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 1yc0_1_A DATA FIRST_RESID 393 DATA SEQUENCE AcGRRHKKXX XXXXXIIGGS SSLPGSHPWL AAIYIGDSFc AGSLVHTcWV DATA SEQUENCE VSAAHcFSHS PPRDSVSVVL GQHFFNRTTD VTQTFGIEKY IPYTLYSVFN DATA SEQUENCE PSDHDLVLIR LKKKGDRcAT RSQFVQPIcL PEPGSTFPAG HKcQIAGWGH DATA SEQUENCE LDENVSGYSS SLREALVPLV ADHKcSSPEV YGADISPNML cAGYFDCKSD DATA SEQUENCE AcQGDSGGPL AcEKNGVAYL YGIISWGDGc GRLHKPGVYT RVANYVDWIN DATA SEQUENCE DRIR 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 393 A HA 0.000 nan 4.320 nan 0.000 0.244 393 A C 0.000 177.588 177.584 0.006 0.000 1.274 393 A CA 0.000 52.043 52.037 0.010 0.000 0.836 393 A CB 0.000 19.008 19.000 0.013 0.000 0.831 394 c N -3.549 115.038 118.600 -0.021 0.000 3.295 394 c HA 0.833 5.403 4.570 0.000 0.000 0.341 394 c C 1.317 175.344 174.090 -0.106 0.000 1.418 394 c CA -0.083 56.221 56.329 -0.041 0.000 1.240 394 c CB 0.779 43.241 42.510 -0.080 0.000 1.562 394 c HN 3.026 nan 8.230 nan 0.000 0.457 395 G N 0.858 109.552 108.800 -0.177 0.000 2.233 395 G HA2 -0.188 3.772 3.960 0.000 0.000 0.270 395 G HA3 -0.188 3.772 3.960 0.000 0.000 0.270 395 G C -0.031 174.887 174.900 0.030 0.000 1.011 395 G CA 0.591 45.488 45.100 -0.340 0.000 0.762 395 G HN 0.901 nan 8.290 nan 0.000 0.511 396 R N 0.264 120.882 120.500 0.198 0.000 2.272 396 R HA 0.309 4.650 4.340 0.000 0.000 0.323 396 R C 1.048 177.490 176.300 0.236 0.000 1.002 396 R CA -0.537 55.673 56.100 0.184 0.000 0.900 396 R CB 0.766 31.123 30.300 0.095 0.000 1.151 396 R HN 0.775 nan 8.270 nan 0.000 0.507 397 R N 1.201 121.834 120.500 0.221 0.000 2.577 397 R HA 0.232 4.572 4.340 0.000 0.000 0.269 397 R C 0.706 177.055 176.300 0.081 0.000 1.084 397 R CA -0.332 55.800 56.100 0.053 0.000 1.163 397 R CB 0.653 30.914 30.300 -0.065 0.000 1.100 397 R HN 0.689 nan 8.270 nan 0.000 0.547 398 H N -0.953 118.024 119.070 -0.154 0.000 4.392 398 H HA -0.200 4.356 4.556 0.000 0.000 0.131 398 H C -0.830 174.425 175.328 -0.122 0.000 0.736 398 H CA 2.029 57.984 56.048 -0.155 0.000 1.251 398 H CB -0.348 29.349 29.762 -0.108 0.000 0.781 398 H HN 0.738 nan 8.280 nan 0.000 0.503 399 K N 2.804 123.217 120.400 0.022 0.000 2.349 399 K HA 0.203 4.523 4.320 0.000 0.000 0.288 399 K C 0.302 176.857 176.600 -0.074 0.000 1.058 399 K CA -0.255 56.038 56.287 0.008 0.000 0.953 399 K CB 0.642 33.175 32.500 0.055 0.000 0.997 399 K HN 0.243 nan 8.250 nan 0.000 0.477 409 I N 1.801 122.390 120.570 0.033 0.000 2.437 409 I HA 0.815 4.985 4.170 0.000 0.000 0.298 409 I C 1.136 177.267 176.117 0.023 0.000 0.984 409 I CA 0.235 61.553 61.300 0.029 0.000 1.214 409 I CB 1.921 39.939 38.000 0.031 0.000 1.365 409 I HN 0.880 nan 8.210 nan 0.000 0.469 410 G N 3.630 112.436 108.800 0.010 0.000 2.225 410 G HA2 -0.176 3.784 3.960 0.000 0.000 0.267 410 G HA3 -0.176 3.784 3.960 0.000 0.000 0.267 410 G C 0.305 175.208 174.900 0.005 0.000 1.024 410 G CA 0.256 45.355 45.100 -0.002 0.000 0.784 410 G HN 1.319 nan 8.290 nan 0.000 0.507 411 G N -0.932 107.875 108.800 0.012 0.000 2.642 411 G HA2 0.873 4.833 3.960 0.000 0.000 0.291 411 G HA3 0.873 4.833 3.960 0.000 0.000 0.291 411 G C 0.136 175.044 174.900 0.012 0.000 1.345 411 G CA 0.478 45.586 45.100 0.013 0.000 1.043 411 G HN 1.655 nan 8.290 nan 0.000 0.528 412 S N -1.499 114.210 115.700 0.016 0.000 2.548 412 S HA 0.631 5.101 4.470 0.000 0.000 0.286 412 S C -0.057 174.558 174.600 0.025 0.000 1.098 412 S CA -0.077 58.137 58.200 0.023 0.000 0.930 412 S CB 1.506 64.722 63.200 0.027 0.000 1.070 412 S HN 1.436 nan 8.310 nan 0.000 0.480 413 S N 1.991 117.712 115.700 0.035 0.000 2.560 413 S HA 0.472 4.942 4.470 0.000 0.000 0.284 413 S C 0.406 175.046 174.600 0.068 0.000 1.327 413 S CA -0.262 57.963 58.200 0.041 0.000 1.055 413 S CB -0.032 63.211 63.200 0.073 0.000 0.868 413 S HN 1.420 nan 8.310 nan 0.000 0.506 414 S N 3.187 118.940 115.700 0.088 0.000 2.690 414 S HA 0.603 5.074 4.470 0.000 0.000 0.291 414 S C -0.004 174.691 174.600 0.159 0.000 1.138 414 S CA -1.172 57.100 58.200 0.119 0.000 1.013 414 S CB 0.258 63.558 63.200 0.166 0.000 1.053 414 S HN 0.712 nan 8.310 nan 0.000 0.539 415 L N 1.327 122.582 121.223 0.053 0.000 2.426 415 L HA 0.335 4.675 4.340 0.000 0.000 0.271 415 L C -2.323 174.502 176.870 -0.075 0.000 1.169 415 L CA -1.955 52.873 54.840 -0.021 0.000 0.836 415 L CB -0.286 41.747 42.059 -0.042 0.000 1.112 415 L HN 0.433 nan 8.230 nan 0.000 0.465 416 P HA 0.055 nan 4.420 nan 0.000 0.263 416 P C 0.707 178.044 177.300 0.061 0.000 1.195 416 P CA 0.640 63.600 63.100 -0.234 0.000 0.762 416 P CB 0.736 32.233 31.700 -0.338 0.000 0.799 417 G N 2.487 111.359 108.800 0.120 0.000 2.157 417 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 417 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 417 G C 1.330 176.056 174.900 -0.291 0.000 0.982 417 G CA 0.334 45.391 45.100 -0.072 0.000 0.650 417 G HN 0.436 nan 8.290 nan 0.000 0.527 418 S N 0.097 115.600 115.700 -0.328 0.000 2.447 418 S HA 0.038 4.508 4.470 0.000 0.000 0.233 418 S C 0.873 174.819 174.600 -1.090 0.000 1.006 418 S CA 1.085 58.906 58.200 -0.633 0.000 0.957 418 S CB -0.158 62.642 63.200 -0.665 0.000 0.773 418 S HN 0.729 nan 8.310 nan 0.000 0.507 419 H N -0.231 118.572 119.070 -0.446 0.000 2.439 419 H HA 0.213 4.769 4.556 0.000 0.000 0.228 419 H C -2.385 172.436 175.328 -0.845 0.000 1.423 419 H CA -1.534 54.009 56.048 -0.841 0.000 1.386 419 H CB 0.428 29.939 29.762 -0.419 0.000 1.641 419 H HN 0.230 nan 8.280 nan 0.000 0.508 420 P HA -0.112 nan 4.420 nan 0.000 0.231 420 P C 0.754 177.997 177.300 -0.095 0.000 1.158 420 P CA 0.769 63.675 63.100 -0.324 0.000 0.763 420 P CB -0.161 31.376 31.700 -0.272 0.000 0.805 421 W N -1.793 119.593 121.300 0.144 0.000 3.114 421 W HA 0.375 5.036 4.660 0.000 0.000 0.279 421 W C 0.403 177.016 176.519 0.157 0.000 1.277 421 W CA -0.643 56.781 57.345 0.130 0.000 1.630 421 W CB -1.283 28.236 29.460 0.100 0.000 1.087 421 W HN -0.276 nan 8.180 nan 0.000 0.637 422 L N 2.630 123.981 121.223 0.212 0.000 2.453 422 L HA 0.487 4.828 4.340 0.000 0.000 0.272 422 L C 0.081 177.147 176.870 0.326 0.000 1.182 422 L CA -0.767 54.241 54.840 0.280 0.000 0.858 422 L CB 0.447 42.600 42.059 0.157 0.000 1.120 422 L HN 0.155 nan 8.230 nan 0.000 0.474 423 A N 4.609 127.625 122.820 0.327 0.000 2.371 423 A HA 0.856 5.176 4.320 0.000 0.000 0.311 423 A C -0.698 177.039 177.584 0.255 0.000 1.068 423 A CA -0.228 51.973 52.037 0.274 0.000 0.744 423 A CB 1.206 20.319 19.000 0.188 0.000 1.239 423 A HN 1.031 nan 8.150 nan 0.000 0.435 424 A N 2.631 125.547 122.820 0.160 0.000 2.252 424 A HA 0.654 4.974 4.320 0.000 0.000 0.309 424 A C -0.413 176.995 177.584 -0.294 0.000 1.285 424 A CA -0.242 51.740 52.037 -0.092 0.000 0.900 424 A CB -0.277 18.598 19.000 -0.208 0.000 1.157 424 A HN 0.713 nan 8.150 nan 0.000 0.536 425 I N 3.354 123.534 120.570 -0.650 0.000 2.359 425 I HA 0.197 4.367 4.170 0.000 0.000 0.284 425 I C -1.206 174.562 176.117 -0.581 0.000 1.018 425 I CA -0.368 60.669 61.300 -0.438 0.000 1.173 425 I CB 0.652 38.502 38.000 -0.250 0.000 1.326 425 I HN 0.595 nan 8.210 nan 0.000 0.462 426 Y N 6.739 127.010 120.300 -0.050 0.000 2.477 426 Y HA 0.411 4.961 4.550 0.000 0.000 0.349 426 Y C 0.359 176.229 175.900 -0.049 0.000 0.977 426 Y CA -0.478 57.633 58.100 0.018 0.000 1.214 426 Y CB 0.391 38.853 38.460 0.002 0.000 1.124 426 Y HN 0.425 nan 8.280 nan 0.000 0.521 427 I N 4.164 124.726 120.570 -0.012 0.000 2.361 427 I HA 0.367 4.537 4.170 0.000 0.000 0.282 427 I C 1.051 177.146 176.117 -0.036 0.000 1.075 427 I CA -0.144 61.085 61.300 -0.118 0.000 1.205 427 I CB 0.072 37.855 38.000 -0.361 0.000 1.406 427 I HN 0.931 nan 8.210 nan 0.000 0.481 428 G N 5.249 114.056 108.800 0.011 0.000 2.596 428 G HA2 -0.316 3.644 3.960 0.000 0.000 0.304 428 G HA3 -0.316 3.644 3.960 0.000 0.000 0.304 428 G C 0.512 175.448 174.900 0.060 0.000 1.189 428 G CA 0.456 45.571 45.100 0.025 0.000 0.986 428 G HN 0.543 nan 8.290 nan 0.000 0.548 429 D N 1.531 121.965 120.400 0.057 0.000 2.339 429 D HA 0.342 4.982 4.640 0.000 0.000 0.217 429 D C 1.060 177.451 176.300 0.152 0.000 1.050 429 D CA 0.955 55.013 54.000 0.097 0.000 0.856 429 D CB 0.376 41.219 40.800 0.072 0.000 0.922 429 D HN 0.302 nan 8.370 nan 0.000 0.518 430 S N -0.109 115.666 115.700 0.125 0.000 2.718 430 S HA 0.622 5.092 4.470 0.000 0.000 0.300 430 S C -0.599 174.138 174.600 0.228 0.000 1.117 430 S CA -0.683 57.613 58.200 0.159 0.000 1.002 430 S CB 1.829 65.050 63.200 0.034 0.000 1.092 430 S HN 0.107 nan 8.310 nan 0.000 0.542 431 F N 0.157 120.154 119.950 0.079 0.000 2.588 431 F HA 0.694 5.221 4.527 0.000 0.000 0.310 431 F C -0.949 174.857 175.800 0.010 0.000 1.082 431 F CA -0.456 57.550 58.000 0.011 0.000 0.929 431 F CB 1.236 40.282 39.000 0.076 0.000 1.254 431 F HN 0.659 nan 8.300 nan 0.000 0.455 432 c N 2.364 120.413 118.600 -0.918 0.000 3.318 432 c HA 0.928 5.498 4.570 0.000 0.000 0.322 432 c C -0.248 173.310 174.090 -0.886 0.000 1.398 432 c CA -0.431 55.529 56.329 -0.615 0.000 1.339 432 c CB 1.263 43.573 42.510 -0.332 0.000 1.668 432 c HN 1.109 nan 8.230 nan 0.000 0.462 433 A N 0.347 122.976 122.820 -0.319 0.000 2.352 433 A HA 1.039 5.359 4.320 0.000 0.000 0.299 433 A C -0.010 177.568 177.584 -0.010 0.000 1.160 433 A CA 0.224 52.203 52.037 -0.097 0.000 0.933 433 A CB 1.002 20.110 19.000 0.181 0.000 1.387 433 A HN 1.782 nan 8.150 nan 0.000 0.487 434 G N -1.707 107.147 108.800 0.090 0.000 2.606 434 G HA2 0.553 4.513 3.960 0.000 0.000 0.300 434 G HA3 0.553 4.513 3.960 0.000 0.000 0.300 434 G C -1.375 173.628 174.900 0.172 0.000 1.360 434 G CA -0.187 44.976 45.100 0.106 0.000 0.783 434 G HN 1.007 nan 8.290 nan 0.000 0.484 435 S N -0.453 115.346 115.700 0.166 0.000 2.647 435 S HA 0.450 4.920 4.470 0.000 0.000 0.300 435 S C -0.745 173.971 174.600 0.194 0.000 1.129 435 S CA -0.455 57.873 58.200 0.214 0.000 1.029 435 S CB 1.636 64.932 63.200 0.161 0.000 1.007 435 S HN 0.730 nan 8.310 nan 0.000 0.484 436 L N 5.126 126.492 121.223 0.239 0.000 2.418 436 L HA 0.277 4.617 4.340 0.000 0.000 0.274 436 L C 0.838 177.816 176.870 0.180 0.000 1.135 436 L CA 0.452 55.412 54.840 0.199 0.000 0.870 436 L CB 0.665 42.844 42.059 0.201 0.000 1.154 436 L HN 0.630 nan 8.230 nan 0.000 0.462 437 V N 1.735 121.757 119.914 0.179 0.000 3.645 437 V HA 0.385 4.506 4.120 0.000 0.000 0.275 437 V C 0.290 176.513 176.094 0.215 0.000 1.356 437 V CA 0.140 62.531 62.300 0.151 0.000 1.051 437 V CB -0.585 31.312 31.823 0.123 0.000 0.828 437 V HN 0.905 nan 8.190 nan 0.000 0.441 438 H N -0.767 118.382 119.070 0.133 0.000 3.068 438 H HA 0.182 4.738 4.556 0.000 0.000 0.342 438 H C 0.771 176.171 175.328 0.121 0.000 1.284 438 H CA 0.497 56.630 56.048 0.143 0.000 1.181 438 H CB 2.051 31.942 29.762 0.214 0.000 1.898 438 H HN -0.038 nan 8.280 nan 0.000 0.540 439 T N 1.029 115.307 114.554 -0.461 0.000 2.802 439 T HA -0.141 4.209 4.350 0.000 0.000 0.269 439 T C 1.218 175.837 174.700 -0.135 0.000 1.062 439 T CA 2.283 64.224 62.100 -0.266 0.000 1.133 439 T CB -0.430 68.252 68.868 -0.310 0.000 0.852 439 T HN 0.516 nan 8.240 nan 0.000 0.485 440 c N -0.249 118.437 118.600 0.142 0.000 3.243 440 c HA 0.501 5.071 4.570 0.000 0.000 0.286 440 c C -0.536 173.361 174.090 -0.322 0.000 1.373 440 c CA -1.404 54.855 56.329 -0.116 0.000 1.749 440 c CB -0.971 41.450 42.510 -0.148 0.000 2.313 440 c HN 0.626 nan 8.230 nan 0.000 0.644 441 W N -0.059 121.308 121.300 0.112 0.000 2.883 441 W HA 0.653 5.313 4.660 0.000 0.000 0.335 441 W C -0.812 175.726 176.519 0.032 0.000 1.083 441 W CA -0.561 56.806 57.345 0.037 0.000 1.233 441 W CB 1.011 30.472 29.460 0.003 0.000 1.412 441 W HN -0.341 nan 8.180 nan 0.000 0.490 442 V N 3.303 123.356 119.914 0.233 0.000 2.656 442 V HA 0.538 4.658 4.120 0.000 0.000 0.307 442 V C -0.642 175.538 176.094 0.143 0.000 1.051 442 V CA -1.166 61.227 62.300 0.156 0.000 0.893 442 V CB 1.863 33.740 31.823 0.091 0.000 0.999 442 V HN 0.280 nan 8.190 nan 0.000 0.426 443 V N 3.437 123.423 119.914 0.120 0.000 2.398 443 V HA 0.671 4.791 4.120 0.000 0.000 0.286 443 V C 0.206 176.328 176.094 0.047 0.000 1.026 443 V CA 0.172 62.520 62.300 0.080 0.000 0.868 443 V CB 1.487 33.361 31.823 0.084 0.000 0.982 443 V HN 0.957 nan 8.190 nan 0.000 0.443 444 S N 3.221 118.918 115.700 -0.005 0.000 2.851 444 S HA 0.884 5.354 4.470 0.000 0.000 0.317 444 S C -0.362 174.203 174.600 -0.059 0.000 1.144 444 S CA -0.018 58.177 58.200 -0.009 0.000 0.862 444 S CB 1.804 65.023 63.200 0.032 0.000 1.259 444 S HN 1.044 nan 8.310 nan 0.000 0.564 445 A N 0.714 123.481 122.820 -0.088 0.000 2.328 445 A HA 0.696 5.017 4.320 0.000 0.000 0.284 445 A C 1.137 178.580 177.584 -0.235 0.000 1.160 445 A CA 0.158 52.092 52.037 -0.172 0.000 0.818 445 A CB 0.273 19.107 19.000 -0.277 0.000 1.087 445 A HN 1.215 nan 8.150 nan 0.000 0.504 446 A N 1.791 124.448 122.820 -0.272 0.000 1.933 446 A HA -0.159 4.161 4.320 0.000 0.000 0.218 446 A C 1.843 179.214 177.584 -0.355 0.000 1.175 446 A CA 1.799 53.550 52.037 -0.475 0.000 0.628 446 A CB -1.058 17.287 19.000 -1.092 0.000 0.814 446 A HN 1.095 nan 8.150 nan 0.000 0.444 447 H N -1.213 117.795 119.070 -0.103 0.000 2.457 447 H HA -0.160 4.396 4.556 0.000 0.000 0.297 447 H C 2.004 177.339 175.328 0.013 0.000 1.092 447 H CA 1.601 57.666 56.048 0.029 0.000 1.309 447 H CB -1.125 28.689 29.762 0.087 0.000 1.382 447 H HN 0.431 nan 8.280 nan 0.000 0.535 448 c N 0.421 118.799 118.600 -0.369 0.000 2.419 448 c HA -0.089 4.481 4.570 0.000 0.000 0.281 448 c C 1.872 175.758 174.090 -0.340 0.000 1.336 448 c CA 0.661 56.823 56.329 -0.279 0.000 1.770 448 c CB -1.456 40.866 42.510 -0.313 0.000 1.929 448 c HN 0.441 nan 8.230 nan 0.000 0.509 449 F N 0.788 120.580 119.950 -0.263 0.000 2.654 449 F HA 0.109 4.636 4.527 0.000 0.000 0.303 449 F C 2.111 177.798 175.800 -0.189 0.000 1.099 449 F CA 0.339 58.145 58.000 -0.324 0.000 1.270 449 F CB -0.359 38.297 39.000 -0.572 0.000 1.024 449 F HN 0.137 nan 8.300 nan 0.000 0.548 450 S N -1.571 114.097 115.700 -0.053 0.000 2.603 450 S HA -0.153 4.317 4.470 0.000 0.000 0.229 450 S C 0.855 175.278 174.600 -0.296 0.000 0.972 450 S CA 0.882 59.013 58.200 -0.115 0.000 0.935 450 S CB -0.881 62.263 63.200 -0.094 0.000 0.769 450 S HN 0.511 nan 8.310 nan 0.000 0.536 451 H N 0.976 120.068 119.070 0.037 0.000 2.505 451 H HA 0.449 5.005 4.556 0.000 0.000 0.286 451 H C 0.276 175.641 175.328 0.061 0.000 1.072 451 H CA 0.003 56.069 56.048 0.030 0.000 1.141 451 H CB 0.106 29.866 29.762 -0.003 0.000 1.550 451 H HN 0.265 nan 8.280 nan 0.000 0.547 452 S N 1.624 117.433 115.700 0.182 0.000 3.524 452 S HA -0.115 4.355 4.470 0.000 0.000 0.377 452 S C -2.361 172.392 174.600 0.255 0.000 0.949 452 S CA 0.058 58.431 58.200 0.289 0.000 1.264 452 S CB -1.149 62.181 63.200 0.217 0.000 0.918 452 S HN 0.489 nan 8.310 nan 0.000 0.517 453 P HA 0.276 nan 4.420 nan 0.000 0.268 453 P C -2.500 174.934 177.300 0.223 0.000 1.204 453 P CA -1.178 61.984 63.100 0.104 0.000 0.768 453 P CB -0.219 31.440 31.700 -0.068 0.000 0.842 454 P HA 0.088 nan 4.420 nan 0.000 0.262 454 P C 1.205 178.618 177.300 0.188 0.000 1.182 454 P CA 0.170 63.364 63.100 0.157 0.000 0.761 454 P CB 0.344 32.100 31.700 0.094 0.000 0.795 455 R N 2.663 123.289 120.500 0.210 0.000 2.119 455 R HA -0.192 4.148 4.340 0.000 0.000 0.246 455 R C 1.542 177.926 176.300 0.141 0.000 1.146 455 R CA 2.015 58.242 56.100 0.212 0.000 0.962 455 R CB -0.599 29.783 30.300 0.135 0.000 0.863 455 R HN 0.655 nan 8.270 nan 0.000 0.442 456 D N -0.060 120.398 120.400 0.096 0.000 2.350 456 D HA -0.098 4.542 4.640 0.000 0.000 0.216 456 D C 1.133 177.470 176.300 0.061 0.000 0.968 456 D CA 1.176 55.217 54.000 0.067 0.000 0.894 456 D CB -0.071 40.756 40.800 0.046 0.000 0.909 456 D HN 0.270 nan 8.370 nan 0.000 0.520 457 S N -0.318 115.425 115.700 0.072 0.000 2.577 457 S HA 0.223 4.693 4.470 0.000 0.000 0.219 457 S C 0.483 175.117 174.600 0.057 0.000 0.962 457 S CA -0.615 57.617 58.200 0.053 0.000 0.921 457 S CB 0.092 63.318 63.200 0.043 0.000 0.789 457 S HN 0.044 nan 8.310 nan 0.000 0.497 458 V N 1.439 121.405 119.914 0.087 0.000 2.459 458 V HA 0.731 4.852 4.120 0.000 0.000 0.295 458 V C -0.207 175.960 176.094 0.122 0.000 1.029 458 V CA -0.567 61.794 62.300 0.103 0.000 0.874 458 V CB 1.515 33.441 31.823 0.172 0.000 0.985 458 V HN 0.326 nan 8.190 nan 0.000 0.438 459 S N 3.164 118.950 115.700 0.144 0.000 2.614 459 S HA 0.713 5.183 4.470 0.000 0.000 0.288 459 S C -1.082 173.651 174.600 0.222 0.000 1.137 459 S CA -0.419 57.881 58.200 0.167 0.000 0.992 459 S CB 1.616 64.894 63.200 0.129 0.000 1.026 459 S HN 0.481 nan 8.310 nan 0.000 0.486 460 V N 5.183 125.226 119.914 0.215 0.000 2.384 460 V HA 0.572 4.692 4.120 0.000 0.000 0.287 460 V C -0.437 175.820 176.094 0.270 0.000 1.020 460 V CA -0.628 61.800 62.300 0.213 0.000 0.850 460 V CB 1.568 33.496 31.823 0.176 0.000 0.987 460 V HN 0.689 nan 8.190 nan 0.000 0.436 461 V N 6.667 126.731 119.914 0.251 0.000 2.384 461 V HA 0.515 4.636 4.120 0.000 0.000 0.287 461 V C -0.158 176.076 176.094 0.233 0.000 1.020 461 V CA -0.443 61.998 62.300 0.236 0.000 0.850 461 V CB 1.609 33.564 31.823 0.221 0.000 0.987 461 V HN 0.642 nan 8.190 nan 0.000 0.436 462 L N 3.332 124.711 121.223 0.260 0.000 2.334 462 L HA 0.766 5.106 4.340 0.000 0.000 0.272 462 L C 1.203 178.204 176.870 0.219 0.000 1.020 462 L CA -0.299 54.693 54.840 0.253 0.000 0.812 462 L CB 1.620 43.843 42.059 0.273 0.000 1.264 462 L HN 0.870 nan 8.230 nan 0.000 0.439 463 G N 1.183 110.121 108.800 0.230 0.000 2.176 463 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 463 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 463 G C -0.056 174.949 174.900 0.176 0.000 1.024 463 G CA 0.307 45.539 45.100 0.220 0.000 0.755 463 G HN 0.664 nan 8.290 nan 0.000 0.507 464 Q N -1.154 118.795 119.800 0.248 0.000 2.235 464 Q HA 0.656 4.997 4.340 0.000 0.000 0.250 464 Q C 0.891 177.150 176.000 0.432 0.000 0.909 464 Q CA -0.427 55.528 55.803 0.253 0.000 0.910 464 Q CB 0.822 29.657 28.738 0.162 0.000 1.223 464 Q HN 0.554 nan 8.270 nan 0.000 0.432 465 H N 2.328 121.517 119.070 0.199 0.000 2.258 465 H HA 0.298 4.854 4.556 0.000 0.000 0.250 465 H C -0.814 174.610 175.328 0.160 0.000 0.908 465 H CA 0.119 56.229 56.048 0.104 0.000 1.096 465 H CB 0.473 30.070 29.762 -0.275 0.000 1.422 465 H HN 0.522 nan 8.280 nan 0.000 0.469 466 F N 1.401 121.510 119.950 0.264 0.000 2.411 466 F HA 0.187 4.714 4.527 0.000 0.000 0.350 466 F C -0.101 175.725 175.800 0.044 0.000 1.114 466 F CA -0.952 57.152 58.000 0.173 0.000 1.135 466 F CB 0.263 39.342 39.000 0.131 0.000 1.120 466 F HN 0.052 nan 8.300 nan 0.000 0.495 467 F N 4.452 124.418 119.950 0.026 0.000 2.623 467 F HA -0.036 4.491 4.527 0.000 0.000 0.386 467 F C 1.335 177.001 175.800 -0.224 0.000 1.068 467 F CA 0.327 58.087 58.000 -0.400 0.000 1.265 467 F CB 0.051 38.848 39.000 -0.339 0.000 1.026 467 F HN 0.691 nan 8.300 nan 0.000 0.568 468 N N 2.749 120.781 118.700 -1.114 0.000 2.693 468 N HA -0.294 4.446 4.740 0.000 0.000 0.249 468 N C -1.123 174.146 175.510 -0.402 0.000 1.119 468 N CA 1.143 53.695 53.050 -0.830 0.000 0.717 468 N CB -0.630 37.365 38.487 -0.821 0.000 1.071 468 N HN 0.677 nan 8.380 nan 0.000 0.555 469 R N -0.110 120.250 120.500 -0.233 0.000 2.476 469 R HA 0.402 4.742 4.340 0.000 0.000 0.305 469 R C -0.044 176.218 176.300 -0.062 0.000 0.965 469 R CA -0.384 55.656 56.100 -0.100 0.000 0.867 469 R CB 1.325 31.639 30.300 0.023 0.000 1.176 469 R HN 0.269 nan 8.270 nan 0.000 0.447 470 T N -0.604 113.896 114.554 -0.090 0.000 2.899 470 T HA 0.519 4.870 4.350 0.000 0.000 0.284 470 T C 0.672 175.350 174.700 -0.037 0.000 1.004 470 T CA -0.456 61.603 62.100 -0.069 0.000 1.043 470 T CB 1.726 70.534 68.868 -0.099 0.000 1.013 470 T HN 0.686 nan 8.240 nan 0.000 0.518 471 T N -1.817 112.714 114.554 -0.038 0.000 2.654 471 T HA 0.403 4.753 4.350 0.000 0.000 0.289 471 T C 0.022 174.685 174.700 -0.063 0.000 1.062 471 T CA -0.726 61.349 62.100 -0.043 0.000 1.041 471 T CB 0.932 69.776 68.868 -0.039 0.000 1.417 471 T HN 0.358 nan 8.240 nan 0.000 0.510 472 D N 0.323 120.680 120.400 -0.070 0.000 2.310 472 D HA -0.012 4.628 4.640 0.000 0.000 0.212 472 D C 1.951 178.209 176.300 -0.071 0.000 0.965 472 D CA 1.318 55.281 54.000 -0.062 0.000 0.879 472 D CB -0.036 40.733 40.800 -0.050 0.000 0.921 472 D HN 0.511 nan 8.370 nan 0.000 0.510 473 V N -2.035 117.804 119.914 -0.126 0.000 3.661 473 V HA 0.143 4.263 4.120 0.000 0.000 0.271 473 V C 0.939 177.002 176.094 -0.051 0.000 1.315 473 V CA 0.043 62.265 62.300 -0.130 0.000 1.072 473 V CB -0.389 31.174 31.823 -0.433 0.000 0.830 473 V HN -0.004 nan 8.190 nan 0.000 0.443 474 T N 0.380 114.905 114.554 -0.047 0.000 2.913 474 T HA 0.532 4.883 4.350 0.000 0.000 0.297 474 T C -0.295 174.409 174.700 0.006 0.000 1.029 474 T CA -0.215 61.889 62.100 0.006 0.000 1.104 474 T CB 1.191 70.056 68.868 -0.006 0.000 0.964 474 T HN 0.586 nan 8.240 nan 0.000 0.532 475 Q N 1.253 121.088 119.800 0.057 0.000 2.320 475 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 475 Q C -0.909 175.055 176.000 -0.059 0.000 1.023 475 Q CA -0.560 55.237 55.803 -0.011 0.000 0.744 475 Q CB 2.025 30.893 28.738 0.218 0.000 1.246 475 Q HN 0.690 nan 8.270 nan 0.000 0.462 476 T N 3.028 117.409 114.554 -0.289 0.000 2.799 476 T HA 0.570 4.920 4.350 0.000 0.000 0.286 476 T C -0.787 173.642 174.700 -0.453 0.000 0.973 476 T CA -0.108 61.874 62.100 -0.196 0.000 1.035 476 T CB 0.279 69.056 68.868 -0.152 0.000 0.932 476 T HN 0.232 nan 8.240 nan 0.000 0.469 477 F N 0.821 120.785 119.950 0.023 0.000 2.551 477 F HA 0.625 5.152 4.527 0.000 0.000 0.316 477 F C 0.914 176.726 175.800 0.020 0.000 1.089 477 F CA -0.967 57.042 58.000 0.015 0.000 0.915 477 F CB 1.676 40.684 39.000 0.013 0.000 1.186 477 F HN 0.676 nan 8.300 nan 0.000 0.456 478 G N 1.337 110.244 108.800 0.178 0.000 2.580 478 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 478 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 478 G C -0.799 174.177 174.900 0.126 0.000 1.212 478 G CA -0.666 44.509 45.100 0.124 0.000 0.939 478 G HN 0.785 nan 8.290 nan 0.000 0.513 479 I N -2.924 117.702 120.570 0.092 0.000 2.603 479 I HA 0.548 4.718 4.170 0.000 0.000 0.300 479 I C 0.425 176.551 176.117 0.015 0.000 1.017 479 I CA -0.943 60.388 61.300 0.051 0.000 1.098 479 I CB 2.507 40.566 38.000 0.099 0.000 1.279 479 I HN 0.344 nan 8.210 nan 0.000 0.437 480 E N 3.656 123.821 120.200 -0.057 0.000 2.076 480 E HA -0.017 4.334 4.350 0.000 0.000 0.190 480 E C -0.085 176.477 176.600 -0.064 0.000 0.979 480 E CA 1.178 57.534 56.400 -0.072 0.000 0.807 480 E CB 0.038 29.657 29.700 -0.135 0.000 0.761 480 E HN 0.794 nan 8.360 nan 0.000 0.454 481 K N -1.282 119.075 120.400 -0.073 0.000 2.809 481 K HA 0.262 4.582 4.320 0.000 0.000 0.293 481 K C -1.594 174.993 176.600 -0.022 0.000 1.061 481 K CA -0.926 55.307 56.287 -0.089 0.000 0.837 481 K CB 0.637 33.059 32.500 -0.130 0.000 1.524 481 K HN -0.061 nan 8.250 nan 0.000 0.370 482 Y N -0.661 119.607 120.300 -0.053 0.000 2.442 482 Y HA 0.738 5.288 4.550 0.000 0.000 0.344 482 Y C -1.068 174.799 175.900 -0.055 0.000 0.976 482 Y CA -1.290 56.729 58.100 -0.135 0.000 1.040 482 Y CB 1.515 39.754 38.460 -0.368 0.000 1.228 482 Y HN 0.475 nan 8.280 nan 0.000 0.451 483 I N 5.665 126.316 120.570 0.134 0.000 2.420 483 I HA 0.379 4.549 4.170 0.000 0.000 0.282 483 I C -2.520 173.727 176.117 0.217 0.000 1.019 483 I CA -2.269 59.128 61.300 0.163 0.000 1.130 483 I CB 1.839 39.949 38.000 0.183 0.000 1.262 483 I HN 0.411 nan 8.210 nan 0.000 0.454 484 P HA 0.006 nan 4.420 nan 0.000 0.274 484 P C -0.628 176.735 177.300 0.105 0.000 1.237 484 P CA -0.260 62.863 63.100 0.040 0.000 0.793 484 P CB 0.677 32.351 31.700 -0.043 0.000 0.977 485 Y N 1.175 121.310 120.300 -0.275 0.000 2.890 485 Y HA -0.126 4.424 4.550 0.000 0.000 0.341 485 Y C 1.893 177.647 175.900 -0.244 0.000 1.269 485 Y CA 1.208 58.923 58.100 -0.642 0.000 1.517 485 Y CB -0.341 37.674 38.460 -0.741 0.000 1.314 485 Y HN 0.374 nan 8.280 nan 0.000 0.622 486 T N 5.217 119.179 114.554 -0.986 0.000 2.759 486 T HA -0.175 4.175 4.350 0.000 0.000 0.269 486 T C 1.664 176.081 174.700 -0.472 0.000 1.042 486 T CA 1.966 63.747 62.100 -0.532 0.000 1.140 486 T CB -0.210 68.393 68.868 -0.440 0.000 0.864 486 T HN 0.630 nan 8.240 nan 0.000 0.455 487 L N -0.349 120.434 121.223 -0.734 0.000 2.607 487 L HA 0.288 4.628 4.340 0.000 0.000 0.228 487 L C 0.458 177.256 176.870 -0.121 0.000 1.123 487 L CA -0.408 54.218 54.840 -0.357 0.000 0.890 487 L CB -0.371 41.431 42.059 -0.428 0.000 1.103 487 L HN 0.250 nan 8.230 nan 0.000 0.468 488 Y N 1.438 121.668 120.300 -0.118 0.000 2.620 488 Y HA 0.071 4.621 4.550 0.000 0.000 0.330 488 Y C 0.507 176.419 175.900 0.020 0.000 1.186 488 Y CA 0.189 58.308 58.100 0.032 0.000 1.467 488 Y CB 0.740 39.221 38.460 0.034 0.000 1.262 488 Y HN -0.070 nan 8.280 nan 0.000 0.550 489 S N 5.341 120.644 115.700 -0.661 0.000 2.502 489 S HA 0.347 4.818 4.470 0.000 0.000 0.304 489 S C 0.483 174.649 174.600 -0.723 0.000 1.097 489 S CA -0.412 57.521 58.200 -0.445 0.000 1.045 489 S CB 0.914 64.044 63.200 -0.116 0.000 1.019 489 S HN 0.946 nan 8.310 nan 0.000 0.481 490 V N 3.240 122.815 119.914 -0.565 0.000 3.141 490 V HA 0.143 4.263 4.120 0.000 0.000 0.265 490 V C 1.056 176.805 176.094 -0.575 0.000 1.126 490 V CA 1.242 63.208 62.300 -0.557 0.000 1.141 490 V CB -1.216 30.280 31.823 -0.544 0.000 0.743 490 V HN 0.792 nan 8.190 nan 0.000 0.492 491 F N 1.244 121.100 119.950 -0.157 0.000 2.789 491 F HA 0.376 4.903 4.527 0.000 0.000 0.300 491 F C 1.236 176.955 175.800 -0.134 0.000 1.132 491 F CA 0.276 58.208 58.000 -0.114 0.000 1.404 491 F CB -0.250 38.700 39.000 -0.084 0.000 1.114 491 F HN 0.427 nan 8.300 nan 0.000 0.584 492 N N -0.321 118.329 118.700 -0.083 0.000 2.673 492 N HA 0.226 4.966 4.740 0.000 0.000 0.265 492 N C -2.405 172.966 175.510 -0.232 0.000 1.709 492 N CA -1.708 51.267 53.050 -0.125 0.000 0.792 492 N CB 0.499 38.941 38.487 -0.074 0.000 1.286 492 N HN -0.203 nan 8.380 nan 0.000 0.506 493 P HA -0.059 nan 4.420 nan 0.000 0.220 493 P C 0.934 178.263 177.300 0.050 0.000 1.148 493 P CA 1.053 64.079 63.100 -0.122 0.000 0.803 493 P CB 0.225 31.891 31.700 -0.056 0.000 0.782 494 S N -2.993 112.635 115.700 -0.119 0.000 2.558 494 S HA 0.050 4.520 4.470 0.000 0.000 0.217 494 S C 0.779 175.372 174.600 -0.012 0.000 0.975 494 S CA -0.145 57.964 58.200 -0.152 0.000 0.912 494 S CB -0.558 62.261 63.200 -0.635 0.000 0.776 494 S HN -0.016 nan 8.310 nan 0.000 0.526 495 D N 0.963 121.360 120.400 -0.006 0.000 2.294 495 D HA 0.202 4.842 4.640 0.000 0.000 0.250 495 D C 0.144 176.556 176.300 0.186 0.000 1.058 495 D CA -0.163 53.848 54.000 0.018 0.000 0.950 495 D CB 0.285 41.046 40.800 -0.064 0.000 1.158 495 D HN 0.174 nan 8.370 nan 0.000 0.453 496 H N 0.795 119.960 119.070 0.158 0.000 2.741 496 H HA -0.196 4.360 4.556 0.000 0.000 0.305 496 H C -0.461 174.917 175.328 0.082 0.000 1.169 496 H CA 0.694 56.824 56.048 0.137 0.000 1.144 496 H CB -1.028 28.890 29.762 0.261 0.000 1.397 496 H HN 0.390 nan 8.280 nan 0.000 0.409 497 D N 0.984 121.484 120.400 0.166 0.000 2.662 497 D HA 0.255 4.895 4.640 0.000 0.000 0.228 497 D C 0.318 176.562 176.300 -0.093 0.000 1.093 497 D CA 0.155 54.231 54.000 0.127 0.000 1.075 497 D CB -0.548 40.388 40.800 0.227 0.000 1.122 497 D HN 0.375 nan 8.370 nan 0.000 0.475 498 L N 1.469 122.544 121.223 -0.247 0.000 2.455 498 L HA 0.604 4.944 4.340 0.000 0.000 0.264 498 L C -1.708 175.008 176.870 -0.257 0.000 0.968 498 L CA -0.705 53.943 54.840 -0.321 0.000 0.827 498 L CB 2.282 43.960 42.059 -0.634 0.000 1.317 498 L HN -0.118 nan 8.230 nan 0.000 0.407 499 V N 5.152 124.968 119.914 -0.163 0.000 2.851 499 V HA 0.561 4.682 4.120 0.000 0.000 0.307 499 V C -1.568 174.509 176.094 -0.027 0.000 1.129 499 V CA -0.472 61.757 62.300 -0.119 0.000 0.932 499 V CB 2.225 33.865 31.823 -0.304 0.000 1.024 499 V HN 0.665 nan 8.190 nan 0.000 0.426 500 L N 6.859 128.147 121.223 0.108 0.000 2.309 500 L HA 0.642 4.982 4.340 0.000 0.000 0.282 500 L C -0.244 176.716 176.870 0.152 0.000 1.036 500 L CA 0.092 55.046 54.840 0.191 0.000 0.806 500 L CB 1.541 43.759 42.059 0.265 0.000 1.220 500 L HN 0.526 nan 8.230 nan 0.000 0.429 501 I N 3.394 124.049 120.570 0.142 0.000 2.418 501 I HA 0.434 4.604 4.170 0.000 0.000 0.287 501 I C -0.044 176.013 176.117 -0.100 0.000 1.008 501 I CA -0.652 60.648 61.300 0.000 0.000 1.104 501 I CB 1.490 39.442 38.000 -0.081 0.000 1.264 501 I HN 0.505 nan 8.210 nan 0.000 0.438 502 R N 7.386 127.655 120.500 -0.385 0.000 2.202 502 R HA 0.513 4.854 4.340 0.000 0.000 0.334 502 R C -0.895 175.122 176.300 -0.471 0.000 1.036 502 R CA -0.571 54.979 56.100 -0.917 0.000 0.878 502 R CB 0.681 30.217 30.300 -1.273 0.000 1.067 502 R HN 0.637 nan 8.270 nan 0.000 0.457 503 L N 3.479 124.442 121.223 -0.433 0.000 2.452 503 L HA 0.225 4.565 4.340 0.000 0.000 0.267 503 L C 0.693 177.455 176.870 -0.180 0.000 1.188 503 L CA -0.051 54.640 54.840 -0.249 0.000 0.821 503 L CB 0.369 42.196 42.059 -0.386 0.000 1.102 503 L HN 0.500 nan 8.230 nan 0.000 0.470 504 K N 2.204 122.595 120.400 -0.016 0.000 2.322 504 K HA 0.166 4.486 4.320 0.000 0.000 0.283 504 K C -0.285 176.372 176.600 0.095 0.000 1.042 504 K CA -0.463 55.839 56.287 0.026 0.000 0.958 504 K CB 0.685 33.225 32.500 0.066 0.000 0.984 504 K HN 0.408 nan 8.250 nan 0.000 0.473 505 K N 2.805 123.231 120.400 0.044 0.000 2.319 505 K HA -0.016 4.304 4.320 0.000 0.000 0.265 505 K C -0.168 176.506 176.600 0.124 0.000 1.000 505 K CA 0.469 56.801 56.287 0.075 0.000 0.943 505 K CB 0.602 33.122 32.500 0.032 0.000 0.950 505 K HN 0.382 nan 8.250 nan 0.000 0.485 506 K N 1.503 121.997 120.400 0.157 0.000 2.687 506 K HA 0.194 4.514 4.320 0.000 0.000 0.197 506 K C -0.165 176.484 176.600 0.082 0.000 1.049 506 K CA 0.084 56.441 56.287 0.116 0.000 1.030 506 K CB 0.478 33.067 32.500 0.148 0.000 1.261 506 K HN 0.884 nan 8.250 nan 0.000 0.565 507 G N 2.788 111.619 108.800 0.053 0.000 2.662 507 G HA2 -0.354 3.607 3.960 0.000 0.000 0.236 507 G HA3 -0.354 3.607 3.960 0.000 0.000 0.236 507 G C 0.290 175.214 174.900 0.039 0.000 1.212 507 G CA 0.319 45.443 45.100 0.040 0.000 0.968 507 G HN 0.648 nan 8.290 nan 0.000 0.576 508 D N 0.777 121.200 120.400 0.039 0.000 2.333 508 D HA 0.239 4.879 4.640 0.000 0.000 0.208 508 D C 1.274 177.597 176.300 0.038 0.000 0.984 508 D CA 1.416 55.437 54.000 0.035 0.000 0.873 508 D CB 0.066 40.884 40.800 0.030 0.000 0.935 508 D HN 0.914 nan 8.370 nan 0.000 0.521 509 R N -1.672 118.856 120.500 0.046 0.000 3.003 509 R HA 0.649 4.989 4.340 0.000 0.000 0.251 509 R C -0.619 175.714 176.300 0.055 0.000 1.265 509 R CA -0.781 55.340 56.100 0.035 0.000 1.026 509 R CB 0.512 30.825 30.300 0.020 0.000 1.307 509 R HN 0.030 nan 8.270 nan 0.000 0.475 510 c N -0.072 118.523 118.600 -0.008 0.000 2.792 510 c HA 0.653 5.224 4.570 0.000 0.000 0.086 510 c C 1.010 175.081 174.090 -0.033 0.000 2.339 510 c CA 0.267 56.552 56.329 -0.074 0.000 1.394 510 c CB -0.383 41.901 42.510 -0.377 0.000 2.306 510 c HN 0.896 nan 8.230 nan 0.000 0.400 511 A N 1.149 123.753 122.820 -0.359 0.000 2.531 511 A HA 0.428 4.748 4.320 0.000 0.000 0.236 511 A C -0.043 177.588 177.584 0.078 0.000 1.062 511 A CA 0.882 52.887 52.037 -0.053 0.000 0.760 511 A CB -0.277 18.639 19.000 -0.139 0.000 0.995 511 A HN 0.692 nan 8.150 nan 0.000 0.501 512 T N 3.249 117.900 114.554 0.161 0.000 2.771 512 T HA 0.371 4.721 4.350 0.000 0.000 0.281 512 T C 0.260 175.016 174.700 0.094 0.000 0.982 512 T CA -0.396 61.768 62.100 0.107 0.000 0.978 512 T CB 0.558 69.495 68.868 0.114 0.000 0.930 512 T HN 0.663 nan 8.240 nan 0.000 0.447 513 R N 2.354 122.891 120.500 0.062 0.000 2.570 513 R HA 0.438 4.778 4.340 0.000 0.000 0.277 513 R C 0.546 176.882 176.300 0.060 0.000 1.039 513 R CA -0.158 55.977 56.100 0.058 0.000 1.065 513 R CB 0.300 30.623 30.300 0.037 0.000 0.964 513 R HN 0.799 nan 8.270 nan 0.000 0.428 514 S N 0.338 116.074 115.700 0.060 0.000 2.703 514 S HA 0.069 4.539 4.470 0.000 0.000 0.273 514 S C 0.495 175.081 174.600 -0.023 0.000 1.178 514 S CA -1.028 57.202 58.200 0.050 0.000 0.838 514 S CB 1.405 64.679 63.200 0.124 0.000 1.178 514 S HN 0.533 nan 8.310 nan 0.000 0.494 515 Q N -0.320 119.414 119.800 -0.110 0.000 2.234 515 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 515 Q C 0.606 176.233 176.000 -0.623 0.000 0.980 515 Q CA 1.758 57.299 55.803 -0.438 0.000 0.869 515 Q CB -0.401 27.933 28.738 -0.673 0.000 0.912 515 Q HN 0.777 nan 8.270 nan 0.000 0.436 516 F N -1.429 118.499 119.950 -0.037 0.000 2.682 516 F HA 0.173 4.701 4.527 0.000 0.000 0.308 516 F C 0.250 176.049 175.800 -0.001 0.000 1.093 516 F CA -0.195 57.785 58.000 -0.034 0.000 1.244 516 F CB 1.121 40.115 39.000 -0.009 0.000 1.052 516 F HN -0.338 nan 8.300 nan 0.000 0.573 517 V N 1.827 121.829 119.914 0.147 0.000 2.488 517 V HA 0.475 4.595 4.120 0.000 0.000 0.293 517 V C -0.824 175.338 176.094 0.113 0.000 1.027 517 V CA -0.511 61.876 62.300 0.145 0.000 0.862 517 V CB 1.417 33.344 31.823 0.173 0.000 1.008 517 V HN -0.025 nan 8.190 nan 0.000 0.428 518 Q N 5.150 125.040 119.800 0.150 0.000 2.340 518 Q HA 0.483 4.823 4.340 0.000 0.000 0.276 518 Q C -2.943 173.247 176.000 0.317 0.000 1.048 518 Q CA -1.707 54.215 55.803 0.199 0.000 0.832 518 Q CB 3.792 32.660 28.738 0.217 0.000 1.373 518 Q HN 0.378 nan 8.270 nan 0.000 0.409 519 P HA 0.295 nan 4.420 nan 0.000 0.278 519 P C -0.359 177.025 177.300 0.140 0.000 1.238 519 P CA -0.397 62.822 63.100 0.198 0.000 0.794 519 P CB 1.219 32.980 31.700 0.101 0.000 0.955 520 I N 2.321 122.872 120.570 -0.033 0.000 2.499 520 I HA 0.185 4.355 4.170 0.000 0.000 0.296 520 I C 0.011 175.945 176.117 -0.304 0.000 0.992 520 I CA -0.622 60.376 61.300 -0.504 0.000 1.297 520 I CB 0.844 38.277 38.000 -0.945 0.000 1.410 520 I HN 0.345 nan 8.210 nan 0.000 0.507 521 c N 6.825 125.180 118.600 -0.409 0.000 2.605 521 c HA 0.307 4.877 4.570 0.000 0.000 0.404 521 c C 0.369 174.409 174.090 -0.084 0.000 1.284 521 c CA -0.649 55.514 56.329 -0.277 0.000 2.199 521 c CB -0.149 42.025 42.510 -0.560 0.000 2.647 521 c HN 0.526 nan 8.230 nan 0.000 0.604 522 L N 5.297 126.557 121.223 0.061 0.000 2.350 522 L HA 0.364 4.704 4.340 0.000 0.000 0.275 522 L C -1.519 175.538 176.870 0.312 0.000 1.099 522 L CA -1.145 53.790 54.840 0.157 0.000 0.808 522 L CB 0.693 42.816 42.059 0.106 0.000 1.149 522 L HN 0.505 nan 8.230 nan 0.000 0.442 523 P HA 0.095 nan 4.420 nan 0.000 0.289 523 P C -0.839 176.513 177.300 0.086 0.000 1.299 523 P CA -0.574 62.650 63.100 0.207 0.000 0.766 523 P CB 0.564 32.394 31.700 0.216 0.000 1.226 524 E N 0.450 120.635 120.200 -0.025 0.000 2.344 524 E HA 0.184 4.534 4.350 0.000 0.000 0.270 524 E C -2.001 174.593 176.600 -0.011 0.000 1.021 524 E CA -1.684 54.699 56.400 -0.028 0.000 0.887 524 E CB -0.734 28.914 29.700 -0.088 0.000 0.997 524 E HN 0.252 nan 8.360 nan 0.000 0.429 525 P HA -0.052 nan 4.420 nan 0.000 0.261 525 P C 0.751 178.037 177.300 -0.023 0.000 1.183 525 P CA 1.042 64.143 63.100 0.001 0.000 0.761 525 P CB 0.380 32.085 31.700 0.009 0.000 0.785 526 G N 2.192 110.970 108.800 -0.036 0.000 2.189 526 G HA2 -0.285 3.676 3.960 0.000 0.000 0.267 526 G HA3 -0.285 3.676 3.960 0.000 0.000 0.267 526 G C 0.500 175.378 174.900 -0.037 0.000 0.975 526 G CA 0.504 45.576 45.100 -0.048 0.000 0.644 526 G HN 0.782 nan 8.290 nan 0.000 0.537 527 S N -0.195 115.484 115.700 -0.035 0.000 2.608 527 S HA 0.722 5.192 4.470 0.000 0.000 0.261 527 S C 0.323 174.933 174.600 0.018 0.000 1.314 527 S CA 0.896 59.056 58.200 -0.067 0.000 0.992 527 S CB 1.759 64.870 63.200 -0.148 0.000 0.935 527 S HN 1.698 nan 8.310 nan 0.000 0.564 528 T N -1.902 112.611 114.554 -0.069 0.000 2.865 528 T HA 0.722 5.072 4.350 0.000 0.000 0.294 528 T C -1.160 173.316 174.700 -0.373 0.000 1.119 528 T CA -0.796 61.343 62.100 0.064 0.000 1.007 528 T CB 0.659 69.579 68.868 0.086 0.000 1.225 528 T HN 0.504 nan 8.240 nan 0.000 0.515 529 F N 1.575 121.295 119.950 -0.383 0.000 2.522 529 F HA 0.620 5.147 4.527 0.000 0.000 0.324 529 F C -1.961 173.675 175.800 -0.274 0.000 1.077 529 F CA -2.143 55.530 58.000 -0.544 0.000 0.944 529 F CB 1.723 40.154 39.000 -0.947 0.000 1.175 529 F HN 0.442 nan 8.300 nan 0.000 0.468 530 P HA 0.208 nan 4.420 nan 0.000 0.271 530 P C -0.855 176.489 177.300 0.074 0.000 1.218 530 P CA -0.354 62.759 63.100 0.022 0.000 0.780 530 P CB 0.716 32.428 31.700 0.021 0.000 0.901 531 A N 1.863 124.726 122.820 0.072 0.000 2.561 531 A HA 0.371 4.692 4.320 0.000 0.000 0.234 531 A C 1.540 179.169 177.584 0.074 0.000 1.055 531 A CA 0.931 53.014 52.037 0.077 0.000 0.756 531 A CB -1.304 17.739 19.000 0.072 0.000 0.986 531 A HN 0.962 nan 8.150 nan 0.000 0.505 532 G N 0.517 109.355 108.800 0.063 0.000 2.268 532 G HA2 -0.265 3.696 3.960 0.000 0.000 0.240 532 G HA3 -0.265 3.696 3.960 0.000 0.000 0.240 532 G C 0.361 175.287 174.900 0.044 0.000 1.010 532 G CA 0.717 45.844 45.100 0.046 0.000 0.618 532 G HN 1.512 nan 8.290 nan 0.000 0.516 533 H N 2.264 121.315 119.070 -0.033 0.000 3.094 533 H HA 0.427 4.984 4.556 0.000 0.000 0.320 533 H C 0.467 175.732 175.328 -0.105 0.000 1.000 533 H CA 0.596 56.608 56.048 -0.060 0.000 1.413 533 H CB 0.577 30.295 29.762 -0.073 0.000 1.405 533 H HN 0.036 nan 8.280 nan 0.000 0.586 534 K N 5.384 125.572 120.400 -0.355 0.000 2.284 534 K HA 0.196 4.516 4.320 0.000 0.000 0.287 534 K C -0.529 175.938 176.600 -0.222 0.000 1.081 534 K CA -0.167 55.985 56.287 -0.225 0.000 0.910 534 K CB 0.418 32.814 32.500 -0.173 0.000 1.088 534 K HN 0.460 nan 8.250 nan 0.000 0.478 535 c N 1.294 119.805 118.600 -0.148 0.000 2.564 535 c HA 0.491 5.061 4.570 0.000 0.000 0.381 535 c C 0.059 174.108 174.090 -0.068 0.000 1.297 535 c CA -0.752 55.499 56.329 -0.130 0.000 1.846 535 c CB 1.524 43.924 42.510 -0.184 0.000 2.198 535 c HN 0.705 nan 8.230 nan 0.000 0.507 536 Q N 1.154 120.938 119.800 -0.027 0.000 2.292 536 Q HA 0.699 5.039 4.340 0.000 0.000 0.270 536 Q C -1.179 174.836 176.000 0.025 0.000 1.024 536 Q CA -0.266 55.555 55.803 0.030 0.000 0.768 536 Q CB 1.272 30.076 28.738 0.109 0.000 1.250 536 Q HN 0.784 nan 8.270 nan 0.000 0.447 537 I N -0.036 120.543 120.570 0.014 0.000 2.676 537 I HA 1.000 5.170 4.170 0.000 0.000 0.309 537 I C -0.800 175.263 176.117 -0.091 0.000 0.990 537 I CA -0.902 60.407 61.300 0.016 0.000 1.168 537 I CB 1.987 40.049 38.000 0.104 0.000 1.343 537 I HN 0.602 nan 8.210 nan 0.000 0.482 538 A N 2.820 125.549 122.820 -0.152 0.000 2.566 538 A HA 0.930 5.251 4.320 0.000 0.000 0.297 538 A C -0.513 176.917 177.584 -0.257 0.000 1.059 538 A CA 0.017 51.864 52.037 -0.317 0.000 0.691 538 A CB 1.425 19.980 19.000 -0.742 0.000 1.282 538 A HN 1.415 nan 8.150 nan 0.000 0.401 539 G N -0.486 108.119 108.800 -0.325 0.000 2.441 539 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 539 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 539 G C -0.818 173.899 174.900 -0.305 0.000 1.393 539 G CA -0.414 44.531 45.100 -0.259 0.000 0.796 539 G HN 0.762 nan 8.290 nan 0.000 0.494 540 W N 1.047 122.439 121.300 0.154 0.000 3.102 540 W HA 0.359 5.019 4.660 0.000 0.000 0.401 540 W C 1.109 177.657 176.519 0.047 0.000 1.070 540 W CA -0.135 57.251 57.345 0.068 0.000 1.921 540 W CB 0.740 30.214 29.460 0.023 0.000 1.118 540 W HN 0.772 nan 8.180 nan 0.000 0.647 541 G N 0.025 108.968 108.800 0.239 0.000 2.653 541 G HA2 0.055 4.015 3.960 0.000 0.000 0.265 541 G HA3 0.055 4.015 3.960 0.000 0.000 0.265 541 G C -0.238 174.727 174.900 0.108 0.000 1.237 541 G CA -0.481 44.690 45.100 0.118 0.000 0.946 541 G HN 0.255 nan 8.290 nan 0.000 0.522 542 H N -1.056 117.995 119.070 -0.032 0.000 2.998 542 H HA -0.004 4.553 4.556 0.000 0.000 0.353 542 H C 1.067 176.381 175.328 -0.024 0.000 1.099 542 H CA -0.262 55.752 56.048 -0.057 0.000 1.393 542 H CB 0.951 30.672 29.762 -0.068 0.000 1.343 542 H HN 0.209 nan 8.280 nan 0.000 0.609 543 L N 0.607 121.890 121.223 0.100 0.000 2.416 543 L HA 0.127 4.467 4.340 0.000 0.000 0.216 543 L C 0.393 177.288 176.870 0.040 0.000 1.098 543 L CA 0.494 55.364 54.840 0.049 0.000 0.840 543 L CB 0.157 42.230 42.059 0.023 0.000 0.981 543 L HN 0.618 nan 8.230 nan 0.000 0.462 544 D N -1.164 119.261 120.400 0.042 0.000 2.661 544 D HA 0.056 4.696 4.640 0.000 0.000 0.228 544 D C 0.528 176.859 176.300 0.051 0.000 1.183 544 D CA -0.530 53.487 54.000 0.029 0.000 0.844 544 D CB 1.683 42.482 40.800 -0.002 0.000 1.555 544 D HN 0.027 nan 8.370 nan 0.000 0.453 545 E N 1.225 121.456 120.200 0.051 0.000 2.204 545 E HA -0.159 4.191 4.350 0.000 0.000 0.195 545 E C 0.146 176.775 176.600 0.047 0.000 0.990 545 E CA 0.931 57.373 56.400 0.070 0.000 0.821 545 E CB 0.127 29.858 29.700 0.051 0.000 0.750 545 E HN 0.335 nan 8.360 nan 0.000 0.477 546 N N 0.140 118.842 118.700 0.003 0.000 2.275 546 N HA 0.089 4.829 4.740 0.000 0.000 0.236 546 N C -1.126 174.340 175.510 -0.074 0.000 1.154 546 N CA 0.089 53.124 53.050 -0.025 0.000 0.866 546 N CB 1.925 40.403 38.487 -0.015 0.000 1.093 546 N HN -0.087 nan 8.380 nan 0.000 0.515 547 V N 0.886 120.726 119.914 -0.124 0.000 2.327 547 V HA 0.168 4.288 4.120 0.000 0.000 0.272 547 V C 0.464 176.296 176.094 -0.436 0.000 1.019 547 V CA -0.781 61.404 62.300 -0.191 0.000 0.814 547 V CB 1.218 32.968 31.823 -0.121 0.000 1.040 547 V HN 0.111 nan 8.190 nan 0.000 0.440 548 S N 3.444 118.847 115.700 -0.494 0.000 2.576 548 S HA 0.594 5.064 4.470 0.000 0.000 0.272 548 S C 0.432 174.680 174.600 -0.586 0.000 1.352 548 S CA 0.954 58.680 58.200 -0.790 0.000 1.021 548 S CB 0.792 63.768 63.200 -0.374 0.000 0.887 548 S HN 2.186 nan 8.310 nan 0.000 0.542 549 G N 1.925 110.377 108.800 -0.579 0.000 3.226 549 G HA2 -0.009 3.951 3.960 0.000 0.000 0.685 549 G HA3 -0.009 3.951 3.960 0.000 0.000 0.685 549 G C -1.007 173.730 174.900 -0.272 0.000 1.207 549 G CA -0.773 44.126 45.100 -0.336 0.000 0.877 549 G HN 0.689 nan 8.290 nan 0.000 0.585 550 Y N 1.043 121.239 120.300 -0.173 0.000 2.459 550 Y HA 0.451 5.002 4.550 0.000 0.000 0.349 550 Y C 1.541 177.331 175.900 -0.184 0.000 1.266 550 Y CA 0.981 58.871 58.100 -0.349 0.000 1.483 550 Y CB 0.793 38.561 38.460 -1.153 0.000 1.362 550 Y HN 0.676 nan 8.280 nan 0.000 0.628 551 S N 0.327 116.075 115.700 0.080 0.000 2.523 551 S HA 0.127 4.598 4.470 0.000 0.000 0.275 551 S C 0.958 175.702 174.600 0.239 0.000 1.281 551 S CA -0.282 58.001 58.200 0.138 0.000 1.050 551 S CB 0.316 63.596 63.200 0.134 0.000 0.937 551 S HN 0.738 nan 8.310 nan 0.000 0.492 552 S N 3.311 119.148 115.700 0.228 0.000 2.481 552 S HA 0.086 4.556 4.470 0.000 0.000 0.231 552 S C 0.781 175.650 174.600 0.447 0.000 0.996 552 S CA 0.169 58.561 58.200 0.318 0.000 0.942 552 S CB -0.131 63.212 63.200 0.239 0.000 0.768 552 S HN 0.541 nan 8.310 nan 0.000 0.520 553 S N 0.226 116.116 115.700 0.316 0.000 2.548 553 S HA 0.586 5.056 4.470 0.000 0.000 0.286 553 S C -0.886 173.647 174.600 -0.112 0.000 1.098 553 S CA -0.943 57.294 58.200 0.061 0.000 0.930 553 S CB 1.186 64.379 63.200 -0.012 0.000 1.070 553 S HN 0.352 nan 8.310 nan 0.000 0.480 554 L N 4.541 125.499 121.223 -0.442 0.000 2.559 554 L HA 0.310 4.650 4.340 0.000 0.000 0.274 554 L C 0.130 176.763 176.870 -0.395 0.000 1.205 554 L CA 1.196 55.578 54.840 -0.763 0.000 0.907 554 L CB -0.099 41.587 42.059 -0.623 0.000 1.153 554 L HN 0.674 nan 8.230 nan 0.000 0.490 555 R N 4.250 124.527 120.500 -0.371 0.000 2.732 555 R HA 0.591 4.931 4.340 0.000 0.000 0.278 555 R C -0.876 175.325 176.300 -0.165 0.000 0.976 555 R CA -0.788 55.210 56.100 -0.171 0.000 0.963 555 R CB 1.834 32.074 30.300 -0.099 0.000 1.150 555 R HN 0.788 nan 8.270 nan 0.000 0.478 556 E N 0.650 120.813 120.200 -0.062 0.000 2.393 556 E HA 0.804 5.154 4.350 0.000 0.000 0.273 556 E C -1.641 174.965 176.600 0.010 0.000 0.918 556 E CA -1.216 55.161 56.400 -0.038 0.000 0.773 556 E CB 2.278 32.031 29.700 0.088 0.000 1.275 556 E HN 0.582 nan 8.360 nan 0.000 0.451 557 A N 1.678 124.513 122.820 0.025 0.000 2.612 557 A HA 0.535 4.856 4.320 0.000 0.000 0.293 557 A C -1.587 176.038 177.584 0.069 0.000 1.075 557 A CA -0.860 51.209 52.037 0.054 0.000 0.680 557 A CB 1.314 20.353 19.000 0.065 0.000 1.279 557 A HN 0.542 nan 8.150 nan 0.000 0.411 558 L N 1.492 122.771 121.223 0.093 0.000 2.289 558 L HA 0.663 5.004 4.340 0.000 0.000 0.285 558 L C -0.504 176.447 176.870 0.134 0.000 1.049 558 L CA -0.891 54.001 54.840 0.087 0.000 0.804 558 L CB 1.575 43.682 42.059 0.079 0.000 1.195 558 L HN 0.719 nan 8.230 nan 0.000 0.428 559 V N 1.857 121.777 119.914 0.011 0.000 2.709 559 V HA 0.660 4.780 4.120 0.000 0.000 0.308 559 V C -2.685 173.283 176.094 -0.209 0.000 1.062 559 V CA -2.170 60.051 62.300 -0.132 0.000 0.901 559 V CB 1.771 33.522 31.823 -0.121 0.000 1.003 559 V HN 0.516 nan 8.190 nan 0.000 0.425 560 P HA 0.426 nan 4.420 nan 0.000 0.284 560 P C -0.360 176.838 177.300 -0.169 0.000 1.253 560 P CA -0.467 62.511 63.100 -0.204 0.000 0.800 560 P CB 1.375 32.961 31.700 -0.190 0.000 0.961 561 L N 2.677 123.851 121.223 -0.082 0.000 2.499 561 L HA 0.122 4.462 4.340 0.000 0.000 0.273 561 L C 0.670 177.552 176.870 0.021 0.000 1.195 561 L CA -0.295 54.529 54.840 -0.025 0.000 0.882 561 L CB 0.091 42.173 42.059 0.039 0.000 1.133 561 L HN 0.138 nan 8.230 nan 0.000 0.483 562 V N 3.350 123.292 119.914 0.047 0.000 2.509 562 V HA 0.340 4.460 4.120 0.000 0.000 0.284 562 V C 0.795 176.974 176.094 0.142 0.000 1.047 562 V CA -0.686 61.695 62.300 0.134 0.000 0.952 562 V CB 1.477 33.413 31.823 0.189 0.000 0.988 562 V HN 0.925 nan 8.190 nan 0.000 0.469 563 A N 3.258 126.165 122.820 0.146 0.000 2.540 563 A HA 0.074 4.394 4.320 0.000 0.000 0.239 563 A C 1.264 178.939 177.584 0.151 0.000 1.061 563 A CA -0.118 51.997 52.037 0.130 0.000 0.758 563 A CB -0.088 18.977 19.000 0.108 0.000 0.991 563 A HN 0.941 nan 8.150 nan 0.000 0.502 564 D N 0.312 120.791 120.400 0.131 0.000 2.133 564 D HA -0.207 4.433 4.640 0.000 0.000 0.195 564 D C 1.572 177.952 176.300 0.133 0.000 0.997 564 D CA 1.937 56.009 54.000 0.120 0.000 0.840 564 D CB -0.197 40.659 40.800 0.093 0.000 0.947 564 D HN 0.836 nan 8.370 nan 0.000 0.452 565 H N 1.561 120.667 119.070 0.059 0.000 2.353 565 H HA -0.052 4.504 4.556 0.000 0.000 0.300 565 H C 1.841 177.204 175.328 0.057 0.000 1.090 565 H CA 1.372 57.449 56.048 0.048 0.000 1.327 565 H CB 0.279 30.057 29.762 0.027 0.000 1.383 565 H HN 0.091 nan 8.280 nan 0.000 0.508 566 K N -0.288 120.261 120.400 0.248 0.000 2.057 566 K HA -0.118 4.202 4.320 0.000 0.000 0.206 566 K C 2.663 179.381 176.600 0.198 0.000 1.050 566 K CA 1.073 57.473 56.287 0.189 0.000 0.935 566 K CB -0.333 32.263 32.500 0.161 0.000 0.715 566 K HN 0.223 nan 8.250 nan 0.000 0.439 567 c N 1.505 120.234 118.600 0.215 0.000 2.398 567 c HA -0.125 4.445 4.570 0.000 0.000 0.276 567 c C 2.566 176.771 174.090 0.191 0.000 1.222 567 c CA 1.850 58.314 56.329 0.225 0.000 1.746 567 c CB -0.782 41.830 42.510 0.171 0.000 2.039 567 c HN 0.556 nan 8.230 nan 0.000 0.470 568 S N 0.468 116.226 115.700 0.095 0.000 2.597 568 S HA 0.175 4.645 4.470 0.000 0.000 0.224 568 S C 0.459 175.050 174.600 -0.015 0.000 0.955 568 S CA 0.411 58.649 58.200 0.063 0.000 0.933 568 S CB -0.596 62.622 63.200 0.030 0.000 0.788 568 S HN 0.812 nan 8.310 nan 0.000 0.488 569 S N 2.184 117.860 115.700 -0.040 0.000 2.576 569 S HA 0.291 4.762 4.470 0.000 0.000 0.276 569 S C -1.267 173.322 174.600 -0.019 0.000 1.339 569 S CA -0.982 57.171 58.200 -0.079 0.000 1.039 569 S CB 0.712 63.877 63.200 -0.058 0.000 0.902 569 S HN 0.146 nan 8.310 nan 0.000 0.516 570 P HA -0.176 nan 4.420 nan 0.000 0.216 570 P C 1.186 178.470 177.300 -0.026 0.000 1.150 570 P CA 1.335 64.428 63.100 -0.012 0.000 0.837 570 P CB -0.087 31.602 31.700 -0.018 0.000 0.786 571 E N -0.185 119.982 120.200 -0.055 0.000 2.418 571 E HA -0.019 4.331 4.350 0.000 0.000 0.197 571 E C 1.572 178.115 176.600 -0.096 0.000 1.026 571 E CA 0.596 56.933 56.400 -0.105 0.000 0.862 571 E CB -1.011 28.583 29.700 -0.177 0.000 0.799 571 E HN 0.158 nan 8.360 nan 0.000 0.518 572 V N -0.335 119.545 119.914 -0.056 0.000 4.168 572 V HA 0.001 4.122 4.120 0.000 0.000 0.181 572 V C 1.301 177.236 176.094 -0.264 0.000 1.177 572 V CA 0.426 62.648 62.300 -0.131 0.000 1.470 572 V CB -0.561 31.299 31.823 0.061 0.000 1.783 572 V HN 0.018 nan 8.190 nan 0.000 0.431 573 Y N 0.528 120.894 120.300 0.110 0.000 2.442 573 Y HA 0.501 5.052 4.550 0.000 0.000 0.250 573 Y C 1.629 177.602 175.900 0.122 0.000 1.113 573 Y CA 0.227 58.411 58.100 0.141 0.000 1.273 573 Y CB -0.142 38.413 38.460 0.158 0.000 1.138 573 Y HN 0.624 nan 8.280 nan 0.000 0.522 574 G N 1.534 110.444 108.800 0.183 0.000 2.672 574 G HA2 -0.435 3.525 3.960 0.000 0.000 0.324 574 G HA3 -0.435 3.525 3.960 0.000 0.000 0.324 574 G C 1.576 176.543 174.900 0.111 0.000 1.286 574 G CA 1.090 46.253 45.100 0.106 0.000 1.004 574 G HN 0.600 nan 8.290 nan 0.000 0.548 575 A N -0.792 122.077 122.820 0.083 0.000 2.172 575 A HA 0.131 4.451 4.320 0.000 0.000 0.216 575 A C 1.910 179.539 177.584 0.075 0.000 1.154 575 A CA 2.142 54.215 52.037 0.061 0.000 0.701 575 A CB -0.325 18.697 19.000 0.036 0.000 0.789 575 A HN 0.588 nan 8.150 nan 0.000 0.465 576 D N -0.124 120.351 120.400 0.126 0.000 2.312 576 D HA -0.008 4.632 4.640 0.000 0.000 0.211 576 D C 0.356 176.761 176.300 0.176 0.000 0.964 576 D CA 0.465 54.535 54.000 0.118 0.000 0.877 576 D CB -0.001 40.899 40.800 0.167 0.000 0.924 576 D HN 0.239 nan 8.370 nan 0.000 0.515 577 I N 2.030 122.724 120.570 0.206 0.000 2.379 577 I HA 0.002 4.172 4.170 0.000 0.000 0.290 577 I C 1.076 177.251 176.117 0.097 0.000 1.063 577 I CA -0.132 61.279 61.300 0.186 0.000 1.351 577 I CB 0.525 38.622 38.000 0.162 0.000 1.410 577 I HN -0.168 nan 8.210 nan 0.000 0.505 578 S N 8.864 124.610 115.700 0.076 0.000 2.687 578 S HA 0.533 5.004 4.470 0.000 0.000 0.283 578 S C -1.634 172.963 174.600 -0.005 0.000 1.170 578 S CA -1.190 57.017 58.200 0.012 0.000 1.008 578 S CB 1.705 64.885 63.200 -0.033 0.000 1.026 578 S HN 0.486 nan 8.310 nan 0.000 0.541 579 P HA -0.016 nan 4.420 nan 0.000 0.231 579 P C 0.126 177.375 177.300 -0.085 0.000 1.158 579 P CA 0.749 63.820 63.100 -0.049 0.000 0.763 579 P CB -0.215 31.454 31.700 -0.052 0.000 0.805 580 N N -0.770 117.868 118.700 -0.102 0.000 2.270 580 N HA 0.158 4.898 4.740 0.000 0.000 0.198 580 N C 0.764 176.274 175.510 0.001 0.000 1.117 580 N CA 0.389 53.383 53.050 -0.094 0.000 0.845 580 N CB 0.163 38.531 38.487 -0.197 0.000 0.980 580 N HN 0.323 nan 8.380 nan 0.000 0.486 581 M N 0.404 120.010 119.600 0.010 0.000 2.761 581 M HA 0.554 5.034 4.480 0.000 0.000 0.305 581 M C -1.158 175.148 176.300 0.010 0.000 1.235 581 M CA -1.104 54.222 55.300 0.044 0.000 0.850 581 M CB 2.486 35.150 32.600 0.107 0.000 1.744 581 M HN -0.127 nan 8.290 nan 0.000 0.480 582 L N -1.466 119.763 121.223 0.010 0.000 2.653 582 L HA 0.722 5.062 4.340 0.000 0.000 0.257 582 L C -1.629 175.265 176.870 0.041 0.000 0.969 582 L CA -0.701 54.149 54.840 0.018 0.000 0.869 582 L CB 1.184 43.234 42.059 -0.016 0.000 1.439 582 L HN 0.724 nan 8.230 nan 0.000 0.414 583 c N 1.471 120.103 118.600 0.054 0.000 2.351 583 c HA 1.036 5.606 4.570 0.000 0.000 0.359 583 c C 0.546 174.654 174.090 0.030 0.000 1.193 583 c CA 0.406 56.770 56.329 0.060 0.000 2.270 583 c CB 0.855 43.411 42.510 0.078 0.000 2.369 583 c HN 1.234 nan 8.230 nan 0.000 0.553 584 A N 1.235 124.065 122.820 0.017 0.000 2.594 584 A HA 0.884 5.204 4.320 0.000 0.000 0.296 584 A C -0.244 177.272 177.584 -0.113 0.000 1.061 584 A CA 0.428 52.396 52.037 -0.115 0.000 0.689 584 A CB 0.867 19.651 19.000 -0.360 0.000 1.280 584 A HN 2.407 nan 8.150 nan 0.000 0.406 585 G N -0.189 108.435 108.800 -0.294 0.000 2.295 585 G HA2 0.333 4.293 3.960 0.000 0.000 0.195 585 G HA3 0.333 4.293 3.960 0.000 0.000 0.195 585 G C -1.181 173.298 174.900 -0.701 0.000 1.269 585 G CA -0.103 44.743 45.100 -0.424 0.000 1.170 585 G HN 1.521 nan 8.290 nan 0.000 0.511 586 Y N -1.163 119.042 120.300 -0.158 0.000 2.570 586 Y HA 0.711 5.262 4.550 0.001 0.000 0.345 586 Y C 0.547 176.278 175.900 -0.282 0.000 1.014 586 Y CA -0.724 57.311 58.100 -0.109 0.000 1.063 586 Y CB 1.670 40.126 38.460 -0.006 0.000 1.272 586 Y HN 0.365 nan 8.280 nan 0.000 0.477 587 F N -0.444 119.606 119.950 0.167 0.000 2.731 587 F HA 0.068 4.595 4.527 0.000 0.000 0.298 587 F C 0.642 176.435 175.800 -0.012 0.000 1.106 587 F CA -0.220 57.822 58.000 0.070 0.000 1.329 587 F CB 0.460 39.513 39.000 0.089 0.000 1.100 587 F HN 0.430 nan 8.300 nan 0.000 0.592 588 D N -0.077 120.433 120.400 0.184 0.000 2.930 588 D HA 0.091 4.731 4.640 0.000 0.000 0.304 588 D C -0.057 176.245 176.300 0.002 0.000 1.298 588 D CA -0.405 53.628 54.000 0.054 0.000 0.949 588 D CB -0.719 40.117 40.800 0.061 0.000 1.013 588 D HN 0.101 nan 8.370 nan 0.000 0.510 589 C N 0.974 120.268 119.300 -0.010 0.000 2.231 589 C HA -0.183 4.277 4.460 0.000 0.000 0.182 589 C C 0.955 175.920 174.990 -0.042 0.000 1.287 589 C CA 0.559 59.565 59.018 -0.020 0.000 2.775 589 C CB -2.043 25.678 27.740 -0.031 0.000 1.687 589 C HN 0.694 nan 8.230 nan 0.000 0.264 590 K N 1.355 121.729 120.400 -0.045 0.000 3.794 590 K HA 0.491 4.811 4.320 0.000 0.000 0.302 590 K C 0.834 177.399 176.600 -0.058 0.000 0.990 590 K CA 0.220 56.421 56.287 -0.145 0.000 1.564 590 K CB 0.623 32.842 32.500 -0.469 0.000 3.353 590 K HN 0.566 nan 8.250 nan 0.000 1.009 591 S N 0.142 115.824 115.700 -0.031 0.000 2.672 591 S HA 0.492 4.962 4.470 0.000 0.000 0.276 591 S C -0.592 174.107 174.600 0.165 0.000 1.207 591 S CA -0.451 57.797 58.200 0.080 0.000 1.002 591 S CB 1.489 64.747 63.200 0.095 0.000 0.998 591 S HN 0.555 nan 8.310 nan 0.000 0.542 592 D N -1.320 119.145 120.400 0.110 0.000 2.926 592 D HA 0.488 5.128 4.640 0.000 0.000 0.282 592 D C -1.066 175.270 176.300 0.059 0.000 1.201 592 D CA -0.160 53.895 54.000 0.091 0.000 0.735 592 D CB 1.012 41.848 40.800 0.060 0.000 1.257 592 D HN 0.878 nan 8.370 nan 0.000 0.428 593 A N 0.042 122.884 122.820 0.037 0.000 2.271 593 A HA 0.768 5.088 4.320 0.000 0.000 0.288 593 A C -0.090 177.484 177.584 -0.018 0.000 1.094 593 A CA -0.181 51.859 52.037 0.005 0.000 0.828 593 A CB 0.896 19.875 19.000 -0.035 0.000 1.091 593 A HN 0.666 nan 8.150 nan 0.000 0.493 594 c N -1.235 117.353 118.600 -0.021 0.000 3.340 594 c HA 0.570 5.140 4.570 0.000 0.000 0.333 594 c C -0.936 173.096 174.090 -0.097 0.000 1.464 594 c CA -0.546 55.760 56.329 -0.038 0.000 1.337 594 c CB 1.189 43.698 42.510 -0.001 0.000 1.740 594 c HN 0.988 nan 8.230 nan 0.000 0.450 595 Q N 0.778 120.462 119.800 -0.193 0.000 2.269 595 Q HA 0.413 4.754 4.340 0.000 0.000 0.300 595 Q C 0.962 176.729 176.000 -0.389 0.000 1.070 595 Q CA 2.096 57.726 55.803 -0.289 0.000 0.957 595 Q CB 0.149 28.660 28.738 -0.378 0.000 1.131 595 Q HN 1.438 nan 8.270 nan 0.000 0.377 596 G N 2.562 111.319 108.800 -0.072 0.000 2.238 596 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 596 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 596 G C 0.450 175.529 174.900 0.299 0.000 0.996 596 G CA 0.105 45.315 45.100 0.182 0.000 0.632 596 G HN 0.624 nan 8.290 nan 0.000 0.503 597 D N 0.985 121.470 120.400 0.142 0.000 2.354 597 D HA 0.209 4.849 4.640 0.000 0.000 0.209 597 D C 1.266 177.627 176.300 0.101 0.000 1.015 597 D CA 0.563 54.645 54.000 0.138 0.000 0.867 597 D CB 0.248 41.085 40.800 0.063 0.000 0.933 597 D HN 0.319 nan 8.370 nan 0.000 0.520 598 S N -0.412 115.343 115.700 0.092 0.000 2.573 598 S HA 0.238 4.708 4.470 0.000 0.000 0.297 598 S C 1.554 176.164 174.600 0.016 0.000 1.280 598 S CA 1.013 59.264 58.200 0.085 0.000 1.061 598 S CB 0.755 64.064 63.200 0.181 0.000 0.812 598 S HN 0.509 nan 8.310 nan 0.000 0.500 599 G N 2.395 111.204 108.800 0.015 0.000 2.253 599 G HA2 -0.201 3.759 3.960 0.000 0.000 0.251 599 G HA3 -0.201 3.759 3.960 0.000 0.000 0.251 599 G C 0.432 175.368 174.900 0.061 0.000 0.998 599 G CA 0.010 45.113 45.100 0.006 0.000 0.621 599 G HN 1.155 nan 8.290 nan 0.000 0.524 600 G N 1.231 110.082 108.800 0.086 0.000 2.527 600 G HA2 0.553 4.513 3.960 0.000 0.000 0.248 600 G HA3 0.553 4.513 3.960 0.000 0.000 0.248 600 G C -1.762 173.222 174.900 0.140 0.000 1.231 600 G CA -0.109 45.062 45.100 0.118 0.000 0.838 600 G HN 0.364 nan 8.290 nan 0.000 0.570 601 P HA 0.184 nan 4.420 nan 0.000 0.282 601 P C -0.643 176.744 177.300 0.144 0.000 1.249 601 P CA -0.661 62.529 63.100 0.150 0.000 0.806 601 P CB 1.761 33.553 31.700 0.153 0.000 0.984 602 L N 2.702 123.994 121.223 0.115 0.000 2.288 602 L HA 0.534 4.874 4.340 0.000 0.000 0.283 602 L C -0.279 176.590 176.870 -0.001 0.000 1.072 602 L CA -0.577 54.255 54.840 -0.013 0.000 0.862 602 L CB -0.498 41.407 42.059 -0.257 0.000 1.245 602 L HN 0.370 nan 8.230 nan 0.000 0.432 603 A N 4.703 127.536 122.820 0.021 0.000 2.289 603 A HA 0.618 4.938 4.320 0.000 0.000 0.298 603 A C -0.420 177.126 177.584 -0.064 0.000 1.208 603 A CA -0.426 51.615 52.037 0.007 0.000 0.845 603 A CB 0.225 19.279 19.000 0.089 0.000 1.125 603 A HN 0.759 nan 8.150 nan 0.000 0.517 604 c N 1.848 120.349 118.600 -0.166 0.000 2.417 604 c HA 0.622 5.192 4.570 0.000 0.000 0.324 604 c C 0.370 174.360 174.090 -0.167 0.000 1.240 604 c CA -0.550 55.538 56.329 -0.402 0.000 1.632 604 c CB 0.803 42.541 42.510 -1.287 0.000 2.241 604 c HN 0.952 nan 8.230 nan 0.000 0.499 605 E N 1.780 121.981 120.200 0.003 0.000 2.204 605 E HA 0.501 4.852 4.350 0.000 0.000 0.276 605 E C -0.733 176.093 176.600 0.377 0.000 0.974 605 E CA -0.412 56.112 56.400 0.207 0.000 0.815 605 E CB 0.984 30.766 29.700 0.136 0.000 1.119 605 E HN 0.626 nan 8.360 nan 0.000 0.393 606 K N 3.280 123.928 120.400 0.413 0.000 2.615 606 K HA 0.208 4.528 4.320 0.000 0.000 0.249 606 K C -1.185 175.566 176.600 0.251 0.000 0.977 606 K CA -0.480 56.002 56.287 0.325 0.000 0.833 606 K CB 0.637 33.267 32.500 0.217 0.000 1.208 606 K HN 0.630 nan 8.250 nan 0.000 0.443 607 N N 2.790 121.588 118.700 0.164 0.000 2.740 607 N HA -0.198 4.543 4.740 0.000 0.000 0.248 607 N C 0.440 176.019 175.510 0.115 0.000 1.062 607 N CA 1.561 54.681 53.050 0.118 0.000 0.704 607 N CB -1.139 37.408 38.487 0.102 0.000 0.968 607 N HN 1.053 nan 8.380 nan 0.000 0.547 608 G N -2.919 105.950 108.800 0.116 0.000 2.166 608 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 608 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 608 G C 0.041 174.994 174.900 0.088 0.000 0.986 608 G CA 0.484 45.638 45.100 0.090 0.000 0.683 608 G HN 0.587 nan 8.290 nan 0.000 0.527 609 V N 0.441 120.424 119.914 0.115 0.000 2.513 609 V HA 0.806 4.926 4.120 0.000 0.000 0.299 609 V C 0.662 176.718 176.094 -0.064 0.000 1.035 609 V CA -0.485 61.810 62.300 -0.007 0.000 0.889 609 V CB 1.704 33.491 31.823 -0.060 0.000 0.988 609 V HN 1.022 nan 8.190 nan 0.000 0.440 610 A N 4.459 127.131 122.820 -0.246 0.000 2.331 610 A HA 0.758 5.078 4.320 0.000 0.000 0.283 610 A C -1.181 176.066 177.584 -0.562 0.000 1.142 610 A CA -0.116 51.743 52.037 -0.296 0.000 0.812 610 A CB 0.156 18.897 19.000 -0.430 0.000 1.074 610 A HN 0.732 nan 8.150 nan 0.000 0.497 611 Y N 0.949 121.163 120.300 -0.144 0.000 2.425 611 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 611 Y C -0.053 175.811 175.900 -0.061 0.000 0.969 611 Y CA -0.816 57.249 58.100 -0.059 0.000 1.052 611 Y CB 2.015 40.562 38.460 0.145 0.000 1.215 611 Y HN 0.561 nan 8.280 nan 0.000 0.451 612 L N 4.048 125.325 121.223 0.090 0.000 2.448 612 L HA 0.096 4.436 4.340 0.000 0.000 0.278 612 L C -0.009 176.981 176.870 0.199 0.000 1.201 612 L CA 0.445 55.331 54.840 0.078 0.000 1.036 612 L CB -0.879 41.197 42.059 0.027 0.000 1.325 612 L HN 0.772 nan 8.230 nan 0.000 0.441 613 Y N 3.271 123.602 120.300 0.052 0.000 2.448 613 Y HA 0.462 5.012 4.550 0.000 0.000 0.289 613 Y C 1.091 177.017 175.900 0.044 0.000 1.114 613 Y CA 0.305 58.447 58.100 0.071 0.000 1.235 613 Y CB 0.553 39.020 38.460 0.011 0.000 1.045 613 Y HN 0.488 nan 8.280 nan 0.000 0.554 614 G N -0.292 108.531 108.800 0.039 0.000 2.695 614 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 614 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 614 G C -1.941 173.043 174.900 0.141 0.000 1.410 614 G CA -0.792 44.321 45.100 0.022 0.000 0.844 614 G HN -0.019 nan 8.290 nan 0.000 0.478 615 I N 0.878 121.575 120.570 0.210 0.000 2.447 615 I HA 0.300 4.470 4.170 0.000 0.000 0.287 615 I C -0.065 176.183 176.117 0.219 0.000 1.023 615 I CA -0.714 60.701 61.300 0.192 0.000 1.083 615 I CB 2.169 40.225 38.000 0.093 0.000 1.245 615 I HN 0.298 nan 8.210 nan 0.000 0.434 616 I N 4.938 125.618 120.570 0.185 0.000 2.828 616 I HA -0.138 4.032 4.170 0.000 0.000 0.292 616 I C 1.134 177.209 176.117 -0.069 0.000 1.206 616 I CA 0.981 62.220 61.300 -0.103 0.000 1.420 616 I CB 0.472 38.465 38.000 -0.012 0.000 1.368 616 I HN 0.733 nan 8.210 nan 0.000 0.556 617 S N 7.466 123.044 115.700 -0.203 0.000 3.429 617 S HA 0.292 4.762 4.470 0.000 0.000 0.237 617 S C -0.443 174.211 174.600 0.089 0.000 1.037 617 S CA -0.352 57.899 58.200 0.084 0.000 0.806 617 S CB 0.550 63.838 63.200 0.147 0.000 0.882 617 S HN 0.757 nan 8.310 nan 0.000 0.556 618 W N 0.183 121.319 121.300 -0.273 0.000 2.923 618 W HA 0.628 5.289 4.660 0.000 0.000 0.373 618 W C -0.633 175.723 176.519 -0.272 0.000 1.205 618 W CA -0.479 56.708 57.345 -0.264 0.000 1.180 618 W CB 0.370 29.668 29.460 -0.269 0.000 1.477 618 W HN 0.692 nan 8.180 nan 0.000 0.581 619 G N 0.403 109.253 108.800 0.084 0.000 2.387 619 G HA2 0.289 4.249 3.960 0.000 0.000 0.294 619 G HA3 0.289 4.249 3.960 0.000 0.000 0.294 619 G C -2.361 172.710 174.900 0.284 0.000 1.509 619 G CA -0.924 44.143 45.100 -0.054 0.000 0.806 619 G HN 0.531 nan 8.290 nan 0.000 0.546 620 D N 0.380 121.029 120.400 0.415 0.000 2.383 620 D HA 0.510 5.150 4.640 0.000 0.000 0.245 620 D C 1.234 177.641 176.300 0.177 0.000 1.263 620 D CA 2.034 56.232 54.000 0.329 0.000 0.936 620 D CB -0.002 41.011 40.800 0.355 0.000 1.053 620 D HN 1.434 nan 8.370 nan 0.000 0.507 621 G N 2.880 111.759 108.800 0.132 0.000 2.575 621 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 621 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 621 G C -0.462 174.478 174.900 0.066 0.000 1.264 621 G CA 0.025 45.176 45.100 0.085 0.000 0.935 621 G HN 0.739 nan 8.290 nan 0.000 0.568 622 c N 0.153 118.783 118.600 0.050 0.000 2.346 622 c HA 0.695 5.266 4.570 0.000 0.000 0.326 622 c C 1.198 175.306 174.090 0.031 0.000 1.224 622 c CA 0.571 56.921 56.329 0.036 0.000 1.408 622 c CB 0.297 42.831 42.510 0.039 0.000 2.089 622 c HN 2.655 nan 8.230 nan 0.000 0.456 623 G N 3.748 112.563 108.800 0.025 0.000 2.341 623 G HA2 -0.241 3.720 3.960 0.000 0.000 0.292 623 G HA3 -0.241 3.720 3.960 0.000 0.000 0.292 623 G C 0.017 174.924 174.900 0.011 0.000 1.021 623 G CA 0.724 45.837 45.100 0.023 0.000 0.905 623 G HN 0.935 nan 8.290 nan 0.000 0.508 624 R N -1.410 119.097 120.500 0.011 0.000 2.596 624 R HA 0.766 5.106 4.340 0.000 0.000 0.267 624 R C 0.512 176.800 176.300 -0.021 0.000 1.026 624 R CA -1.320 54.781 56.100 0.002 0.000 1.087 624 R CB 0.985 31.297 30.300 0.021 0.000 1.132 624 R HN 0.246 nan 8.270 nan 0.000 0.531 625 L N 3.018 124.212 121.223 -0.049 0.000 2.640 625 L HA -0.128 4.212 4.340 0.000 0.000 0.280 625 L C 0.109 176.925 176.870 -0.090 0.000 1.229 625 L CA 1.432 56.179 54.840 -0.155 0.000 0.919 625 L CB -0.684 41.251 42.059 -0.207 0.000 1.168 625 L HN 0.801 nan 8.230 nan 0.000 0.496 626 H N 1.724 120.853 119.070 0.098 0.000 3.641 626 H HA -0.136 4.420 4.556 0.000 0.000 0.193 626 H C -0.274 175.037 175.328 -0.028 0.000 1.013 626 H CA 1.205 57.344 56.048 0.152 0.000 1.212 626 H CB -0.881 28.930 29.762 0.082 0.000 1.089 626 H HN 0.516 nan 8.280 nan 0.000 0.339 627 K N 1.527 121.890 120.400 -0.061 0.000 2.478 627 K HA 0.328 4.648 4.320 0.000 0.000 0.236 627 K C -2.186 174.317 176.600 -0.161 0.000 1.021 627 K CA -1.526 54.630 56.287 -0.218 0.000 1.010 627 K CB 2.429 34.869 32.500 -0.100 0.000 1.331 627 K HN 0.150 nan 8.250 nan 0.000 0.470 628 P HA 0.108 nan 4.420 nan 0.000 0.293 628 P C 0.279 177.561 177.300 -0.030 0.000 1.298 628 P CA -0.317 62.639 63.100 -0.241 0.000 0.757 628 P CB 0.665 32.071 31.700 -0.490 0.000 1.262 629 G N -1.150 107.623 108.800 -0.046 0.000 2.400 629 G HA2 0.495 4.455 3.960 0.000 0.000 0.301 629 G HA3 0.495 4.455 3.960 0.000 0.000 0.301 629 G C -0.805 173.944 174.900 -0.252 0.000 1.154 629 G CA -0.455 44.550 45.100 -0.159 0.000 0.852 629 G HN 0.287 nan 8.290 nan 0.000 0.511 630 V N 1.670 121.134 119.914 -0.751 0.000 2.483 630 V HA 0.532 4.652 4.120 0.000 0.000 0.295 630 V C -0.936 174.734 176.094 -0.706 0.000 1.035 630 V CA -0.638 61.168 62.300 -0.824 0.000 0.896 630 V CB 0.933 31.649 31.823 -1.845 0.000 0.986 630 V HN 0.637 nan 8.190 nan 0.000 0.447 631 Y N 0.381 120.512 120.300 -0.282 0.000 2.545 631 Y HA 0.481 5.032 4.550 0.000 0.000 0.348 631 Y C 0.696 176.559 175.900 -0.062 0.000 1.002 631 Y CA -0.964 57.060 58.100 -0.126 0.000 1.039 631 Y CB 1.775 40.180 38.460 -0.091 0.000 1.271 631 Y HN 0.525 nan 8.280 nan 0.000 0.467 632 T N 2.381 117.022 114.554 0.144 0.000 2.888 632 T HA 0.078 4.428 4.350 0.000 0.000 0.301 632 T C 0.425 175.167 174.700 0.069 0.000 1.001 632 T CA -0.293 61.874 62.100 0.111 0.000 1.147 632 T CB 0.065 68.981 68.868 0.079 0.000 0.931 632 T HN 0.430 nan 8.240 nan 0.000 0.541 633 R N 3.990 124.523 120.500 0.054 0.000 3.268 633 R HA 0.187 4.527 4.340 0.000 0.000 0.217 633 R C 1.079 177.369 176.300 -0.017 0.000 1.568 633 R CA -0.266 55.785 56.100 -0.081 0.000 1.322 633 R CB -0.611 29.618 30.300 -0.119 0.000 1.280 633 R HN 0.536 nan 8.270 nan 0.000 0.667 634 V N 2.993 122.903 119.914 -0.006 0.000 2.370 634 V HA -0.353 3.767 4.120 0.000 0.000 0.252 634 V C 2.435 178.569 176.094 0.068 0.000 1.068 634 V CA 2.205 64.575 62.300 0.116 0.000 1.061 634 V CB -0.727 31.139 31.823 0.071 0.000 0.656 634 V HN 0.841 nan 8.190 nan 0.000 0.455 635 A N 0.638 123.419 122.820 -0.065 0.000 1.997 635 A HA -0.295 4.025 4.320 0.000 0.000 0.221 635 A C 1.989 179.515 177.584 -0.097 0.000 1.172 635 A CA 2.284 54.295 52.037 -0.043 0.000 0.645 635 A CB -0.733 18.238 19.000 -0.049 0.000 0.813 635 A HN 0.631 nan 8.150 nan 0.000 0.454 636 N N -1.450 117.103 118.700 -0.246 0.000 2.381 636 N HA -0.107 4.633 4.740 0.000 0.000 0.182 636 N C 0.686 175.911 175.510 -0.475 0.000 1.025 636 N CA 1.346 54.124 53.050 -0.454 0.000 0.888 636 N CB -0.390 37.620 38.487 -0.795 0.000 0.965 636 N HN 0.727 nan 8.380 nan 0.000 0.438 637 Y N -0.889 119.377 120.300 -0.058 0.000 2.467 637 Y HA 0.260 4.810 4.550 0.000 0.000 0.250 637 Y C 1.927 177.906 175.900 0.132 0.000 1.155 637 Y CA -0.341 57.758 58.100 -0.003 0.000 1.249 637 Y CB 0.013 38.397 38.460 -0.127 0.000 1.146 637 Y HN -0.224 nan 8.280 nan 0.000 0.524 638 V N 0.323 120.349 119.914 0.187 0.000 2.252 638 V HA -0.336 3.784 4.120 0.000 0.000 0.249 638 V C 1.884 178.059 176.094 0.135 0.000 1.056 638 V CA 2.370 64.758 62.300 0.147 0.000 1.022 638 V CB -0.282 31.597 31.823 0.092 0.000 0.641 638 V HN 0.381 nan 8.190 nan 0.000 0.445 639 D N -1.797 118.680 120.400 0.128 0.000 2.178 639 D HA -0.181 4.459 4.640 0.000 0.000 0.202 639 D C 1.748 178.130 176.300 0.137 0.000 0.974 639 D CA 1.114 55.172 54.000 0.097 0.000 0.841 639 D CB -0.167 40.679 40.800 0.076 0.000 0.953 639 D HN 0.671 nan 8.370 nan 0.000 0.478 640 W N 1.659 122.999 121.300 0.067 0.000 2.358 640 W HA -0.140 4.520 4.660 0.000 0.000 0.303 640 W C 2.075 178.603 176.519 0.015 0.000 1.208 640 W CA 1.179 58.584 57.345 0.099 0.000 1.274 640 W CB -0.356 29.277 29.460 0.287 0.000 1.138 640 W HN -0.136 nan 8.180 nan 0.000 0.515 641 I N 0.881 121.587 120.570 0.226 0.000 2.142 641 I HA -0.384 3.786 4.170 0.000 0.000 0.240 641 I C 2.242 178.193 176.117 -0.277 0.000 1.078 641 I CA 1.591 62.865 61.300 -0.043 0.000 1.343 641 I CB -0.894 37.163 38.000 0.094 0.000 1.046 641 I HN 0.010 nan 8.210 nan 0.000 0.405 642 N N 0.857 119.462 118.700 -0.158 0.000 2.205 642 N HA -0.199 4.541 4.740 0.000 0.000 0.186 642 N C 1.355 176.707 175.510 -0.264 0.000 1.015 642 N CA 1.398 54.331 53.050 -0.194 0.000 0.862 642 N CB -0.452 37.980 38.487 -0.091 0.000 0.986 642 N HN 0.369 nan 8.380 nan 0.000 0.429 643 D N 0.421 120.654 120.400 -0.279 0.000 2.178 643 D HA -0.075 4.566 4.640 0.000 0.000 0.202 643 D C 1.883 177.937 176.300 -0.411 0.000 0.974 643 D CA 0.755 54.575 54.000 -0.301 0.000 0.841 643 D CB 0.005 40.630 40.800 -0.291 0.000 0.953 643 D HN 0.120 nan 8.370 nan 0.000 0.478 644 R N -0.120 120.020 120.500 -0.601 0.000 2.193 644 R HA 0.194 4.535 4.340 0.000 0.000 0.213 644 R C 0.785 176.563 176.300 -0.870 0.000 1.055 644 R CA 0.332 55.987 56.100 -0.743 0.000 0.995 644 R CB 0.156 29.868 30.300 -0.979 0.000 0.893 644 R HN 0.169 nan 8.270 nan 0.000 0.459 645 I N 1.167 121.246 120.570 -0.819 0.000 2.517 645 I HA 0.320 4.490 4.170 0.000 0.000 0.289 645 I C -0.414 175.472 176.117 -0.385 0.000 1.149 645 I CA -0.539 60.293 61.300 -0.779 0.000 1.189 645 I CB 0.046 37.491 38.000 -0.925 0.000 1.641 645 I HN 0.039 nan 8.210 nan 0.000 0.560 646 R N 0.000 120.348 120.500 -0.253 0.000 2.786 646 R HA 0.000 4.340 4.340 0.000 0.000 0.208 646 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 646 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 646 R HN 0.000 nan 8.270 nan 0.000 0.535