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 3cvn_1_A DATA FIRST_RESID 336 DATA SEQUENCE TDYPFEANNP YMYHENPMEE GLSMLKLANL AEAALAFEAV CQAAPEREEA DATA SEQUENCE WRSLGLTQAE NEKDGLAIIA LNHARMLDPK DIAVHAALAV SHTNEHNANA DATA SEQUENCE ALASLRAWLL SQPQYEQLGS VNLXXXXXXX XXXXXXXXFF FAAPNEYREC DATA SEQUENCE RTLLHAALEM NPNDAQLHAS LGVLYNLSNN YDSAAANLRR AVELRPDDAQ DATA SEQUENCE LWNKLGATLA NGNRPQEALD AYNRALDINP GYVRVMYNMA VSYSNMSQYD DATA SEQUENCE LAAKQLVRAI YMQVGXXXXX GEASREATRS MWDFFRMLLN VMNRPDLVEL DATA SEQUENCE TYAQNVEPFA KEFGLQSMLL 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 336 T HA 0.000 nan 4.350 nan 0.000 0.228 336 T C 0.000 174.820 174.700 0.200 0.000 1.109 336 T CA 0.000 62.266 62.100 0.277 0.000 1.349 336 T CB 0.000 69.132 68.868 0.440 0.000 0.612 337 D N 0.364 120.889 120.400 0.208 0.000 2.369 337 D HA 0.116 4.654 4.640 -0.171 0.000 0.211 337 D C 0.180 176.532 176.300 0.085 0.000 1.077 337 D CA 0.052 54.122 54.000 0.118 0.000 0.842 337 D CB -0.104 40.743 40.800 0.079 0.000 0.947 337 D HN 0.445 nan 8.370 nan 0.000 0.509 338 Y N 2.203 122.461 120.300 -0.068 0.000 2.328 338 Y HA 0.372 4.911 4.550 -0.019 0.000 0.337 338 Y C -2.282 173.396 175.900 -0.370 0.000 1.008 338 Y CA -2.537 55.409 58.100 -0.257 0.000 1.129 338 Y CB 1.848 40.070 38.460 -0.397 0.000 1.185 338 Y HN -0.217 nan 8.280 nan 0.000 0.476 339 P HA 0.084 nan 4.420 nan 0.000 0.238 339 P C -1.000 176.222 177.300 -0.130 0.000 1.794 339 P CA 0.098 63.040 63.100 -0.263 0.000 1.088 339 P CB -0.696 30.852 31.700 -0.253 0.000 1.923 340 F N 1.260 121.356 119.950 0.243 0.000 2.607 340 F HA 0.009 4.465 4.527 -0.118 0.000 0.374 340 F C 1.645 177.533 175.800 0.147 0.000 1.104 340 F CA 0.382 58.552 58.000 0.284 0.000 1.296 340 F CB 0.136 39.263 39.000 0.212 0.000 1.085 340 F HN 0.182 nan 8.300 nan 0.000 0.584 341 E N 2.064 122.471 120.200 0.345 0.000 2.465 341 E HA 0.031 4.278 4.350 -0.171 0.000 0.260 341 E C 0.775 177.485 176.600 0.183 0.000 0.980 341 E CA 0.323 56.849 56.400 0.210 0.000 0.927 341 E CB 0.947 30.757 29.700 0.183 0.000 0.934 341 E HN 0.780 nan 8.360 nan 0.000 0.459 342 A N 4.191 127.093 122.820 0.137 0.000 1.841 342 A HA -0.195 4.023 4.320 -0.171 0.000 0.214 342 A C 1.471 179.115 177.584 0.100 0.000 1.195 342 A CA 1.715 53.818 52.037 0.110 0.000 0.611 342 A CB -0.913 18.139 19.000 0.088 0.000 0.835 342 A HN 0.742 nan 8.150 nan 0.000 0.443 343 N N 0.170 118.930 118.700 0.100 0.000 2.555 343 N HA 0.443 5.080 4.740 -0.171 0.000 0.244 343 N C -0.382 175.204 175.510 0.127 0.000 1.114 343 N CA 0.477 53.591 53.050 0.105 0.000 0.963 343 N CB -1.018 37.519 38.487 0.083 0.000 1.276 343 N HN 0.896 nan 8.380 nan 0.000 0.510 344 N N 2.479 121.267 118.700 0.146 0.000 2.817 344 N HA 0.398 5.036 4.740 -0.171 0.000 0.234 344 N C -1.330 174.321 175.510 0.234 0.000 1.066 344 N CA -1.540 51.607 53.050 0.161 0.000 0.926 344 N CB 0.529 39.074 38.487 0.096 0.000 1.176 344 N HN 0.487 nan 8.380 nan 0.000 0.506 345 P HA -0.168 nan 4.420 nan 0.000 0.218 345 P C 0.247 177.735 177.300 0.312 0.000 1.148 345 P CA 1.133 64.356 63.100 0.205 0.000 0.822 345 P CB 0.039 31.707 31.700 -0.053 0.000 0.784 346 Y N -1.032 119.399 120.300 0.218 0.000 2.616 346 Y HA 0.038 4.486 4.550 -0.170 0.000 0.296 346 Y C 2.606 178.605 175.900 0.165 0.000 1.154 346 Y CA 0.453 58.607 58.100 0.091 0.000 1.325 346 Y CB -0.816 37.529 38.460 -0.191 0.000 1.007 346 Y HN -0.160 nan 8.280 nan 0.000 0.542 347 M N -1.545 118.182 119.600 0.213 0.000 2.460 347 M HA -0.200 4.178 4.480 -0.171 0.000 0.263 347 M C 0.943 177.194 176.300 -0.082 0.000 1.071 347 M CA 1.550 56.840 55.300 -0.017 0.000 1.096 347 M CB -0.841 31.653 32.600 -0.177 0.000 1.408 347 M HN 0.417 nan 8.290 nan 0.000 0.463 348 Y N -1.230 119.127 120.300 0.095 0.000 2.397 348 Y HA -0.009 4.438 4.550 -0.172 0.000 0.292 348 Y C 1.331 177.213 175.900 -0.031 0.000 1.115 348 Y CA 0.081 58.166 58.100 -0.026 0.000 1.208 348 Y CB -0.367 38.000 38.460 -0.155 0.000 1.046 348 Y HN 0.231 nan 8.280 nan 0.000 0.552 349 H N -0.223 118.917 119.070 0.117 0.000 2.654 349 H HA -0.013 4.441 4.556 -0.170 0.000 0.376 349 H C 1.573 176.927 175.328 0.043 0.000 1.503 349 H CA 0.651 56.740 56.048 0.069 0.000 1.464 349 H CB 0.471 30.278 29.762 0.076 0.000 1.565 349 H HN 0.141 nan 8.280 nan 0.000 0.614 350 E N -0.319 119.982 120.200 0.168 0.000 2.079 350 E HA -0.093 4.155 4.350 -0.171 0.000 0.191 350 E C 0.082 176.725 176.600 0.072 0.000 0.961 350 E CA 0.345 56.796 56.400 0.084 0.000 0.823 350 E CB 0.386 30.119 29.700 0.056 0.000 0.789 350 E HN 0.432 nan 8.360 nan 0.000 0.459 351 N N 0.743 119.491 118.700 0.080 0.000 2.813 351 N HA 0.162 4.800 4.740 -0.171 0.000 0.282 351 N C -2.174 173.350 175.510 0.023 0.000 1.748 351 N CA -1.751 51.325 53.050 0.042 0.000 0.860 351 N CB 1.388 39.892 38.487 0.029 0.000 1.204 351 N HN 0.103 nan 8.380 nan 0.000 0.490 352 P HA -0.138 nan 4.420 nan 0.000 0.220 352 P C 1.470 178.682 177.300 -0.147 0.000 1.148 352 P CA 0.640 63.701 63.100 -0.064 0.000 0.803 352 P CB 0.479 32.158 31.700 -0.034 0.000 0.782 353 M N 1.005 120.573 119.600 -0.053 0.000 2.132 353 M HA -0.113 4.264 4.480 -0.171 0.000 0.263 353 M C 2.301 178.612 176.300 0.019 0.000 1.065 353 M CA 2.503 57.818 55.300 0.024 0.000 1.122 353 M CB -1.522 31.108 32.600 0.051 0.000 1.365 353 M HN -0.053 nan 8.290 nan 0.000 0.411 354 E N 0.030 120.226 120.200 -0.006 0.000 2.072 354 E HA -0.212 4.035 4.350 -0.171 0.000 0.191 354 E C 1.877 178.446 176.600 -0.052 0.000 0.985 354 E CA 1.791 58.188 56.400 -0.005 0.000 0.801 354 E CB -1.125 28.577 29.700 0.004 0.000 0.750 354 E HN 0.813 nan 8.360 nan 0.000 0.452 355 E N -0.338 119.804 120.200 -0.096 0.000 2.077 355 E HA -0.059 4.189 4.350 -0.171 0.000 0.193 355 E C 2.488 178.911 176.600 -0.295 0.000 0.989 355 E CA 0.620 56.934 56.400 -0.142 0.000 0.800 355 E CB -0.258 29.378 29.700 -0.108 0.000 0.746 355 E HN 0.532 nan 8.360 nan 0.000 0.452 356 G N 1.428 109.915 108.800 -0.522 0.000 2.446 356 G HA2 -0.260 3.597 3.960 -0.171 0.000 0.217 356 G HA3 -0.260 3.597 3.960 -0.171 0.000 0.217 356 G C 1.587 176.222 174.900 -0.442 0.000 1.168 356 G CA 0.644 45.152 45.100 -0.986 0.000 0.771 356 G HN 0.093 nan 8.290 nan 0.000 0.551 357 L N 0.542 121.738 121.223 -0.046 0.000 2.046 357 L HA -0.099 4.138 4.340 -0.171 0.000 0.208 357 L C 3.104 179.987 176.870 0.022 0.000 1.077 357 L CA 1.293 56.211 54.840 0.128 0.000 0.747 357 L CB -0.552 41.585 42.059 0.130 0.000 0.896 357 L HN 0.350 nan 8.230 nan 0.000 0.432 358 S N -0.050 115.631 115.700 -0.030 0.000 2.353 358 S HA -0.233 4.135 4.470 -0.171 0.000 0.222 358 S C 2.019 176.594 174.600 -0.043 0.000 1.035 358 S CA 1.578 59.760 58.200 -0.030 0.000 1.025 358 S CB -0.166 63.012 63.200 -0.035 0.000 0.902 358 S HN 0.305 nan 8.310 nan 0.000 0.440 359 M N 0.688 120.230 119.600 -0.096 0.000 2.460 359 M HA 0.045 4.422 4.480 -0.171 0.000 0.263 359 M C 1.750 178.013 176.300 -0.061 0.000 1.071 359 M CA 0.677 55.920 55.300 -0.094 0.000 1.096 359 M CB -0.273 32.226 32.600 -0.168 0.000 1.408 359 M HN 0.356 nan 8.290 nan 0.000 0.463 360 L N 0.362 121.565 121.223 -0.033 0.000 2.131 360 L HA -0.230 4.008 4.340 -0.171 0.000 0.210 360 L C 2.998 179.870 176.870 0.003 0.000 1.092 360 L CA 1.692 56.538 54.840 0.010 0.000 0.759 360 L CB -0.942 41.155 42.059 0.063 0.000 0.903 360 L HN 0.328 nan 8.230 nan 0.000 0.435 361 K N -0.002 120.401 120.400 0.003 0.000 2.202 361 K HA 0.302 4.520 4.320 -0.171 0.000 0.201 361 K C 1.665 178.269 176.600 0.007 0.000 1.051 361 K CA 1.239 57.530 56.287 0.007 0.000 0.977 361 K CB -0.917 31.589 32.500 0.010 0.000 0.792 361 K HN 0.263 nan 8.250 nan 0.000 0.469 362 L N -1.445 119.779 121.223 0.002 0.000 2.766 362 L HA 0.826 5.064 4.340 -0.171 0.000 0.242 362 L C 1.731 178.607 176.870 0.010 0.000 1.136 362 L CA 1.004 55.848 54.840 0.007 0.000 0.933 362 L CB -0.481 41.581 42.059 0.005 0.000 1.241 362 L HN 0.772 nan 8.230 nan 0.000 0.522 363 A N 0.391 123.214 122.820 0.005 0.000 2.363 363 A HA 0.659 4.877 4.320 -0.171 0.000 0.180 363 A C -0.096 177.496 177.584 0.013 0.000 1.219 363 A CA 0.563 52.606 52.037 0.010 0.000 1.864 363 A CB 0.153 19.153 19.000 -0.000 0.000 2.313 363 A HN 0.908 nan 8.150 nan 0.000 0.894 364 N N -2.181 116.518 118.700 -0.003 0.000 2.647 364 N HA 0.509 5.147 4.740 -0.171 0.000 0.266 364 N C -0.114 175.387 175.510 -0.015 0.000 1.373 364 N CA -0.714 52.337 53.050 0.002 0.000 0.807 364 N CB 0.741 39.234 38.487 0.011 0.000 1.513 364 N HN 0.142 nan 8.380 nan 0.000 0.505 365 L N 0.218 121.443 121.223 0.003 0.000 2.056 365 L HA 0.086 4.323 4.340 -0.171 0.000 0.207 365 L C 2.423 179.293 176.870 0.001 0.000 1.078 365 L CA 2.216 57.062 54.840 0.010 0.000 0.749 365 L CB -1.770 40.304 42.059 0.026 0.000 0.901 365 L HN 0.934 nan 8.230 nan 0.000 0.433 366 A N -0.917 121.903 122.820 -0.000 0.000 1.883 366 A HA -0.188 4.030 4.320 -0.171 0.000 0.217 366 A C 2.205 179.776 177.584 -0.022 0.000 1.186 366 A CA 1.512 53.551 52.037 0.003 0.000 0.624 366 A CB -0.405 18.596 19.000 0.001 0.000 0.822 366 A HN 0.406 nan 8.150 nan 0.000 0.444 367 E N -0.129 120.046 120.200 -0.041 0.000 2.051 367 E HA -0.158 4.089 4.350 -0.171 0.000 0.192 367 E C 2.409 178.833 176.600 -0.293 0.000 0.991 367 E CA 1.276 57.630 56.400 -0.077 0.000 0.799 367 E CB -0.663 29.023 29.700 -0.023 0.000 0.748 367 E HN 0.562 nan 8.360 nan 0.000 0.449 368 A N 1.531 124.186 122.820 -0.276 0.000 1.908 368 A HA -0.153 4.065 4.320 -0.171 0.000 0.218 368 A C 2.417 179.732 177.584 -0.449 0.000 1.181 368 A CA 2.285 54.042 52.037 -0.465 0.000 0.627 368 A CB -0.577 18.289 19.000 -0.222 0.000 0.818 368 A HN 0.280 nan 8.150 nan 0.000 0.445 369 A N -0.492 122.263 122.820 -0.108 0.000 1.930 369 A HA 0.031 4.248 4.320 -0.171 0.000 0.217 369 A C 2.159 179.725 177.584 -0.030 0.000 1.175 369 A CA 1.329 53.399 52.037 0.056 0.000 0.627 369 A CB -0.530 18.535 19.000 0.108 0.000 0.815 369 A HN 0.469 nan 8.150 nan 0.000 0.443 370 L N -0.777 120.382 121.223 -0.107 0.000 2.046 370 L HA -0.224 4.013 4.340 -0.171 0.000 0.208 370 L C 3.116 179.811 176.870 -0.290 0.000 1.077 370 L CA 1.138 55.931 54.840 -0.079 0.000 0.747 370 L CB -0.534 41.559 42.059 0.056 0.000 0.896 370 L HN 0.460 nan 8.230 nan 0.000 0.432 371 A N -0.188 122.159 122.820 -0.788 0.000 1.902 371 A HA -0.201 4.017 4.320 -0.171 0.000 0.217 371 A C 1.956 179.256 177.584 -0.473 0.000 1.181 371 A CA 1.476 52.955 52.037 -0.929 0.000 0.623 371 A CB -0.688 17.541 19.000 -1.285 0.000 0.818 371 A HN 0.302 nan 8.150 nan 0.000 0.443 372 F N 0.383 120.164 119.950 -0.282 0.000 2.186 372 F HA -0.048 4.372 4.527 -0.178 0.000 0.299 372 F C 2.354 177.986 175.800 -0.279 0.000 1.090 372 F CA 1.040 58.891 58.000 -0.247 0.000 1.307 372 F CB -0.771 38.109 39.000 -0.201 0.000 1.019 372 F HN 0.324 nan 8.300 nan 0.000 0.489 373 E N 0.240 120.422 120.200 -0.030 0.000 2.058 373 E HA -0.241 4.006 4.350 -0.171 0.000 0.194 373 E C 2.464 178.925 176.600 -0.231 0.000 0.997 373 E CA 1.194 57.576 56.400 -0.029 0.000 0.801 373 E CB -0.390 29.424 29.700 0.189 0.000 0.746 373 E HN 0.351 nan 8.360 nan 0.000 0.450 374 A N 1.006 123.723 122.820 -0.171 0.000 1.883 374 A HA -0.184 4.034 4.320 -0.171 0.000 0.217 374 A C 2.535 179.978 177.584 -0.236 0.000 1.186 374 A CA 1.564 53.490 52.037 -0.185 0.000 0.624 374 A CB -0.769 18.201 19.000 -0.051 0.000 0.822 374 A HN 0.131 nan 8.150 nan 0.000 0.444 375 V N -0.831 118.960 119.914 -0.204 0.000 2.343 375 V HA -0.319 3.698 4.120 -0.171 0.000 0.247 375 V C 2.657 178.551 176.094 -0.334 0.000 1.051 375 V CA 1.971 64.148 62.300 -0.204 0.000 1.036 375 V CB -1.277 30.470 31.823 -0.127 0.000 0.654 375 V HN 0.714 nan 8.190 nan 0.000 0.451 376 C N -0.519 118.472 119.300 -0.516 0.000 2.413 376 C HA -0.199 4.159 4.460 -0.171 0.000 0.276 376 C C 2.879 177.508 174.990 -0.602 0.000 1.248 376 C CA 1.019 59.533 59.018 -0.840 0.000 1.742 376 C CB -1.104 25.813 27.740 -1.371 0.000 2.017 376 C HN 0.593 nan 8.230 nan 0.000 0.481 377 Q N 0.354 119.725 119.800 -0.716 0.000 2.084 377 Q HA -0.168 4.070 4.340 -0.171 0.000 0.202 377 Q C 2.457 178.260 176.000 -0.329 0.000 0.978 377 Q CA 1.931 57.334 55.803 -0.667 0.000 0.844 377 Q CB -0.297 27.969 28.738 -0.787 0.000 0.898 377 Q HN 0.773 nan 8.270 nan 0.000 0.426 378 A N 0.132 122.791 122.820 -0.269 0.000 1.975 378 A HA 0.268 4.486 4.320 -0.171 0.000 0.215 378 A C 1.202 178.716 177.584 -0.117 0.000 1.170 378 A CA 0.975 52.912 52.037 -0.165 0.000 0.656 378 A CB 0.331 19.246 19.000 -0.141 0.000 0.821 378 A HN 0.241 nan 8.150 nan 0.000 0.449 379 A N -0.325 122.415 122.820 -0.134 0.000 3.216 379 A HA 0.576 4.794 4.320 -0.171 0.000 0.321 379 A C -1.938 175.607 177.584 -0.064 0.000 1.042 379 A CA -0.815 51.175 52.037 -0.077 0.000 0.838 379 A CB 0.423 19.381 19.000 -0.070 0.000 1.136 379 A HN 0.135 nan 8.150 nan 0.000 0.483 380 P HA -0.167 nan 4.420 nan 0.000 0.228 380 P C 0.955 178.467 177.300 0.355 0.000 1.151 380 P CA 1.067 64.306 63.100 0.232 0.000 0.770 380 P CB 0.261 32.134 31.700 0.289 0.000 0.786 381 E N 0.407 120.713 120.200 0.177 0.000 2.481 381 E HA -0.084 4.164 4.350 -0.171 0.000 0.195 381 E C 0.448 177.135 176.600 0.145 0.000 1.047 381 E CA 0.181 56.675 56.400 0.157 0.000 0.867 381 E CB -0.334 29.420 29.700 0.089 0.000 0.858 381 E HN 0.255 nan 8.360 nan 0.000 0.513 382 R N 1.788 122.356 120.500 0.114 0.000 2.248 382 R HA 0.068 4.306 4.340 -0.171 0.000 0.337 382 R C 0.674 177.058 176.300 0.139 0.000 1.106 382 R CA 0.046 56.185 56.100 0.065 0.000 0.959 382 R CB 0.574 30.859 30.300 -0.025 0.000 1.075 382 R HN 0.151 nan 8.270 nan 0.000 0.480 383 E N 2.446 122.743 120.200 0.162 0.000 2.442 383 E HA -0.083 4.165 4.350 -0.171 0.000 0.195 383 E C 1.605 178.265 176.600 0.101 0.000 1.030 383 E CA 1.170 57.700 56.400 0.217 0.000 0.869 383 E CB 0.068 29.847 29.700 0.132 0.000 0.857 383 E HN 0.577 nan 8.360 nan 0.000 0.505 384 E N 1.337 121.550 120.200 0.022 0.000 2.150 384 E HA 0.032 4.280 4.350 -0.171 0.000 0.193 384 E C 2.127 178.645 176.600 -0.136 0.000 0.985 384 E CA 1.452 57.822 56.400 -0.051 0.000 0.814 384 E CB -0.821 28.852 29.700 -0.045 0.000 0.752 384 E HN 0.501 nan 8.360 nan 0.000 0.466 385 A N -0.325 122.416 122.820 -0.131 0.000 1.873 385 A HA 0.004 4.222 4.320 -0.171 0.000 0.215 385 A C 2.214 179.628 177.584 -0.284 0.000 1.186 385 A CA 1.402 53.292 52.037 -0.245 0.000 0.616 385 A CB -0.797 18.033 19.000 -0.283 0.000 0.823 385 A HN 0.696 nan 8.150 nan 0.000 0.442 386 W N -0.314 120.904 121.300 -0.137 0.000 2.355 386 W HA -0.106 4.436 4.660 -0.197 0.000 0.309 386 W C 2.616 179.044 176.519 -0.152 0.000 1.206 386 W CA 1.442 58.711 57.345 -0.126 0.000 1.284 386 W CB -0.139 29.288 29.460 -0.054 0.000 1.145 386 W HN 0.293 nan 8.180 nan 0.000 0.502 387 R N 0.358 120.905 120.500 0.080 0.000 2.080 387 R HA -0.191 4.047 4.340 -0.171 0.000 0.236 387 R C 2.100 178.300 176.300 -0.167 0.000 1.137 387 R CA 2.245 58.323 56.100 -0.036 0.000 0.943 387 R CB -0.688 29.578 30.300 -0.057 0.000 0.846 387 R HN 0.026 nan 8.270 nan 0.000 0.431 388 S N 1.033 116.507 115.700 -0.377 0.000 2.382 388 S HA -0.138 4.230 4.470 -0.171 0.000 0.228 388 S C 1.730 175.959 174.600 -0.619 0.000 1.027 388 S CA 1.071 58.833 58.200 -0.730 0.000 0.991 388 S CB -0.317 61.950 63.200 -1.555 0.000 0.823 388 S HN 0.292 nan 8.310 nan 0.000 0.469 389 L N 2.212 123.182 121.223 -0.421 0.000 2.012 389 L HA -0.006 4.232 4.340 -0.171 0.000 0.210 389 L C 2.248 179.124 176.870 0.010 0.000 1.073 389 L CA 2.139 56.929 54.840 -0.083 0.000 0.748 389 L CB -1.384 40.625 42.059 -0.083 0.000 0.891 389 L HN 0.296 nan 8.230 nan 0.000 0.431 390 G N -0.660 108.149 108.800 0.016 0.000 2.421 390 G HA2 -0.224 3.633 3.960 -0.171 0.000 0.216 390 G HA3 -0.224 3.633 3.960 -0.171 0.000 0.216 390 G C 1.477 176.386 174.900 0.014 0.000 1.171 390 G CA 0.894 46.026 45.100 0.053 0.000 0.775 390 G HN 0.346 nan 8.290 nan 0.000 0.543 391 L N 1.151 122.355 121.223 -0.031 0.000 2.042 391 L HA -0.047 4.191 4.340 -0.171 0.000 0.210 391 L C 3.146 180.007 176.870 -0.014 0.000 1.076 391 L CA 1.957 56.777 54.840 -0.033 0.000 0.749 391 L CB -1.238 40.782 42.059 -0.064 0.000 0.893 391 L HN 0.182 nan 8.230 nan 0.000 0.432 392 T N -1.455 113.101 114.554 0.003 0.000 2.737 392 T HA -0.176 4.072 4.350 -0.171 0.000 0.265 392 T C 1.859 176.592 174.700 0.056 0.000 1.038 392 T CA 0.967 63.098 62.100 0.050 0.000 1.144 392 T CB -0.109 68.850 68.868 0.151 0.000 0.866 392 T HN 0.282 nan 8.240 nan 0.000 0.434 393 Q N 0.861 120.706 119.800 0.075 0.000 2.135 393 Q HA -0.024 4.214 4.340 -0.171 0.000 0.204 393 Q C 2.693 178.724 176.000 0.051 0.000 0.981 393 Q CA 1.560 57.410 55.803 0.080 0.000 0.856 393 Q CB -0.736 28.075 28.738 0.122 0.000 0.902 393 Q HN 0.587 nan 8.270 nan 0.000 0.425 394 A N 1.208 124.052 122.820 0.040 0.000 1.877 394 A HA -0.208 4.009 4.320 -0.171 0.000 0.216 394 A C 1.970 179.601 177.584 0.078 0.000 1.186 394 A CA 1.563 53.623 52.037 0.039 0.000 0.620 394 A CB -0.509 18.507 19.000 0.026 0.000 0.822 394 A HN 0.402 nan 8.150 nan 0.000 0.443 395 E N -0.580 119.664 120.200 0.073 0.000 2.204 395 E HA -0.177 4.071 4.350 -0.171 0.000 0.195 395 E C 1.121 177.806 176.600 0.143 0.000 0.990 395 E CA 0.951 57.423 56.400 0.120 0.000 0.821 395 E CB -0.134 29.508 29.700 -0.096 0.000 0.750 395 E HN 0.544 nan 8.360 nan 0.000 0.477 396 N N 0.733 119.480 118.700 0.078 0.000 2.370 396 N HA -0.076 4.561 4.740 -0.171 0.000 0.198 396 N C -0.515 175.010 175.510 0.025 0.000 1.156 396 N CA 0.314 53.398 53.050 0.058 0.000 0.839 396 N CB 0.215 38.730 38.487 0.046 0.000 0.989 396 N HN -0.067 nan 8.380 nan 0.000 0.468 397 E N -0.263 119.951 120.200 0.024 0.000 2.596 397 E HA -0.202 4.046 4.350 -0.171 0.000 0.272 397 E C -1.099 175.456 176.600 -0.074 0.000 1.039 397 E CA 0.654 57.025 56.400 -0.048 0.000 0.804 397 E CB -1.755 27.876 29.700 -0.115 0.000 1.373 397 E HN 0.456 nan 8.360 nan 0.000 0.404 398 K N 0.119 120.500 120.400 -0.032 0.000 3.029 398 K HA 0.174 4.392 4.320 -0.171 0.000 0.169 398 K C -0.028 176.558 176.600 -0.022 0.000 1.090 398 K CA -0.415 55.852 56.287 -0.033 0.000 0.883 398 K CB 0.721 33.215 32.500 -0.009 0.000 1.080 398 K HN -0.047 nan 8.250 nan 0.000 0.613 399 D N 0.813 121.189 120.400 -0.040 0.000 2.149 399 D HA -0.145 4.392 4.640 -0.171 0.000 0.198 399 D C 1.878 178.146 176.300 -0.054 0.000 0.990 399 D CA 1.501 55.472 54.000 -0.048 0.000 0.839 399 D CB 0.216 40.978 40.800 -0.063 0.000 0.948 399 D HN 0.635 nan 8.370 nan 0.000 0.460 400 G N 0.830 109.599 108.800 -0.051 0.000 2.421 400 G HA2 -0.198 3.660 3.960 -0.171 0.000 0.216 400 G HA3 -0.198 3.660 3.960 -0.171 0.000 0.216 400 G C 1.812 176.690 174.900 -0.038 0.000 1.171 400 G CA 0.270 45.341 45.100 -0.049 0.000 0.775 400 G HN 0.263 nan 8.290 nan 0.000 0.543 401 L N 0.631 121.832 121.223 -0.037 0.000 2.141 401 L HA -0.015 4.223 4.340 -0.171 0.000 0.209 401 L C 3.384 180.348 176.870 0.157 0.000 1.094 401 L CA 0.790 55.636 54.840 0.009 0.000 0.763 401 L CB -0.407 41.635 42.059 -0.027 0.000 0.908 401 L HN 0.321 nan 8.230 nan 0.000 0.437 402 A N 0.621 123.487 122.820 0.078 0.000 1.877 402 A HA -0.178 4.040 4.320 -0.171 0.000 0.216 402 A C 2.206 179.809 177.584 0.031 0.000 1.186 402 A CA 1.479 53.555 52.037 0.064 0.000 0.620 402 A CB -0.574 18.433 19.000 0.011 0.000 0.822 402 A HN 0.319 nan 8.150 nan 0.000 0.443 403 I N -0.310 120.240 120.570 -0.033 0.000 2.179 403 I HA -0.265 3.803 4.170 -0.171 0.000 0.242 403 I C 2.327 178.440 176.117 -0.008 0.000 1.088 403 I CA 1.361 62.609 61.300 -0.087 0.000 1.357 403 I CB -0.350 37.548 38.000 -0.170 0.000 1.051 403 I HN 0.310 nan 8.210 nan 0.000 0.409 404 I N 0.782 121.381 120.570 0.049 0.000 2.163 404 I HA -0.338 3.730 4.170 -0.171 0.000 0.243 404 I C 2.810 179.021 176.117 0.157 0.000 1.085 404 I CA 1.569 62.924 61.300 0.092 0.000 1.347 404 I CB -0.546 37.547 38.000 0.156 0.000 1.044 404 I HN 0.214 nan 8.210 nan 0.000 0.408 405 A N 0.884 123.876 122.820 0.286 0.000 1.877 405 A HA -0.157 4.060 4.320 -0.171 0.000 0.216 405 A C 2.271 179.948 177.584 0.155 0.000 1.186 405 A CA 1.460 53.699 52.037 0.337 0.000 0.620 405 A CB -0.934 18.276 19.000 0.349 0.000 0.822 405 A HN 0.389 nan 8.150 nan 0.000 0.443 406 L N -0.122 121.146 121.223 0.075 0.000 2.191 406 L HA -0.179 4.059 4.340 -0.171 0.000 0.212 406 L C 2.176 179.012 176.870 -0.056 0.000 1.103 406 L CA 0.933 55.778 54.840 0.007 0.000 0.769 406 L CB -0.556 41.493 42.059 -0.016 0.000 0.908 406 L HN 0.352 nan 8.230 nan 0.000 0.438 407 N N -1.054 117.588 118.700 -0.097 0.000 2.244 407 N HA -0.156 4.481 4.740 -0.171 0.000 0.183 407 N C 1.812 177.145 175.510 -0.296 0.000 1.016 407 N CA 0.952 53.903 53.050 -0.165 0.000 0.866 407 N CB -0.225 38.159 38.487 -0.171 0.000 0.980 407 N HN 0.422 nan 8.380 nan 0.000 0.430 408 H N 0.749 119.579 119.070 -0.400 0.000 2.293 408 H HA -0.012 4.433 4.556 -0.184 0.000 0.300 408 H C 1.895 176.981 175.328 -0.404 0.000 1.082 408 H CA 1.550 57.199 56.048 -0.666 0.000 1.308 408 H CB -0.189 28.537 29.762 -1.725 0.000 1.375 408 H HN 0.210 nan 8.280 nan 0.000 0.495 409 A N 1.312 124.066 122.820 -0.110 0.000 1.902 409 A HA -0.202 4.016 4.320 -0.171 0.000 0.217 409 A C 2.500 180.049 177.584 -0.059 0.000 1.181 409 A CA 1.610 53.643 52.037 -0.007 0.000 0.623 409 A CB -0.612 18.412 19.000 0.040 0.000 0.818 409 A HN 0.334 nan 8.150 nan 0.000 0.443 410 R N -1.327 119.116 120.500 -0.097 0.000 2.103 410 R HA -0.231 4.006 4.340 -0.171 0.000 0.242 410 R C 2.113 178.384 176.300 -0.048 0.000 1.142 410 R CA 2.235 58.279 56.100 -0.093 0.000 0.960 410 R CB -0.334 29.930 30.300 -0.060 0.000 0.858 410 R HN 0.482 nan 8.270 nan 0.000 0.439 411 M N 0.611 120.167 119.600 -0.073 0.000 2.099 411 M HA -0.067 4.310 4.480 -0.171 0.000 0.262 411 M C 1.867 178.152 176.300 -0.025 0.000 1.067 411 M CA 1.623 56.890 55.300 -0.056 0.000 1.124 411 M CB -0.180 32.360 32.600 -0.101 0.000 1.353 411 M HN 0.223 nan 8.290 nan 0.000 0.410 412 L N -0.904 120.307 121.223 -0.020 0.000 2.141 412 L HA -0.041 4.197 4.340 -0.171 0.000 0.209 412 L C 0.241 177.120 176.870 0.015 0.000 1.094 412 L CA 0.714 55.564 54.840 0.015 0.000 0.763 412 L CB -0.321 41.770 42.059 0.053 0.000 0.908 412 L HN 0.286 nan 8.230 nan 0.000 0.437 413 D N -1.311 119.090 120.400 0.002 0.000 2.328 413 D HA 0.172 4.710 4.640 -0.171 0.000 0.243 413 D C -2.161 174.138 176.300 -0.001 0.000 1.324 413 D CA -1.641 52.360 54.000 0.003 0.000 0.966 413 D CB 1.325 42.125 40.800 -0.000 0.000 1.324 413 D HN -0.207 nan 8.370 nan 0.000 0.549 414 P HA 0.033 nan 4.420 nan 0.000 0.234 414 P C 0.694 178.119 177.300 0.209 0.000 1.167 414 P CA 0.870 64.032 63.100 0.104 0.000 0.763 414 P CB 0.159 31.909 31.700 0.084 0.000 0.835 415 K N -0.819 119.643 120.400 0.103 0.000 2.387 415 K HA 0.084 4.301 4.320 -0.171 0.000 0.203 415 K C 0.453 177.087 176.600 0.056 0.000 1.030 415 K CA -0.036 56.309 56.287 0.097 0.000 1.099 415 K CB -0.578 31.944 32.500 0.036 0.000 0.863 415 K HN 0.007 nan 8.250 nan 0.000 0.529 416 D N 0.906 121.300 120.400 -0.010 0.000 2.348 416 D HA 0.169 4.707 4.640 -0.171 0.000 0.259 416 D C 0.895 177.176 176.300 -0.031 0.000 1.296 416 D CA -0.302 53.672 54.000 -0.043 0.000 0.931 416 D CB 0.252 41.005 40.800 -0.079 0.000 1.067 416 D HN 0.331 nan 8.370 nan 0.000 0.503 417 I N 3.240 123.845 120.570 0.059 0.000 2.179 417 I HA -0.291 3.777 4.170 -0.171 0.000 0.242 417 I C 2.458 178.730 176.117 0.258 0.000 1.088 417 I CA 1.198 62.584 61.300 0.142 0.000 1.357 417 I CB -0.106 37.899 38.000 0.008 0.000 1.051 417 I HN 0.442 nan 8.210 nan 0.000 0.409 418 A N 0.270 123.182 122.820 0.154 0.000 1.978 418 A HA -0.150 4.068 4.320 -0.171 0.000 0.220 418 A C 2.439 180.069 177.584 0.075 0.000 1.170 418 A CA 1.713 53.834 52.037 0.139 0.000 0.636 418 A CB -0.949 18.093 19.000 0.069 0.000 0.810 418 A HN 0.260 nan 8.150 nan 0.000 0.448 419 V N -0.172 119.730 119.914 -0.019 0.000 2.343 419 V HA -0.264 3.754 4.120 -0.171 0.000 0.247 419 V C 2.449 178.506 176.094 -0.061 0.000 1.051 419 V CA 2.123 64.366 62.300 -0.096 0.000 1.036 419 V CB -1.046 30.649 31.823 -0.213 0.000 0.654 419 V HN 0.661 nan 8.190 nan 0.000 0.451 420 H N 0.295 119.448 119.070 0.139 0.000 2.353 420 H HA -0.067 4.387 4.556 -0.170 0.000 0.300 420 H C 2.396 177.814 175.328 0.150 0.000 1.090 420 H CA 1.708 57.858 56.048 0.171 0.000 1.327 420 H CB -0.601 29.305 29.762 0.238 0.000 1.383 420 H HN 0.466 nan 8.280 nan 0.000 0.508 421 A N 1.273 124.264 122.820 0.285 0.000 1.877 421 A HA -0.106 4.111 4.320 -0.171 0.000 0.216 421 A C 2.722 180.285 177.584 -0.035 0.000 1.186 421 A CA 1.961 53.985 52.037 -0.021 0.000 0.620 421 A CB -0.875 18.089 19.000 -0.060 0.000 0.822 421 A HN 0.440 nan 8.150 nan 0.000 0.443 422 A N -0.531 122.294 122.820 0.009 0.000 1.930 422 A HA 0.012 4.230 4.320 -0.171 0.000 0.217 422 A C 2.171 179.739 177.584 -0.027 0.000 1.175 422 A CA 1.404 53.432 52.037 -0.013 0.000 0.627 422 A CB -0.539 18.454 19.000 -0.011 0.000 0.815 422 A HN 0.470 nan 8.150 nan 0.000 0.443 423 L N -0.856 120.367 121.223 0.001 0.000 2.056 423 L HA -0.181 4.057 4.340 -0.171 0.000 0.207 423 L C 3.119 180.024 176.870 0.059 0.000 1.078 423 L CA 0.963 55.799 54.840 -0.007 0.000 0.749 423 L CB -0.532 41.590 42.059 0.106 0.000 0.901 423 L HN 0.443 nan 8.230 nan 0.000 0.433 424 A N -0.316 122.547 122.820 0.071 0.000 1.883 424 A HA -0.177 4.040 4.320 -0.171 0.000 0.217 424 A C 2.317 179.909 177.584 0.015 0.000 1.186 424 A CA 2.043 54.107 52.037 0.045 0.000 0.624 424 A CB -0.844 18.124 19.000 -0.054 0.000 0.822 424 A HN 0.204 nan 8.150 nan 0.000 0.444 425 V N -0.451 119.447 119.914 -0.028 0.000 2.270 425 V HA -0.190 3.828 4.120 -0.171 0.000 0.245 425 V C 2.803 178.888 176.094 -0.014 0.000 1.043 425 V CA 2.325 64.609 62.300 -0.025 0.000 1.014 425 V CB -0.809 30.996 31.823 -0.030 0.000 0.645 425 V HN 0.556 nan 8.190 nan 0.000 0.447 426 S N -1.312 114.357 115.700 -0.051 0.000 2.368 426 S HA -0.187 4.181 4.470 -0.171 0.000 0.224 426 S C 1.925 176.474 174.600 -0.085 0.000 1.029 426 S CA 1.118 59.264 58.200 -0.091 0.000 0.988 426 S CB -0.424 62.684 63.200 -0.154 0.000 0.838 426 S HN 0.620 nan 8.310 nan 0.000 0.462 427 H N 1.219 120.289 119.070 0.000 0.000 2.456 427 H HA 0.014 4.472 4.556 -0.163 0.000 0.296 427 H C 2.294 177.631 175.328 0.015 0.000 1.079 427 H CA 1.462 57.515 56.048 0.009 0.000 1.322 427 H CB -0.618 29.156 29.762 0.020 0.000 1.388 427 H HN 0.332 nan 8.280 nan 0.000 0.538 428 T N 1.058 115.686 114.554 0.124 0.000 2.812 428 T HA -0.096 4.151 4.350 -0.171 0.000 0.264 428 T C 1.909 176.635 174.700 0.044 0.000 1.042 428 T CA 0.929 63.088 62.100 0.099 0.000 1.140 428 T CB -0.014 68.892 68.868 0.063 0.000 0.870 428 T HN 0.363 nan 8.240 nan 0.000 0.445 429 N N 1.312 120.004 118.700 -0.014 0.000 2.149 429 N HA -0.074 4.563 4.740 -0.171 0.000 0.188 429 N C 1.621 176.972 175.510 -0.265 0.000 1.019 429 N CA 0.856 53.844 53.050 -0.104 0.000 0.857 429 N CB -0.180 38.275 38.487 -0.053 0.000 0.997 429 N HN 0.352 nan 8.380 nan 0.000 0.426 430 E N 0.315 120.434 120.200 -0.136 0.000 2.489 430 E HA -0.019 4.229 4.350 -0.171 0.000 0.193 430 E C -0.378 176.194 176.600 -0.047 0.000 1.057 430 E CA -0.042 56.293 56.400 -0.108 0.000 0.866 430 E CB -0.203 29.507 29.700 0.017 0.000 0.916 430 E HN 0.341 nan 8.360 nan 0.000 0.500 431 H N 0.035 119.163 119.070 0.096 0.000 2.770 431 H HA -0.146 4.311 4.556 -0.164 0.000 0.309 431 H C -0.560 174.822 175.328 0.089 0.000 1.206 431 H CA 0.515 56.619 56.048 0.093 0.000 1.147 431 H CB -2.420 27.386 29.762 0.074 0.000 1.422 431 H HN 0.130 nan 8.280 nan 0.000 0.420 432 N N 0.276 119.090 118.700 0.190 0.000 2.801 432 N HA 0.400 5.038 4.740 -0.171 0.000 0.235 432 N C 1.233 176.789 175.510 0.077 0.000 1.069 432 N CA 0.578 53.691 53.050 0.105 0.000 0.946 432 N CB 1.252 39.778 38.487 0.064 0.000 1.212 432 N HN 0.461 nan 8.380 nan 0.000 0.509 433 A N 2.254 125.150 122.820 0.127 0.000 1.898 433 A HA -0.151 4.067 4.320 -0.171 0.000 0.216 433 A C 1.981 179.628 177.584 0.104 0.000 1.181 433 A CA 1.034 53.178 52.037 0.178 0.000 0.620 433 A CB -0.153 19.067 19.000 0.367 0.000 0.819 433 A HN 0.485 nan 8.150 nan 0.000 0.442 434 N N 0.445 119.183 118.700 0.062 0.000 2.069 434 N HA -0.179 4.458 4.740 -0.171 0.000 0.191 434 N C 2.010 177.486 175.510 -0.057 0.000 1.031 434 N CA 1.644 54.704 53.050 0.018 0.000 0.852 434 N CB -0.430 38.060 38.487 0.005 0.000 1.018 434 N HN 0.468 nan 8.380 nan 0.000 0.423 435 A N 1.170 123.888 122.820 -0.171 0.000 1.933 435 A HA -0.006 4.212 4.320 -0.171 0.000 0.218 435 A C 2.401 179.876 177.584 -0.182 0.000 1.175 435 A CA 1.875 53.705 52.037 -0.345 0.000 0.628 435 A CB -0.644 17.762 19.000 -0.990 0.000 0.814 435 A HN 0.365 nan 8.150 nan 0.000 0.444 436 A N -0.173 122.603 122.820 -0.073 0.000 1.873 436 A HA -0.001 4.217 4.320 -0.171 0.000 0.215 436 A C 2.159 179.743 177.584 -0.001 0.000 1.186 436 A CA 1.444 53.508 52.037 0.045 0.000 0.616 436 A CB -0.631 18.408 19.000 0.066 0.000 0.823 436 A HN 0.462 nan 8.150 nan 0.000 0.442 437 L N -0.614 120.595 121.223 -0.023 0.000 2.046 437 L HA -0.191 4.047 4.340 -0.171 0.000 0.208 437 L C 3.078 179.928 176.870 -0.034 0.000 1.077 437 L CA 1.083 55.895 54.840 -0.047 0.000 0.747 437 L CB -0.612 41.430 42.059 -0.027 0.000 0.896 437 L HN 0.424 nan 8.230 nan 0.000 0.432 438 A N -0.592 122.215 122.820 -0.023 0.000 1.940 438 A HA -0.200 4.018 4.320 -0.171 0.000 0.219 438 A C 2.507 180.089 177.584 -0.003 0.000 1.176 438 A CA 2.224 54.249 52.037 -0.020 0.000 0.631 438 A CB -0.563 18.422 19.000 -0.024 0.000 0.814 438 A HN 0.394 nan 8.150 nan 0.000 0.446 439 S N -0.374 115.351 115.700 0.042 0.000 2.387 439 S HA 0.025 4.393 4.470 -0.171 0.000 0.226 439 S C 1.788 176.450 174.600 0.104 0.000 1.026 439 S CA 1.054 59.322 58.200 0.114 0.000 0.972 439 S CB -0.353 62.960 63.200 0.188 0.000 0.814 439 S HN 0.506 nan 8.310 nan 0.000 0.477 440 L N 1.114 122.360 121.223 0.040 0.000 2.046 440 L HA -0.076 4.162 4.340 -0.171 0.000 0.208 440 L C 2.775 179.700 176.870 0.093 0.000 1.077 440 L CA 1.247 56.108 54.840 0.034 0.000 0.747 440 L CB -0.432 41.572 42.059 -0.092 0.000 0.896 440 L HN 0.248 nan 8.230 nan 0.000 0.432 441 R N 0.301 120.801 120.500 0.001 0.000 2.073 441 R HA -0.199 4.039 4.340 -0.171 0.000 0.234 441 R C 2.338 178.601 176.300 -0.061 0.000 1.134 441 R CA 1.595 57.677 56.100 -0.030 0.000 0.952 441 R CB -0.271 29.998 30.300 -0.053 0.000 0.850 441 R HN 0.346 nan 8.270 nan 0.000 0.433 442 A N 0.382 123.122 122.820 -0.134 0.000 1.883 442 A HA -0.234 3.984 4.320 -0.171 0.000 0.217 442 A C 1.917 179.291 177.584 -0.350 0.000 1.186 442 A CA 1.470 53.276 52.037 -0.385 0.000 0.624 442 A CB -1.212 17.349 19.000 -0.731 0.000 0.822 442 A HN 0.742 nan 8.150 nan 0.000 0.444 443 W N 0.369 121.524 121.300 -0.240 0.000 2.304 443 W HA -0.246 4.311 4.660 -0.171 0.000 0.315 443 W C 1.778 178.285 176.519 -0.021 0.000 1.233 443 W CA 2.293 59.624 57.345 -0.023 0.000 1.261 443 W CB -0.460 29.011 29.460 0.018 0.000 1.150 443 W HN 0.307 nan 8.180 nan 0.000 0.494 444 L N 0.497 121.680 121.223 -0.067 0.000 2.023 444 L HA -0.062 4.176 4.340 -0.171 0.000 0.205 444 L C 2.268 179.006 176.870 -0.221 0.000 1.073 444 L CA 1.994 56.651 54.840 -0.303 0.000 0.745 444 L CB -1.011 41.003 42.059 -0.076 0.000 0.900 444 L HN 0.081 nan 8.230 nan 0.000 0.435 445 L N -1.108 120.030 121.223 -0.141 0.000 2.552 445 L HA -0.007 4.230 4.340 -0.171 0.000 0.227 445 L C 1.987 178.791 176.870 -0.110 0.000 1.146 445 L CA 0.360 55.140 54.840 -0.099 0.000 0.858 445 L CB -0.450 41.559 42.059 -0.083 0.000 0.969 445 L HN 0.169 nan 8.230 nan 0.000 0.451 446 S N -0.961 114.650 115.700 -0.148 0.000 2.562 446 S HA 0.006 4.374 4.470 -0.171 0.000 0.221 446 S C 0.688 175.221 174.600 -0.112 0.000 0.975 446 S CA 0.350 58.495 58.200 -0.093 0.000 0.918 446 S CB -0.098 63.100 63.200 -0.004 0.000 0.772 446 S HN 0.446 nan 8.310 nan 0.000 0.531 447 Q N 1.174 120.874 119.800 -0.166 0.000 2.296 447 Q HA 0.211 4.449 4.340 -0.171 0.000 0.257 447 Q C -1.936 173.966 176.000 -0.164 0.000 0.942 447 Q CA -2.293 53.398 55.803 -0.186 0.000 0.939 447 Q CB 1.072 29.667 28.738 -0.240 0.000 1.198 447 Q HN 0.023 nan 8.270 nan 0.000 0.429 448 P HA -0.268 nan 4.420 nan 0.000 0.216 448 P C 1.030 178.218 177.300 -0.187 0.000 1.150 448 P CA 1.282 64.299 63.100 -0.138 0.000 0.843 448 P CB 0.266 31.895 31.700 -0.118 0.000 0.787 449 Q N -1.935 117.672 119.800 -0.323 0.000 2.364 449 Q HA -0.163 4.074 4.340 -0.171 0.000 0.209 449 Q C 0.532 176.235 176.000 -0.495 0.000 0.977 449 Q CA 1.225 56.740 55.803 -0.479 0.000 0.885 449 Q CB -0.051 28.229 28.738 -0.764 0.000 0.941 449 Q HN 0.300 nan 8.270 nan 0.000 0.464 450 Y N -1.228 119.000 120.300 -0.120 0.000 2.563 450 Y HA 0.117 4.564 4.550 -0.171 0.000 0.250 450 Y C 1.496 177.332 175.900 -0.106 0.000 1.126 450 Y CA -0.009 58.020 58.100 -0.119 0.000 1.231 450 Y CB 0.174 38.535 38.460 -0.166 0.000 1.288 450 Y HN 0.248 nan 8.280 nan 0.000 0.537 451 E N 1.286 121.488 120.200 0.004 0.000 2.150 451 E HA -0.262 3.986 4.350 -0.171 0.000 0.193 451 E C 1.363 177.956 176.600 -0.012 0.000 0.985 451 E CA 1.560 57.949 56.400 -0.019 0.000 0.814 451 E CB -0.202 29.472 29.700 -0.044 0.000 0.752 451 E HN 0.701 nan 8.360 nan 0.000 0.466 452 Q N 0.846 120.643 119.800 -0.006 0.000 2.488 452 Q HA -0.040 4.197 4.340 -0.171 0.000 0.211 452 Q C 2.089 178.090 176.000 0.001 0.000 0.967 452 Q CA 0.661 56.461 55.803 -0.005 0.000 0.926 452 Q CB -0.290 28.444 28.738 -0.006 0.000 0.992 452 Q HN 0.364 nan 8.270 nan 0.000 0.506 453 L N 0.745 121.975 121.223 0.011 0.000 2.362 453 L HA -0.021 4.217 4.340 -0.171 0.000 0.219 453 L C 2.323 179.184 176.870 -0.014 0.000 1.134 453 L CA 0.749 55.588 54.840 -0.000 0.000 0.807 453 L CB -0.557 41.499 42.059 -0.005 0.000 0.927 453 L HN 0.471 nan 8.230 nan 0.000 0.447 454 G N -0.282 108.507 108.800 -0.017 0.000 2.448 454 G HA2 -0.226 3.632 3.960 -0.171 0.000 0.219 454 G HA3 -0.226 3.632 3.960 -0.171 0.000 0.219 454 G C 1.564 176.454 174.900 -0.018 0.000 1.127 454 G CA 0.958 46.044 45.100 -0.023 0.000 0.766 454 G HN 0.521 nan 8.290 nan 0.000 0.552 455 S N -0.644 115.048 115.700 -0.013 0.000 2.556 455 S HA 0.376 4.744 4.470 -0.171 0.000 0.216 455 S C 0.484 175.080 174.600 -0.008 0.000 0.970 455 S CA -0.447 57.746 58.200 -0.011 0.000 0.912 455 S CB 0.545 63.739 63.200 -0.010 0.000 0.790 455 S HN -0.015 nan 8.310 nan 0.000 0.504 456 V N 2.750 122.660 119.914 -0.008 0.000 2.649 456 V HA 0.469 4.487 4.120 -0.171 0.000 0.292 456 V C 0.741 176.832 176.094 -0.005 0.000 1.055 456 V CA 0.048 62.345 62.300 -0.006 0.000 1.023 456 V CB 0.374 32.193 31.823 -0.005 0.000 0.992 456 V HN 0.665 nan 8.190 nan 0.000 0.480 457 N N 5.167 123.865 118.700 -0.003 0.000 2.422 457 N HA 0.611 5.248 4.740 -0.171 0.000 0.264 457 N C -0.565 174.945 175.510 -0.000 0.000 1.063 457 N CA -0.349 52.700 53.050 -0.001 0.000 0.959 457 N CB 0.450 38.937 38.487 -0.000 0.000 1.087 457 N HN 0.607 nan 8.380 nan 0.000 0.483 475 F N 5.383 124.769 119.950 -0.940 0.000 2.453 475 F HA 0.684 5.107 4.527 -0.173 0.000 0.358 475 F C 0.138 175.707 175.800 -0.384 0.000 1.129 475 F CA -1.734 55.825 58.000 -0.736 0.000 1.200 475 F CB 0.329 38.721 39.000 -1.013 0.000 1.431 475 F HN 0.407 nan 8.300 nan 0.000 0.503 476 F N 1.844 121.593 119.950 -0.335 0.000 2.710 476 F HA 0.154 4.579 4.527 -0.170 0.000 0.298 476 F C 2.172 177.832 175.800 -0.233 0.000 1.137 476 F CA 0.741 58.618 58.000 -0.205 0.000 1.444 476 F CB -0.912 37.997 39.000 -0.151 0.000 1.111 476 F HN 0.471 nan 8.300 nan 0.000 0.580 477 A N -0.167 122.477 122.820 -0.294 0.000 2.167 477 A HA 0.525 4.742 4.320 -0.171 0.000 0.214 477 A C 1.301 178.831 177.584 -0.091 0.000 1.151 477 A CA 0.917 52.815 52.037 -0.232 0.000 0.735 477 A CB -0.516 18.261 19.000 -0.372 0.000 0.802 477 A HN 0.179 nan 8.150 nan 0.000 0.467 478 A N -0.752 122.074 122.820 0.011 0.000 3.208 478 A HA 0.508 4.726 4.320 -0.171 0.000 0.252 478 A C -1.986 175.794 177.584 0.328 0.000 1.225 478 A CA -0.208 51.948 52.037 0.199 0.000 0.980 478 A CB 0.294 19.454 19.000 0.267 0.000 1.414 478 A HN 0.094 nan 8.150 nan 0.000 0.721 479 P HA -0.092 nan 4.420 nan 0.000 0.220 479 P C 0.900 178.352 177.300 0.254 0.000 1.152 479 P CA 1.050 64.320 63.100 0.283 0.000 0.812 479 P CB 0.279 32.129 31.700 0.249 0.000 0.792 480 N N 0.426 119.232 118.700 0.177 0.000 2.171 480 N HA -0.103 4.535 4.740 -0.171 0.000 0.184 480 N C 1.709 177.287 175.510 0.114 0.000 1.021 480 N CA 1.109 54.235 53.050 0.127 0.000 0.854 480 N CB -0.468 38.070 38.487 0.085 0.000 0.994 480 N HN 0.208 nan 8.380 nan 0.000 0.426 481 E N 0.185 120.463 120.200 0.130 0.000 2.077 481 E HA -0.173 4.075 4.350 -0.171 0.000 0.193 481 E C 1.757 178.405 176.600 0.080 0.000 0.989 481 E CA 0.878 57.334 56.400 0.093 0.000 0.800 481 E CB -0.373 29.392 29.700 0.108 0.000 0.746 481 E HN 0.447 nan 8.360 nan 0.000 0.452 482 Y N 1.302 121.620 120.300 0.029 0.000 2.114 482 Y HA -0.175 4.271 4.550 -0.172 0.000 0.284 482 Y C 2.197 178.074 175.900 -0.039 0.000 1.143 482 Y CA 1.667 59.730 58.100 -0.061 0.000 1.135 482 Y CB 0.043 38.474 38.460 -0.049 0.000 0.980 482 Y HN -0.155 nan 8.280 nan 0.000 0.499 483 R N 0.265 120.842 120.500 0.129 0.000 2.096 483 R HA -0.246 3.991 4.340 -0.171 0.000 0.240 483 R C 2.364 178.637 176.300 -0.045 0.000 1.139 483 R CA 1.952 58.083 56.100 0.052 0.000 0.952 483 R CB -0.514 29.859 30.300 0.123 0.000 0.854 483 R HN 0.546 nan 8.270 nan 0.000 0.436 484 E N 0.197 120.380 120.200 -0.029 0.000 2.058 484 E HA -0.229 4.019 4.350 -0.171 0.000 0.194 484 E C 2.029 178.565 176.600 -0.106 0.000 0.997 484 E CA 1.651 58.023 56.400 -0.047 0.000 0.801 484 E CB -0.030 29.655 29.700 -0.025 0.000 0.746 484 E HN 0.352 nan 8.360 nan 0.000 0.450 485 C N 0.519 119.719 119.300 -0.167 0.000 2.413 485 C HA -0.109 4.249 4.460 -0.171 0.000 0.276 485 C C 2.848 177.656 174.990 -0.303 0.000 1.236 485 C CA 1.072 59.951 59.018 -0.231 0.000 1.735 485 C CB -1.126 26.440 27.740 -0.290 0.000 2.031 485 C HN 0.499 nan 8.230 nan 0.000 0.474 486 R N 0.338 120.600 120.500 -0.396 0.000 2.091 486 R HA -0.154 4.084 4.340 -0.171 0.000 0.238 486 R C 2.033 178.242 176.300 -0.153 0.000 1.136 486 R CA 2.143 58.018 56.100 -0.375 0.000 0.959 486 R CB -0.477 29.624 30.300 -0.331 0.000 0.856 486 R HN 0.528 nan 8.270 nan 0.000 0.437 487 T N 1.390 115.913 114.554 -0.052 0.000 2.777 487 T HA -0.067 4.180 4.350 -0.171 0.000 0.266 487 T C 1.821 176.510 174.700 -0.018 0.000 1.040 487 T CA 1.201 63.320 62.100 0.032 0.000 1.141 487 T CB -0.126 68.751 68.868 0.014 0.000 0.868 487 T HN 0.162 nan 8.240 nan 0.000 0.444 488 L N 0.462 121.638 121.223 -0.079 0.000 2.042 488 L HA -0.095 4.142 4.340 -0.171 0.000 0.210 488 L C 2.444 179.221 176.870 -0.154 0.000 1.076 488 L CA 1.265 56.044 54.840 -0.100 0.000 0.749 488 L CB -0.602 41.395 42.059 -0.103 0.000 0.893 488 L HN 0.259 nan 8.230 nan 0.000 0.432 489 L N -1.709 119.385 121.223 -0.215 0.000 2.156 489 L HA -0.168 4.069 4.340 -0.171 0.000 0.208 489 L C 2.713 179.410 176.870 -0.289 0.000 1.095 489 L CA 0.615 55.280 54.840 -0.291 0.000 0.770 489 L CB -0.702 41.127 42.059 -0.384 0.000 0.914 489 L HN 0.321 nan 8.230 nan 0.000 0.439 490 H N -0.034 118.942 119.070 -0.158 0.000 2.321 490 H HA -0.073 4.382 4.556 -0.170 0.000 0.300 490 H C 2.303 177.572 175.328 -0.099 0.000 1.087 490 H CA 1.476 57.455 56.048 -0.115 0.000 1.319 490 H CB -0.150 29.567 29.762 -0.073 0.000 1.379 490 H HN 0.329 nan 8.280 nan 0.000 0.501 491 A N 1.233 124.074 122.820 0.034 0.000 1.908 491 A HA -0.169 4.049 4.320 -0.171 0.000 0.218 491 A C 2.715 180.278 177.584 -0.035 0.000 1.181 491 A CA 2.099 54.134 52.037 -0.002 0.000 0.627 491 A CB -0.925 18.067 19.000 -0.015 0.000 0.818 491 A HN 0.455 nan 8.150 nan 0.000 0.445 492 A N -0.615 122.127 122.820 -0.131 0.000 1.933 492 A HA -0.032 4.186 4.320 -0.171 0.000 0.218 492 A C 2.183 179.699 177.584 -0.114 0.000 1.175 492 A CA 1.456 53.349 52.037 -0.240 0.000 0.628 492 A CB -0.528 18.063 19.000 -0.682 0.000 0.814 492 A HN 0.484 nan 8.150 nan 0.000 0.444 493 L N -0.146 121.010 121.223 -0.112 0.000 2.093 493 L HA -0.212 4.025 4.340 -0.171 0.000 0.208 493 L C 2.801 179.674 176.870 0.006 0.000 1.085 493 L CA 1.781 56.578 54.840 -0.071 0.000 0.755 493 L CB -0.518 41.475 42.059 -0.109 0.000 0.904 493 L HN 0.731 nan 8.230 nan 0.000 0.435 494 E N -0.255 119.956 120.200 0.019 0.000 2.106 494 E HA -0.250 3.998 4.350 -0.171 0.000 0.192 494 E C 2.155 178.781 176.600 0.044 0.000 0.984 494 E CA 1.092 57.511 56.400 0.032 0.000 0.806 494 E CB -0.322 29.393 29.700 0.026 0.000 0.750 494 E HN 0.463 nan 8.360 nan 0.000 0.458 495 M N 0.430 120.066 119.600 0.060 0.000 2.086 495 M HA -0.077 4.301 4.480 -0.171 0.000 0.261 495 M C 0.671 177.034 176.300 0.105 0.000 1.067 495 M CA 1.001 56.357 55.300 0.094 0.000 1.116 495 M CB -0.090 32.609 32.600 0.166 0.000 1.348 495 M HN -0.007 nan 8.290 nan 0.000 0.407 496 N N -0.610 118.166 118.700 0.127 0.000 2.648 496 N HA 0.236 4.874 4.740 -0.171 0.000 0.261 496 N C -2.373 173.190 175.510 0.089 0.000 1.138 496 N CA -1.578 51.549 53.050 0.129 0.000 0.804 496 N CB 1.214 39.841 38.487 0.233 0.000 1.237 496 N HN -0.203 nan 8.380 nan 0.000 0.532 497 P HA 0.116 nan 4.420 nan 0.000 0.224 497 P C 0.025 177.418 177.300 0.155 0.000 1.157 497 P CA 0.817 63.970 63.100 0.088 0.000 0.799 497 P CB 0.426 32.174 31.700 0.080 0.000 0.809 498 N N -0.256 118.527 118.700 0.138 0.000 2.401 498 N HA 0.029 4.667 4.740 -0.171 0.000 0.264 498 N C -0.409 175.194 175.510 0.155 0.000 1.238 498 N CA -0.023 53.119 53.050 0.154 0.000 0.889 498 N CB 0.182 38.722 38.487 0.087 0.000 1.196 498 N HN 0.067 nan 8.380 nan 0.000 0.511 499 D N 0.887 121.388 120.400 0.168 0.000 2.338 499 D HA 0.195 4.733 4.640 -0.171 0.000 0.255 499 D C 1.082 177.500 176.300 0.195 0.000 1.237 499 D CA -0.222 53.876 54.000 0.163 0.000 0.883 499 D CB 1.366 42.274 40.800 0.179 0.000 1.087 499 D HN 0.210 nan 8.370 nan 0.000 0.485 500 A N 4.636 127.549 122.820 0.154 0.000 1.933 500 A HA -0.194 4.024 4.320 -0.171 0.000 0.218 500 A C 1.879 179.532 177.584 0.116 0.000 1.175 500 A CA 1.131 53.243 52.037 0.124 0.000 0.628 500 A CB -0.191 18.846 19.000 0.062 0.000 0.814 500 A HN 0.582 nan 8.150 nan 0.000 0.444 501 Q N -0.394 119.494 119.800 0.145 0.000 2.245 501 Q HA 0.070 4.308 4.340 -0.171 0.000 0.201 501 Q C 2.114 178.160 176.000 0.075 0.000 0.955 501 Q CA 0.681 56.565 55.803 0.134 0.000 0.870 501 Q CB -0.387 28.550 28.738 0.331 0.000 0.945 501 Q HN 0.723 nan 8.270 nan 0.000 0.461 502 L N -0.013 121.304 121.223 0.155 0.000 2.017 502 L HA -0.211 4.026 4.340 -0.171 0.000 0.208 502 L C 2.477 179.241 176.870 -0.177 0.000 1.073 502 L CA 1.208 56.046 54.840 -0.003 0.000 0.745 502 L CB -0.620 41.387 42.059 -0.088 0.000 0.894 502 L HN 0.320 nan 8.230 nan 0.000 0.432 503 H N -0.335 118.692 119.070 -0.071 0.000 2.353 503 H HA -0.102 4.351 4.556 -0.171 0.000 0.300 503 H C 2.262 177.506 175.328 -0.141 0.000 1.090 503 H CA 1.540 57.530 56.048 -0.096 0.000 1.327 503 H CB -0.006 29.722 29.762 -0.057 0.000 1.383 503 H HN 0.359 nan 8.280 nan 0.000 0.508 504 A N 0.469 123.273 122.820 -0.027 0.000 1.902 504 A HA -0.150 4.068 4.320 -0.171 0.000 0.217 504 A C 2.716 180.163 177.584 -0.229 0.000 1.181 504 A CA 1.825 53.792 52.037 -0.115 0.000 0.623 504 A CB -0.532 18.397 19.000 -0.119 0.000 0.818 504 A HN 0.329 nan 8.150 nan 0.000 0.443 505 S N -0.251 115.232 115.700 -0.361 0.000 2.402 505 S HA -0.029 4.339 4.470 -0.171 0.000 0.229 505 S C 1.759 176.105 174.600 -0.425 0.000 1.021 505 S CA 1.164 59.060 58.200 -0.507 0.000 0.974 505 S CB -0.388 62.333 63.200 -0.800 0.000 0.800 505 S HN 0.495 nan 8.310 nan 0.000 0.484 506 L N 1.080 122.059 121.223 -0.407 0.000 2.131 506 L HA -0.071 4.167 4.340 -0.171 0.000 0.210 506 L C 2.668 179.255 176.870 -0.471 0.000 1.092 506 L CA 1.085 55.590 54.840 -0.558 0.000 0.759 506 L CB -0.899 40.867 42.059 -0.490 0.000 0.903 506 L HN 0.421 nan 8.230 nan 0.000 0.435 507 G N -0.580 108.095 108.800 -0.209 0.000 2.418 507 G HA2 -0.186 3.671 3.960 -0.171 0.000 0.217 507 G HA3 -0.186 3.671 3.960 -0.171 0.000 0.217 507 G C 1.561 176.412 174.900 -0.082 0.000 1.158 507 G CA 0.886 45.951 45.100 -0.060 0.000 0.771 507 G HN 0.186 nan 8.290 nan 0.000 0.545 508 V N 0.950 120.768 119.914 -0.160 0.000 2.237 508 V HA -0.165 3.852 4.120 -0.171 0.000 0.245 508 V C 2.669 178.669 176.094 -0.157 0.000 1.046 508 V CA 1.686 63.902 62.300 -0.140 0.000 1.007 508 V CB -0.757 30.955 31.823 -0.185 0.000 0.638 508 V HN 0.339 nan 8.190 nan 0.000 0.445 509 L N -0.428 120.624 121.223 -0.286 0.000 2.010 509 L HA -0.254 3.983 4.340 -0.171 0.000 0.219 509 L C 2.347 179.125 176.870 -0.153 0.000 1.077 509 L CA 2.331 56.970 54.840 -0.336 0.000 0.773 509 L CB -0.910 40.782 42.059 -0.612 0.000 0.892 509 L HN 0.392 nan 8.230 nan 0.000 0.436 510 Y N -0.340 119.898 120.300 -0.103 0.000 2.439 510 Y HA -0.088 4.359 4.550 -0.170 0.000 0.292 510 Y C 2.584 178.393 175.900 -0.151 0.000 1.130 510 Y CA 0.703 58.754 58.100 -0.083 0.000 1.254 510 Y CB -1.043 37.375 38.460 -0.071 0.000 1.000 510 Y HN 0.396 nan 8.280 nan 0.000 0.554 511 N N -0.074 118.644 118.700 0.030 0.000 2.188 511 N HA -0.148 4.490 4.740 -0.171 0.000 0.184 511 N C 1.889 177.381 175.510 -0.030 0.000 1.018 511 N CA 0.869 53.908 53.050 -0.017 0.000 0.858 511 N CB -0.303 38.245 38.487 0.102 0.000 0.989 511 N HN 0.280 nan 8.380 nan 0.000 0.426 512 L N 1.434 122.654 121.223 -0.006 0.000 2.131 512 L HA -0.094 4.144 4.340 -0.171 0.000 0.210 512 L C 1.967 178.847 176.870 0.016 0.000 1.092 512 L CA 1.485 56.332 54.840 0.012 0.000 0.759 512 L CB -0.423 41.591 42.059 -0.075 0.000 0.903 512 L HN 0.111 nan 8.230 nan 0.000 0.435 513 S N -2.304 113.356 115.700 -0.066 0.000 2.557 513 S HA 0.157 4.525 4.470 -0.171 0.000 0.223 513 S C 0.659 175.182 174.600 -0.128 0.000 0.969 513 S CA 0.136 58.314 58.200 -0.036 0.000 0.927 513 S CB -0.442 62.621 63.200 -0.228 0.000 0.806 513 S HN 0.544 nan 8.310 nan 0.000 0.489 514 N N 1.618 120.136 118.700 -0.303 0.000 2.776 514 N HA -0.154 4.484 4.740 -0.171 0.000 0.250 514 N C -0.706 174.444 175.510 -0.599 0.000 1.112 514 N CA 0.844 53.512 53.050 -0.635 0.000 0.733 514 N CB -1.995 36.352 38.487 -0.233 0.000 1.097 514 N HN 0.562 nan 8.380 nan 0.000 0.558 515 N N 0.329 118.758 118.700 -0.452 0.000 3.322 515 N HA 0.185 4.822 4.740 -0.171 0.000 0.290 515 N C 0.386 175.753 175.510 -0.238 0.000 1.297 515 N CA -0.180 52.699 53.050 -0.286 0.000 1.167 515 N CB -0.164 38.161 38.487 -0.270 0.000 1.434 515 N HN 0.227 nan 8.380 nan 0.000 0.526 516 Y N -0.211 120.079 120.300 -0.016 0.000 2.293 516 Y HA -0.156 4.290 4.550 -0.173 0.000 0.291 516 Y C 1.939 177.827 175.900 -0.019 0.000 1.137 516 Y CA 1.152 59.251 58.100 -0.002 0.000 1.202 516 Y CB -0.068 38.392 38.460 -0.001 0.000 0.990 516 Y HN 0.422 nan 8.280 nan 0.000 0.537 517 D N -1.139 119.316 120.400 0.092 0.000 2.097 517 D HA -0.146 4.392 4.640 -0.171 0.000 0.195 517 D C 1.951 178.246 176.300 -0.008 0.000 0.989 517 D CA 1.747 55.765 54.000 0.029 0.000 0.827 517 D CB -0.928 39.871 40.800 -0.000 0.000 0.966 517 D HN 0.159 nan 8.370 nan 0.000 0.456 518 S N 0.523 116.167 115.700 -0.092 0.000 2.383 518 S HA -0.012 4.356 4.470 -0.171 0.000 0.227 518 S C 2.197 176.840 174.600 0.072 0.000 1.026 518 S CA 1.097 59.216 58.200 -0.134 0.000 0.981 518 S CB -0.503 62.344 63.200 -0.589 0.000 0.818 518 S HN 0.556 nan 8.310 nan 0.000 0.472 519 A N 1.930 124.819 122.820 0.115 0.000 1.865 519 A HA 0.018 4.236 4.320 -0.171 0.000 0.217 519 A C 2.406 180.061 177.584 0.119 0.000 1.191 519 A CA 1.889 54.050 52.037 0.207 0.000 0.623 519 A CB -1.307 17.803 19.000 0.183 0.000 0.826 519 A HN 0.525 nan 8.150 nan 0.000 0.444 520 A N -0.233 122.640 122.820 0.088 0.000 1.883 520 A HA 0.113 4.331 4.320 -0.171 0.000 0.217 520 A C 2.537 180.125 177.584 0.006 0.000 1.186 520 A CA 2.386 54.444 52.037 0.035 0.000 0.624 520 A CB -1.148 17.869 19.000 0.028 0.000 0.822 520 A HN 1.189 nan 8.150 nan 0.000 0.444 521 A N -0.018 122.814 122.820 0.020 0.000 1.940 521 A HA -0.213 4.005 4.320 -0.171 0.000 0.219 521 A C 1.994 179.580 177.584 0.004 0.000 1.176 521 A CA 1.735 53.775 52.037 0.005 0.000 0.631 521 A CB -0.619 18.392 19.000 0.019 0.000 0.814 521 A HN 0.625 nan 8.150 nan 0.000 0.446 522 N N -0.323 118.419 118.700 0.069 0.000 2.250 522 N HA -0.004 4.634 4.740 -0.171 0.000 0.181 522 N C 1.723 177.232 175.510 -0.001 0.000 1.017 522 N CA 1.086 54.198 53.050 0.103 0.000 0.866 522 N CB -0.214 38.392 38.487 0.199 0.000 0.985 522 N HN 0.463 nan 8.380 nan 0.000 0.429 523 L N 0.921 122.130 121.223 -0.023 0.000 2.093 523 L HA -0.067 4.171 4.340 -0.171 0.000 0.208 523 L C 2.665 179.433 176.870 -0.171 0.000 1.085 523 L CA 0.719 55.508 54.840 -0.086 0.000 0.755 523 L CB -0.219 41.801 42.059 -0.065 0.000 0.904 523 L HN 0.100 nan 8.230 nan 0.000 0.435 524 R N 0.101 120.508 120.500 -0.156 0.000 2.083 524 R HA -0.240 3.997 4.340 -0.171 0.000 0.237 524 R C 2.441 178.605 176.300 -0.227 0.000 1.137 524 R CA 1.642 57.621 56.100 -0.202 0.000 0.951 524 R CB -0.092 30.131 30.300 -0.128 0.000 0.851 524 R HN 0.057 nan 8.270 nan 0.000 0.434 525 R N 0.379 120.746 120.500 -0.223 0.000 2.081 525 R HA -0.042 4.196 4.340 -0.171 0.000 0.235 525 R C 1.981 178.126 176.300 -0.259 0.000 1.131 525 R CA 1.819 57.745 56.100 -0.290 0.000 0.960 525 R CB -0.702 29.283 30.300 -0.525 0.000 0.856 525 R HN 0.349 nan 8.270 nan 0.000 0.436 526 A N 0.107 122.799 122.820 -0.214 0.000 1.892 526 A HA -0.190 4.028 4.320 -0.171 0.000 0.218 526 A C 2.284 179.745 177.584 -0.205 0.000 1.188 526 A CA 2.270 54.219 52.037 -0.145 0.000 0.631 526 A CB -1.203 17.736 19.000 -0.100 0.000 0.822 526 A HN 0.354 nan 8.150 nan 0.000 0.447 527 V N -2.029 117.680 119.914 -0.341 0.000 2.667 527 V HA -0.167 3.851 4.120 -0.171 0.000 0.252 527 V C 1.821 177.730 176.094 -0.309 0.000 1.065 527 V CA 2.327 64.320 62.300 -0.512 0.000 1.083 527 V CB -0.856 30.257 31.823 -1.184 0.000 0.692 527 V HN 0.612 nan 8.190 nan 0.000 0.468 528 E N 0.421 120.483 120.200 -0.230 0.000 2.110 528 E HA -0.148 4.099 4.350 -0.171 0.000 0.193 528 E C 2.068 178.625 176.600 -0.071 0.000 0.988 528 E CA 1.547 57.875 56.400 -0.119 0.000 0.804 528 E CB -0.207 29.427 29.700 -0.110 0.000 0.745 528 E HN 0.518 nan 8.360 nan 0.000 0.458 529 L N 0.048 121.222 121.223 -0.083 0.000 2.109 529 L HA -0.049 4.189 4.340 -0.171 0.000 0.207 529 L C 0.995 177.856 176.870 -0.014 0.000 1.086 529 L CA 1.482 56.300 54.840 -0.037 0.000 0.760 529 L CB -0.049 41.994 42.059 -0.027 0.000 0.910 529 L HN -0.079 nan 8.230 nan 0.000 0.437 530 R N -0.237 120.242 120.500 -0.035 0.000 2.629 530 R HA 0.218 4.456 4.340 -0.171 0.000 0.277 530 R C -1.887 174.426 176.300 0.021 0.000 1.637 530 R CA -1.013 55.089 56.100 0.003 0.000 1.663 530 R CB 0.860 31.164 30.300 0.007 0.000 1.228 530 R HN 0.006 nan 8.270 nan 0.000 0.632 531 P HA -0.029 nan 4.420 nan 0.000 0.237 531 P C -0.091 177.482 177.300 0.454 0.000 1.178 531 P CA 0.804 64.066 63.100 0.268 0.000 0.766 531 P CB 0.424 32.278 31.700 0.257 0.000 0.876 532 D N -0.825 119.731 120.400 0.260 0.000 2.402 532 D HA 0.031 4.569 4.640 -0.171 0.000 0.216 532 D C 0.054 176.487 176.300 0.221 0.000 1.128 532 D CA 0.229 54.364 54.000 0.225 0.000 0.833 532 D CB -0.126 40.753 40.800 0.131 0.000 0.971 532 D HN 0.088 nan 8.370 nan 0.000 0.503 533 D N 0.603 121.150 120.400 0.244 0.000 2.347 533 D HA 0.255 4.793 4.640 -0.171 0.000 0.235 533 D C 0.991 177.476 176.300 0.308 0.000 1.149 533 D CA -0.329 53.786 54.000 0.192 0.000 0.850 533 D CB 1.466 42.325 40.800 0.098 0.000 1.061 533 D HN -0.024 nan 8.370 nan 0.000 0.487 534 A N 4.227 127.217 122.820 0.284 0.000 1.968 534 A HA -0.144 4.074 4.320 -0.171 0.000 0.217 534 A C 1.910 179.782 177.584 0.481 0.000 1.169 534 A CA 0.961 53.234 52.037 0.393 0.000 0.638 534 A CB -0.171 19.028 19.000 0.331 0.000 0.812 534 A HN 0.675 nan 8.150 nan 0.000 0.446 535 Q N -0.919 119.082 119.800 0.336 0.000 2.119 535 Q HA -0.117 4.121 4.340 -0.171 0.000 0.201 535 Q C 1.791 177.919 176.000 0.212 0.000 0.972 535 Q CA 0.971 56.966 55.803 0.321 0.000 0.847 535 Q CB -0.237 28.598 28.738 0.162 0.000 0.903 535 Q HN 0.488 nan 8.270 nan 0.000 0.433 536 L N -1.013 120.288 121.223 0.130 0.000 2.056 536 L HA -0.128 4.110 4.340 -0.171 0.000 0.207 536 L C 1.852 178.703 176.870 -0.032 0.000 1.078 536 L CA 1.619 56.453 54.840 -0.010 0.000 0.749 536 L CB -1.081 40.905 42.059 -0.122 0.000 0.901 536 L HN 0.298 nan 8.230 nan 0.000 0.433 537 W N -0.029 121.305 121.300 0.056 0.000 2.358 537 W HA -0.244 4.312 4.660 -0.173 0.000 0.303 537 W C 2.675 179.202 176.519 0.014 0.000 1.208 537 W CA 1.437 58.796 57.345 0.024 0.000 1.274 537 W CB -0.567 28.916 29.460 0.038 0.000 1.138 537 W HN 0.266 nan 8.180 nan 0.000 0.515 538 N N 0.670 119.551 118.700 0.301 0.000 2.069 538 N HA -0.201 4.437 4.740 -0.171 0.000 0.191 538 N C 1.511 177.119 175.510 0.164 0.000 1.031 538 N CA 1.953 55.127 53.050 0.206 0.000 0.852 538 N CB -0.236 38.282 38.487 0.052 0.000 1.018 538 N HN 0.018 nan 8.380 nan 0.000 0.423 539 K N -0.428 120.043 120.400 0.119 0.000 2.032 539 K HA -0.144 4.073 4.320 -0.171 0.000 0.209 539 K C 1.849 178.463 176.600 0.025 0.000 1.048 539 K CA 1.228 57.555 56.287 0.067 0.000 0.927 539 K CB -0.359 32.161 32.500 0.033 0.000 0.712 539 K HN 0.174 nan 8.250 nan 0.000 0.441 540 L N 0.887 122.100 121.223 -0.017 0.000 2.017 540 L HA -0.076 4.162 4.340 -0.171 0.000 0.208 540 L C 2.090 178.901 176.870 -0.099 0.000 1.073 540 L CA 2.134 56.937 54.840 -0.062 0.000 0.745 540 L CB -1.136 40.849 42.059 -0.123 0.000 0.894 540 L HN 0.205 nan 8.230 nan 0.000 0.432 541 G N -0.934 107.764 108.800 -0.170 0.000 2.446 541 G HA2 -0.287 3.570 3.960 -0.171 0.000 0.217 541 G HA3 -0.287 3.570 3.960 -0.171 0.000 0.217 541 G C 1.604 176.266 174.900 -0.397 0.000 1.168 541 G CA 1.021 45.766 45.100 -0.592 0.000 0.771 541 G HN 0.669 nan 8.290 nan 0.000 0.551 542 A N 0.031 122.849 122.820 -0.004 0.000 1.933 542 A HA -0.004 4.214 4.320 -0.171 0.000 0.218 542 A C 2.531 180.138 177.584 0.039 0.000 1.175 542 A CA 2.455 54.575 52.037 0.138 0.000 0.628 542 A CB -0.896 18.206 19.000 0.170 0.000 0.814 542 A HN 0.313 nan 8.150 nan 0.000 0.444 543 T N 0.488 115.062 114.554 0.032 0.000 2.708 543 T HA -0.085 4.163 4.350 -0.171 0.000 0.266 543 T C 1.828 176.496 174.700 -0.053 0.000 1.037 543 T CA 1.492 63.637 62.100 0.076 0.000 1.146 543 T CB -0.394 68.538 68.868 0.107 0.000 0.865 543 T HN 0.372 nan 8.240 nan 0.000 0.435 544 L N 0.759 121.925 121.223 -0.095 0.000 2.017 544 L HA -0.118 4.119 4.340 -0.171 0.000 0.208 544 L C 3.063 179.825 176.870 -0.181 0.000 1.073 544 L CA 1.330 56.089 54.840 -0.136 0.000 0.745 544 L CB -0.736 41.233 42.059 -0.150 0.000 0.894 544 L HN 0.241 nan 8.230 nan 0.000 0.432 545 A N 0.400 123.119 122.820 -0.168 0.000 1.865 545 A HA -0.233 3.985 4.320 -0.171 0.000 0.217 545 A C 2.048 179.513 177.584 -0.197 0.000 1.191 545 A CA 2.154 54.114 52.037 -0.128 0.000 0.623 545 A CB -0.667 18.327 19.000 -0.010 0.000 0.826 545 A HN 0.450 nan 8.150 nan 0.000 0.444 546 N N 0.121 118.658 118.700 -0.271 0.000 2.309 546 N HA -0.070 4.567 4.740 -0.171 0.000 0.182 546 N C 1.494 176.441 175.510 -0.938 0.000 1.018 546 N CA 1.205 53.975 53.050 -0.467 0.000 0.876 546 N CB -0.594 37.683 38.487 -0.349 0.000 0.972 546 N HN 0.470 nan 8.380 nan 0.000 0.434 547 G N 0.110 108.336 108.800 -0.956 0.000 3.279 547 G HA2 -0.020 3.837 3.960 -0.171 0.000 0.230 547 G HA3 -0.020 3.837 3.960 -0.171 0.000 0.230 547 G C -0.034 174.712 174.900 -0.257 0.000 1.230 547 G CA -0.362 44.361 45.100 -0.628 0.000 0.891 547 G HN 0.334 nan 8.290 nan 0.000 0.518 548 N N -0.870 117.689 118.700 -0.235 0.000 2.735 548 N HA -0.177 4.461 4.740 -0.171 0.000 0.248 548 N C 0.259 175.711 175.510 -0.095 0.000 1.083 548 N CA 0.457 53.430 53.050 -0.128 0.000 0.703 548 N CB -0.557 37.878 38.487 -0.086 0.000 1.005 548 N HN 0.437 nan 8.380 nan 0.000 0.550 549 R N 0.000 120.435 120.500 -0.109 0.000 3.057 549 R HA 0.170 4.408 4.340 -0.171 0.000 0.291 549 R C -1.713 174.530 176.300 -0.096 0.000 1.394 549 R CA -1.458 54.591 56.100 -0.085 0.000 1.630 549 R CB 0.692 30.946 30.300 -0.077 0.000 1.268 549 R HN 0.174 nan 8.270 nan 0.000 0.621 550 P HA -0.176 nan 4.420 nan 0.000 0.221 550 P C 0.619 177.862 177.300 -0.094 0.000 1.150 550 P CA 1.187 64.235 63.100 -0.087 0.000 0.800 550 P CB 0.482 32.143 31.700 -0.065 0.000 0.787 551 Q N 0.145 119.902 119.800 -0.072 0.000 2.049 551 Q HA -0.111 4.126 4.340 -0.171 0.000 0.198 551 Q C 2.343 178.298 176.000 -0.075 0.000 0.971 551 Q CA 1.041 56.807 55.803 -0.061 0.000 0.833 551 Q CB -0.363 28.354 28.738 -0.035 0.000 0.896 551 Q HN 0.367 nan 8.270 nan 0.000 0.434 552 E N 0.781 120.936 120.200 -0.074 0.000 2.085 552 E HA -0.211 4.036 4.350 -0.171 0.000 0.194 552 E C 2.029 178.548 176.600 -0.134 0.000 0.994 552 E CA 0.972 57.327 56.400 -0.075 0.000 0.801 552 E CB -0.108 29.556 29.700 -0.060 0.000 0.743 552 E HN 0.331 nan 8.360 nan 0.000 0.453 553 A N 1.197 123.897 122.820 -0.200 0.000 1.883 553 A HA -0.193 4.025 4.320 -0.171 0.000 0.217 553 A C 2.210 179.494 177.584 -0.499 0.000 1.186 553 A CA 1.213 53.007 52.037 -0.405 0.000 0.624 553 A CB -0.711 18.076 19.000 -0.355 0.000 0.822 553 A HN 0.163 nan 8.150 nan 0.000 0.444 554 L N -0.539 120.543 121.223 -0.235 0.000 2.083 554 L HA -0.189 4.049 4.340 -0.171 0.000 0.209 554 L C 2.037 178.845 176.870 -0.102 0.000 1.083 554 L CA 1.327 56.088 54.840 -0.131 0.000 0.752 554 L CB -0.583 41.361 42.059 -0.193 0.000 0.899 554 L HN 0.322 nan 8.230 nan 0.000 0.433 555 D N 0.140 120.477 120.400 -0.105 0.000 2.117 555 D HA -0.161 4.377 4.640 -0.171 0.000 0.197 555 D C 2.235 178.465 176.300 -0.118 0.000 0.987 555 D CA 1.478 55.425 54.000 -0.088 0.000 0.829 555 D CB -0.084 40.683 40.800 -0.054 0.000 0.961 555 D HN 0.323 nan 8.370 nan 0.000 0.460 556 A N 0.448 123.218 122.820 -0.083 0.000 1.877 556 A HA -0.213 4.005 4.320 -0.171 0.000 0.216 556 A C 2.036 179.611 177.584 -0.014 0.000 1.186 556 A CA 1.139 53.206 52.037 0.050 0.000 0.620 556 A CB -1.110 17.920 19.000 0.051 0.000 0.822 556 A HN 0.178 nan 8.150 nan 0.000 0.443 557 Y N 0.141 120.415 120.300 -0.043 0.000 2.207 557 Y HA -0.225 4.223 4.550 -0.169 0.000 0.287 557 Y C 2.391 178.210 175.900 -0.134 0.000 1.156 557 Y CA 1.217 59.254 58.100 -0.105 0.000 1.182 557 Y CB -1.120 37.245 38.460 -0.158 0.000 0.979 557 Y HN 0.492 nan 8.280 nan 0.000 0.521 558 N N 0.183 118.888 118.700 0.008 0.000 2.084 558 N HA -0.201 4.437 4.740 -0.171 0.000 0.190 558 N C 2.005 177.426 175.510 -0.148 0.000 1.030 558 N CA 1.250 54.265 53.050 -0.059 0.000 0.849 558 N CB -0.129 38.318 38.487 -0.067 0.000 1.012 558 N HN 0.038 nan 8.380 nan 0.000 0.423 559 R N 0.567 120.880 120.500 -0.312 0.000 2.096 559 R HA -0.015 4.223 4.340 -0.171 0.000 0.240 559 R C 1.953 178.032 176.300 -0.368 0.000 1.139 559 R CA 1.857 57.627 56.100 -0.549 0.000 0.952 559 R CB -1.092 28.412 30.300 -1.327 0.000 0.854 559 R HN 0.316 nan 8.270 nan 0.000 0.436 560 A N 0.080 122.787 122.820 -0.187 0.000 1.902 560 A HA -0.130 4.087 4.320 -0.171 0.000 0.217 560 A C 2.090 179.730 177.584 0.092 0.000 1.181 560 A CA 1.537 53.611 52.037 0.063 0.000 0.623 560 A CB -0.693 18.412 19.000 0.174 0.000 0.818 560 A HN 0.348 nan 8.150 nan 0.000 0.443 561 L N -0.150 121.091 121.223 0.029 0.000 2.141 561 L HA -0.106 4.132 4.340 -0.171 0.000 0.209 561 L C 1.624 178.512 176.870 0.029 0.000 1.094 561 L CA 1.993 56.861 54.840 0.048 0.000 0.763 561 L CB -0.610 41.455 42.059 0.009 0.000 0.908 561 L HN 0.308 nan 8.230 nan 0.000 0.437 562 D N -0.497 119.889 120.400 -0.024 0.000 2.123 562 D HA -0.187 4.350 4.640 -0.171 0.000 0.196 562 D C 2.301 178.596 176.300 -0.008 0.000 0.992 562 D CA 1.576 55.556 54.000 -0.034 0.000 0.833 562 D CB -0.021 40.728 40.800 -0.086 0.000 0.954 562 D HN 0.369 nan 8.370 nan 0.000 0.455 563 I N -0.122 120.450 120.570 0.003 0.000 2.233 563 I HA -0.171 3.896 4.170 -0.171 0.000 0.243 563 I C 0.881 177.038 176.117 0.067 0.000 1.093 563 I CA 0.695 62.019 61.300 0.040 0.000 1.380 563 I CB 0.047 38.093 38.000 0.076 0.000 1.067 563 I HN -0.100 nan 8.210 nan 0.000 0.413 564 N N 0.725 119.490 118.700 0.108 0.000 2.746 564 N HA 0.187 4.825 4.740 -0.171 0.000 0.250 564 N C -2.165 173.424 175.510 0.133 0.000 1.146 564 N CA -2.196 50.921 53.050 0.111 0.000 0.828 564 N CB 1.054 39.608 38.487 0.112 0.000 1.158 564 N HN -0.119 nan 8.380 nan 0.000 0.519 565 P HA 0.120 nan 4.420 nan 0.000 0.237 565 P C 0.810 178.162 177.300 0.086 0.000 1.178 565 P CA 0.538 63.682 63.100 0.074 0.000 0.766 565 P CB 0.135 31.862 31.700 0.045 0.000 0.876 566 G N -1.624 107.233 108.800 0.095 0.000 3.605 566 G HA2 -0.059 3.798 3.960 -0.171 0.000 0.277 566 G HA3 -0.059 3.798 3.960 -0.171 0.000 0.277 566 G C -0.426 174.558 174.900 0.140 0.000 1.093 566 G CA -0.052 45.105 45.100 0.094 0.000 0.821 566 G HN 0.101 nan 8.290 nan 0.000 0.532 567 Y N 2.503 122.819 120.300 0.026 0.000 2.594 567 Y HA 0.272 4.717 4.550 -0.175 0.000 0.344 567 Y C 1.385 177.296 175.900 0.019 0.000 1.185 567 Y CA -1.143 56.974 58.100 0.029 0.000 1.565 567 Y CB 0.352 38.835 38.460 0.039 0.000 1.415 567 Y HN -0.056 nan 8.280 nan 0.000 0.488 568 V N 5.095 125.166 119.914 0.261 0.000 2.343 568 V HA -0.329 3.689 4.120 -0.171 0.000 0.247 568 V C 2.490 178.649 176.094 0.108 0.000 1.051 568 V CA 2.342 64.720 62.300 0.131 0.000 1.036 568 V CB -0.510 31.361 31.823 0.082 0.000 0.654 568 V HN 0.649 nan 8.190 nan 0.000 0.451 569 R N 0.057 120.661 120.500 0.173 0.000 2.091 569 R HA -0.165 4.073 4.340 -0.171 0.000 0.238 569 R C 2.137 178.360 176.300 -0.128 0.000 1.136 569 R CA 1.929 58.078 56.100 0.082 0.000 0.959 569 R CB -0.467 29.935 30.300 0.169 0.000 0.856 569 R HN 0.368 nan 8.270 nan 0.000 0.437 570 V N 1.084 120.765 119.914 -0.387 0.000 2.343 570 V HA -0.282 3.735 4.120 -0.171 0.000 0.247 570 V C 2.384 178.265 176.094 -0.356 0.000 1.051 570 V CA 2.193 64.191 62.300 -0.504 0.000 1.036 570 V CB -0.395 31.079 31.823 -0.581 0.000 0.654 570 V HN 0.405 nan 8.190 nan 0.000 0.451 571 M N -1.157 118.343 119.600 -0.166 0.000 2.080 571 M HA -0.238 4.140 4.480 -0.171 0.000 0.260 571 M C 2.269 178.502 176.300 -0.113 0.000 1.068 571 M CA 2.449 57.680 55.300 -0.114 0.000 1.109 571 M CB -0.722 31.852 32.600 -0.043 0.000 1.342 571 M HN 0.471 nan 8.290 nan 0.000 0.405 572 Y N 1.674 121.876 120.300 -0.163 0.000 2.097 572 Y HA -0.267 4.191 4.550 -0.153 0.000 0.282 572 Y C 2.147 177.954 175.900 -0.154 0.000 1.152 572 Y CA 1.791 59.828 58.100 -0.105 0.000 1.136 572 Y CB -0.606 37.814 38.460 -0.066 0.000 0.975 572 Y HN 0.243 nan 8.280 nan 0.000 0.498 573 N N 0.189 118.624 118.700 -0.442 0.000 2.104 573 N HA -0.225 4.413 4.740 -0.171 0.000 0.190 573 N C 1.933 176.982 175.510 -0.769 0.000 1.024 573 N CA 2.099 54.726 53.050 -0.706 0.000 0.853 573 N CB -0.498 37.441 38.487 -0.914 0.000 1.008 573 N HN 0.485 nan 8.380 nan 0.000 0.424 574 M N 0.293 119.459 119.600 -0.724 0.000 2.117 574 M HA -0.089 4.289 4.480 -0.171 0.000 0.262 574 M C 2.229 178.362 176.300 -0.278 0.000 1.065 574 M CA 1.343 56.339 55.300 -0.507 0.000 1.114 574 M CB -0.292 32.106 32.600 -0.336 0.000 1.361 574 M HN 0.142 nan 8.290 nan 0.000 0.408 575 A N 0.072 122.788 122.820 -0.174 0.000 1.892 575 A HA -0.158 4.060 4.320 -0.171 0.000 0.218 575 A C 2.244 179.831 177.584 0.005 0.000 1.188 575 A CA 2.058 54.062 52.037 -0.055 0.000 0.631 575 A CB -1.145 17.792 19.000 -0.105 0.000 0.822 575 A HN 0.310 nan 8.150 nan 0.000 0.447 576 V N -0.442 119.384 119.914 -0.148 0.000 2.261 576 V HA -0.229 3.788 4.120 -0.171 0.000 0.246 576 V C 2.836 178.894 176.094 -0.060 0.000 1.047 576 V CA 2.423 64.655 62.300 -0.113 0.000 1.015 576 V CB -0.834 30.754 31.823 -0.393 0.000 0.642 576 V HN 0.577 nan 8.190 nan 0.000 0.446 577 S N -1.460 114.164 115.700 -0.128 0.000 2.368 577 S HA -0.191 4.176 4.470 -0.171 0.000 0.225 577 S C 1.897 176.459 174.600 -0.063 0.000 1.030 577 S CA 1.607 59.749 58.200 -0.097 0.000 0.999 577 S CB -0.405 62.742 63.200 -0.088 0.000 0.844 577 S HN 0.588 nan 8.310 nan 0.000 0.459 578 Y N 1.482 121.749 120.300 -0.056 0.000 2.181 578 Y HA -0.080 4.367 4.550 -0.171 0.000 0.288 578 Y C 2.987 178.807 175.900 -0.132 0.000 1.146 578 Y CA 0.661 58.707 58.100 -0.091 0.000 1.164 578 Y CB -1.082 37.319 38.460 -0.098 0.000 0.982 578 Y HN 0.235 nan 8.280 nan 0.000 0.515 579 S N -0.013 115.761 115.700 0.124 0.000 2.370 579 S HA -0.206 4.162 4.470 -0.171 0.000 0.226 579 S C 2.034 176.660 174.600 0.044 0.000 1.033 579 S CA 1.538 59.812 58.200 0.125 0.000 1.011 579 S CB -0.323 63.087 63.200 0.350 0.000 0.852 579 S HN 0.476 nan 8.310 nan 0.000 0.457 580 N N 0.959 119.685 118.700 0.043 0.000 2.166 580 N HA 0.021 4.659 4.740 -0.171 0.000 0.186 580 N C 1.419 176.914 175.510 -0.025 0.000 1.019 580 N CA 1.177 54.236 53.050 0.015 0.000 0.856 580 N CB -0.330 38.154 38.487 -0.005 0.000 0.993 580 N HN 0.512 nan 8.380 nan 0.000 0.426 581 M N 0.227 119.799 119.600 -0.045 0.000 2.563 581 M HA 0.082 4.460 4.480 -0.171 0.000 0.231 581 M C 0.008 176.218 176.300 -0.149 0.000 1.136 581 M CA 0.191 55.455 55.300 -0.059 0.000 1.026 581 M CB 0.086 32.680 32.600 -0.010 0.000 1.597 581 M HN -0.106 nan 8.290 nan 0.000 0.495 582 S N 1.185 116.696 115.700 -0.314 0.000 3.641 582 S HA -0.172 4.195 4.470 -0.171 0.000 0.346 582 S C 0.091 174.252 174.600 -0.733 0.000 1.074 582 S CA 0.615 58.385 58.200 -0.718 0.000 1.026 582 S CB -1.651 61.380 63.200 -0.282 0.000 0.908 582 S HN 0.676 nan 8.310 nan 0.000 0.479 583 Q N -0.180 119.308 119.800 -0.519 0.000 2.901 583 Q HA 0.295 4.533 4.340 -0.171 0.000 0.265 583 Q C 0.169 175.983 176.000 -0.309 0.000 1.263 583 Q CA -0.390 55.221 55.803 -0.321 0.000 1.088 583 Q CB 0.150 28.789 28.738 -0.165 0.000 1.339 583 Q HN 0.563 nan 8.270 nan 0.000 0.546 584 Y N 0.802 121.079 120.300 -0.039 0.000 2.373 584 Y HA -0.210 4.237 4.550 -0.172 0.000 0.293 584 Y C 2.046 177.892 175.900 -0.090 0.000 1.129 584 Y CA 1.080 59.149 58.100 -0.052 0.000 1.226 584 Y CB 0.001 38.453 38.460 -0.013 0.000 1.000 584 Y HN 0.559 nan 8.280 nan 0.000 0.549 585 D N 0.155 120.584 120.400 0.048 0.000 2.097 585 D HA -0.177 4.360 4.640 -0.171 0.000 0.197 585 D C 1.882 178.102 176.300 -0.133 0.000 0.984 585 D CA 1.295 55.316 54.000 0.036 0.000 0.826 585 D CB -0.841 39.997 40.800 0.064 0.000 0.973 585 D HN 0.337 nan 8.370 nan 0.000 0.460 586 L N 0.433 121.473 121.223 -0.305 0.000 2.109 586 L HA 0.003 4.240 4.340 -0.171 0.000 0.207 586 L C 2.869 179.463 176.870 -0.459 0.000 1.086 586 L CA 1.002 55.486 54.840 -0.593 0.000 0.760 586 L CB -0.520 40.754 42.059 -1.308 0.000 0.910 586 L HN 0.060 nan 8.230 nan 0.000 0.437 587 A N 0.335 122.992 122.820 -0.272 0.000 1.883 587 A HA -0.201 4.017 4.320 -0.171 0.000 0.217 587 A C 2.538 179.990 177.584 -0.221 0.000 1.186 587 A CA 1.886 53.878 52.037 -0.076 0.000 0.624 587 A CB -0.709 18.300 19.000 0.015 0.000 0.822 587 A HN 0.396 nan 8.150 nan 0.000 0.444 588 A N -0.556 122.091 122.820 -0.288 0.000 1.902 588 A HA 0.054 4.272 4.320 -0.171 0.000 0.217 588 A C 2.394 179.616 177.584 -0.603 0.000 1.181 588 A CA 2.809 54.556 52.037 -0.483 0.000 0.623 588 A CB -0.931 17.602 19.000 -0.778 0.000 0.818 588 A HN 0.718 nan 8.150 nan 0.000 0.443 589 K N -1.013 119.131 120.400 -0.426 0.000 2.057 589 K HA -0.169 4.049 4.320 -0.171 0.000 0.207 589 K C 1.980 178.437 176.600 -0.238 0.000 1.049 589 K CA 1.869 58.001 56.287 -0.259 0.000 0.931 589 K CB -0.771 31.658 32.500 -0.118 0.000 0.714 589 K HN 0.538 nan 8.250 nan 0.000 0.440 590 Q N -0.501 119.180 119.800 -0.199 0.000 2.119 590 Q HA -0.006 4.232 4.340 -0.171 0.000 0.201 590 Q C 2.143 178.006 176.000 -0.228 0.000 0.972 590 Q CA 1.057 56.775 55.803 -0.141 0.000 0.847 590 Q CB -0.314 28.405 28.738 -0.032 0.000 0.903 590 Q HN 0.435 nan 8.270 nan 0.000 0.433 591 L N -0.198 120.802 121.223 -0.371 0.000 2.156 591 L HA -0.073 4.165 4.340 -0.171 0.000 0.208 591 L C 2.144 178.617 176.870 -0.662 0.000 1.095 591 L CA 0.914 55.456 54.840 -0.496 0.000 0.770 591 L CB -0.378 41.291 42.059 -0.650 0.000 0.914 591 L HN -0.054 nan 8.230 nan 0.000 0.439 592 V N -0.680 118.804 119.914 -0.717 0.000 2.358 592 V HA -0.256 3.761 4.120 -0.171 0.000 0.246 592 V C 2.607 178.539 176.094 -0.269 0.000 1.047 592 V CA 1.576 63.525 62.300 -0.584 0.000 1.035 592 V CB -0.599 30.998 31.823 -0.376 0.000 0.658 592 V HN 0.405 nan 8.190 nan 0.000 0.452 593 R N 0.346 120.727 120.500 -0.198 0.000 2.083 593 R HA -0.171 4.066 4.340 -0.171 0.000 0.237 593 R C 2.484 178.760 176.300 -0.039 0.000 1.137 593 R CA 1.651 57.703 56.100 -0.081 0.000 0.951 593 R CB -0.715 29.541 30.300 -0.072 0.000 0.851 593 R HN 0.535 nan 8.270 nan 0.000 0.434 594 A N 1.384 124.139 122.820 -0.109 0.000 1.865 594 A HA -0.175 4.043 4.320 -0.171 0.000 0.217 594 A C 2.211 179.729 177.584 -0.110 0.000 1.191 594 A CA 1.402 53.390 52.037 -0.081 0.000 0.623 594 A CB -0.627 18.325 19.000 -0.081 0.000 0.826 594 A HN 0.202 nan 8.150 nan 0.000 0.444 595 I N -2.075 118.355 120.570 -0.234 0.000 2.151 595 I HA -0.320 3.748 4.170 -0.171 0.000 0.243 595 I C 2.502 178.558 176.117 -0.101 0.000 1.080 595 I CA 2.137 63.267 61.300 -0.283 0.000 1.339 595 I CB -0.462 37.158 38.000 -0.634 0.000 1.039 595 I HN 0.554 nan 8.210 nan 0.000 0.409 596 Y N 0.896 121.110 120.300 -0.144 0.000 2.181 596 Y HA -0.284 4.165 4.550 -0.168 0.000 0.288 596 Y C 2.604 178.491 175.900 -0.021 0.000 1.146 596 Y CA 1.697 59.768 58.100 -0.047 0.000 1.164 596 Y CB -0.023 38.416 38.460 -0.035 0.000 0.982 596 Y HN 0.037 nan 8.280 nan 0.000 0.515 597 M N -0.085 119.569 119.600 0.090 0.000 2.229 597 M HA -0.201 4.176 4.480 -0.171 0.000 0.264 597 M C 2.121 178.399 176.300 -0.037 0.000 1.063 597 M CA 1.441 56.763 55.300 0.036 0.000 1.114 597 M CB -1.133 31.517 32.600 0.083 0.000 1.387 597 M HN 0.420 nan 8.290 nan 0.000 0.420 598 Q N 0.398 120.174 119.800 -0.041 0.000 2.297 598 Q HA -0.060 4.178 4.340 -0.171 0.000 0.204 598 Q C 1.458 177.439 176.000 -0.032 0.000 0.962 598 Q CA 1.025 56.809 55.803 -0.031 0.000 0.879 598 Q CB 0.308 29.025 28.738 -0.035 0.000 0.947 598 Q HN 0.515 nan 8.270 nan 0.000 0.462 599 V N -3.824 116.051 119.914 -0.065 0.000 3.444 599 V HA 0.430 4.448 4.120 -0.171 0.000 0.308 599 V C 0.643 176.678 176.094 -0.100 0.000 1.371 599 V CA 0.197 62.465 62.300 -0.053 0.000 1.141 599 V CB -0.464 31.345 31.823 -0.023 0.000 1.037 599 V HN 0.299 nan 8.190 nan 0.000 0.433 607 E N -0.315 119.920 120.200 0.058 0.000 3.201 607 E HA 0.327 4.575 4.350 -0.171 0.000 0.165 607 E C 1.925 178.557 176.600 0.052 0.000 0.853 607 E CA 1.518 57.951 56.400 0.054 0.000 2.798 607 E CB -1.512 nan 29.700 nan 0.000 1.514 607 E HN 2.250 nan 8.360 nan 0.000 0.765 608 A N 0.888 123.740 122.820 0.053 0.000 1.969 608 A HA 0.379 4.597 4.320 -0.171 0.000 0.218 608 A C 2.858 180.468 177.584 0.043 0.000 1.169 608 A CA 3.414 55.476 52.037 0.042 0.000 0.635 608 A CB -1.030 17.991 19.000 0.036 0.000 0.810 608 A HN 1.875 nan 8.150 nan 0.000 0.445 609 S N -0.165 115.568 115.700 0.054 0.000 2.383 609 S HA -0.069 4.298 4.470 -0.171 0.000 0.227 609 S C 2.266 176.907 174.600 0.068 0.000 1.026 609 S CA 2.405 60.638 58.200 0.055 0.000 0.981 609 S CB -0.672 62.563 63.200 0.059 0.000 0.818 609 S HN 0.812 nan 8.310 nan 0.000 0.472 610 R N 0.171 120.716 120.500 0.075 0.000 2.103 610 R HA -0.014 4.224 4.340 -0.171 0.000 0.242 610 R C 2.366 178.727 176.300 0.102 0.000 1.142 610 R CA 2.594 58.751 56.100 0.095 0.000 0.960 610 R CB -2.051 28.294 30.300 0.074 0.000 0.858 610 R HN 0.823 nan 8.270 nan 0.000 0.439 611 E N 0.146 120.390 120.200 0.073 0.000 2.106 611 E HA 0.240 4.488 4.350 -0.171 0.000 0.192 611 E C 2.513 179.156 176.600 0.072 0.000 0.984 611 E CA 1.443 57.883 56.400 0.068 0.000 0.806 611 E CB -0.793 28.933 29.700 0.043 0.000 0.750 611 E HN 0.946 nan 8.360 nan 0.000 0.458 612 A N 1.133 123.986 122.820 0.055 0.000 2.070 612 A HA -0.065 4.153 4.320 -0.171 0.000 0.220 612 A C 2.662 180.278 177.584 0.053 0.000 1.159 612 A CA 2.457 54.514 52.037 0.035 0.000 0.656 612 A CB -0.860 18.148 19.000 0.014 0.000 0.800 612 A HN 0.692 nan 8.150 nan 0.000 0.453 613 T N -3.327 111.292 114.554 0.109 0.000 3.113 613 T HA 0.053 4.301 4.350 -0.171 0.000 0.256 613 T C 1.719 176.584 174.700 0.274 0.000 1.131 613 T CA 0.599 62.788 62.100 0.149 0.000 1.074 613 T CB -0.256 68.741 68.868 0.216 0.000 0.944 613 T HN 0.516 nan 8.240 nan 0.000 0.516 614 R N 1.653 122.302 120.500 0.248 0.000 2.081 614 R HA -0.055 4.183 4.340 -0.171 0.000 0.235 614 R C 3.019 179.466 176.300 0.246 0.000 1.131 614 R CA 1.727 57.994 56.100 0.278 0.000 0.960 614 R CB -0.444 29.955 30.300 0.165 0.000 0.856 614 R HN 0.656 nan 8.270 nan 0.000 0.436 615 S N 0.561 116.354 115.700 0.154 0.000 2.382 615 S HA -0.198 4.170 4.470 -0.171 0.000 0.228 615 S C 1.946 176.654 174.600 0.180 0.000 1.027 615 S CA 1.206 59.485 58.200 0.132 0.000 0.991 615 S CB -0.188 63.046 63.200 0.056 0.000 0.823 615 S HN 0.136 nan 8.310 nan 0.000 0.469 616 M N 0.469 120.151 119.600 0.137 0.000 2.132 616 M HA 0.186 4.564 4.480 -0.171 0.000 0.263 616 M C 1.699 178.069 176.300 0.116 0.000 1.065 616 M CA 1.311 56.681 55.300 0.118 0.000 1.122 616 M CB -0.594 31.970 32.600 -0.059 0.000 1.365 616 M HN 0.427 nan 8.290 nan 0.000 0.411 617 W N 0.278 121.637 121.300 0.099 0.000 2.342 617 W HA -0.231 4.323 4.660 -0.177 0.000 0.297 617 W C 2.142 178.721 176.519 0.099 0.000 1.213 617 W CA 1.415 58.821 57.345 0.101 0.000 1.251 617 W CB -0.391 29.113 29.460 0.073 0.000 1.136 617 W HN 0.280 nan 8.180 nan 0.000 0.526 618 D N -0.860 119.746 120.400 0.344 0.000 2.123 618 D HA -0.217 4.320 4.640 -0.171 0.000 0.200 618 D C 1.930 178.392 176.300 0.269 0.000 0.976 618 D CA 1.084 55.228 54.000 0.240 0.000 0.831 618 D CB -0.472 40.448 40.800 0.200 0.000 0.974 618 D HN -0.031 nan 8.370 nan 0.000 0.469 619 F N 0.610 120.633 119.950 0.121 0.000 2.095 619 F HA -0.162 4.262 4.527 -0.172 0.000 0.298 619 F C 1.884 177.759 175.800 0.125 0.000 1.104 619 F CA 0.932 58.997 58.000 0.109 0.000 1.232 619 F CB -1.072 38.004 39.000 0.126 0.000 0.987 619 F HN 0.001 nan 8.300 nan 0.000 0.475 620 F N 1.531 121.385 119.950 -0.160 0.000 2.095 620 F HA -0.168 4.257 4.527 -0.171 0.000 0.298 620 F C 2.733 178.417 175.800 -0.194 0.000 1.104 620 F CA 2.098 59.899 58.000 -0.331 0.000 1.232 620 F CB -0.992 37.778 39.000 -0.384 0.000 0.987 620 F HN -0.001 nan 8.300 nan 0.000 0.475 621 R N -0.552 119.888 120.500 -0.101 0.000 2.105 621 R HA -0.202 4.036 4.340 -0.171 0.000 0.239 621 R C 2.187 178.402 176.300 -0.141 0.000 1.135 621 R CA 1.742 57.722 56.100 -0.200 0.000 0.967 621 R CB -0.140 30.088 30.300 -0.120 0.000 0.861 621 R HN 0.206 nan 8.270 nan 0.000 0.442 622 M N 0.275 119.858 119.600 -0.030 0.000 2.159 622 M HA -0.139 4.239 4.480 -0.171 0.000 0.263 622 M C 2.201 178.438 176.300 -0.105 0.000 1.063 622 M CA 1.447 56.740 55.300 -0.011 0.000 1.110 622 M CB -0.743 31.929 32.600 0.121 0.000 1.374 622 M HN 0.214 nan 8.290 nan 0.000 0.411 623 L N -0.640 120.500 121.223 -0.139 0.000 2.093 623 L HA -0.174 4.064 4.340 -0.171 0.000 0.208 623 L C 2.348 179.080 176.870 -0.230 0.000 1.085 623 L CA 0.772 55.488 54.840 -0.208 0.000 0.755 623 L CB -0.673 41.298 42.059 -0.146 0.000 0.904 623 L HN 0.243 nan 8.230 nan 0.000 0.435 624 L N -0.447 120.618 121.223 -0.264 0.000 2.156 624 L HA -0.166 4.072 4.340 -0.171 0.000 0.208 624 L C 2.453 179.243 176.870 -0.134 0.000 1.095 624 L CA 1.023 55.740 54.840 -0.204 0.000 0.770 624 L CB -0.623 41.239 42.059 -0.328 0.000 0.914 624 L HN 0.414 nan 8.230 nan 0.000 0.439 625 N N 0.181 118.796 118.700 -0.141 0.000 2.080 625 N HA -0.188 4.450 4.740 -0.171 0.000 0.189 625 N C 1.973 177.411 175.510 -0.120 0.000 1.036 625 N CA 1.383 54.374 53.050 -0.099 0.000 0.846 625 N CB 0.117 38.561 38.487 -0.071 0.000 1.015 625 N HN 0.129 nan 8.380 nan 0.000 0.423 626 V N 2.576 122.370 119.914 -0.201 0.000 2.469 626 V HA -0.184 3.833 4.120 -0.171 0.000 0.251 626 V C 2.212 178.165 176.094 -0.235 0.000 1.064 626 V CA 1.881 64.014 62.300 -0.278 0.000 1.066 626 V CB -0.487 31.003 31.823 -0.556 0.000 0.667 626 V HN 0.489 nan 8.190 nan 0.000 0.461 627 M N -0.931 118.549 119.600 -0.199 0.000 2.633 627 M HA 0.251 4.629 4.480 -0.171 0.000 0.226 627 M C 0.425 176.715 176.300 -0.017 0.000 1.137 627 M CA 0.551 55.814 55.300 -0.063 0.000 1.020 627 M CB -0.266 32.344 32.600 0.017 0.000 1.675 627 M HN 0.338 nan 8.290 nan 0.000 0.500 628 N N 2.184 120.863 118.700 -0.036 0.000 2.738 628 N HA -0.126 4.512 4.740 -0.171 0.000 0.249 628 N C -1.208 174.299 175.510 -0.005 0.000 1.047 628 N CA 0.625 53.665 53.050 -0.016 0.000 0.707 628 N CB -0.917 37.567 38.487 -0.005 0.000 0.937 628 N HN 0.548 nan 8.380 nan 0.000 0.545 629 R N 0.252 120.748 120.500 -0.007 0.000 2.724 629 R HA 0.224 4.462 4.340 -0.171 0.000 0.284 629 R C -1.525 174.776 176.300 0.001 0.000 1.481 629 R CA -1.455 54.648 56.100 0.006 0.000 1.652 629 R CB 0.760 31.078 30.300 0.030 0.000 1.175 629 R HN 0.165 nan 8.270 nan 0.000 0.613 630 P HA -0.162 nan 4.420 nan 0.000 0.220 630 P C 0.625 177.939 177.300 0.024 0.000 1.148 630 P CA 1.094 64.201 63.100 0.012 0.000 0.803 630 P CB 0.350 32.059 31.700 0.016 0.000 0.782 631 D N 0.616 121.028 120.400 0.020 0.000 2.117 631 D HA -0.156 4.382 4.640 -0.171 0.000 0.197 631 D C 2.099 178.423 176.300 0.040 0.000 0.987 631 D CA 1.017 55.031 54.000 0.023 0.000 0.829 631 D CB -1.139 39.664 40.800 0.005 0.000 0.961 631 D HN 0.229 nan 8.370 nan 0.000 0.460 632 L N 0.377 121.636 121.223 0.060 0.000 2.109 632 L HA -0.086 4.151 4.340 -0.171 0.000 0.207 632 L C 2.878 179.828 176.870 0.132 0.000 1.086 632 L CA 0.402 55.338 54.840 0.160 0.000 0.760 632 L CB -0.311 41.876 42.059 0.212 0.000 0.910 632 L HN -0.073 nan 8.230 nan 0.000 0.437 633 V N 0.722 120.638 119.914 0.003 0.000 2.282 633 V HA -0.347 3.671 4.120 -0.171 0.000 0.249 633 V C 3.079 179.112 176.094 -0.102 0.000 1.057 633 V CA 2.482 64.726 62.300 -0.093 0.000 1.032 633 V CB -1.081 30.703 31.823 -0.064 0.000 0.645 633 V HN 0.653 nan 8.190 nan 0.000 0.447 634 E N -0.383 119.842 120.200 0.041 0.000 2.110 634 E HA -0.195 4.053 4.350 -0.171 0.000 0.193 634 E C 2.000 178.685 176.600 0.141 0.000 0.988 634 E CA 1.675 58.170 56.400 0.159 0.000 0.804 634 E CB -0.600 29.181 29.700 0.136 0.000 0.745 634 E HN 0.649 nan 8.360 nan 0.000 0.458 635 L N 1.195 122.484 121.223 0.110 0.000 2.291 635 L HA -0.076 4.162 4.340 -0.171 0.000 0.214 635 L C 3.056 180.053 176.870 0.212 0.000 1.120 635 L CA 1.655 56.574 54.840 0.133 0.000 0.799 635 L CB -0.504 41.579 42.059 0.039 0.000 0.925 635 L HN 0.595 nan 8.230 nan 0.000 0.446 636 T N -3.459 111.176 114.554 0.134 0.000 2.881 636 T HA -0.229 4.019 4.350 -0.171 0.000 0.270 636 T C 1.645 176.133 174.700 -0.354 0.000 1.068 636 T CA 0.993 63.056 62.100 -0.062 0.000 1.131 636 T CB -0.572 68.201 68.868 -0.158 0.000 0.871 636 T HN 0.242 nan 8.240 nan 0.000 0.479 637 Y N 1.937 122.188 120.300 -0.082 0.000 2.403 637 Y HA 0.283 4.729 4.550 -0.172 0.000 0.291 637 Y C 2.848 178.641 175.900 -0.180 0.000 1.143 637 Y CA 0.092 58.115 58.100 -0.128 0.000 1.257 637 Y CB -0.892 37.534 38.460 -0.056 0.000 0.984 637 Y HN 0.379 nan 8.280 nan 0.000 0.550 638 A N -0.487 122.309 122.820 -0.040 0.000 2.067 638 A HA -0.103 4.115 4.320 -0.171 0.000 0.217 638 A C 1.205 178.670 177.584 -0.197 0.000 1.156 638 A CA 0.745 52.738 52.037 -0.074 0.000 0.683 638 A CB -0.347 18.643 19.000 -0.017 0.000 0.808 638 A HN 0.502 nan 8.150 nan 0.000 0.455 639 Q N -1.225 118.275 119.800 -0.499 0.000 2.494 639 Q HA -0.202 4.035 4.340 -0.171 0.000 0.272 639 Q C -1.065 174.882 176.000 -0.088 0.000 1.145 639 Q CA 0.843 56.135 55.803 -0.851 0.000 0.943 639 Q CB -2.115 26.242 28.738 -0.636 0.000 1.338 639 Q HN 0.904 nan 8.270 nan 0.000 0.492 640 N N -0.688 118.075 118.700 0.105 0.000 2.419 640 N HA 0.276 4.913 4.740 -0.171 0.000 0.277 640 N C 0.869 176.728 175.510 0.581 0.000 1.006 640 N CA -0.480 52.745 53.050 0.291 0.000 0.923 640 N CB 1.674 40.247 38.487 0.144 0.000 1.140 640 N HN -0.124 nan 8.380 nan 0.000 0.488 641 V N 2.025 122.302 119.914 0.606 0.000 2.626 641 V HA -0.180 3.837 4.120 -0.171 0.000 0.252 641 V C 1.644 178.003 176.094 0.442 0.000 1.067 641 V CA 1.616 64.298 62.300 0.637 0.000 1.081 641 V CB -0.456 31.649 31.823 0.471 0.000 0.686 641 V HN 0.633 nan 8.190 nan 0.000 0.468 642 E N 0.382 120.744 120.200 0.269 0.000 2.033 642 E HA -0.191 4.057 4.350 -0.171 0.000 0.199 642 E C -0.040 176.590 176.600 0.050 0.000 1.011 642 E CA 2.169 58.654 56.400 0.141 0.000 0.815 642 E CB -1.630 28.127 29.700 0.094 0.000 0.755 642 E HN 0.509 nan 8.360 nan 0.000 0.451 643 P HA -0.176 nan 4.420 nan 0.000 0.217 643 P C 0.882 178.044 177.300 -0.230 0.000 1.148 643 P CA 1.383 64.318 63.100 -0.275 0.000 0.828 643 P CB -0.084 31.272 31.700 -0.573 0.000 0.783 644 F N -0.095 120.009 119.950 0.258 0.000 2.335 644 F HA 0.192 4.618 4.527 -0.169 0.000 0.296 644 F C 2.624 178.604 175.800 0.300 0.000 1.091 644 F CA 0.573 58.808 58.000 0.391 0.000 1.399 644 F CB -1.621 37.727 39.000 0.581 0.000 1.067 644 F HN -0.104 nan 8.300 nan 0.000 0.520 645 A N 0.923 123.934 122.820 0.319 0.000 1.883 645 A HA -0.207 4.011 4.320 -0.171 0.000 0.217 645 A C 2.425 180.073 177.584 0.106 0.000 1.186 645 A CA 2.806 54.938 52.037 0.159 0.000 0.624 645 A CB -1.234 17.806 19.000 0.067 0.000 0.822 645 A HN 0.299 nan 8.150 nan 0.000 0.444 646 K N -0.249 120.187 120.400 0.061 0.000 1.985 646 K HA -0.153 4.065 4.320 -0.171 0.000 0.210 646 K C 1.894 178.477 176.600 -0.029 0.000 1.047 646 K CA 2.090 58.378 56.287 0.003 0.000 0.932 646 K CB -0.968 31.515 32.500 -0.028 0.000 0.716 646 K HN 0.516 nan 8.250 nan 0.000 0.439 647 E N -0.795 119.362 120.200 -0.070 0.000 2.171 647 E HA -0.108 4.140 4.350 -0.171 0.000 0.197 647 E C 0.824 177.161 176.600 -0.437 0.000 0.997 647 E CA 1.447 57.681 56.400 -0.276 0.000 0.810 647 E CB -0.248 29.253 29.700 -0.331 0.000 0.738 647 E HN 0.624 nan 8.360 nan 0.000 0.467 648 F N -1.373 118.635 119.950 0.097 0.000 2.698 648 F HA 0.384 4.809 4.527 -0.169 0.000 0.304 648 F C 1.165 176.975 175.800 0.018 0.000 1.108 648 F CA 0.217 58.257 58.000 0.067 0.000 1.263 648 F CB 1.102 40.161 39.000 0.098 0.000 1.013 648 F HN 0.087 nan 8.300 nan 0.000 0.532 649 G N 1.047 109.910 108.800 0.105 0.000 2.182 649 G HA2 -0.228 3.630 3.960 -0.171 0.000 0.248 649 G HA3 -0.228 3.630 3.960 -0.171 0.000 0.248 649 G C -0.096 174.824 174.900 0.034 0.000 1.042 649 G CA -0.166 44.964 45.100 0.051 0.000 0.775 649 G HN 0.149 nan 8.290 nan 0.000 0.501 650 L N 0.251 121.493 121.223 0.031 0.000 2.935 650 L HA 0.325 4.563 4.340 -0.171 0.000 0.243 650 L C 1.456 178.296 176.870 -0.050 0.000 1.313 650 L CA -0.116 54.709 54.840 -0.025 0.000 0.969 650 L CB 0.195 42.224 42.059 -0.051 0.000 1.320 650 L HN 0.255 nan 8.230 nan 0.000 0.511 651 Q N -0.160 119.621 119.800 -0.032 0.000 2.437 651 Q HA -0.113 4.125 4.340 -0.171 0.000 0.210 651 Q C 2.194 178.166 176.000 -0.048 0.000 0.972 651 Q CA 1.093 56.877 55.803 -0.032 0.000 0.903 651 Q CB 0.081 28.808 28.738 -0.018 0.000 0.967 651 Q HN 0.658 nan 8.270 nan 0.000 0.486 652 S N -0.041 115.619 115.700 -0.067 0.000 2.419 652 S HA -0.182 4.186 4.470 -0.171 0.000 0.235 652 S C 1.767 176.305 174.600 -0.104 0.000 1.019 652 S CA 1.038 59.195 58.200 -0.071 0.000 0.982 652 S CB -0.253 62.903 63.200 -0.073 0.000 0.789 652 S HN 0.382 nan 8.310 nan 0.000 0.490 653 M N 0.767 120.250 119.600 -0.195 0.000 2.630 653 M HA 0.206 4.584 4.480 -0.171 0.000 0.254 653 M C 1.121 177.397 176.300 -0.041 0.000 1.092 653 M CA 0.738 55.864 55.300 -0.291 0.000 1.087 653 M CB -0.489 31.775 32.600 -0.559 0.000 1.453 653 M HN 0.308 nan 8.290 nan 0.000 0.509 654 L N -0.166 121.047 121.223 -0.017 0.000 2.591 654 L HA 0.192 4.430 4.340 -0.171 0.000 0.228 654 L C 0.670 177.559 176.870 0.032 0.000 1.133 654 L CA -0.154 54.700 54.840 0.025 0.000 0.880 654 L CB -0.378 41.688 42.059 0.011 0.000 1.033 654 L HN 0.248 nan 8.230 nan 0.000 0.450 655 L N 0.000 121.240 121.223 0.029 0.000 2.949 655 L HA 0.000 4.238 4.340 -0.171 0.000 0.249 655 L CA 0.000 54.860 54.840 0.033 0.000 0.813 655 L CB 0.000 42.071 42.059 0.020 0.000 0.961 655 L HN 0.000 nan 8.230 nan 0.000 0.502