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 3pfm_1_A DATA FIRST_RESID 406 DATA SEQUENCE SNADHHAWHR LLDRALSEQH FQLYFQPVVA ARDTHLVLHY KVLSRLLDEQ DATA SEQUENCE GQTIPAGRFL PWLERFGWTS RLDLLXLEQV LRQXASHEDC LALNLSAATL DATA SEQUENCE ADPHALNRVF EILRQHSDLG PRLTLEIGEE QLPEQAXLEQ LTRRLRELGF DATA SEQUENCE SLSLQRFGGR FSXIGNLARL GLAYLKIDGS YIRDIDQESD KRLFIEAIQR DATA SEQUENCE AAHSIDLPLI AERVETEGEL QVIREXGLYG VQGQLFGEPA PWG 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 406 S HA 0.000 nan 4.470 nan 0.000 0.327 406 S C 0.000 174.614 174.600 0.023 0.000 1.055 406 S CA 0.000 58.269 58.200 0.114 0.000 1.107 406 S CB 0.000 63.329 63.200 0.215 0.000 0.593 407 N N 1.540 120.201 118.700 -0.065 0.000 2.182 407 N HA 0.045 4.785 4.740 0.000 0.000 0.192 407 N C 2.106 177.639 175.510 0.039 0.000 1.007 407 N CA 2.751 55.745 53.050 -0.093 0.000 0.873 407 N CB -0.861 37.596 38.487 -0.050 0.000 0.998 407 N HN 1.367 nan 8.380 nan 0.000 0.436 408 A N 0.444 123.320 122.820 0.093 0.000 1.861 408 A HA 0.093 4.414 4.320 0.000 0.000 0.212 408 A C 2.059 179.780 177.584 0.228 0.000 1.199 408 A CA 1.682 53.808 52.037 0.149 0.000 0.613 408 A CB -0.404 18.659 19.000 0.106 0.000 0.846 408 A HN 0.486 nan 8.150 nan 0.000 0.446 409 D N -0.404 120.144 120.400 0.248 0.000 2.149 409 D HA -0.203 4.437 4.640 0.000 0.000 0.194 409 D C 1.661 178.146 176.300 0.308 0.000 1.001 409 D CA 1.736 55.910 54.000 0.289 0.000 0.849 409 D CB -0.498 40.559 40.800 0.428 0.000 0.939 409 D HN 0.699 nan 8.370 nan 0.000 0.449 410 H N -1.333 117.898 119.070 0.268 0.000 2.289 410 H HA -0.191 4.365 4.556 0.000 0.000 0.296 410 H C 2.127 177.634 175.328 0.299 0.000 1.091 410 H CA 1.545 57.825 56.048 0.385 0.000 1.274 410 H CB -0.123 29.907 29.762 0.447 0.000 1.364 410 H HN 0.289 nan 8.280 nan 0.000 0.490 411 H N 0.848 120.056 119.070 0.231 0.000 2.290 411 H HA -0.113 4.443 4.556 0.000 0.000 0.298 411 H C 2.304 177.684 175.328 0.086 0.000 1.087 411 H CA 1.747 57.853 56.048 0.098 0.000 1.291 411 H CB -0.384 29.405 29.762 0.045 0.000 1.369 411 H HN 0.349 nan 8.280 nan 0.000 0.492 412 A N 0.114 122.886 122.820 -0.079 0.000 1.873 412 A HA -0.228 4.093 4.320 0.000 0.000 0.218 412 A C 2.418 179.824 177.584 -0.296 0.000 1.193 412 A CA 1.853 53.741 52.037 -0.249 0.000 0.629 412 A CB -1.517 17.344 19.000 -0.231 0.000 0.826 412 A HN 0.699 nan 8.150 nan 0.000 0.447 413 W N -1.357 119.766 121.300 -0.294 0.000 2.388 413 W HA -0.106 4.554 4.660 0.000 0.000 0.294 413 W C 2.483 178.994 176.519 -0.012 0.000 1.212 413 W CA 1.318 58.467 57.345 -0.327 0.000 1.271 413 W CB -0.362 28.482 29.460 -1.028 0.000 1.126 413 W HN 0.599 nan 8.180 nan 0.000 0.535 414 H N 0.495 119.624 119.070 0.097 0.000 2.321 414 H HA -0.122 4.434 4.556 0.000 0.000 0.300 414 H C 2.102 177.408 175.328 -0.036 0.000 1.087 414 H CA 1.887 57.765 56.048 -0.283 0.000 1.319 414 H CB 0.006 29.425 29.762 -0.571 0.000 1.379 414 H HN -0.025 nan 8.280 nan 0.000 0.501 415 R N 0.424 120.927 120.500 0.005 0.000 2.189 415 R HA -0.058 4.282 4.340 0.000 0.000 0.223 415 R C 2.365 178.625 176.300 -0.068 0.000 1.092 415 R CA 0.683 56.744 56.100 -0.066 0.000 0.989 415 R CB -0.454 29.673 30.300 -0.288 0.000 0.876 415 R HN 0.336 nan 8.270 nan 0.000 0.457 416 L N -0.280 120.906 121.223 -0.061 0.000 1.993 416 L HA 0.011 4.351 4.340 0.000 0.000 0.206 416 L C 1.686 178.583 176.870 0.046 0.000 1.074 416 L CA 1.707 56.511 54.840 -0.061 0.000 0.746 416 L CB -0.560 41.398 42.059 -0.168 0.000 0.896 416 L HN 0.190 nan 8.230 nan 0.000 0.435 417 L N -0.259 121.095 121.223 0.218 0.000 2.083 417 L HA -0.189 4.151 4.340 0.000 0.000 0.209 417 L C 2.356 179.363 176.870 0.229 0.000 1.083 417 L CA 1.398 56.443 54.840 0.341 0.000 0.752 417 L CB -0.906 41.544 42.059 0.653 0.000 0.899 417 L HN 0.390 nan 8.230 nan 0.000 0.433 418 D N 0.496 120.987 120.400 0.152 0.000 2.123 418 D HA -0.186 4.454 4.640 0.000 0.000 0.196 418 D C 2.337 178.509 176.300 -0.213 0.000 0.992 418 D CA 1.408 55.224 54.000 -0.308 0.000 0.833 418 D CB 0.101 40.687 40.800 -0.357 0.000 0.954 418 D HN 0.161 nan 8.370 nan 0.000 0.455 419 R N -0.135 120.297 120.500 -0.113 0.000 2.115 419 R HA 0.072 4.413 4.340 0.000 0.000 0.226 419 R C 2.326 178.484 176.300 -0.236 0.000 1.100 419 R CA 0.981 57.001 56.100 -0.134 0.000 0.980 419 R CB -0.218 30.052 30.300 -0.051 0.000 0.875 419 R HN 0.127 nan 8.270 nan 0.000 0.445 420 A N 1.360 124.092 122.820 -0.146 0.000 1.930 420 A HA -0.103 4.217 4.320 0.000 0.000 0.217 420 A C 2.158 179.708 177.584 -0.057 0.000 1.175 420 A CA 1.045 52.935 52.037 -0.245 0.000 0.627 420 A CB -0.434 18.350 19.000 -0.361 0.000 0.815 420 A HN 0.152 nan 8.150 nan 0.000 0.443 421 L N -0.099 121.166 121.223 0.071 0.000 2.056 421 L HA -0.152 4.188 4.340 0.000 0.000 0.207 421 L C 2.650 179.464 176.870 -0.094 0.000 1.078 421 L CA 1.639 56.506 54.840 0.045 0.000 0.749 421 L CB -0.390 41.611 42.059 -0.096 0.000 0.901 421 L HN 0.391 nan 8.230 nan 0.000 0.433 422 S N -0.804 114.789 115.700 -0.178 0.000 2.470 422 S HA -0.015 4.455 4.470 0.000 0.000 0.225 422 S C 1.838 176.324 174.600 -0.191 0.000 1.006 422 S CA 0.980 59.074 58.200 -0.177 0.000 0.934 422 S CB -0.094 62.997 63.200 -0.182 0.000 0.778 422 S HN 0.585 nan 8.310 nan 0.000 0.517 423 E N 0.224 120.236 120.200 -0.313 0.000 2.489 423 E HA 0.307 4.657 4.350 0.000 0.000 0.204 423 E C 0.431 176.835 176.600 -0.326 0.000 1.006 423 E CA -0.003 56.164 56.400 -0.388 0.000 0.936 423 E CB -0.428 28.896 29.700 -0.626 0.000 1.002 423 E HN 0.331 nan 8.360 nan 0.000 0.488 424 Q N -0.345 119.322 119.800 -0.222 0.000 2.464 424 Q HA -0.154 4.186 4.340 0.000 0.000 0.286 424 Q C 0.263 176.279 176.000 0.026 0.000 1.343 424 Q CA 0.686 56.472 55.803 -0.028 0.000 0.772 424 Q CB -2.406 26.334 28.738 0.003 0.000 1.160 424 Q HN 0.729 nan 8.270 nan 0.000 0.422 425 H N -1.345 117.672 119.070 -0.089 0.000 2.547 425 H HA 0.141 4.698 4.556 0.000 0.000 0.266 425 H C -0.001 175.132 175.328 -0.325 0.000 0.988 425 H CA 0.107 56.020 56.048 -0.226 0.000 1.147 425 H CB 0.046 29.602 29.762 -0.343 0.000 1.365 425 H HN 0.248 nan 8.280 nan 0.000 0.589 426 F N 1.049 121.034 119.950 0.058 0.000 2.412 426 F HA 0.285 4.812 4.527 0.000 0.000 0.348 426 F C 0.806 176.648 175.800 0.071 0.000 1.102 426 F CA -0.480 57.537 58.000 0.029 0.000 1.196 426 F CB 0.899 39.896 39.000 -0.005 0.000 1.144 426 F HN -0.136 nan 8.300 nan 0.000 0.541 427 Q N 2.289 122.255 119.800 0.276 0.000 2.235 427 Q HA 0.512 4.852 4.340 0.000 0.000 0.256 427 Q C -0.896 175.284 176.000 0.300 0.000 0.951 427 Q CA -0.458 55.508 55.803 0.272 0.000 0.890 427 Q CB 1.691 30.641 28.738 0.353 0.000 1.279 427 Q HN 0.537 nan 8.270 nan 0.000 0.444 428 L N 3.416 124.743 121.223 0.173 0.000 2.276 428 L HA 0.412 4.752 4.340 0.000 0.000 0.286 428 L C -0.857 175.910 176.870 -0.171 0.000 1.061 428 L CA -0.423 54.404 54.840 -0.023 0.000 0.807 428 L CB 0.431 42.431 42.059 -0.098 0.000 1.177 428 L HN 0.652 nan 8.230 nan 0.000 0.429 429 Y N 2.509 122.553 120.300 -0.427 0.000 2.485 429 Y HA 0.486 5.036 4.550 0.000 0.000 0.345 429 Y C -0.618 174.975 175.900 -0.511 0.000 0.998 429 Y CA -0.579 57.332 58.100 -0.315 0.000 1.059 429 Y CB 2.349 40.786 38.460 -0.038 0.000 1.234 429 Y HN 0.287 nan 8.280 nan 0.000 0.461 430 F N 1.761 121.871 119.950 0.268 0.000 2.496 430 F HA 0.318 4.845 4.527 0.001 0.000 0.341 430 F C -0.235 175.744 175.800 0.297 0.000 1.134 430 F CA -0.870 57.297 58.000 0.279 0.000 0.968 430 F CB 1.551 40.682 39.000 0.219 0.000 1.205 430 F HN 0.293 nan 8.300 nan 0.000 0.436 431 Q N 6.213 126.278 119.800 0.442 0.000 2.322 431 Q HA 0.295 4.636 4.340 0.000 0.000 0.256 431 Q C -2.468 173.729 176.000 0.328 0.000 0.960 431 Q CA -2.139 53.867 55.803 0.338 0.000 0.934 431 Q CB 1.411 30.294 28.738 0.240 0.000 1.200 431 Q HN 0.228 nan 8.270 nan 0.000 0.435 432 P HA -0.077 nan 4.420 nan 0.000 0.267 432 P C -0.615 176.556 177.300 -0.215 0.000 1.209 432 P CA 0.151 63.195 63.100 -0.094 0.000 0.763 432 P CB 0.843 32.488 31.700 -0.093 0.000 0.816 433 V N 5.498 125.167 119.914 -0.409 0.000 2.398 433 V HA 0.549 4.669 4.120 0.000 0.000 0.286 433 V C -0.200 175.529 176.094 -0.607 0.000 1.026 433 V CA -0.595 61.409 62.300 -0.494 0.000 0.868 433 V CB 1.380 32.855 31.823 -0.581 0.000 0.982 433 V HN 0.433 nan 8.190 nan 0.000 0.443 434 V N 3.670 123.229 119.914 -0.593 0.000 3.158 434 V HA 1.000 5.120 4.120 0.000 0.000 0.315 434 V C 0.448 176.228 176.094 -0.524 0.000 1.148 434 V CA -0.613 61.341 62.300 -0.577 0.000 1.042 434 V CB 1.426 32.852 31.823 -0.661 0.000 1.101 434 V HN 1.588 nan 8.190 nan 0.000 0.448 435 A N 0.596 123.142 122.820 -0.457 0.000 2.409 435 A HA 0.701 5.021 4.320 0.000 0.000 0.267 435 A C 1.450 178.859 177.584 -0.292 0.000 1.127 435 A CA 0.206 51.995 52.037 -0.413 0.000 0.795 435 A CB 0.462 19.271 19.000 -0.318 0.000 1.061 435 A HN 2.011 nan 8.150 nan 0.000 0.502 436 A N 3.137 125.818 122.820 -0.232 0.000 1.940 436 A HA -0.195 4.125 4.320 0.000 0.000 0.219 436 A C 2.133 179.664 177.584 -0.088 0.000 1.176 436 A CA 1.725 53.691 52.037 -0.119 0.000 0.631 436 A CB -0.414 18.547 19.000 -0.065 0.000 0.814 436 A HN 0.931 nan 8.150 nan 0.000 0.446 437 R N -1.223 119.223 120.500 -0.089 0.000 2.148 437 R HA 0.028 4.368 4.340 0.000 0.000 0.223 437 R C -0.433 175.825 176.300 -0.070 0.000 1.088 437 R CA 1.191 57.258 56.100 -0.056 0.000 0.985 437 R CB -0.253 30.027 30.300 -0.033 0.000 0.880 437 R HN 0.363 nan 8.270 nan 0.000 0.451 438 D N 0.550 120.884 120.400 -0.111 0.000 2.470 438 D HA 0.020 4.660 4.640 0.000 0.000 0.233 438 D C 0.183 176.361 176.300 -0.203 0.000 1.372 438 D CA -0.394 53.531 54.000 -0.125 0.000 0.994 438 D CB 1.739 42.503 40.800 -0.061 0.000 1.377 438 D HN 0.087 nan 8.370 nan 0.000 0.586 439 T N -0.019 114.366 114.554 -0.281 0.000 3.160 439 T HA -0.021 4.329 4.350 0.000 0.000 0.257 439 T C 1.179 175.674 174.700 -0.341 0.000 1.147 439 T CA 0.868 62.746 62.100 -0.369 0.000 1.064 439 T CB -0.396 68.290 68.868 -0.303 0.000 0.949 439 T HN 0.463 nan 8.240 nan 0.000 0.526 440 H N 0.169 119.161 119.070 -0.129 0.000 2.548 440 H HA 0.365 4.921 4.556 0.000 0.000 0.268 440 H C 0.256 175.505 175.328 -0.133 0.000 0.975 440 H CA -0.160 55.822 56.048 -0.109 0.000 1.195 440 H CB 0.053 29.776 29.762 -0.065 0.000 1.397 440 H HN 0.307 nan 8.280 nan 0.000 0.572 441 L N 2.183 123.365 121.223 -0.070 0.000 2.260 441 L HA 0.195 4.536 4.340 0.000 0.000 0.289 441 L C -0.094 176.641 176.870 -0.226 0.000 1.057 441 L CA -0.818 53.950 54.840 -0.118 0.000 0.811 441 L CB 1.374 43.366 42.059 -0.112 0.000 1.184 441 L HN 0.035 nan 8.230 nan 0.000 0.429 442 V N 4.516 124.292 119.914 -0.230 0.000 2.539 442 V HA 0.342 4.463 4.120 0.000 0.000 0.292 442 V C 0.635 176.550 176.094 -0.300 0.000 1.045 442 V CA -0.283 61.803 62.300 -0.355 0.000 0.945 442 V CB 1.702 33.235 31.823 -0.485 0.000 0.993 442 V HN 0.796 nan 8.190 nan 0.000 0.464 443 L N 4.836 125.833 121.223 -0.378 0.000 2.221 443 L HA 0.403 4.744 4.340 0.000 0.000 0.202 443 L C 1.112 177.931 176.870 -0.085 0.000 1.074 443 L CA 0.703 55.405 54.840 -0.230 0.000 0.795 443 L CB -0.338 41.524 42.059 -0.329 0.000 0.960 443 L HN 0.986 nan 8.230 nan 0.000 0.458 444 H N -3.632 115.317 119.070 -0.201 0.000 2.904 444 H HA 0.240 4.796 4.556 0.000 0.000 0.290 444 H C -1.992 173.213 175.328 -0.204 0.000 1.437 444 H CA -0.920 55.076 56.048 -0.086 0.000 1.147 444 H CB 0.795 30.598 29.762 0.069 0.000 1.824 444 H HN -0.210 nan 8.280 nan 0.000 0.505 445 Y N 1.032 121.549 120.300 0.361 0.000 2.331 445 Y HA 0.258 4.808 4.550 0.000 0.000 0.338 445 Y C 0.471 176.655 175.900 0.474 0.000 0.976 445 Y CA -0.790 57.516 58.100 0.344 0.000 1.137 445 Y CB 1.693 40.380 38.460 0.379 0.000 1.172 445 Y HN 0.468 nan 8.280 nan 0.000 0.478 446 K N 2.106 122.815 120.400 0.515 0.000 2.401 446 K HA 0.307 4.627 4.320 0.000 0.000 0.278 446 K C -1.163 175.672 176.600 0.391 0.000 1.018 446 K CA -0.048 56.489 56.287 0.416 0.000 0.981 446 K CB 0.463 33.142 32.500 0.298 0.000 0.933 446 K HN 0.474 nan 8.250 nan 0.000 0.477 447 V N 6.769 126.857 119.914 0.289 0.000 2.383 447 V HA 0.330 4.451 4.120 0.000 0.000 0.275 447 V C -0.046 176.092 176.094 0.073 0.000 1.036 447 V CA -0.639 61.747 62.300 0.144 0.000 0.889 447 V CB 0.576 32.472 31.823 0.122 0.000 0.985 447 V HN 0.615 nan 8.190 nan 0.000 0.459 448 L N 4.378 125.618 121.223 0.028 0.000 2.330 448 L HA 0.684 5.024 4.340 0.000 0.000 0.271 448 L C 0.148 177.068 176.870 0.083 0.000 1.013 448 L CA -0.491 54.391 54.840 0.070 0.000 0.816 448 L CB 2.290 44.411 42.059 0.104 0.000 1.287 448 L HN 0.674 nan 8.230 nan 0.000 0.435 449 S N 1.678 117.460 115.700 0.138 0.000 2.451 449 S HA 0.741 5.211 4.470 0.000 0.000 0.301 449 S C -0.499 174.312 174.600 0.352 0.000 1.116 449 S CA -1.086 57.254 58.200 0.234 0.000 1.093 449 S CB 1.928 65.250 63.200 0.204 0.000 1.017 449 S HN 0.495 nan 8.310 nan 0.000 0.482 450 R N 1.528 122.209 120.500 0.302 0.000 2.912 450 R HA 0.623 4.964 4.340 0.000 0.000 0.262 450 R C -1.089 175.323 176.300 0.186 0.000 1.057 450 R CA -0.866 55.370 56.100 0.228 0.000 0.981 450 R CB 1.124 31.290 30.300 -0.223 0.000 1.201 450 R HN 0.622 nan 8.270 nan 0.000 0.484 451 L N 1.498 122.778 121.223 0.096 0.000 2.342 451 L HA 0.560 4.900 4.340 0.000 0.000 0.271 451 L C -0.490 176.363 176.870 -0.029 0.000 1.008 451 L CA -0.934 53.858 54.840 -0.080 0.000 0.818 451 L CB 1.710 43.643 42.059 -0.210 0.000 1.296 451 L HN 0.227 nan 8.230 nan 0.000 0.427 452 L N 2.186 123.372 121.223 -0.062 0.000 2.296 452 L HA 0.343 4.683 4.340 0.000 0.000 0.286 452 L C -0.362 176.466 176.870 -0.071 0.000 1.023 452 L CA -0.909 53.911 54.840 -0.033 0.000 0.812 452 L CB 1.512 43.566 42.059 -0.007 0.000 1.223 452 L HN 0.606 nan 8.230 nan 0.000 0.421 453 D N 2.748 123.122 120.400 -0.044 0.000 2.377 453 D HA -0.034 4.606 4.640 0.000 0.000 0.245 453 D C 1.013 177.276 176.300 -0.063 0.000 1.196 453 D CA -0.434 53.530 54.000 -0.061 0.000 0.962 453 D CB 0.792 41.571 40.800 -0.035 0.000 1.127 453 D HN 0.615 nan 8.370 nan 0.000 0.471 454 E N 0.576 120.733 120.200 -0.072 0.000 2.171 454 E HA -0.311 4.039 4.350 0.000 0.000 0.197 454 E C 1.385 177.961 176.600 -0.040 0.000 0.997 454 E CA 1.358 57.719 56.400 -0.065 0.000 0.810 454 E CB -0.433 29.227 29.700 -0.066 0.000 0.738 454 E HN 0.446 nan 8.360 nan 0.000 0.467 455 Q N -0.090 119.693 119.800 -0.028 0.000 2.378 455 Q HA 0.121 4.461 4.340 0.000 0.000 0.205 455 Q C 1.429 177.428 176.000 -0.003 0.000 0.954 455 Q CA 1.489 57.284 55.803 -0.013 0.000 0.901 455 Q CB 0.217 28.951 28.738 -0.006 0.000 0.981 455 Q HN 0.616 nan 8.270 nan 0.000 0.483 456 G N -2.714 106.084 108.800 -0.003 0.000 2.218 456 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 456 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 456 G C 0.323 175.243 174.900 0.034 0.000 0.994 456 G CA 0.123 45.233 45.100 0.016 0.000 0.637 456 G HN 0.634 nan 8.290 nan 0.000 0.505 457 Q N 0.511 120.325 119.800 0.024 0.000 2.454 457 Q HA 0.651 4.991 4.340 0.000 0.000 0.247 457 Q C 0.928 176.945 176.000 0.030 0.000 1.028 457 Q CA 1.164 56.986 55.803 0.032 0.000 0.910 457 Q CB -0.040 28.713 28.738 0.026 0.000 1.276 457 Q HN 1.918 nan 8.270 nan 0.000 0.489 458 T N -1.800 112.769 114.554 0.024 0.000 2.899 458 T HA 0.701 5.052 4.350 0.000 0.000 0.284 458 T C -0.090 174.625 174.700 0.026 0.000 1.004 458 T CA -0.518 61.575 62.100 -0.011 0.000 1.043 458 T CB 0.417 69.216 68.868 -0.115 0.000 1.013 458 T HN 0.613 nan 8.240 nan 0.000 0.518 459 I N 3.119 123.728 120.570 0.065 0.000 2.476 459 I HA 0.335 4.505 4.170 0.000 0.000 0.281 459 I C -2.534 173.750 176.117 0.278 0.000 1.040 459 I CA -2.587 58.823 61.300 0.183 0.000 1.094 459 I CB 2.210 40.350 38.000 0.234 0.000 1.219 459 I HN 0.466 nan 8.210 nan 0.000 0.450 460 P HA 0.146 nan 4.420 nan 0.000 0.274 460 P C 0.590 177.738 177.300 -0.253 0.000 1.231 460 P CA -0.190 62.916 63.100 0.009 0.000 0.790 460 P CB 1.091 32.767 31.700 -0.041 0.000 0.951 461 A N 2.783 125.254 122.820 -0.583 0.000 1.972 461 A HA -0.103 4.217 4.320 0.000 0.000 0.219 461 A C 2.285 179.395 177.584 -0.790 0.000 1.169 461 A CA 2.090 53.286 52.037 -1.402 0.000 0.635 461 A CB -1.895 16.657 19.000 -0.747 0.000 0.810 461 A HN 0.660 nan 8.150 nan 0.000 0.446 462 G N -1.170 107.397 108.800 -0.389 0.000 2.532 462 G HA2 -0.127 3.833 3.960 0.000 0.000 0.222 462 G HA3 -0.127 3.833 3.960 0.000 0.000 0.222 462 G C 1.499 176.271 174.900 -0.215 0.000 1.102 462 G CA 1.776 46.729 45.100 -0.245 0.000 0.742 462 G HN 0.858 nan 8.290 nan 0.000 0.577 463 R N -0.111 120.272 120.500 -0.195 0.000 2.282 463 R HA 0.428 4.768 4.340 0.000 0.000 0.195 463 R C 1.827 178.135 176.300 0.013 0.000 0.909 463 R CA 1.118 57.200 56.100 -0.030 0.000 1.039 463 R CB -0.619 29.765 30.300 0.140 0.000 1.015 463 R HN 0.757 nan 8.270 nan 0.000 0.513 464 F N -3.204 116.771 119.950 0.043 0.000 2.789 464 F HA 0.400 4.927 4.527 0.000 0.000 0.320 464 F C 1.490 177.316 175.800 0.044 0.000 1.079 464 F CA -0.602 57.446 58.000 0.078 0.000 1.205 464 F CB -0.191 39.005 39.000 0.327 0.000 1.046 464 F HN -0.037 nan 8.300 nan 0.000 0.586 465 L N 1.384 122.492 121.223 -0.192 0.000 1.989 465 L HA -0.061 4.279 4.340 0.000 0.000 0.211 465 L C -0.439 176.357 176.870 -0.125 0.000 1.071 465 L CA 2.081 56.874 54.840 -0.079 0.000 0.749 465 L CB -1.474 40.459 42.059 -0.209 0.000 0.890 465 L HN 0.013 nan 8.230 nan 0.000 0.431 466 P HA -0.241 nan 4.420 nan 0.000 0.218 466 P C 0.933 177.885 177.300 -0.581 0.000 1.154 466 P CA 1.873 64.704 63.100 -0.448 0.000 0.872 466 P CB -0.205 31.136 31.700 -0.599 0.000 0.790 467 W N -1.064 119.946 121.300 -0.484 0.000 2.388 467 W HA -0.032 4.628 4.660 0.000 0.000 0.294 467 W C 2.365 178.474 176.519 -0.685 0.000 1.212 467 W CA 0.372 57.282 57.345 -0.726 0.000 1.271 467 W CB -0.915 28.160 29.460 -0.641 0.000 1.126 467 W HN -0.116 nan 8.180 nan 0.000 0.535 468 L N 0.055 121.267 121.223 -0.019 0.000 2.046 468 L HA -0.227 4.113 4.340 0.000 0.000 0.208 468 L C 2.418 179.245 176.870 -0.073 0.000 1.077 468 L CA 1.567 56.459 54.840 0.087 0.000 0.747 468 L CB -0.695 41.510 42.059 0.244 0.000 0.896 468 L HN 0.064 nan 8.230 nan 0.000 0.432 469 E N 0.203 120.310 120.200 -0.154 0.000 2.038 469 E HA -0.293 4.057 4.350 0.000 0.000 0.195 469 E C 2.481 178.933 176.600 -0.245 0.000 1.000 469 E CA 1.928 58.225 56.400 -0.171 0.000 0.803 469 E CB 0.049 29.631 29.700 -0.196 0.000 0.750 469 E HN 0.378 nan 8.360 nan 0.000 0.448 470 R N -0.008 120.229 120.500 -0.438 0.000 2.120 470 R HA -0.142 4.199 4.340 0.000 0.000 0.234 470 R C 1.910 178.049 176.300 -0.270 0.000 1.123 470 R CA 1.827 57.662 56.100 -0.441 0.000 0.975 470 R CB -1.342 28.540 30.300 -0.697 0.000 0.866 470 R HN 0.209 nan 8.270 nan 0.000 0.446 471 F N -0.313 119.456 119.950 -0.301 0.000 2.776 471 F HA 0.392 4.919 4.527 0.000 0.000 0.300 471 F C 1.859 177.359 175.800 -0.501 0.000 1.116 471 F CA -0.294 57.365 58.000 -0.568 0.000 1.375 471 F CB -0.354 37.843 39.000 -1.337 0.000 1.109 471 F HN 0.385 nan 8.300 nan 0.000 0.585 472 G N 0.121 108.871 108.800 -0.083 0.000 2.350 472 G HA2 -0.289 3.672 3.960 0.000 0.000 0.298 472 G HA3 -0.289 3.672 3.960 0.000 0.000 0.298 472 G C 0.181 175.260 174.900 0.298 0.000 1.037 472 G CA 0.203 45.345 45.100 0.071 0.000 1.074 472 G HN 0.400 nan 8.290 nan 0.000 0.511 473 W N -0.419 120.961 121.300 0.133 0.000 2.818 473 W HA 0.296 4.956 4.660 0.000 0.000 0.403 473 W C 1.653 178.205 176.519 0.054 0.000 0.991 473 W CA 0.182 57.587 57.345 0.100 0.000 1.925 473 W CB -0.837 28.707 29.460 0.141 0.000 1.166 473 W HN 0.275 nan 8.180 nan 0.000 0.605 474 T N -0.041 114.652 114.554 0.231 0.000 2.737 474 T HA -0.216 4.134 4.350 0.000 0.000 0.265 474 T C 2.181 176.923 174.700 0.071 0.000 1.038 474 T CA 2.305 64.480 62.100 0.125 0.000 1.144 474 T CB -0.547 68.360 68.868 0.065 0.000 0.866 474 T HN 0.157 nan 8.240 nan 0.000 0.434 475 S N 2.751 118.489 115.700 0.063 0.000 2.372 475 S HA -0.272 4.198 4.470 0.000 0.000 0.227 475 S C 2.081 176.683 174.600 0.004 0.000 1.044 475 S CA 1.159 59.370 58.200 0.019 0.000 1.050 475 S CB -0.624 62.588 63.200 0.021 0.000 0.901 475 S HN 0.454 nan 8.310 nan 0.000 0.447 476 R N 0.472 120.994 120.500 0.038 0.000 2.139 476 R HA -0.037 4.303 4.340 0.000 0.000 0.243 476 R C 2.385 178.653 176.300 -0.052 0.000 1.145 476 R CA 1.462 57.551 56.100 -0.019 0.000 0.976 476 R CB -0.682 29.592 30.300 -0.043 0.000 0.866 476 R HN 0.483 nan 8.270 nan 0.000 0.449 477 L N 1.174 122.372 121.223 -0.042 0.000 2.022 477 L HA -0.072 4.268 4.340 0.000 0.000 0.204 477 L C 1.326 178.115 176.870 -0.136 0.000 1.076 477 L CA 1.896 56.648 54.840 -0.147 0.000 0.749 477 L CB -0.725 41.229 42.059 -0.176 0.000 0.903 477 L HN -0.045 nan 8.230 nan 0.000 0.439 478 D N -0.045 120.300 120.400 -0.090 0.000 2.347 478 D HA -0.282 4.359 4.640 0.000 0.000 0.189 478 D C 2.041 178.282 176.300 -0.098 0.000 1.020 478 D CA 2.407 56.355 54.000 -0.086 0.000 0.875 478 D CB -0.427 40.330 40.800 -0.070 0.000 0.928 478 D HN 0.317 nan 8.370 nan 0.000 0.454 479 L N -0.293 120.873 121.223 -0.095 0.000 2.291 479 L HA 0.022 4.362 4.340 0.000 0.000 0.214 479 L C 1.121 177.937 176.870 -0.090 0.000 1.120 479 L CA 0.251 55.033 54.840 -0.096 0.000 0.799 479 L CB -0.710 41.297 42.059 -0.086 0.000 0.925 479 L HN 0.135 nan 8.230 nan 0.000 0.446 483 E N 0.293 120.422 120.200 -0.119 0.000 2.085 483 E HA -0.290 4.060 4.350 0.000 0.000 0.194 483 E C 1.875 178.413 176.600 -0.103 0.000 0.994 483 E CA 2.061 58.385 56.400 -0.127 0.000 0.801 483 E CB -0.833 28.825 29.700 -0.070 0.000 0.743 483 E HN 0.697 nan 8.360 nan 0.000 0.453 484 Q N -0.553 119.212 119.800 -0.059 0.000 2.096 484 Q HA -0.107 4.234 4.340 0.000 0.000 0.204 484 Q C 2.390 178.373 176.000 -0.028 0.000 0.982 484 Q CA 1.665 57.452 55.803 -0.026 0.000 0.850 484 Q CB -0.262 28.479 28.738 0.005 0.000 0.901 484 Q HN 0.471 nan 8.270 nan 0.000 0.422 485 V N 0.234 120.127 119.914 -0.035 0.000 2.229 485 V HA -0.273 3.848 4.120 0.000 0.000 0.243 485 V C 2.148 178.206 176.094 -0.059 0.000 1.042 485 V CA 1.509 63.804 62.300 -0.009 0.000 1.000 485 V CB -0.471 31.361 31.823 0.015 0.000 0.637 485 V HN 0.354 nan 8.190 nan 0.000 0.446 486 L N 0.480 121.626 121.223 -0.130 0.000 2.103 486 L HA -0.299 4.042 4.340 0.000 0.000 0.215 486 L C 2.864 179.637 176.870 -0.161 0.000 1.080 486 L CA 2.909 57.622 54.840 -0.211 0.000 0.764 486 L CB -1.349 40.391 42.059 -0.532 0.000 0.890 486 L HN 0.470 nan 8.230 nan 0.000 0.435 487 R N -0.108 120.317 120.500 -0.124 0.000 2.066 487 R HA -0.094 4.246 4.340 0.000 0.000 0.232 487 R C 1.562 177.820 176.300 -0.070 0.000 1.131 487 R CA 1.304 57.373 56.100 -0.053 0.000 0.955 487 R CB -1.219 29.066 30.300 -0.025 0.000 0.851 487 R HN 0.577 nan 8.270 nan 0.000 0.432 491 S N 0.497 116.079 115.700 -0.196 0.000 2.603 491 S HA 0.270 4.740 4.470 0.000 0.000 0.229 491 S C 0.572 175.188 174.600 0.027 0.000 0.972 491 S CA 1.155 59.315 58.200 -0.067 0.000 0.935 491 S CB -0.752 62.432 63.200 -0.027 0.000 0.769 491 S HN 1.343 nan 8.310 nan 0.000 0.536 492 H N -2.204 116.839 119.070 -0.045 0.000 2.950 492 H HA 0.763 5.319 4.556 0.000 0.000 0.272 492 H C -0.909 174.434 175.328 0.025 0.000 1.495 492 H CA -0.858 55.199 56.048 0.014 0.000 1.183 492 H CB 0.365 30.159 29.762 0.054 0.000 1.867 492 H HN 0.031 nan 8.280 nan 0.000 0.597 493 E N -0.289 120.115 120.200 0.340 0.000 3.428 493 E HA 0.244 4.594 4.350 0.000 0.000 0.191 493 E C -1.301 175.478 176.600 0.299 0.000 0.980 493 E CA -0.226 56.308 56.400 0.223 0.000 1.305 493 E CB 0.198 29.975 29.700 0.129 0.000 1.105 493 E HN 0.534 nan 8.360 nan 0.000 0.455 494 D N -0.761 119.942 120.400 0.506 0.000 2.388 494 D HA 0.302 4.942 4.640 0.000 0.000 0.254 494 D C -0.496 176.026 176.300 0.370 0.000 1.111 494 D CA -0.405 53.824 54.000 0.382 0.000 0.993 494 D CB 1.012 42.040 40.800 0.381 0.000 1.118 494 D HN 0.083 nan 8.370 nan 0.000 0.502 495 C N 0.980 120.485 119.300 0.341 0.000 2.341 495 C HA 0.577 5.037 4.460 0.000 0.000 0.338 495 C C -0.013 175.202 174.990 0.375 0.000 1.257 495 C CA -0.657 58.544 59.018 0.304 0.000 1.883 495 C CB -0.476 27.417 27.740 0.254 0.000 2.334 495 C HN 0.321 nan 8.230 nan 0.000 0.524 496 L N 2.650 124.053 121.223 0.301 0.000 2.333 496 L HA 0.798 5.138 4.340 0.000 0.000 0.269 496 L C 0.071 177.050 176.870 0.183 0.000 1.010 496 L CA -0.366 54.665 54.840 0.319 0.000 0.818 496 L CB 1.600 43.849 42.059 0.318 0.000 1.306 496 L HN 0.731 nan 8.230 nan 0.000 0.430 497 A N 2.593 125.534 122.820 0.203 0.000 2.319 497 A HA 0.728 5.048 4.320 0.000 0.000 0.310 497 A C -1.435 176.245 177.584 0.160 0.000 1.152 497 A CA -0.370 51.737 52.037 0.117 0.000 0.783 497 A CB 1.427 20.468 19.000 0.068 0.000 1.184 497 A HN 0.465 nan 8.150 nan 0.000 0.474 498 L N 2.314 123.600 121.223 0.105 0.000 2.346 498 L HA 0.500 4.840 4.340 0.000 0.000 0.276 498 L C -0.375 176.525 176.870 0.050 0.000 1.006 498 L CA -0.494 54.391 54.840 0.075 0.000 0.817 498 L CB 1.588 43.668 42.059 0.035 0.000 1.272 498 L HN 0.693 nan 8.230 nan 0.000 0.421 499 N N 3.082 121.808 118.700 0.045 0.000 2.513 499 N HA 0.307 5.047 4.740 0.000 0.000 0.268 499 N C -1.151 174.357 175.510 -0.003 0.000 1.180 499 N CA -0.035 53.033 53.050 0.030 0.000 0.948 499 N CB 0.772 39.277 38.487 0.031 0.000 1.083 499 N HN 0.419 nan 8.380 nan 0.000 0.455 500 L N 1.294 122.514 121.223 -0.005 0.000 2.386 500 L HA 0.400 4.740 4.340 0.000 0.000 0.271 500 L C -0.289 176.571 176.870 -0.017 0.000 0.993 500 L CA -0.594 54.230 54.840 -0.026 0.000 0.819 500 L CB 1.639 43.675 42.059 -0.039 0.000 1.294 500 L HN 0.571 nan 8.230 nan 0.000 0.414 501 S N 2.048 117.733 115.700 -0.024 0.000 2.475 501 S HA 0.677 5.147 4.470 0.000 0.000 0.298 501 S C 1.073 175.664 174.600 -0.015 0.000 1.119 501 S CA -0.137 58.054 58.200 -0.015 0.000 1.085 501 S CB 1.661 64.853 63.200 -0.013 0.000 1.028 501 S HN 0.833 nan 8.310 nan 0.000 0.489 502 A N 3.231 126.047 122.820 -0.008 0.000 1.958 502 A HA -0.041 4.279 4.320 0.000 0.000 0.221 502 A C 2.375 179.956 177.584 -0.006 0.000 1.178 502 A CA 2.248 54.282 52.037 -0.005 0.000 0.642 502 A CB -1.657 17.341 19.000 -0.003 0.000 0.816 502 A HN 1.497 nan 8.150 nan 0.000 0.453 503 A N -1.244 121.573 122.820 -0.005 0.000 1.892 503 A HA -0.178 4.142 4.320 0.000 0.000 0.218 503 A C 2.316 179.898 177.584 -0.002 0.000 1.188 503 A CA 2.536 54.575 52.037 0.003 0.000 0.631 503 A CB -1.374 17.634 19.000 0.014 0.000 0.822 503 A HN 0.463 nan 8.150 nan 0.000 0.447 504 T N 0.260 114.803 114.554 -0.017 0.000 2.867 504 T HA 0.007 4.358 4.350 0.000 0.000 0.268 504 T C 1.729 176.400 174.700 -0.049 0.000 1.057 504 T CA 1.348 63.424 62.100 -0.040 0.000 1.136 504 T CB -0.316 68.513 68.868 -0.066 0.000 0.874 504 T HN 0.403 nan 8.240 nan 0.000 0.466 505 L N 0.679 121.881 121.223 -0.035 0.000 2.095 505 L HA 0.122 4.463 4.340 0.000 0.000 0.204 505 L C 2.991 179.858 176.870 -0.006 0.000 1.080 505 L CA 0.948 55.772 54.840 -0.025 0.000 0.759 505 L CB -0.672 41.381 42.059 -0.011 0.000 0.914 505 L HN 0.175 nan 8.230 nan 0.000 0.439 506 A N -0.959 121.861 122.820 -0.000 0.000 2.121 506 A HA -0.154 4.166 4.320 0.000 0.000 0.218 506 A C 0.874 178.464 177.584 0.010 0.000 1.154 506 A CA 0.850 52.892 52.037 0.008 0.000 0.679 506 A CB -0.425 18.580 19.000 0.009 0.000 0.795 506 A HN 0.335 nan 8.150 nan 0.000 0.458 507 D N -1.034 119.368 120.400 0.003 0.000 2.412 507 D HA 0.343 4.983 4.640 0.000 0.000 0.224 507 D C -1.951 174.349 176.300 0.001 0.000 1.093 507 D CA -2.333 51.671 54.000 0.006 0.000 0.850 507 D CB 1.347 42.151 40.800 0.007 0.000 1.046 507 D HN -0.053 nan 8.370 nan 0.000 0.507 508 P HA -0.169 nan 4.420 nan 0.000 0.215 508 P C 1.483 178.794 177.300 0.018 0.000 1.157 508 P CA 2.508 65.624 63.100 0.027 0.000 0.874 508 P CB 0.015 31.736 31.700 0.035 0.000 0.790 509 H N -0.653 118.424 119.070 0.012 0.000 2.352 509 H HA 0.035 4.591 4.556 0.000 0.000 0.299 509 H C 2.105 177.421 175.328 -0.020 0.000 1.097 509 H CA 2.096 58.147 56.048 0.006 0.000 1.311 509 H CB -1.296 28.471 29.762 0.009 0.000 1.377 509 H HN 0.192 nan 8.280 nan 0.000 0.504 510 A N 0.714 123.513 122.820 -0.034 0.000 1.841 510 A HA -0.015 4.306 4.320 0.000 0.000 0.216 510 A C 2.669 180.169 177.584 -0.140 0.000 1.199 510 A CA 1.543 53.538 52.037 -0.070 0.000 0.621 510 A CB -0.908 18.057 19.000 -0.060 0.000 0.835 510 A HN 0.596 nan 8.150 nan 0.000 0.445 511 L N -0.651 120.471 121.223 -0.170 0.000 1.957 511 L HA -0.355 3.985 4.340 0.000 0.000 0.228 511 L C 2.406 179.062 176.870 -0.356 0.000 1.086 511 L CA 2.244 56.863 54.840 -0.369 0.000 0.796 511 L CB -0.978 40.929 42.059 -0.254 0.000 0.900 511 L HN 0.459 nan 8.230 nan 0.000 0.439 512 N N -0.710 117.947 118.700 -0.072 0.000 2.187 512 N HA -0.242 4.498 4.740 0.000 0.000 0.194 512 N C 1.785 177.304 175.510 0.015 0.000 1.002 512 N CA 1.223 54.333 53.050 0.101 0.000 0.882 512 N CB -0.232 38.323 38.487 0.113 0.000 1.003 512 N HN 0.170 nan 8.380 nan 0.000 0.443 513 R N 0.520 120.982 120.500 -0.063 0.000 2.070 513 R HA 0.001 4.341 4.340 0.000 0.000 0.233 513 R C 2.076 178.316 176.300 -0.101 0.000 1.137 513 R CA 0.705 56.770 56.100 -0.060 0.000 0.945 513 R CB -1.061 29.199 30.300 -0.068 0.000 0.845 513 R HN 0.159 nan 8.270 nan 0.000 0.430 514 V N 1.058 120.837 119.914 -0.226 0.000 2.252 514 V HA -0.286 3.834 4.120 0.000 0.000 0.249 514 V C 2.280 178.249 176.094 -0.209 0.000 1.056 514 V CA 2.064 64.189 62.300 -0.292 0.000 1.022 514 V CB -0.744 30.799 31.823 -0.466 0.000 0.641 514 V HN 0.079 nan 8.190 nan 0.000 0.445 515 F N 1.326 121.249 119.950 -0.045 0.000 2.161 515 F HA -0.109 4.419 4.527 0.000 0.000 0.300 515 F C 2.789 178.585 175.800 -0.007 0.000 1.089 515 F CA 1.430 59.413 58.000 -0.028 0.000 1.282 515 F CB -1.505 37.490 39.000 -0.009 0.000 1.010 515 F HN 0.321 nan 8.300 nan 0.000 0.485 516 E N 0.828 121.126 120.200 0.163 0.000 2.110 516 E HA -0.161 4.190 4.350 0.000 0.000 0.193 516 E C 2.109 178.762 176.600 0.088 0.000 0.988 516 E CA 1.740 58.203 56.400 0.104 0.000 0.804 516 E CB -1.080 28.660 29.700 0.066 0.000 0.745 516 E HN 0.481 nan 8.360 nan 0.000 0.458 517 I N 0.069 120.674 120.570 0.057 0.000 2.133 517 I HA -0.197 3.973 4.170 0.000 0.000 0.238 517 I C 2.809 179.014 176.117 0.146 0.000 1.074 517 I CA 1.231 62.578 61.300 0.079 0.000 1.342 517 I CB -0.335 37.657 38.000 -0.012 0.000 1.053 517 I HN 0.242 nan 8.210 nan 0.000 0.404 518 L N 0.246 121.492 121.223 0.038 0.000 2.034 518 L HA -0.319 4.021 4.340 0.000 0.000 0.217 518 L C 2.768 179.775 176.870 0.228 0.000 1.077 518 L CA 1.661 56.523 54.840 0.038 0.000 0.769 518 L CB -0.848 41.141 42.059 -0.117 0.000 0.890 518 L HN 0.235 nan 8.230 nan 0.000 0.435 519 R N -0.221 120.388 120.500 0.182 0.000 2.117 519 R HA -0.229 4.112 4.340 0.000 0.000 0.243 519 R C 2.299 178.660 176.300 0.103 0.000 1.143 519 R CA 1.749 57.936 56.100 0.145 0.000 0.968 519 R CB -0.275 30.086 30.300 0.101 0.000 0.863 519 R HN 0.560 nan 8.270 nan 0.000 0.444 520 Q N -0.972 118.880 119.800 0.086 0.000 2.369 520 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 520 Q C 0.091 175.916 176.000 -0.292 0.000 0.963 520 Q CA 0.765 56.510 55.803 -0.097 0.000 0.894 520 Q CB 0.315 28.972 28.738 -0.136 0.000 0.965 520 Q HN 0.550 nan 8.270 nan 0.000 0.475 521 H N -0.751 118.383 119.070 0.107 0.000 2.386 521 H HA 0.281 4.837 4.556 0.000 0.000 0.232 521 H C 0.348 175.813 175.328 0.228 0.000 1.416 521 H CA -0.246 55.884 56.048 0.138 0.000 1.285 521 H CB 0.950 30.792 29.762 0.133 0.000 1.625 521 H HN 0.057 nan 8.280 nan 0.000 0.521 522 S N 0.575 116.394 115.700 0.198 0.000 2.383 522 S HA -0.132 4.338 4.470 0.000 0.000 0.227 522 S C 1.621 176.220 174.600 -0.000 0.000 1.026 522 S CA 0.895 59.171 58.200 0.127 0.000 0.981 522 S CB 0.063 63.301 63.200 0.063 0.000 0.818 522 S HN 0.628 nan 8.310 nan 0.000 0.472 523 D N 1.643 122.057 120.400 0.024 0.000 2.311 523 D HA -0.097 4.543 4.640 0.000 0.000 0.212 523 D C 1.024 177.307 176.300 -0.029 0.000 0.972 523 D CA 0.813 54.806 54.000 -0.011 0.000 0.887 523 D CB -0.175 40.630 40.800 0.008 0.000 0.915 523 D HN 0.413 nan 8.370 nan 0.000 0.497 524 L N 0.353 121.581 121.223 0.008 0.000 2.769 524 L HA 0.278 4.618 4.340 0.000 0.000 0.240 524 L C 2.268 179.027 176.870 -0.184 0.000 1.163 524 L CA -0.209 54.644 54.840 0.021 0.000 0.962 524 L CB 0.330 42.493 42.059 0.173 0.000 1.258 524 L HN -0.065 nan 8.230 nan 0.000 0.513 525 G N 2.105 110.499 108.800 -0.677 0.000 2.480 525 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 525 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 525 G C -0.594 173.966 174.900 -0.566 0.000 1.200 525 G CA 0.838 45.069 45.100 -1.450 0.000 0.782 525 G HN 0.273 nan 8.290 nan 0.000 0.554 526 P HA -0.116 nan 4.420 nan 0.000 0.217 526 P C 1.712 179.003 177.300 -0.016 0.000 1.151 526 P CA 1.201 64.236 63.100 -0.109 0.000 0.849 526 P CB -0.004 31.654 31.700 -0.069 0.000 0.787 527 R N -1.995 118.511 120.500 0.010 0.000 2.334 527 R HA 0.207 4.547 4.340 0.000 0.000 0.216 527 R C 0.084 176.478 176.300 0.157 0.000 0.905 527 R CA -0.151 56.008 56.100 0.099 0.000 1.064 527 R CB 0.018 30.379 30.300 0.101 0.000 1.046 527 R HN 0.158 nan 8.270 nan 0.000 0.508 528 L N 1.179 122.522 121.223 0.200 0.000 2.343 528 L HA 0.336 4.676 4.340 0.000 0.000 0.278 528 L C -1.013 176.016 176.870 0.265 0.000 0.996 528 L CA -0.137 54.870 54.840 0.277 0.000 0.831 528 L CB 1.990 44.299 42.059 0.416 0.000 1.232 528 L HN -0.142 nan 8.230 nan 0.000 0.413 529 T N 6.234 120.874 114.554 0.143 0.000 2.758 529 T HA 0.532 4.882 4.350 0.000 0.000 0.285 529 T C 0.002 174.730 174.700 0.045 0.000 0.981 529 T CA -0.366 61.780 62.100 0.076 0.000 0.965 529 T CB 0.662 69.539 68.868 0.016 0.000 0.927 529 T HN 0.401 nan 8.240 nan 0.000 0.448 530 L N 3.468 124.705 121.223 0.024 0.000 2.305 530 L HA 0.422 4.762 4.340 0.000 0.000 0.281 530 L C 0.661 177.518 176.870 -0.023 0.000 1.085 530 L CA -0.473 54.365 54.840 -0.003 0.000 0.813 530 L CB 0.680 42.721 42.059 -0.029 0.000 1.157 530 L HN 0.555 nan 8.230 nan 0.000 0.436 531 E N 4.551 124.756 120.200 0.009 0.000 2.171 531 E HA 0.516 4.866 4.350 0.000 0.000 0.271 531 E C -0.787 175.828 176.600 0.025 0.000 0.916 531 E CA -0.605 55.807 56.400 0.019 0.000 0.774 531 E CB 2.612 32.371 29.700 0.098 0.000 1.128 531 E HN 0.475 nan 8.360 nan 0.000 0.403 532 I N -1.327 119.257 120.570 0.024 0.000 2.693 532 I HA 0.696 4.866 4.170 0.000 0.000 0.303 532 I C 0.297 176.452 176.117 0.063 0.000 1.025 532 I CA -0.975 60.346 61.300 0.034 0.000 1.086 532 I CB 1.713 39.727 38.000 0.023 0.000 1.268 532 I HN 0.492 nan 8.210 nan 0.000 0.440 533 G N 2.526 111.362 108.800 0.061 0.000 2.476 533 G HA2 0.171 4.131 3.960 0.000 0.000 0.269 533 G HA3 0.171 4.131 3.960 0.000 0.000 0.269 533 G C 0.387 175.341 174.900 0.090 0.000 1.195 533 G CA -0.296 44.852 45.100 0.080 0.000 0.843 533 G HN 0.976 nan 8.290 nan 0.000 0.545 534 E N 0.858 121.132 120.200 0.122 0.000 2.016 534 E HA -0.111 4.239 4.350 0.000 0.000 0.190 534 E C 2.445 179.082 176.600 0.062 0.000 0.985 534 E CA 1.664 58.135 56.400 0.117 0.000 0.802 534 E CB -0.453 29.328 29.700 0.135 0.000 0.762 534 E HN 0.578 nan 8.360 nan 0.000 0.448 535 E N 1.495 121.723 120.200 0.046 0.000 2.113 535 E HA -0.281 4.069 4.350 0.000 0.000 0.210 535 E C 1.333 177.942 176.600 0.015 0.000 1.040 535 E CA 2.249 58.661 56.400 0.020 0.000 0.847 535 E CB -1.092 28.612 29.700 0.007 0.000 0.755 535 E HN 0.720 nan 8.360 nan 0.000 0.459 536 Q N -0.574 119.236 119.800 0.017 0.000 2.509 536 Q HA 0.660 5.001 4.340 0.000 0.000 0.236 536 Q C -0.836 175.177 176.000 0.020 0.000 1.073 536 Q CA -0.495 55.315 55.803 0.011 0.000 0.867 536 Q CB 0.554 29.292 28.738 -0.000 0.000 1.181 536 Q HN 0.380 nan 8.270 nan 0.000 0.526 537 L N 3.113 124.350 121.223 0.024 0.000 2.401 537 L HA 0.672 5.012 4.340 0.000 0.000 0.266 537 L C -2.487 174.398 176.870 0.025 0.000 0.991 537 L CA -1.640 53.219 54.840 0.032 0.000 0.818 537 L CB 1.980 44.067 42.059 0.046 0.000 1.321 537 L HN 0.509 nan 8.230 nan 0.000 0.413 538 P HA 0.380 nan 4.420 nan 0.000 0.272 538 P C -0.529 176.786 177.300 0.024 0.000 1.240 538 P CA -0.280 62.834 63.100 0.024 0.000 0.791 538 P CB 0.317 32.033 31.700 0.027 0.000 0.978 539 E N 0.402 120.614 120.200 0.021 0.000 2.435 539 E HA -0.070 4.280 4.350 0.000 0.000 0.256 539 E C 1.106 177.718 176.600 0.020 0.000 1.245 539 E CA 0.207 56.619 56.400 0.019 0.000 0.989 539 E CB -0.260 29.450 29.700 0.016 0.000 0.983 539 E HN 0.594 nan 8.360 nan 0.000 0.480 540 Q N -0.072 119.739 119.800 0.017 0.000 2.020 540 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 540 Q C 1.381 177.391 176.000 0.016 0.000 0.982 540 Q CA 1.918 57.730 55.803 0.016 0.000 0.838 540 Q CB -0.718 28.027 28.738 0.012 0.000 0.899 540 Q HN 0.998 nan 8.270 nan 0.000 0.423 544 E N 0.347 120.559 120.200 0.020 0.000 2.110 544 E HA -0.259 4.092 4.350 0.000 0.000 0.193 544 E C 1.827 178.435 176.600 0.013 0.000 0.988 544 E CA 1.806 58.213 56.400 0.012 0.000 0.804 544 E CB -0.711 28.992 29.700 0.006 0.000 0.745 544 E HN 0.716 nan 8.360 nan 0.000 0.458 545 Q N -0.806 119.004 119.800 0.017 0.000 2.020 545 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 545 Q C 2.353 178.368 176.000 0.025 0.000 0.982 545 Q CA 1.732 57.542 55.803 0.012 0.000 0.838 545 Q CB -0.277 28.472 28.738 0.019 0.000 0.899 545 Q HN 0.498 nan 8.270 nan 0.000 0.423 546 L N 0.759 122.023 121.223 0.069 0.000 2.021 546 L HA -0.229 4.111 4.340 0.000 0.000 0.215 546 L C 2.146 179.076 176.870 0.100 0.000 1.074 546 L CA 2.565 57.481 54.840 0.128 0.000 0.760 546 L CB -1.136 40.993 42.059 0.118 0.000 0.889 546 L HN 0.250 nan 8.230 nan 0.000 0.433 547 T N -0.654 113.933 114.554 0.056 0.000 2.821 547 T HA -0.147 4.203 4.350 0.000 0.000 0.267 547 T C 2.007 176.722 174.700 0.026 0.000 1.046 547 T CA 1.295 63.420 62.100 0.042 0.000 1.139 547 T CB -0.199 68.681 68.868 0.019 0.000 0.871 547 T HN 0.328 nan 8.240 nan 0.000 0.454 548 R N 0.832 121.333 120.500 0.002 0.000 2.080 548 R HA -0.053 4.287 4.340 0.000 0.000 0.236 548 R C 2.762 179.033 176.300 -0.050 0.000 1.137 548 R CA 1.391 57.478 56.100 -0.023 0.000 0.943 548 R CB -0.140 30.139 30.300 -0.035 0.000 0.846 548 R HN 0.327 nan 8.270 nan 0.000 0.431 549 R N 0.311 120.751 120.500 -0.099 0.000 2.105 549 R HA -0.160 4.180 4.340 0.000 0.000 0.239 549 R C 2.359 178.598 176.300 -0.102 0.000 1.135 549 R CA 1.290 57.238 56.100 -0.253 0.000 0.967 549 R CB -0.442 29.487 30.300 -0.618 0.000 0.861 549 R HN 0.279 nan 8.270 nan 0.000 0.442 550 L N -0.038 121.221 121.223 0.059 0.000 2.131 550 L HA -0.123 4.218 4.340 0.000 0.000 0.206 550 L C 3.249 180.202 176.870 0.137 0.000 1.087 550 L CA 1.399 56.341 54.840 0.170 0.000 0.767 550 L CB -0.587 41.585 42.059 0.189 0.000 0.917 550 L HN 0.210 nan 8.230 nan 0.000 0.441 551 R N 0.605 121.143 120.500 0.062 0.000 2.081 551 R HA -0.185 4.155 4.340 0.000 0.000 0.235 551 R C 1.928 178.240 176.300 0.020 0.000 1.131 551 R CA 1.835 57.954 56.100 0.032 0.000 0.960 551 R CB -1.415 28.889 30.300 0.006 0.000 0.856 551 R HN 0.491 nan 8.270 nan 0.000 0.436 552 E N 0.294 120.498 120.200 0.005 0.000 2.118 552 E HA -0.115 4.235 4.350 0.000 0.000 0.195 552 E C 1.559 178.174 176.600 0.025 0.000 0.992 552 E CA 1.272 57.669 56.400 -0.006 0.000 0.804 552 E CB -0.018 29.658 29.700 -0.039 0.000 0.741 552 E HN 0.357 nan 8.360 nan 0.000 0.458 553 L N -0.883 120.391 121.223 0.085 0.000 2.567 553 L HA 0.205 4.545 4.340 0.000 0.000 0.225 553 L C 1.237 178.173 176.870 0.111 0.000 1.119 553 L CA 0.868 55.811 54.840 0.171 0.000 0.871 553 L CB -0.047 42.210 42.059 0.330 0.000 1.036 553 L HN 0.202 nan 8.230 nan 0.000 0.459 554 G N -0.884 107.930 108.800 0.024 0.000 2.212 554 G HA2 -0.291 3.669 3.960 0.000 0.000 0.255 554 G HA3 -0.291 3.669 3.960 0.000 0.000 0.255 554 G C -0.050 174.649 174.900 -0.336 0.000 1.062 554 G CA -0.215 44.795 45.100 -0.150 0.000 0.815 554 G HN 0.155 nan 8.290 nan 0.000 0.497 555 F N 0.499 120.465 119.950 0.027 0.000 2.561 555 F HA 0.712 5.239 4.527 0.000 0.000 0.321 555 F C 0.748 176.553 175.800 0.009 0.000 1.065 555 F CA -0.556 57.460 58.000 0.027 0.000 0.934 555 F CB 2.238 41.265 39.000 0.044 0.000 1.215 555 F HN 0.124 nan 8.300 nan 0.000 0.471 556 S N 2.495 118.311 115.700 0.194 0.000 2.565 556 S HA 0.745 5.215 4.470 0.000 0.000 0.290 556 S C -1.288 173.325 174.600 0.022 0.000 1.150 556 S CA -0.663 57.575 58.200 0.065 0.000 1.058 556 S CB 1.995 65.209 63.200 0.024 0.000 1.032 556 S HN 0.473 nan 8.310 nan 0.000 0.510 557 L N 1.488 122.679 121.223 -0.053 0.000 2.362 557 L HA 0.779 5.119 4.340 0.000 0.000 0.271 557 L C -0.597 176.133 176.870 -0.233 0.000 1.002 557 L CA 0.074 54.857 54.840 -0.095 0.000 0.818 557 L CB 2.003 44.041 42.059 -0.035 0.000 1.298 557 L HN 0.743 nan 8.230 nan 0.000 0.420 558 S N 3.572 119.101 115.700 -0.285 0.000 2.632 558 S HA 0.745 5.215 4.470 0.000 0.000 0.289 558 S C -1.099 173.415 174.600 -0.143 0.000 1.115 558 S CA -0.687 57.260 58.200 -0.421 0.000 0.889 558 S CB 1.735 64.360 63.200 -0.958 0.000 1.116 558 S HN 0.550 nan 8.310 nan 0.000 0.486 559 L N 1.973 123.161 121.223 -0.059 0.000 2.334 559 L HA 0.608 4.948 4.340 0.000 0.000 0.273 559 L C -0.133 176.837 176.870 0.167 0.000 1.013 559 L CA -0.667 54.219 54.840 0.077 0.000 0.816 559 L CB 1.698 43.835 42.059 0.131 0.000 1.278 559 L HN 0.773 nan 8.230 nan 0.000 0.431 560 Q N 0.987 120.905 119.800 0.197 0.000 2.587 560 Q HA 0.577 4.917 4.340 0.000 0.000 0.293 560 Q C -0.437 175.700 176.000 0.228 0.000 1.083 560 Q CA -0.987 54.951 55.803 0.225 0.000 0.792 560 Q CB 1.948 30.799 28.738 0.188 0.000 1.484 560 Q HN 0.443 nan 8.270 nan 0.000 0.446 561 R N -0.791 119.831 120.500 0.204 0.000 3.875 561 R HA -0.195 4.145 4.340 0.000 0.000 0.321 561 R C -0.948 175.491 176.300 0.232 0.000 1.196 561 R CA 0.612 56.806 56.100 0.157 0.000 0.868 561 R CB -1.763 28.594 30.300 0.095 0.000 1.333 561 R HN 0.628 nan 8.270 nan 0.000 0.522 562 F N -0.285 119.775 119.950 0.184 0.000 2.410 562 F HA 0.391 4.918 4.527 0.000 0.000 0.334 562 F C 1.487 177.529 175.800 0.404 0.000 1.134 562 F CA 1.808 59.955 58.000 0.244 0.000 1.227 562 F CB 1.231 40.358 39.000 0.211 0.000 1.194 562 F HN 0.124 nan 8.300 nan 0.000 0.571 563 G N 2.619 111.126 108.800 -0.489 0.000 3.345 563 G HA2 -0.174 3.786 3.960 0.000 0.000 0.199 563 G HA3 -0.174 3.786 3.960 0.000 0.000 0.199 563 G C 1.101 176.012 174.900 0.019 0.000 1.057 563 G CA 0.027 45.157 45.100 0.050 0.000 0.865 563 G HN 1.187 nan 8.290 nan 0.000 0.449 564 G N 0.502 109.347 108.800 0.074 0.000 2.408 564 G HA2 0.325 4.286 3.960 0.000 0.000 0.215 564 G HA3 0.325 4.286 3.960 0.000 0.000 0.215 564 G C 1.315 176.199 174.900 -0.027 0.000 1.156 564 G CA 1.948 47.080 45.100 0.053 0.000 0.793 564 G HN 1.376 nan 8.290 nan 0.000 0.535 565 R N 0.247 120.678 120.500 -0.115 0.000 3.351 565 R HA 0.484 4.824 4.340 0.000 0.000 0.296 565 R C 1.211 177.457 176.300 -0.090 0.000 1.427 565 R CA -0.329 55.728 56.100 -0.072 0.000 1.257 565 R CB -1.510 28.766 30.300 -0.040 0.000 1.378 565 R HN 0.331 nan 8.270 nan 0.000 0.610 566 F N 1.261 121.090 119.950 -0.202 0.000 2.161 566 F HA -0.162 4.365 4.527 0.000 0.000 0.300 566 F C 1.776 177.614 175.800 0.063 0.000 1.089 566 F CA 1.600 59.573 58.000 -0.045 0.000 1.282 566 F CB -0.171 38.889 39.000 0.100 0.000 1.010 566 F HN 0.439 nan 8.300 nan 0.000 0.485 570 G N 1.683 110.418 108.800 -0.108 0.000 2.422 570 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 570 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 570 G C 1.029 175.904 174.900 -0.042 0.000 1.146 570 G CA 1.162 46.223 45.100 -0.066 0.000 0.769 570 G HN 0.569 nan 8.290 nan 0.000 0.547 571 N N 0.186 118.869 118.700 -0.028 0.000 2.515 571 N HA -0.001 4.739 4.740 0.000 0.000 0.185 571 N C 1.391 176.892 175.510 -0.015 0.000 1.109 571 N CA 0.062 53.103 53.050 -0.015 0.000 0.903 571 N CB 0.140 38.625 38.487 -0.003 0.000 0.969 571 N HN 0.147 nan 8.380 nan 0.000 0.450 572 L N 1.161 122.370 121.223 -0.022 0.000 2.395 572 L HA 0.058 4.398 4.340 0.000 0.000 0.218 572 L C 2.404 179.250 176.870 -0.039 0.000 1.130 572 L CA 0.663 55.486 54.840 -0.028 0.000 0.826 572 L CB -0.573 41.460 42.059 -0.043 0.000 0.941 572 L HN 0.111 nan 8.230 nan 0.000 0.451 573 A N -0.069 122.727 122.820 -0.040 0.000 1.872 573 A HA -0.170 4.151 4.320 0.000 0.000 0.214 573 A C 2.730 180.294 177.584 -0.033 0.000 1.187 573 A CA 1.844 53.857 52.037 -0.041 0.000 0.614 573 A CB -0.703 18.273 19.000 -0.039 0.000 0.826 573 A HN 0.324 nan 8.150 nan 0.000 0.442 574 R N 0.193 120.677 120.500 -0.026 0.000 2.153 574 R HA -0.182 4.159 4.340 0.000 0.000 0.252 574 R C 2.048 178.335 176.300 -0.022 0.000 1.158 574 R CA 2.100 58.187 56.100 -0.021 0.000 0.975 574 R CB -1.753 28.539 30.300 -0.014 0.000 0.871 574 R HN 0.627 nan 8.270 nan 0.000 0.450 575 L N -1.784 119.426 121.223 -0.023 0.000 1.973 575 L HA 0.181 4.521 4.340 0.000 0.000 0.208 575 L C 2.052 178.905 176.870 -0.027 0.000 1.073 575 L CA 1.450 56.277 54.840 -0.022 0.000 0.746 575 L CB -0.671 41.374 42.059 -0.022 0.000 0.891 575 L HN 0.677 nan 8.230 nan 0.000 0.433 576 G N 0.528 109.305 108.800 -0.039 0.000 2.207 576 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 576 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 576 G C 0.027 174.897 174.900 -0.051 0.000 1.053 576 G CA -0.433 44.642 45.100 -0.042 0.000 0.764 576 G HN 0.131 nan 8.290 nan 0.000 0.495 577 L N -0.594 120.589 121.223 -0.068 0.000 2.529 577 L HA 0.241 4.581 4.340 0.000 0.000 0.287 577 L C 2.056 178.860 176.870 -0.112 0.000 1.241 577 L CA 0.535 55.312 54.840 -0.105 0.000 0.857 577 L CB 0.192 42.180 42.059 -0.119 0.000 1.113 577 L HN 0.382 nan 8.230 nan 0.000 0.504 578 A N 3.230 125.942 122.820 -0.180 0.000 1.898 578 A HA 0.030 4.350 4.320 0.000 0.000 0.214 578 A C 0.408 177.997 177.584 0.008 0.000 1.183 578 A CA 1.279 53.251 52.037 -0.109 0.000 0.622 578 A CB -0.087 18.821 19.000 -0.153 0.000 0.824 578 A HN 0.800 nan 8.150 nan 0.000 0.444 579 Y N -5.232 115.071 120.300 0.005 0.000 2.788 579 Y HA 0.705 5.255 4.550 0.000 0.000 0.335 579 Y C -1.501 174.389 175.900 -0.016 0.000 1.287 579 Y CA -2.151 55.957 58.100 0.012 0.000 1.068 579 Y CB 0.526 39.045 38.460 0.099 0.000 1.340 579 Y HN -0.035 nan 8.280 nan 0.000 0.449 580 L N 1.948 123.327 121.223 0.260 0.000 2.404 580 L HA 0.573 4.914 4.340 0.000 0.000 0.272 580 L C -1.123 175.860 176.870 0.189 0.000 0.980 580 L CA -0.825 54.051 54.840 0.061 0.000 0.836 580 L CB 1.896 43.822 42.059 -0.223 0.000 1.238 580 L HN 0.695 nan 8.230 nan 0.000 0.408 581 K N 4.682 125.234 120.400 0.253 0.000 2.281 581 K HA 0.547 4.867 4.320 0.000 0.000 0.272 581 K C -0.738 176.028 176.600 0.278 0.000 1.048 581 K CA -0.266 56.176 56.287 0.259 0.000 0.898 581 K CB 0.822 33.499 32.500 0.295 0.000 1.128 581 K HN 0.513 nan 8.250 nan 0.000 0.460 582 I N 2.958 123.686 120.570 0.263 0.000 2.416 582 I HA -0.016 4.155 4.170 0.000 0.000 0.288 582 I C 0.294 176.580 176.117 0.282 0.000 1.051 582 I CA -0.358 61.156 61.300 0.357 0.000 1.375 582 I CB 0.803 38.997 38.000 0.323 0.000 1.407 582 I HN 0.582 nan 8.210 nan 0.000 0.516 583 D N 5.195 125.768 120.400 0.288 0.000 2.520 583 D HA -0.027 4.613 4.640 0.000 0.000 0.243 583 D C 1.394 177.697 176.300 0.004 0.000 1.160 583 D CA 0.460 54.503 54.000 0.072 0.000 0.877 583 D CB 1.227 41.958 40.800 -0.115 0.000 1.150 583 D HN 0.688 nan 8.370 nan 0.000 0.494 584 G N 2.450 111.252 108.800 0.003 0.000 2.564 584 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 584 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 584 G C 1.454 176.325 174.900 -0.048 0.000 1.124 584 G CA 0.944 46.049 45.100 0.008 0.000 0.764 584 G HN 0.543 nan 8.290 nan 0.000 0.550 585 S N -0.199 115.390 115.700 -0.184 0.000 2.406 585 S HA -0.069 4.401 4.470 0.000 0.000 0.228 585 S C 1.788 176.306 174.600 -0.136 0.000 1.020 585 S CA 0.519 58.578 58.200 -0.235 0.000 0.965 585 S CB -0.448 62.519 63.200 -0.389 0.000 0.798 585 S HN 0.330 nan 8.310 nan 0.000 0.488 586 Y N 0.344 120.698 120.300 0.090 0.000 2.553 586 Y HA 0.452 5.002 4.550 0.000 0.000 0.303 586 Y C 1.146 177.115 175.900 0.114 0.000 1.194 586 Y CA -0.965 57.215 58.100 0.134 0.000 1.305 586 Y CB -0.366 38.255 38.460 0.269 0.000 1.045 586 Y HN 0.302 nan 8.280 nan 0.000 0.514 587 I N -2.254 118.423 120.570 0.178 0.000 4.557 587 I HA 0.126 4.296 4.170 0.000 0.000 0.333 587 I C 1.900 178.058 176.117 0.067 0.000 1.332 587 I CA -0.018 61.354 61.300 0.121 0.000 1.240 587 I CB 0.059 38.124 38.000 0.108 0.000 1.312 587 I HN -0.232 nan 8.210 nan 0.000 0.457 588 R N 1.651 122.180 120.500 0.048 0.000 2.196 588 R HA -0.131 4.209 4.340 0.000 0.000 0.227 588 R C 0.401 176.709 176.300 0.015 0.000 1.108 588 R CA 2.041 58.151 56.100 0.017 0.000 0.884 588 R CB -0.562 29.739 30.300 0.002 0.000 0.839 588 R HN 0.110 nan 8.270 nan 0.000 0.431 589 D N -0.226 120.185 120.400 0.018 0.000 3.035 589 D HA 0.113 4.753 4.640 0.000 0.000 0.290 589 D C 0.990 177.301 176.300 0.019 0.000 1.360 589 D CA -0.088 53.919 54.000 0.011 0.000 0.862 589 D CB -0.028 40.774 40.800 0.004 0.000 1.078 589 D HN 0.239 nan 8.370 nan 0.000 0.487 590 I N 1.270 121.859 120.570 0.031 0.000 2.335 590 I HA -0.294 3.876 4.170 0.000 0.000 0.251 590 I C 1.872 178.004 176.117 0.024 0.000 1.129 590 I CA 1.341 62.663 61.300 0.037 0.000 1.402 590 I CB 0.319 38.350 38.000 0.051 0.000 1.069 590 I HN 0.040 nan 8.210 nan 0.000 0.424 591 D N 0.651 121.060 120.400 0.016 0.000 2.158 591 D HA -0.327 4.313 4.640 0.000 0.000 0.197 591 D C 1.658 177.963 176.300 0.008 0.000 0.995 591 D CA 1.878 55.884 54.000 0.009 0.000 0.846 591 D CB -0.599 40.203 40.800 0.003 0.000 0.941 591 D HN 0.670 nan 8.370 nan 0.000 0.456 592 Q N -0.419 119.385 119.800 0.008 0.000 2.189 592 Q HA 0.190 4.530 4.340 0.000 0.000 0.223 592 Q C -0.308 175.697 176.000 0.008 0.000 0.828 592 Q CA -0.185 55.621 55.803 0.006 0.000 0.967 592 Q CB 0.339 29.078 28.738 0.002 0.000 1.139 592 Q HN 0.214 nan 8.270 nan 0.000 0.497 593 E N 1.632 121.840 120.200 0.014 0.000 3.037 593 E HA 0.150 4.501 4.350 0.000 0.000 0.220 593 E C 0.010 176.623 176.600 0.022 0.000 1.142 593 E CA -0.133 56.276 56.400 0.016 0.000 0.888 593 E CB 1.292 31.003 29.700 0.019 0.000 1.329 593 E HN 0.293 nan 8.360 nan 0.000 0.409 594 S N 0.613 116.323 115.700 0.017 0.000 2.440 594 S HA -0.221 4.249 4.470 0.000 0.000 0.240 594 S C 1.207 175.820 174.600 0.022 0.000 1.014 594 S CA 1.037 59.248 58.200 0.018 0.000 0.980 594 S CB -0.137 63.070 63.200 0.012 0.000 0.775 594 S HN 0.307 nan 8.310 nan 0.000 0.499 595 D N 1.664 122.075 120.400 0.019 0.000 2.309 595 D HA -0.006 4.634 4.640 0.000 0.000 0.212 595 D C 1.755 178.074 176.300 0.032 0.000 0.968 595 D CA 0.882 54.892 54.000 0.017 0.000 0.882 595 D CB -0.152 40.652 40.800 0.006 0.000 0.918 595 D HN 0.538 nan 8.370 nan 0.000 0.503 596 K N 0.246 120.675 120.400 0.049 0.000 2.228 596 K HA 0.019 4.339 4.320 0.000 0.000 0.202 596 K C 2.064 178.724 176.600 0.100 0.000 1.051 596 K CA 0.311 56.650 56.287 0.087 0.000 0.960 596 K CB 0.226 32.785 32.500 0.099 0.000 0.743 596 K HN 0.220 nan 8.250 nan 0.000 0.458 597 R N 0.818 121.354 120.500 0.061 0.000 2.092 597 R HA -0.078 4.262 4.340 0.000 0.000 0.231 597 R C 2.251 178.569 176.300 0.030 0.000 1.119 597 R CA 0.824 56.949 56.100 0.042 0.000 0.970 597 R CB -0.925 29.390 30.300 0.025 0.000 0.864 597 R HN 0.045 nan 8.270 nan 0.000 0.440 598 L N 1.257 122.501 121.223 0.035 0.000 2.051 598 L HA -0.191 4.150 4.340 0.000 0.000 0.214 598 L C 2.247 179.139 176.870 0.036 0.000 1.076 598 L CA 1.591 56.447 54.840 0.026 0.000 0.758 598 L CB -0.689 41.386 42.059 0.026 0.000 0.890 598 L HN 0.103 nan 8.230 nan 0.000 0.433 599 F N -0.153 119.724 119.950 -0.122 0.000 2.102 599 F HA -0.224 4.303 4.527 0.001 0.000 0.298 599 F C 2.268 177.944 175.800 -0.207 0.000 1.105 599 F CA 1.556 59.424 58.000 -0.219 0.000 1.239 599 F CB -0.412 38.424 39.000 -0.274 0.000 0.991 599 F HN 0.048 nan 8.300 nan 0.000 0.474 600 I N 0.769 121.194 120.570 -0.241 0.000 2.151 600 I HA -0.305 3.865 4.170 0.000 0.000 0.243 600 I C 2.356 178.344 176.117 -0.216 0.000 1.080 600 I CA 1.549 62.687 61.300 -0.271 0.000 1.339 600 I CB -1.635 36.324 38.000 -0.068 0.000 1.039 600 I HN 0.291 nan 8.210 nan 0.000 0.409 601 E N 0.851 120.978 120.200 -0.122 0.000 2.065 601 E HA -0.277 4.073 4.350 0.000 0.000 0.201 601 E C 2.303 178.851 176.600 -0.087 0.000 1.016 601 E CA 1.816 58.169 56.400 -0.077 0.000 0.818 601 E CB -0.199 29.475 29.700 -0.044 0.000 0.749 601 E HN 0.543 nan 8.360 nan 0.000 0.453 602 A N 1.167 123.904 122.820 -0.140 0.000 1.883 602 A HA -0.225 4.095 4.320 0.000 0.000 0.217 602 A C 2.183 179.757 177.584 -0.017 0.000 1.186 602 A CA 1.457 53.439 52.037 -0.092 0.000 0.624 602 A CB -0.742 18.148 19.000 -0.183 0.000 0.822 602 A HN 0.176 nan 8.150 nan 0.000 0.444 603 I N -0.502 119.928 120.570 -0.232 0.000 2.069 603 I HA -0.391 3.779 4.170 0.000 0.000 0.237 603 I C 2.878 179.045 176.117 0.084 0.000 1.053 603 I CA 2.016 63.330 61.300 0.024 0.000 1.311 603 I CB -0.753 37.142 38.000 -0.176 0.000 1.030 603 I HN 0.464 nan 8.210 nan 0.000 0.398 604 Q N 0.328 120.133 119.800 0.009 0.000 2.096 604 Q HA -0.321 4.019 4.340 0.000 0.000 0.208 604 Q C 2.626 178.674 176.000 0.080 0.000 0.993 604 Q CA 2.630 58.459 55.803 0.043 0.000 0.862 604 Q CB -0.581 28.163 28.738 0.011 0.000 0.915 604 Q HN 0.630 nan 8.270 nan 0.000 0.416 605 R N 0.499 121.034 120.500 0.058 0.000 2.148 605 R HA 0.061 4.401 4.340 0.000 0.000 0.227 605 R C 2.081 178.452 176.300 0.118 0.000 1.103 605 R CA 1.576 57.718 56.100 0.071 0.000 0.983 605 R CB -1.148 29.176 30.300 0.041 0.000 0.874 605 R HN 0.430 nan 8.270 nan 0.000 0.451 606 A N 0.461 123.362 122.820 0.136 0.000 1.861 606 A HA 0.440 4.760 4.320 0.000 0.000 0.212 606 A C 2.804 180.427 177.584 0.065 0.000 1.199 606 A CA 1.378 53.481 52.037 0.109 0.000 0.613 606 A CB -0.833 18.249 19.000 0.137 0.000 0.846 606 A HN 0.821 nan 8.150 nan 0.000 0.446 607 A N -0.530 122.332 122.820 0.070 0.000 1.859 607 A HA -0.292 4.029 4.320 0.000 0.000 0.217 607 A C 2.163 179.763 177.584 0.027 0.000 1.198 607 A CA 2.003 54.051 52.037 0.018 0.000 0.629 607 A CB -1.318 17.690 19.000 0.013 0.000 0.830 607 A HN 0.742 nan 8.150 nan 0.000 0.446 608 H N 0.127 119.190 119.070 -0.011 0.000 2.357 608 H HA -0.180 4.377 4.556 0.000 0.000 0.296 608 H C 2.335 177.653 175.328 -0.016 0.000 1.108 608 H CA 2.165 58.205 56.048 -0.015 0.000 1.273 608 H CB -0.387 29.372 29.762 -0.005 0.000 1.367 608 H HN 0.471 nan 8.280 nan 0.000 0.498 609 S N 0.537 116.285 115.700 0.080 0.000 2.374 609 S HA -0.161 4.309 4.470 0.000 0.000 0.227 609 S C 2.027 176.583 174.600 -0.073 0.000 1.037 609 S CA 1.675 59.892 58.200 0.027 0.000 1.024 609 S CB -0.561 62.675 63.200 0.059 0.000 0.861 609 S HN 0.618 nan 8.310 nan 0.000 0.456 610 I N -2.029 118.496 120.570 -0.076 0.000 3.889 610 I HA 0.328 4.498 4.170 0.000 0.000 0.332 610 I C -0.995 175.056 176.117 -0.111 0.000 1.493 610 I CA -0.141 61.108 61.300 -0.085 0.000 1.158 610 I CB -0.175 37.786 38.000 -0.065 0.000 1.117 610 I HN -0.038 nan 8.210 nan 0.000 0.411 611 D N 1.472 121.772 120.400 -0.167 0.000 2.751 611 D HA -0.193 4.447 4.640 0.000 0.000 0.233 611 D C -0.300 175.929 176.300 -0.118 0.000 1.149 611 D CA 0.581 54.478 54.000 -0.172 0.000 0.682 611 D CB -1.084 39.626 40.800 -0.152 0.000 1.068 611 D HN 0.316 nan 8.370 nan 0.000 0.429 612 L N 0.647 121.813 121.223 -0.095 0.000 2.265 612 L HA 0.430 4.770 4.340 0.000 0.000 0.289 612 L C -2.176 174.666 176.870 -0.046 0.000 1.033 612 L CA -1.864 52.933 54.840 -0.071 0.000 0.814 612 L CB 1.022 43.031 42.059 -0.084 0.000 1.203 612 L HN -0.277 nan 8.230 nan 0.000 0.423 613 P HA 0.258 nan 4.420 nan 0.000 0.272 613 P C -1.066 176.290 177.300 0.093 0.000 1.223 613 P CA -0.076 63.017 63.100 -0.011 0.000 0.784 613 P CB 0.609 32.243 31.700 -0.110 0.000 0.923 614 L N 2.884 124.188 121.223 0.134 0.000 2.362 614 L HA 0.554 4.894 4.340 0.000 0.000 0.275 614 L C -0.111 176.846 176.870 0.145 0.000 0.998 614 L CA -0.613 54.300 54.840 0.122 0.000 0.820 614 L CB 1.392 43.501 42.059 0.084 0.000 1.270 614 L HN 0.218 nan 8.230 nan 0.000 0.415 615 I N 2.190 122.832 120.570 0.121 0.000 2.509 615 I HA 0.518 4.688 4.170 0.000 0.000 0.293 615 I C 0.062 176.229 176.117 0.084 0.000 1.020 615 I CA -0.660 60.676 61.300 0.060 0.000 1.088 615 I CB 2.221 40.204 38.000 -0.029 0.000 1.267 615 I HN 0.620 nan 8.210 nan 0.000 0.430 616 A N 5.846 128.703 122.820 0.062 0.000 2.269 616 A HA 0.409 4.729 4.320 0.000 0.000 0.302 616 A C -0.116 177.522 177.584 0.090 0.000 1.266 616 A CA -0.424 51.667 52.037 0.090 0.000 0.894 616 A CB 0.174 19.223 19.000 0.081 0.000 1.147 616 A HN 0.743 nan 8.150 nan 0.000 0.537 617 E N 1.297 121.561 120.200 0.106 0.000 2.343 617 E HA 0.324 4.674 4.350 0.000 0.000 0.269 617 E C -0.355 176.289 176.600 0.074 0.000 1.047 617 E CA -0.499 55.958 56.400 0.095 0.000 0.874 617 E CB 0.557 30.319 29.700 0.103 0.000 1.033 617 E HN 0.637 nan 8.360 nan 0.000 0.409 618 R N -0.000 120.541 120.500 0.069 0.000 3.267 618 R HA -0.154 4.187 4.340 0.000 0.000 0.254 618 R C -0.898 175.415 176.300 0.021 0.000 0.993 618 R CA -0.112 56.012 56.100 0.039 0.000 0.670 618 R CB -1.951 28.359 30.300 0.018 0.000 1.125 618 R HN 0.197 nan 8.270 nan 0.000 0.434 619 V N 0.751 120.683 119.914 0.029 0.000 2.432 619 V HA 0.294 4.415 4.120 0.000 0.000 0.271 619 V C 1.492 177.512 176.094 -0.124 0.000 1.046 619 V CA 1.133 63.422 62.300 -0.019 0.000 0.945 619 V CB 1.196 33.036 31.823 0.029 0.000 0.992 619 V HN 0.579 nan 8.190 nan 0.000 0.471 620 E N 2.876 123.012 120.200 -0.106 0.000 2.511 620 E HA 0.288 4.638 4.350 0.000 0.000 0.209 620 E C 0.752 177.271 176.600 -0.136 0.000 0.986 620 E CA 0.634 56.958 56.400 -0.126 0.000 0.974 620 E CB 0.756 30.411 29.700 -0.074 0.000 1.030 620 E HN 0.825 nan 8.360 nan 0.000 0.490 621 T N -3.477 111.003 114.554 -0.123 0.000 2.900 621 T HA 0.453 4.803 4.350 0.000 0.000 0.303 621 T C 0.411 175.055 174.700 -0.093 0.000 1.142 621 T CA -0.043 61.997 62.100 -0.101 0.000 1.007 621 T CB 1.965 70.796 68.868 -0.060 0.000 1.156 621 T HN -0.069 nan 8.240 nan 0.000 0.490 622 E N 1.654 121.807 120.200 -0.080 0.000 2.204 622 E HA 0.048 4.398 4.350 0.000 0.000 0.195 622 E C 2.092 178.674 176.600 -0.031 0.000 0.990 622 E CA 2.022 58.389 56.400 -0.056 0.000 0.821 622 E CB -0.862 28.812 29.700 -0.044 0.000 0.750 622 E HN 0.858 nan 8.360 nan 0.000 0.477 623 G N 0.564 109.347 108.800 -0.028 0.000 2.480 623 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 623 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 623 G C 1.314 176.209 174.900 -0.008 0.000 1.200 623 G CA 0.974 46.065 45.100 -0.015 0.000 0.782 623 G HN 0.375 nan 8.290 nan 0.000 0.554 624 E N 0.010 120.204 120.200 -0.011 0.000 2.097 624 E HA -0.156 4.194 4.350 0.000 0.000 0.196 624 E C 2.357 178.963 176.600 0.011 0.000 1.000 624 E CA 0.937 57.338 56.400 0.002 0.000 0.804 624 E CB -0.261 29.438 29.700 -0.002 0.000 0.740 624 E HN 0.327 nan 8.360 nan 0.000 0.454 625 L N 1.463 122.688 121.223 0.003 0.000 2.012 625 L HA -0.279 4.061 4.340 0.000 0.000 0.210 625 L C 2.617 179.499 176.870 0.020 0.000 1.073 625 L CA 2.737 57.593 54.840 0.026 0.000 0.748 625 L CB -1.180 40.898 42.059 0.031 0.000 0.891 625 L HN 0.195 nan 8.230 nan 0.000 0.431 626 Q N -0.863 118.942 119.800 0.008 0.000 2.084 626 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 626 Q C 2.471 178.476 176.000 0.009 0.000 0.978 626 Q CA 2.757 58.563 55.803 0.006 0.000 0.844 626 Q CB -1.876 26.863 28.738 0.001 0.000 0.898 626 Q HN 0.653 nan 8.270 nan 0.000 0.426 627 V N -1.260 118.661 119.914 0.011 0.000 2.548 627 V HA -0.118 4.002 4.120 0.000 0.000 0.249 627 V C 2.326 178.431 176.094 0.018 0.000 1.055 627 V CA 1.709 64.018 62.300 0.014 0.000 1.065 627 V CB -0.434 31.398 31.823 0.016 0.000 0.681 627 V HN 0.648 nan 8.190 nan 0.000 0.462 628 I N 0.313 120.897 120.570 0.023 0.000 2.226 628 I HA -0.208 3.962 4.170 0.000 0.000 0.245 628 I C 2.842 178.971 176.117 0.019 0.000 1.100 628 I CA 2.253 63.569 61.300 0.027 0.000 1.374 628 I CB -0.435 37.588 38.000 0.037 0.000 1.057 628 I HN 0.307 nan 8.210 nan 0.000 0.413 629 R N 1.288 121.796 120.500 0.014 0.000 2.080 629 R HA -0.186 4.154 4.340 0.000 0.000 0.236 629 R C 1.413 177.718 176.300 0.007 0.000 1.137 629 R CA 1.337 57.440 56.100 0.005 0.000 0.943 629 R CB -0.222 30.078 30.300 0.001 0.000 0.846 629 R HN 0.458 nan 8.270 nan 0.000 0.431 633 L N 0.344 121.597 121.223 0.051 0.000 2.452 633 L HA 0.339 4.680 4.340 0.000 0.000 0.267 633 L C 1.746 178.679 176.870 0.105 0.000 1.188 633 L CA -0.484 54.403 54.840 0.078 0.000 0.821 633 L CB 0.306 42.402 42.059 0.061 0.000 1.102 633 L HN 0.253 nan 8.230 nan 0.000 0.470 634 Y N 1.616 121.913 120.300 -0.005 0.000 2.163 634 Y HA 0.124 4.674 4.550 0.000 0.000 0.288 634 Y C 1.011 176.877 175.900 -0.057 0.000 1.136 634 Y CA 0.963 59.049 58.100 -0.022 0.000 1.147 634 Y CB -0.074 38.379 38.460 -0.013 0.000 0.987 634 Y HN 0.489 nan 8.280 nan 0.000 0.509 635 G N -0.800 107.918 108.800 -0.137 0.000 2.619 635 G HA2 0.577 4.538 3.960 0.000 0.000 0.296 635 G HA3 0.577 4.538 3.960 0.000 0.000 0.296 635 G C -2.091 172.710 174.900 -0.165 0.000 1.334 635 G CA -0.471 44.446 45.100 -0.306 0.000 0.934 635 G HN -0.005 nan 8.290 nan 0.000 0.476 636 V N 0.693 120.478 119.914 -0.215 0.000 2.969 636 V HA 0.686 4.806 4.120 0.000 0.000 0.304 636 V C -0.815 175.219 176.094 -0.099 0.000 1.192 636 V CA -0.646 61.608 62.300 -0.078 0.000 0.962 636 V CB 2.016 33.839 31.823 0.001 0.000 1.045 636 V HN 1.140 nan 8.190 nan 0.000 0.428 637 Q N 3.316 123.177 119.800 0.102 0.000 2.482 637 Q HA 0.892 5.232 4.340 0.000 0.000 0.286 637 Q C -0.544 175.630 176.000 0.289 0.000 1.007 637 Q CA -0.320 55.597 55.803 0.190 0.000 0.801 637 Q CB 2.955 31.723 28.738 0.049 0.000 1.455 637 Q HN 1.346 nan 8.270 nan 0.000 0.398 638 G N -0.578 108.411 108.800 0.315 0.000 2.337 638 G HA2 0.306 4.266 3.960 0.000 0.000 0.298 638 G HA3 0.306 4.266 3.960 0.000 0.000 0.298 638 G C -0.019 174.902 174.900 0.036 0.000 1.335 638 G CA 0.180 45.350 45.100 0.118 0.000 0.875 638 G HN 0.749 nan 8.290 nan 0.000 0.579 639 Q N -0.905 118.867 119.800 -0.045 0.000 2.226 639 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 639 Q C 2.556 178.455 176.000 -0.168 0.000 0.975 639 Q CA 2.309 58.077 55.803 -0.059 0.000 0.866 639 Q CB -0.363 28.346 28.738 -0.049 0.000 0.915 639 Q HN 1.642 nan 8.270 nan 0.000 0.440 640 L N -0.507 120.480 121.223 -0.392 0.000 2.551 640 L HA 0.093 4.433 4.340 0.000 0.000 0.230 640 L C -0.016 176.399 176.870 -0.757 0.000 1.163 640 L CA 1.038 55.496 54.840 -0.636 0.000 0.826 640 L CB -0.759 40.760 42.059 -0.900 0.000 0.943 640 L HN 0.427 nan 8.230 nan 0.000 0.452 641 F N 0.148 120.094 119.950 -0.006 0.000 2.627 641 F HA 0.656 5.184 4.527 0.000 0.000 0.329 641 F C 1.252 177.065 175.800 0.022 0.000 1.378 641 F CA -0.555 57.443 58.000 -0.004 0.000 1.134 641 F CB -0.477 38.509 39.000 -0.023 0.000 1.229 641 F HN 0.093 nan 8.300 nan 0.000 0.537 642 G N 0.479 109.341 108.800 0.105 0.000 2.894 642 G HA2 0.102 4.062 3.960 0.000 0.000 0.247 642 G HA3 0.102 4.062 3.960 0.000 0.000 0.247 642 G C -0.200 174.767 174.900 0.110 0.000 1.442 642 G CA -0.351 44.807 45.100 0.097 0.000 0.897 642 G HN 0.731 nan 8.290 nan 0.000 0.550 643 E N 0.682 120.947 120.200 0.108 0.000 2.349 643 E HA 0.725 5.075 4.350 0.000 0.000 0.262 643 E C -1.272 175.436 176.600 0.181 0.000 1.088 643 E CA -0.634 55.842 56.400 0.127 0.000 0.899 643 E CB -0.232 29.536 29.700 0.114 0.000 1.044 643 E HN 0.809 nan 8.360 nan 0.000 0.420 644 P HA 0.564 nan 4.420 nan 0.000 0.272 644 P C -0.959 176.571 177.300 0.383 0.000 1.254 644 P CA 0.563 63.844 63.100 0.302 0.000 0.795 644 P CB 0.910 32.794 31.700 0.308 0.000 1.022 645 A N -0.567 122.475 122.820 0.371 0.000 2.581 645 A HA 0.549 4.869 4.320 0.000 0.000 0.294 645 A C -2.939 174.520 177.584 -0.207 0.000 1.035 645 A CA -1.111 50.989 52.037 0.105 0.000 0.684 645 A CB 0.274 19.334 19.000 0.100 0.000 1.282 645 A HN 0.381 nan 8.150 nan 0.000 0.417 646 P HA -0.090 nan 4.420 nan 0.000 0.272 646 P C -0.137 177.255 177.300 0.153 0.000 1.225 646 P CA 0.097 63.014 63.100 -0.304 0.000 0.800 646 P CB 0.408 31.958 31.700 -0.250 0.000 0.894 647 W N 1.761 123.133 121.300 0.119 0.000 2.585 647 W HA 0.326 4.986 4.660 0.000 0.000 0.337 647 W C -0.141 176.286 176.519 -0.153 0.000 1.226 647 W CA 0.218 57.490 57.345 -0.121 0.000 1.463 647 W CB 0.284 29.626 29.460 -0.196 0.000 1.458 647 W HN 0.407 nan 8.180 nan 0.000 0.458 648 G N 0.000 108.477 108.800 -0.538 0.000 5.446 648 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 648 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 648 G CA 0.000 44.850 45.100 -0.416 0.000 0.502 648 G HN 0.000 nan 8.290 nan 0.000 0.925