950 -0.452 0.000 2.619 658 F HA 0.689 5.216 4.527 0.000 0.000 0.308 658 F C -1.707 173.798 175.800 -0.491 0.000 1.097 658 F CA -1.084 56.412 58.000 -0.840 0.000 0.953 658 F CB 0.747 38.750 39.000 -1.661 0.000 1.287 658 F HN 0.497 nan 8.300 nan 0.000 0.446 659 Y N 0.269 120.480 120.300 -0.148 0.000 2.715 659 Y HA 0.866 5.416 4.550 0.000 0.000 0.331 659 Y C -1.929 173.940 175.900 -0.053 0.000 1.197 659 Y CA -2.358 55.643 58.100 -0.165 0.000 1.079 659 Y CB 0.753 39.107 38.460 -0.176 0.000 1.298 659 Y HN 0.547 nan 8.280 nan 0.000 0.477 660 V N 2.666 122.712 119.914 0.221 0.000 2.513 660 V HA 0.529 4.649 4.120 0.000 0.000 0.299 660 V C -0.364 175.792 176.094 0.103 0.000 1.035 660 V CA -0.769 61.574 62.300 0.071 0.000 0.889 660 V CB 1.468 33.203 31.823 -0.147 0.000 0.988 660 V HN 0.674 nan 8.190 nan 0.000 0.440 661 I N 3.421 124.039 120.570 0.080 0.000 2.509 661 I HA 0.449 4.619 4.170 0.000 0.000 0.293 661 I C 0.607 176.733 176.117 0.015 0.000 1.020 661 I CA -0.312 61.018 61.300 0.050 0.000 1.088 661 I CB 2.135 40.190 38.000 0.092 0.000 1.267 661 I HN 0.673 nan 8.210 nan 0.000 0.430 662 N N 2.581 121.289 118.700 0.013 0.000 2.332 662 N HA 0.230 4.971 4.740 0.000 0.000 0.190 662 N C 0.409 175.927 175.510 0.014 0.000 1.117 662 N CA -0.170 52.891 53.050 0.017 0.000 0.883 662 N CB 1.456 39.964 38.487 0.034 0.000 1.089 662 N HN 0.734 nan 8.380 nan 0.000 0.480 663 G N 0.497 109.301 108.800 0.007 0.000 2.687 663 G HA2 0.147 4.107 3.960 0.000 0.000 0.291 663 G HA3 0.147 4.107 3.960 0.000 0.000 0.291 663 G C -0.033 174.864 174.900 -0.005 0.000 1.420 663 G CA -0.524 44.578 45.100 0.003 0.000 0.796 663 G HN 0.043 nan 8.290 nan 0.000 0.485 664 K N -0.963 119.432 120.400 -0.007 0.000 2.360 664 K HA -0.007 4.313 4.320 0.000 0.000 0.201 664 K C 1.457 178.039 176.600 -0.030 0.000 1.046 664 K CA 1.152 57.431 56.287 -0.014 0.000 0.940 664 K CB 0.160 32.654 32.500 -0.011 0.000 0.748 664 K HN 0.334 nan 8.250 nan 0.000 0.465 665 R N 0.309 120.791 120.500 -0.031 0.000 2.517 665 R HA 0.157 4.498 4.340 0.000 0.000 0.265 665 R C -0.273 175.998 176.300 -0.047 0.000 0.921 665 R CA -0.202 55.872 56.100 -0.043 0.000 1.054 665 R CB 0.716 30.998 30.300 -0.030 0.000 1.340 665 R HN 0.032 nan 8.270 nan 0.000 0.551 666 K N 2.378 122.759 120.400 -0.032 0.000 2.171 666 K HA 0.206 4.526 4.320 0.000 0.000 0.274 666 K C -0.321 176.251 176.600 -0.047 0.000 1.110 666 K CA 0.240 56.513 56.287 -0.023 0.000 0.952 666 K CB 0.604 33.106 32.500 0.003 0.000 1.309 666 K HN -0.079 nan 8.250 nan 0.000 0.414 667 R N 0.828 121.275 120.500 -0.088 0.000 2.670 667 R HA 0.244 4.584 4.340 0.000 0.000 0.289 667 R C 0.157 176.388 176.300 -0.115 0.000 0.965 667 R CA -0.630 55.377 56.100 -0.156 0.000 0.899 667 R CB 1.815 31.920 30.300 -0.324 0.000 1.173 667 R HN 0.571 nan 8.270 nan 0.000 0.456 668 S N 1.375 117.025 115.700 -0.083 0.000 2.632 668 S HA 0.190 4.660 4.470 0.000 0.000 0.267 668 S C 0.085 174.632 174.600 -0.088 0.000 1.193 668 S CA -0.825 57.352 58.200 -0.037 0.000 1.003 668 S CB 0.620 63.837 63.200 0.028 0.000 1.073 668 S HN 0.506 nan 8.310 nan 0.000 0.553 669 Q N 1.704 121.461 119.800 -0.073 0.000 2.299 669 Q HA 0.356 4.696 4.340 0.000 0.000 0.246 669 Q C -2.326 173.587 176.000 -0.145 0.000 0.935 669 Q CA -2.100 53.640 55.803 -0.104 0.000 0.887 669 Q CB 0.350 29.035 28.738 -0.088 0.000 1.223 669 Q HN 0.507 nan 8.270 nan 0.000 0.439 670 P HA -0.057 nan 4.420 nan 0.000 0.270 670 P C -0.910 176.106 177.300 -0.472 0.000 1.242 670 P CA 0.117 63.088 63.100 -0.215 0.000 0.768 670 P CB 0.727 32.347 31.700 -0.135 0.000 0.820 671 Q N 2.491 121.870 119.800 -0.702 0.000 2.260 671 Q HA 0.273 4.613 4.340 0.000 0.000 0.242 671 Q C 0.517 176.028 176.000 -0.814 0.000 0.932 671 Q CA -0.241 54.985 55.803 -0.962 0.000 0.891 671 Q CB 0.706 28.377 28.738 -1.779 0.000 1.222 671 Q HN 0.556 nan 8.270 nan 0.000 0.453 672 H N 0.756 119.690 119.070 -0.227 0.000 2.472 672 H HA 0.526 5.082 4.556 0.001 0.000 0.335 672 H C -0.811 174.670 175.328 0.255 0.000 1.136 672 H CA -0.168 55.885 56.048 0.008 0.000 1.264 672 H CB 1.083 30.852 29.762 0.013 0.000 1.486 672 H HN 0.462 nan 8.280 nan 0.000 0.517 673 F N -0.285 119.803 119.950 0.230 0.000 2.693 673 F HA 0.315 4.842 4.527 0.001 0.000 0.309 673 F C -1.056 174.785 175.800 0.068 0.000 1.129 673 F CA -0.280 57.836 58.000 0.193 0.000 0.948 673 F CB 2.236 41.417 39.000 0.302 0.000 1.315 673 F HN 0.341 nan 8.300 nan 0.000 0.447 674 T N 2.953 117.072 114.554 -0.725 0.000 2.921 674 T HA 0.420 4.770 4.350 0.000 0.000 0.297 674 T C -1.744 172.565 174.700 -0.651 0.000 1.013 674 T CA -0.388 61.418 62.100 -0.490 0.000 0.990 674 T CB 0.870 69.517 68.868 -0.369 0.000 1.023 674 T HN 0.370 nan 8.240 nan 0.000 0.447 675 Y N 2.651 122.775 120.300 -0.293 0.000 2.330 675 Y HA 0.386 4.936 4.550 0.000 0.000 0.336 675 Y C 1.034 176.717 175.900 -0.362 0.000 1.036 675 Y CA -0.695 57.273 58.100 -0.220 0.000 1.125 675 Y CB 0.945 39.192 38.460 -0.355 0.000 1.194 675 Y HN 0.547 nan 8.280 nan 0.000 0.469 676 H N 4.674 123.756 119.070 0.021 0.000 2.457 676 H HA 0.234 4.790 4.556 0.000 0.000 0.335 676 H C -2.380 172.950 175.328 0.003 0.000 1.115 676 H CA -1.991 54.048 56.048 -0.014 0.000 1.219 676 H CB 1.901 31.647 29.762 -0.027 0.000 1.471 676 H HN 0.411 nan 8.280 nan 0.000 0.491 677 P HA -0.050 nan 4.420 nan 0.000 0.268 677 P C 0.357 177.694 177.300 0.061 0.000 1.205 677 P CA 0.148 63.267 63.100 0.031 0.000 0.771 677 P CB 1.477 33.185 31.700 0.015 0.000 0.858 678 V N 0.000 119.937 119.914 0.039 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.350 62.300 0.084 0.000 1.235 678 V CB 0.000 31.930 31.823 0.178 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556