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 2jkq_1_A DATA FIRST_RESID 414 DATA SEQUENCE DYEIQRERIE LGRCIGEGQF GDVHQGIYMS PENPALAVAI KTCKNCTSDS DATA SEQUENCE VREKFLQEAL TMRQFDHPHI VKLIGVITEN PVWIIMELCT LGELRSFLQV DATA SEQUENCE RKYSLDLASL ILYAYQLSTA LAYLESKRFV HRDIAARNVL VSSNDCVKLG DATA SEQUENCE DFGLSXXXXX XXXXXXXXXX LPIKWMAPES INFRRFTSAS DVWMFGVCMW DATA SEQUENCE EILMHGVKPF QGVKNNDVIG RIENGERLPM PPNCPPTLYS LMTKCWAYDP DATA SEQUENCE SRRPRFTELK AQLSTILEEE KLQ 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.217 176.300 -0.139 0.000 2.045 414 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 414 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 415 Y N -0.281 119.989 120.300 -0.050 0.000 2.457 415 Y HA 0.307 4.915 4.550 0.097 0.000 0.263 415 Y C 1.338 177.209 175.900 -0.048 0.000 1.164 415 Y CA -0.055 58.007 58.100 -0.063 0.000 1.274 415 Y CB 0.966 39.380 38.460 -0.077 0.000 1.097 415 Y HN 0.479 nan 8.280 nan 0.000 0.523 416 E N 1.668 121.916 120.200 0.080 0.000 2.299 416 E HA 0.234 4.643 4.350 0.098 0.000 0.272 416 E C -0.866 175.756 176.600 0.037 0.000 1.043 416 E CA 0.293 56.723 56.400 0.051 0.000 0.895 416 E CB 0.132 29.852 29.700 0.034 0.000 1.011 416 E HN 0.232 nan 8.360 nan 0.000 0.432 417 I N 4.300 124.902 120.570 0.053 0.000 2.433 417 I HA 0.159 4.388 4.170 0.098 0.000 0.292 417 I C 0.248 176.415 176.117 0.085 0.000 1.001 417 I CA -1.110 60.239 61.300 0.082 0.000 1.119 417 I CB 1.680 39.739 38.000 0.098 0.000 1.289 417 I HN 0.295 nan 8.210 nan 0.000 0.438 418 Q N 5.130 124.984 119.800 0.090 0.000 2.263 418 Q HA 0.013 4.412 4.340 0.098 0.000 0.289 418 Q C 1.042 177.091 176.000 0.081 0.000 1.061 418 Q CA 0.391 56.231 55.803 0.062 0.000 0.927 418 Q CB 0.970 29.740 28.738 0.053 0.000 1.154 418 Q HN 0.532 nan 8.270 nan 0.000 0.378 419 R N 2.652 123.169 120.500 0.029 0.000 2.152 419 R HA -0.177 4.222 4.340 0.098 0.000 0.232 419 R C 0.855 177.204 176.300 0.082 0.000 1.117 419 R CA 1.463 57.582 56.100 0.031 0.000 0.981 419 R CB 0.380 30.608 30.300 -0.120 0.000 0.870 419 R HN 0.565 nan 8.270 nan 0.000 0.451 420 E N -0.343 119.883 120.200 0.045 0.000 2.338 420 E HA -0.099 4.310 4.350 0.098 0.000 0.197 420 E C 1.569 178.190 176.600 0.035 0.000 1.007 420 E CA 0.745 57.166 56.400 0.036 0.000 0.849 420 E CB 0.099 29.805 29.700 0.010 0.000 0.774 420 E HN 0.238 nan 8.360 nan 0.000 0.506 421 R N -0.022 120.510 120.500 0.054 0.000 2.299 421 R HA 0.080 4.479 4.340 0.098 0.000 0.197 421 R C -0.042 176.293 176.300 0.059 0.000 0.971 421 R CA 0.259 56.359 56.100 0.001 0.000 1.030 421 R CB 0.362 30.669 30.300 0.012 0.000 0.932 421 R HN 0.076 nan 8.270 nan 0.000 0.477 422 I N 0.984 121.649 120.570 0.159 0.000 2.377 422 I HA 0.201 4.430 4.170 0.098 0.000 0.293 422 I C -0.168 176.040 176.117 0.151 0.000 0.987 422 I CA -0.613 60.812 61.300 0.208 0.000 1.185 422 I CB 1.512 39.724 38.000 0.354 0.000 1.341 422 I HN -0.001 nan 8.210 nan 0.000 0.455 423 E N 5.558 125.811 120.200 0.088 0.000 2.129 423 E HA 0.367 4.776 4.350 0.098 0.000 0.268 423 E C -1.332 175.267 176.600 -0.001 0.000 0.900 423 E CA -0.834 55.595 56.400 0.048 0.000 0.755 423 E CB 1.854 31.568 29.700 0.024 0.000 1.117 423 E HN 0.392 nan 8.360 nan 0.000 0.410 424 L N 3.853 125.049 121.223 -0.044 0.000 2.397 424 L HA 0.496 4.895 4.340 0.098 0.000 0.271 424 L C 0.408 177.220 176.870 -0.097 0.000 1.148 424 L CA 0.607 55.347 54.840 -0.168 0.000 0.825 424 L CB 1.224 43.094 42.059 -0.315 0.000 1.117 424 L HN 0.659 nan 8.230 nan 0.000 0.456 425 G N 3.177 111.939 108.800 -0.064 0.000 3.251 425 G HA2 0.457 4.476 3.960 0.098 0.000 0.248 425 G HA3 0.457 4.476 3.960 0.098 0.000 0.248 425 G C -1.045 173.914 174.900 0.099 0.000 1.320 425 G CA -0.962 44.144 45.100 0.010 0.000 0.982 425 G HN 0.795 nan 8.290 nan 0.000 0.575 426 R N -1.845 118.710 120.500 0.092 0.000 2.756 426 R HA 0.296 4.695 4.340 0.098 0.000 0.264 426 R C -0.085 176.288 176.300 0.121 0.000 1.026 426 R CA -0.359 55.807 56.100 0.111 0.000 1.121 426 R CB 0.090 30.421 30.300 0.052 0.000 0.999 426 R HN 0.371 nan 8.270 nan 0.000 0.449 427 C N 4.490 123.810 119.300 0.032 0.000 2.593 427 C HA 0.288 4.807 4.460 0.098 0.000 0.409 427 C C 1.588 176.502 174.990 -0.128 0.000 1.304 427 C CA -0.575 58.308 59.018 -0.225 0.000 2.007 427 C CB -1.028 26.544 27.740 -0.279 0.000 2.614 427 C HN 0.964 nan 8.230 nan 0.000 0.585 428 I N 3.556 124.040 120.570 -0.145 0.000 4.154 428 I HA 0.556 4.785 4.170 0.098 0.000 0.334 428 I C 0.679 176.762 176.117 -0.058 0.000 1.371 428 I CA 0.331 61.590 61.300 -0.068 0.000 1.110 428 I CB -0.304 37.672 38.000 -0.040 0.000 1.085 428 I HN 0.779 nan 8.210 nan 0.000 0.398 429 G N 1.215 109.964 108.800 -0.086 0.000 2.327 429 G HA2 0.262 4.281 3.960 0.098 0.000 0.291 429 G HA3 0.262 4.281 3.960 0.098 0.000 0.291 429 G C -2.118 172.745 174.900 -0.062 0.000 1.290 429 G CA -0.587 44.482 45.100 -0.052 0.000 0.857 429 G HN 0.238 nan 8.290 nan 0.000 0.520 430 E N -0.785 119.401 120.200 -0.024 0.000 2.308 430 E HA 0.615 5.024 4.350 0.098 0.000 0.275 430 E C -0.023 176.593 176.600 0.026 0.000 0.890 430 E CA -0.524 55.870 56.400 -0.010 0.000 0.754 430 E CB 1.827 31.518 29.700 -0.015 0.000 1.207 430 E HN 0.984 nan 8.360 nan 0.000 0.426 431 G N 1.414 110.251 108.800 0.060 0.000 2.667 431 G HA2 0.066 4.084 3.960 0.098 0.000 0.310 431 G HA3 0.066 4.084 3.960 0.098 0.000 0.310 431 G C 0.253 175.193 174.900 0.066 0.000 1.259 431 G CA -0.326 44.837 45.100 0.106 0.000 1.019 431 G HN 0.617 nan 8.290 nan 0.000 0.496 432 Q N -1.145 118.680 119.800 0.041 0.000 2.291 432 Q HA -0.017 4.382 4.340 0.098 0.000 0.205 432 Q C 1.237 177.048 176.000 -0.315 0.000 0.970 432 Q CA 1.368 57.069 55.803 -0.169 0.000 0.876 432 Q CB -0.077 28.487 28.738 -0.290 0.000 0.935 432 Q HN 0.586 nan 8.270 nan 0.000 0.455 433 F N -1.544 118.439 119.950 0.055 0.000 2.622 433 F HA 0.350 4.935 4.527 0.098 0.000 0.288 433 F C 1.148 176.896 175.800 -0.087 0.000 1.120 433 F CA 0.470 58.460 58.000 -0.016 0.000 1.423 433 F CB 1.205 40.214 39.000 0.015 0.000 1.127 433 F HN 0.095 nan 8.300 nan 0.000 0.588 434 G N -0.958 107.919 108.800 0.128 0.000 2.325 434 G HA2 0.138 4.157 3.960 0.098 0.000 0.295 434 G HA3 0.138 4.157 3.960 0.098 0.000 0.295 434 G C -2.015 172.919 174.900 0.056 0.000 1.274 434 G CA -0.964 44.171 45.100 0.059 0.000 0.857 434 G HN -0.216 nan 8.290 nan 0.000 0.499 435 D N -0.069 120.348 120.400 0.027 0.000 2.313 435 D HA 0.465 5.163 4.640 0.098 0.000 0.247 435 D C 0.119 176.371 176.300 -0.080 0.000 1.094 435 D CA 0.057 54.021 54.000 -0.061 0.000 0.925 435 D CB 2.138 42.856 40.800 -0.137 0.000 1.188 435 D HN 0.228 nan 8.370 nan 0.000 0.430 436 V N 1.798 121.619 119.914 -0.156 0.000 2.435 436 V HA 0.283 4.462 4.120 0.098 0.000 0.290 436 V C -0.358 175.562 176.094 -0.290 0.000 1.030 436 V CA -0.573 61.657 62.300 -0.117 0.000 0.881 436 V CB 1.222 33.020 31.823 -0.041 0.000 0.983 436 V HN 0.486 nan 8.190 nan 0.000 0.445 437 H N 1.902 120.915 119.070 -0.096 0.000 2.679 437 H HA 0.557 5.172 4.556 0.098 0.000 0.367 437 H C -0.127 175.147 175.328 -0.091 0.000 1.162 437 H CA -0.667 55.317 56.048 -0.106 0.000 1.181 437 H CB 1.703 31.358 29.762 -0.178 0.000 1.693 437 H HN 0.760 nan 8.280 nan 0.000 0.538 438 Q N 1.381 121.219 119.800 0.063 0.000 2.221 438 Q HA 0.704 5.103 4.340 0.098 0.000 0.242 438 Q C -0.401 175.611 176.000 0.021 0.000 0.940 438 Q CA -0.894 54.926 55.803 0.028 0.000 0.896 438 Q CB 1.992 30.742 28.738 0.019 0.000 1.226 438 Q HN 0.773 nan 8.270 nan 0.000 0.463 439 G N 0.720 109.525 108.800 0.008 0.000 2.489 439 G HA2 0.481 4.500 3.960 0.098 0.000 0.305 439 G HA3 0.481 4.500 3.960 0.098 0.000 0.305 439 G C -1.604 173.314 174.900 0.030 0.000 1.311 439 G CA -1.065 44.037 45.100 0.004 0.000 0.813 439 G HN 0.616 nan 8.290 nan 0.000 0.480 440 I N 0.191 120.786 120.570 0.042 0.000 2.509 440 I HA 0.400 4.628 4.170 0.098 0.000 0.293 440 I C -1.340 174.843 176.117 0.111 0.000 1.020 440 I CA -0.926 60.410 61.300 0.060 0.000 1.088 440 I CB 2.370 40.385 38.000 0.025 0.000 1.267 440 I HN 0.559 nan 8.210 nan 0.000 0.430 441 Y N 6.960 127.268 120.300 0.013 0.000 2.342 441 Y HA 0.656 5.265 4.550 0.099 0.000 0.338 441 Y C -0.826 175.082 175.900 0.013 0.000 0.965 441 Y CA -0.753 57.360 58.100 0.020 0.000 1.159 441 Y CB 1.075 39.546 38.460 0.019 0.000 1.157 441 Y HN 0.486 nan 8.280 nan 0.000 0.486 442 M N 4.577 123.816 119.600 -0.602 0.000 2.528 442 M HA 0.539 5.078 4.480 0.098 0.000 0.318 442 M C -0.526 175.338 176.300 -0.727 0.000 1.195 442 M CA -0.681 54.323 55.300 -0.493 0.000 1.000 442 M CB 1.960 34.419 32.600 -0.235 0.000 1.615 442 M HN 0.654 nan 8.290 nan 0.000 0.469 443 S N 1.103 116.562 115.700 -0.403 0.000 2.535 443 S HA 0.565 5.094 4.470 0.098 0.000 0.272 443 S C -2.848 171.671 174.600 -0.135 0.000 1.149 443 S CA -1.199 56.832 58.200 -0.281 0.000 0.888 443 S CB 1.529 64.601 63.200 -0.213 0.000 1.110 443 S HN 0.336 nan 8.310 nan 0.000 0.463 444 P HA 0.359 nan 4.420 nan 0.000 0.266 444 P C 0.339 177.615 177.300 -0.040 0.000 1.215 444 P CA 0.577 63.645 63.100 -0.054 0.000 0.763 444 P CB 0.439 32.117 31.700 -0.037 0.000 0.806 445 E N 1.737 121.916 120.200 -0.036 0.000 3.201 445 E HA -0.122 4.287 4.350 0.098 0.000 0.165 445 E C -0.663 175.925 176.600 -0.019 0.000 0.853 445 E CA -0.527 55.860 56.400 -0.023 0.000 2.798 445 E CB -1.023 28.668 29.700 -0.016 0.000 1.514 445 E HN 0.426 nan 8.360 nan 0.000 0.765 446 N N 1.822 120.514 118.700 -0.014 0.000 2.470 446 N HA -0.140 4.659 4.740 0.098 0.000 0.292 446 N C -2.527 172.967 175.510 -0.027 0.000 1.531 446 N CA 0.847 53.887 53.050 -0.017 0.000 0.780 446 N CB -0.190 38.280 38.487 -0.027 0.000 0.975 446 N HN 0.118 nan 8.380 nan 0.000 0.466 447 P HA 0.298 nan 4.420 nan 0.000 0.196 447 P C -0.805 176.473 177.300 -0.037 0.000 1.130 447 P CA 0.971 64.059 63.100 -0.020 0.000 0.860 447 P CB 0.438 32.135 31.700 -0.005 0.000 0.705 448 A N -1.715 121.096 122.820 -0.015 0.000 2.472 448 A HA 0.490 4.869 4.320 0.098 0.000 0.312 448 A C -1.982 175.622 177.584 0.034 0.000 1.023 448 A CA -0.411 51.617 52.037 -0.015 0.000 0.938 448 A CB -0.345 18.645 19.000 -0.017 0.000 1.176 448 A HN 0.153 nan 8.150 nan 0.000 0.366 449 L N 2.191 123.466 121.223 0.087 0.000 2.322 449 L HA 0.847 5.246 4.340 0.098 0.000 0.281 449 L C 0.581 177.512 176.870 0.100 0.000 1.014 449 L CA 0.153 55.065 54.840 0.120 0.000 0.815 449 L CB 1.675 43.872 42.059 0.230 0.000 1.247 449 L HN 1.271 nan 8.230 nan 0.000 0.421 450 A N 4.830 127.686 122.820 0.060 0.000 2.362 450 A HA 0.629 5.008 4.320 0.098 0.000 0.276 450 A C -0.546 177.062 177.584 0.039 0.000 1.153 450 A CA -0.082 51.981 52.037 0.043 0.000 0.813 450 A CB 0.194 19.209 19.000 0.024 0.000 1.081 450 A HN 0.909 nan 8.150 nan 0.000 0.507 451 V N -0.750 119.187 119.914 0.038 0.000 3.078 451 V HA 0.940 5.119 4.120 0.098 0.000 0.311 451 V C 0.011 176.110 176.094 0.008 0.000 1.138 451 V CA -0.552 61.762 62.300 0.023 0.000 1.007 451 V CB 1.382 33.228 31.823 0.040 0.000 1.045 451 V HN 1.603 nan 8.190 nan 0.000 0.432 452 A N 3.090 125.909 122.820 -0.003 0.000 2.301 452 A HA 0.902 5.281 4.320 0.098 0.000 0.312 452 A C -0.558 177.015 177.584 -0.018 0.000 1.182 452 A CA -0.616 51.416 52.037 -0.008 0.000 0.826 452 A CB 0.459 19.456 19.000 -0.006 0.000 1.134 452 A HN 0.935 nan 8.150 nan 0.000 0.501 453 I N 2.435 122.981 120.570 -0.039 0.000 2.411 453 I HA 0.234 4.463 4.170 0.098 0.000 0.284 453 I C -0.134 175.945 176.117 -0.063 0.000 1.012 453 I CA -0.212 61.028 61.300 -0.100 0.000 1.119 453 I CB 1.756 39.580 38.000 -0.294 0.000 1.261 453 I HN 0.575 nan 8.210 nan 0.000 0.448 454 K N 4.976 125.397 120.400 0.036 0.000 2.258 454 K HA 0.412 4.791 4.320 0.098 0.000 0.284 454 K C 0.349 177.115 176.600 0.276 0.000 1.051 454 K CA -0.363 56.029 56.287 0.176 0.000 0.923 454 K CB 1.208 33.853 32.500 0.243 0.000 1.046 454 K HN 0.685 nan 8.250 nan 0.000 0.474 455 T N -1.776 112.884 114.554 0.177 0.000 2.889 455 T HA 0.478 4.887 4.350 0.098 0.000 0.278 455 T C -0.498 174.147 174.700 -0.091 0.000 0.995 455 T CA -0.804 61.377 62.100 0.136 0.000 0.966 455 T CB 1.500 70.434 68.868 0.110 0.000 1.237 455 T HN 0.629 nan 8.240 nan 0.000 0.591 456 C N 1.342 120.561 119.300 -0.136 0.000 2.982 456 C HA 0.468 4.987 4.460 0.098 0.000 0.372 456 C C 1.239 176.171 174.990 -0.097 0.000 1.061 456 C CA -0.747 58.068 59.018 -0.339 0.000 1.309 456 C CB -0.387 26.843 27.740 -0.851 0.000 1.766 456 C HN 1.051 nan 8.230 nan 0.000 0.504 457 K N 1.788 122.171 120.400 -0.029 0.000 2.009 457 K HA -0.075 4.304 4.320 0.098 0.000 0.210 457 K C 1.175 177.774 176.600 -0.001 0.000 1.049 457 K CA 1.479 57.768 56.287 0.005 0.000 0.929 457 K CB 0.059 32.565 32.500 0.010 0.000 0.714 457 K HN 0.659 nan 8.250 nan 0.000 0.440 458 N N 0.233 118.933 118.700 0.001 0.000 2.279 458 N HA 0.050 4.849 4.740 0.098 0.000 0.226 458 N C 0.159 175.679 175.510 0.017 0.000 1.126 458 N CA -0.061 52.996 53.050 0.012 0.000 0.846 458 N CB 0.344 38.842 38.487 0.019 0.000 1.050 458 N HN 0.128 nan 8.380 nan 0.000 0.502 459 C N 0.248 119.537 119.300 -0.018 0.000 2.479 459 C HA -0.049 4.470 4.460 0.098 0.000 0.292 459 C C 2.656 177.645 174.990 -0.001 0.000 1.497 459 C CA 0.709 59.715 59.018 -0.021 0.000 1.714 459 C CB -1.777 25.910 27.740 -0.089 0.000 1.610 459 C HN 0.459 nan 8.230 nan 0.000 0.589 460 T N 0.248 114.803 114.554 0.002 0.000 2.708 460 T HA -0.078 4.331 4.350 0.098 0.000 0.266 460 T C 1.089 175.796 174.700 0.011 0.000 1.037 460 T CA 1.455 63.557 62.100 0.003 0.000 1.146 460 T CB -0.011 68.859 68.868 0.003 0.000 0.865 460 T HN 0.512 nan 8.240 nan 0.000 0.435 461 S N 1.082 116.795 115.700 0.021 0.000 2.600 461 S HA 0.126 4.655 4.470 0.098 0.000 0.265 461 S C 0.787 175.408 174.600 0.035 0.000 1.325 461 S CA -0.507 57.709 58.200 0.027 0.000 1.002 461 S CB 1.028 64.248 63.200 0.033 0.000 0.921 461 S HN 0.452 nan 8.310 nan 0.000 0.554 462 D N 0.477 120.896 120.400 0.033 0.000 2.301 462 D HA -0.000 4.699 4.640 0.098 0.000 0.206 462 D C 1.930 178.259 176.300 0.047 0.000 0.979 462 D CA 0.826 54.847 54.000 0.034 0.000 0.874 462 D CB -0.026 40.787 40.800 0.023 0.000 0.968 462 D HN 0.478 nan 8.370 nan 0.000 0.510 463 S N -0.613 115.119 115.700 0.054 0.000 2.368 463 S HA -0.104 4.425 4.470 0.098 0.000 0.224 463 S C 2.228 176.893 174.600 0.109 0.000 1.029 463 S CA 0.967 59.208 58.200 0.068 0.000 0.988 463 S CB -0.659 62.577 63.200 0.059 0.000 0.838 463 S HN 0.099 nan 8.310 nan 0.000 0.462 464 V N 2.551 122.541 119.914 0.127 0.000 2.427 464 V HA -0.121 4.058 4.120 0.098 0.000 0.248 464 V C 2.823 179.034 176.094 0.195 0.000 1.051 464 V CA 1.989 64.420 62.300 0.217 0.000 1.048 464 V CB -0.915 31.020 31.823 0.187 0.000 0.666 464 V HN 0.470 nan 8.190 nan 0.000 0.456 465 R N 0.230 120.799 120.500 0.116 0.000 2.081 465 R HA -0.226 4.173 4.340 0.098 0.000 0.235 465 R C 2.376 178.726 176.300 0.085 0.000 1.131 465 R CA 2.106 58.268 56.100 0.103 0.000 0.960 465 R CB -0.221 30.119 30.300 0.068 0.000 0.856 465 R HN 0.657 nan 8.270 nan 0.000 0.436 466 E N 0.179 120.416 120.200 0.061 0.000 2.208 466 E HA -0.147 4.262 4.350 0.098 0.000 0.193 466 E C 1.607 178.218 176.600 0.018 0.000 0.988 466 E CA 0.849 57.266 56.400 0.028 0.000 0.828 466 E CB 0.244 29.962 29.700 0.029 0.000 0.763 466 E HN 0.296 nan 8.360 nan 0.000 0.478 467 K N -0.186 120.258 120.400 0.072 0.000 2.062 467 K HA -0.121 4.258 4.320 0.098 0.000 0.205 467 K C 1.980 178.487 176.600 -0.155 0.000 1.051 467 K CA 1.066 57.416 56.287 0.104 0.000 0.941 467 K CB -0.225 32.496 32.500 0.368 0.000 0.719 467 K HN 0.118 nan 8.250 nan 0.000 0.440 468 F N 1.771 121.359 119.950 -0.604 0.000 2.146 468 F HA -0.105 4.482 4.527 0.099 0.000 0.298 468 F C 1.699 177.226 175.800 -0.455 0.000 1.096 468 F CA 1.239 58.639 58.000 -1.000 0.000 1.275 468 F CB -0.114 38.420 39.000 -0.776 0.000 1.008 468 F HN -0.110 nan 8.300 nan 0.000 0.480 469 L N -0.171 120.865 121.223 -0.312 0.000 2.240 469 L HA -0.120 4.279 4.340 0.098 0.000 0.211 469 L C 2.351 179.058 176.870 -0.272 0.000 1.106 469 L CA 0.896 55.544 54.840 -0.321 0.000 0.793 469 L CB -0.652 41.325 42.059 -0.138 0.000 0.927 469 L HN 0.184 nan 8.230 nan 0.000 0.446 470 Q N 1.001 120.684 119.800 -0.195 0.000 2.234 470 Q HA -0.249 4.150 4.340 0.098 0.000 0.206 470 Q C 1.784 177.683 176.000 -0.168 0.000 0.980 470 Q CA 1.701 57.419 55.803 -0.141 0.000 0.869 470 Q CB -0.060 28.640 28.738 -0.063 0.000 0.912 470 Q HN 0.473 nan 8.270 nan 0.000 0.436 471 E N -0.551 119.506 120.200 -0.238 0.000 2.106 471 E HA -0.149 4.260 4.350 0.098 0.000 0.192 471 E C 1.874 178.307 176.600 -0.278 0.000 0.984 471 E CA 0.900 57.164 56.400 -0.227 0.000 0.806 471 E CB -0.218 29.318 29.700 -0.274 0.000 0.750 471 E HN 0.530 nan 8.360 nan 0.000 0.458 472 A N 1.145 123.753 122.820 -0.352 0.000 1.877 472 A HA -0.173 4.206 4.320 0.098 0.000 0.216 472 A C 2.084 179.476 177.584 -0.319 0.000 1.186 472 A CA 0.978 52.819 52.037 -0.326 0.000 0.620 472 A CB -0.485 18.319 19.000 -0.326 0.000 0.822 472 A HN 0.124 nan 8.150 nan 0.000 0.443 473 L N 0.166 121.214 121.223 -0.291 0.000 2.081 473 L HA -0.159 4.240 4.340 0.098 0.000 0.212 473 L C 2.692 179.374 176.870 -0.314 0.000 1.080 473 L CA 2.451 57.118 54.840 -0.288 0.000 0.754 473 L CB -1.570 40.362 42.059 -0.212 0.000 0.893 473 L HN 0.426 nan 8.230 nan 0.000 0.433 474 T N -1.092 113.303 114.554 -0.264 0.000 2.708 474 T HA -0.189 4.220 4.350 0.098 0.000 0.266 474 T C 1.921 176.348 174.700 -0.456 0.000 1.037 474 T CA 1.332 63.265 62.100 -0.279 0.000 1.146 474 T CB -0.110 68.706 68.868 -0.087 0.000 0.865 474 T HN 0.135 nan 8.240 nan 0.000 0.435 475 M N 0.928 120.299 119.600 -0.382 0.000 2.229 475 M HA 0.058 4.597 4.480 0.098 0.000 0.264 475 M C 2.260 178.352 176.300 -0.348 0.000 1.063 475 M CA 1.114 56.203 55.300 -0.353 0.000 1.114 475 M CB -1.148 31.268 32.600 -0.306 0.000 1.387 475 M HN 0.188 nan 8.290 nan 0.000 0.420 476 R N 0.763 121.023 120.500 -0.401 0.000 2.159 476 R HA -0.181 4.218 4.340 0.098 0.000 0.237 476 R C 1.856 177.906 176.300 -0.417 0.000 1.131 476 R CA 1.425 57.282 56.100 -0.405 0.000 0.982 476 R CB -0.085 29.891 30.300 -0.539 0.000 0.868 476 R HN 0.505 nan 8.270 nan 0.000 0.453 477 Q N -0.785 118.613 119.800 -0.670 0.000 2.364 477 Q HA -0.058 4.341 4.340 0.098 0.000 0.207 477 Q C -0.386 175.166 176.000 -0.748 0.000 0.970 477 Q CA 0.752 56.057 55.803 -0.830 0.000 0.888 477 Q CB 0.138 28.164 28.738 -1.187 0.000 0.951 477 Q HN 0.222 nan 8.270 nan 0.000 0.469 478 F N -0.342 119.558 119.950 -0.083 0.000 2.495 478 F HA 0.338 4.926 4.527 0.101 0.000 0.327 478 F C -0.265 175.550 175.800 0.025 0.000 1.103 478 F CA -1.437 56.603 58.000 0.066 0.000 0.949 478 F CB 1.520 40.548 39.000 0.046 0.000 1.142 478 F HN -0.253 nan 8.300 nan 0.000 0.457 479 D N 2.022 122.573 120.400 0.252 0.000 2.363 479 D HA 0.166 4.865 4.640 0.098 0.000 0.258 479 D C -1.488 174.718 176.300 -0.157 0.000 1.259 479 D CA -0.110 53.916 54.000 0.043 0.000 0.921 479 D CB 0.327 41.166 40.800 0.064 0.000 1.201 479 D HN 0.589 nan 8.370 nan 0.000 0.524 480 H N 2.843 121.717 119.070 -0.326 0.000 2.954 480 H HA 0.285 4.893 4.556 0.086 0.000 0.361 480 H C -2.162 172.991 175.328 -0.291 0.000 1.122 480 H CA -1.598 54.172 56.048 -0.463 0.000 1.217 480 H CB 2.578 31.884 29.762 -0.759 0.000 1.776 480 H HN 0.075 nan 8.280 nan 0.000 0.533 481 P HA -0.100 nan 4.420 nan 0.000 0.218 481 P C 0.457 177.489 177.300 -0.448 0.000 1.148 481 P CA 1.290 64.069 63.100 -0.535 0.000 0.822 481 P CB 0.233 31.496 31.700 -0.729 0.000 0.784 482 H N -1.501 117.643 119.070 0.124 0.000 2.488 482 H HA 0.369 4.981 4.556 0.094 0.000 0.294 482 H C 0.396 175.791 175.328 0.112 0.000 1.088 482 H CA -0.147 55.986 56.048 0.142 0.000 1.086 482 H CB 0.055 29.902 29.762 0.141 0.000 1.569 482 H HN 0.209 nan 8.280 nan 0.000 0.548 483 I N 0.559 121.222 120.570 0.154 0.000 2.533 483 I HA 0.105 4.334 4.170 0.098 0.000 0.290 483 I C 0.149 176.294 176.117 0.047 0.000 1.056 483 I CA -1.024 60.339 61.300 0.104 0.000 1.057 483 I CB 3.296 41.340 38.000 0.073 0.000 1.240 483 I HN -0.192 nan 8.210 nan 0.000 0.423 484 V N 5.644 125.584 119.914 0.044 0.000 2.673 484 V HA 0.025 4.204 4.120 0.098 0.000 0.303 484 V C 0.218 176.291 176.094 -0.034 0.000 1.046 484 V CA 0.515 62.817 62.300 0.003 0.000 1.126 484 V CB 0.985 32.816 31.823 0.013 0.000 0.934 484 V HN 0.638 nan 8.190 nan 0.000 0.487 485 K N 4.516 124.894 120.400 -0.036 0.000 2.143 485 K HA 0.496 4.875 4.320 0.098 0.000 0.272 485 K C -0.634 175.938 176.600 -0.046 0.000 1.001 485 K CA -0.517 55.747 56.287 -0.039 0.000 0.915 485 K CB 1.390 33.868 32.500 -0.036 0.000 1.047 485 K HN 0.642 nan 8.250 nan 0.000 0.458 486 L N 4.812 126.008 121.223 -0.045 0.000 2.367 486 L HA 0.249 4.648 4.340 0.098 0.000 0.275 486 L C 0.155 177.046 176.870 0.035 0.000 1.129 486 L CA 0.676 55.496 54.840 -0.033 0.000 0.839 486 L CB 0.376 42.384 42.059 -0.086 0.000 1.133 486 L HN 0.835 nan 8.230 nan 0.000 0.453 487 I N 3.345 123.911 120.570 -0.006 0.000 2.685 487 I HA 0.385 4.614 4.170 0.098 0.000 0.251 487 I C 1.167 177.273 176.117 -0.018 0.000 1.102 487 I CA 0.745 62.005 61.300 -0.067 0.000 1.442 487 I CB -0.032 37.870 38.000 -0.163 0.000 1.194 487 I HN 0.806 nan 8.210 nan 0.000 0.448 488 G N -0.093 108.721 108.800 0.024 0.000 2.428 488 G HA2 0.494 4.513 3.960 0.098 0.000 0.304 488 G HA3 0.494 4.513 3.960 0.098 0.000 0.304 488 G C -1.704 173.236 174.900 0.066 0.000 1.303 488 G CA -0.010 45.151 45.100 0.101 0.000 0.825 488 G HN 0.043 nan 8.290 nan 0.000 0.484 489 V N -2.258 117.704 119.914 0.079 0.000 2.962 489 V HA 0.856 5.035 4.120 0.098 0.000 0.313 489 V C -0.610 175.538 176.094 0.089 0.000 1.099 489 V CA -1.137 61.206 62.300 0.071 0.000 0.971 489 V CB 1.867 33.698 31.823 0.014 0.000 1.028 489 V HN 0.788 nan 8.190 nan 0.000 0.430 490 I N 3.069 123.708 120.570 0.115 0.000 2.411 490 I HA 0.392 4.621 4.170 0.098 0.000 0.284 490 I C 0.902 177.025 176.117 0.010 0.000 1.012 490 I CA -0.235 61.095 61.300 0.050 0.000 1.119 490 I CB 2.199 40.212 38.000 0.022 0.000 1.261 490 I HN 0.923 nan 8.210 nan 0.000 0.448 491 T N 0.549 115.099 114.554 -0.008 0.000 3.145 491 T HA 0.172 4.581 4.350 0.098 0.000 0.255 491 T C 0.434 175.114 174.700 -0.032 0.000 1.039 491 T CA -0.415 61.682 62.100 -0.004 0.000 0.928 491 T CB -0.255 68.614 68.868 0.001 0.000 1.029 491 T HN 0.654 nan 8.240 nan 0.000 0.554 492 E N 1.296 121.452 120.200 -0.074 0.000 2.232 492 E HA 0.346 4.755 4.350 0.098 0.000 0.265 492 E C -1.135 175.381 176.600 -0.141 0.000 1.001 492 E CA -1.001 55.344 56.400 -0.093 0.000 0.870 492 E CB 0.755 30.395 29.700 -0.099 0.000 1.175 492 E HN 0.197 nan 8.360 nan 0.000 0.407 493 N N 1.988 120.616 118.700 -0.120 0.000 2.497 493 N HA 0.170 4.969 4.740 0.098 0.000 0.271 493 N C -2.183 173.206 175.510 -0.201 0.000 1.142 493 N CA -0.998 51.972 53.050 -0.132 0.000 0.965 493 N CB 0.461 38.903 38.487 -0.074 0.000 1.077 493 N HN 0.390 nan 8.380 nan 0.000 0.462 494 P HA 0.090 nan 4.420 nan 0.000 0.281 494 P C -0.630 176.468 177.300 -0.338 0.000 1.252 494 P CA -0.323 62.653 63.100 -0.206 0.000 0.778 494 P CB 0.791 32.464 31.700 -0.045 0.000 0.895 495 V N 4.188 124.052 119.914 -0.083 0.000 2.585 495 V HA 0.038 4.217 4.120 0.098 0.000 0.296 495 V C 0.029 176.360 176.094 0.395 0.000 1.035 495 V CA 0.301 62.645 62.300 0.073 0.000 1.084 495 V CB -0.509 31.419 31.823 0.175 0.000 0.953 495 V HN 0.551 nan 8.190 nan 0.000 0.483 496 W N 4.701 126.124 121.300 0.206 0.000 2.819 496 W HA 0.668 5.387 4.660 0.098 0.000 0.337 496 W C -0.466 176.146 176.519 0.155 0.000 1.077 496 W CA -1.580 55.901 57.345 0.226 0.000 1.226 496 W CB 1.365 30.901 29.460 0.127 0.000 1.419 496 W HN 0.315 nan 8.180 nan 0.000 0.502 497 I N 5.217 125.988 120.570 0.334 0.000 2.378 497 I HA 0.310 4.539 4.170 0.098 0.000 0.291 497 I C -0.283 175.876 176.117 0.069 0.000 0.992 497 I CA -0.929 60.409 61.300 0.063 0.000 1.154 497 I CB 1.257 39.137 38.000 -0.201 0.000 1.315 497 I HN 0.007 nan 8.210 nan 0.000 0.448 498 I N 6.750 127.347 120.570 0.045 0.000 2.328 498 I HA 0.386 4.615 4.170 0.098 0.000 0.287 498 I C -0.040 176.064 176.117 -0.022 0.000 1.012 498 I CA -0.389 60.924 61.300 0.022 0.000 1.195 498 I CB 0.980 38.999 38.000 0.031 0.000 1.350 498 I HN 0.467 nan 8.210 nan 0.000 0.464 499 M N 4.455 124.040 119.600 -0.026 0.000 2.573 499 M HA 0.345 4.884 4.480 0.098 0.000 0.309 499 M C 0.523 176.805 176.300 -0.030 0.000 1.202 499 M CA -0.683 54.595 55.300 -0.036 0.000 0.975 499 M CB 1.316 33.896 32.600 -0.035 0.000 1.600 499 M HN 0.550 nan 8.290 nan 0.000 0.479 500 E N 1.137 121.317 120.200 -0.033 0.000 2.398 500 E HA 0.253 4.662 4.350 0.098 0.000 0.263 500 E C -1.381 175.210 176.600 -0.015 0.000 1.046 500 E CA -0.473 55.912 56.400 -0.025 0.000 0.908 500 E CB 0.922 30.604 29.700 -0.030 0.000 0.963 500 E HN 0.491 nan 8.360 nan 0.000 0.431 501 L N 3.289 124.507 121.223 -0.009 0.000 2.326 501 L HA 0.228 4.627 4.340 0.098 0.000 0.278 501 L C -1.059 175.802 176.870 -0.015 0.000 1.092 501 L CA -0.313 54.522 54.840 -0.008 0.000 0.810 501 L CB 1.026 43.085 42.059 -0.001 0.000 1.153 501 L HN 0.717 nan 8.230 nan 0.000 0.439 502 C N 3.468 122.756 119.300 -0.021 0.000 2.176 502 C HA 0.246 4.765 4.460 0.098 0.000 0.329 502 C C 1.882 176.845 174.990 -0.044 0.000 1.113 502 C CA -0.016 58.980 59.018 -0.037 0.000 1.562 502 C CB -0.410 27.304 27.740 -0.043 0.000 2.040 502 C HN 0.990 nan 8.230 nan 0.000 0.460 503 T N 0.601 115.130 114.554 -0.041 0.000 2.803 503 T HA -0.127 4.282 4.350 0.098 0.000 0.269 503 T C 1.298 175.974 174.700 -0.041 0.000 1.052 503 T CA 1.480 63.562 62.100 -0.030 0.000 1.136 503 T CB -0.187 68.669 68.868 -0.019 0.000 0.864 503 T HN 0.669 nan 8.240 nan 0.000 0.467 504 L N 0.473 121.642 121.223 -0.091 0.000 2.558 504 L HA 0.383 4.781 4.340 0.098 0.000 0.225 504 L C 1.728 178.536 176.870 -0.104 0.000 1.128 504 L CA 0.262 55.028 54.840 -0.124 0.000 0.868 504 L CB -0.706 41.174 42.059 -0.299 0.000 1.006 504 L HN 0.767 nan 8.230 nan 0.000 0.454 505 G N 0.468 109.216 108.800 -0.086 0.000 2.482 505 G HA2 -0.197 3.822 3.960 0.098 0.000 0.214 505 G HA3 -0.197 3.822 3.960 0.098 0.000 0.214 505 G C -0.615 174.256 174.900 -0.048 0.000 1.271 505 G CA -0.675 44.402 45.100 -0.039 0.000 0.944 505 G HN 0.263 nan 8.290 nan 0.000 0.568 506 E N 0.041 120.240 120.200 -0.002 0.000 2.366 506 E HA 0.438 4.847 4.350 0.098 0.000 0.266 506 E C 1.384 177.999 176.600 0.024 0.000 1.051 506 E CA -0.362 56.043 56.400 0.008 0.000 0.884 506 E CB 1.418 31.137 29.700 0.031 0.000 1.006 506 E HN 0.582 nan 8.360 nan 0.000 0.417 507 L N 3.116 124.342 121.223 0.004 0.000 2.046 507 L HA -0.164 4.235 4.340 0.098 0.000 0.208 507 L C 2.025 178.962 176.870 0.110 0.000 1.077 507 L CA 1.846 56.697 54.840 0.017 0.000 0.747 507 L CB -0.226 41.813 42.059 -0.034 0.000 0.896 507 L HN 0.499 nan 8.230 nan 0.000 0.432 508 R N -1.061 119.496 120.500 0.096 0.000 2.083 508 R HA -0.134 4.265 4.340 0.098 0.000 0.237 508 R C 2.253 178.622 176.300 0.116 0.000 1.137 508 R CA 1.708 57.873 56.100 0.108 0.000 0.951 508 R CB -0.536 29.827 30.300 0.104 0.000 0.851 508 R HN 0.402 nan 8.270 nan 0.000 0.434 509 S N 0.524 116.295 115.700 0.118 0.000 2.382 509 S HA -0.143 4.386 4.470 0.098 0.000 0.228 509 S C 1.516 176.207 174.600 0.152 0.000 1.027 509 S CA 1.052 59.322 58.200 0.116 0.000 0.991 509 S CB -0.312 62.951 63.200 0.105 0.000 0.823 509 S HN 0.254 nan 8.310 nan 0.000 0.469 510 F N 2.410 122.373 119.950 0.023 0.000 2.102 510 F HA -0.020 4.565 4.527 0.097 0.000 0.298 510 F C 1.778 177.618 175.800 0.066 0.000 1.105 510 F CA 1.144 59.161 58.000 0.029 0.000 1.239 510 F CB -0.417 38.577 39.000 -0.010 0.000 0.991 510 F HN 0.092 nan 8.300 nan 0.000 0.474 511 L N -0.491 120.795 121.223 0.105 0.000 2.141 511 L HA -0.207 4.192 4.340 0.098 0.000 0.209 511 L C 2.391 179.302 176.870 0.069 0.000 1.094 511 L CA 1.235 56.142 54.840 0.112 0.000 0.763 511 L CB -0.819 41.343 42.059 0.172 0.000 0.908 511 L HN 0.201 nan 8.230 nan 0.000 0.437 512 Q N -0.611 119.211 119.800 0.036 0.000 2.079 512 Q HA -0.137 4.262 4.340 0.098 0.000 0.200 512 Q C 2.361 178.335 176.000 -0.043 0.000 0.974 512 Q CA 1.295 57.097 55.803 -0.001 0.000 0.840 512 Q CB -0.031 28.724 28.738 0.029 0.000 0.898 512 Q HN 0.327 nan 8.270 nan 0.000 0.430 513 V N 0.578 120.463 119.914 -0.049 0.000 2.346 513 V HA -0.144 4.035 4.120 0.098 0.000 0.244 513 V C 1.523 177.551 176.094 -0.110 0.000 1.037 513 V CA 1.444 63.710 62.300 -0.056 0.000 1.029 513 V CB -0.239 31.568 31.823 -0.027 0.000 0.663 513 V HN 0.217 nan 8.190 nan 0.000 0.454 514 R N 0.148 120.498 120.500 -0.251 0.000 2.752 514 R HA 0.103 4.502 4.340 0.098 0.000 0.279 514 R C 1.721 177.891 176.300 -0.217 0.000 1.212 514 R CA -0.149 55.786 56.100 -0.275 0.000 1.169 514 R CB -0.166 29.797 30.300 -0.563 0.000 1.286 514 R HN 0.422 nan 8.270 nan 0.000 0.564 515 K N -0.067 120.183 120.400 -0.250 0.000 2.218 515 K HA -0.176 4.203 4.320 0.098 0.000 0.205 515 K C 0.371 176.599 176.600 -0.620 0.000 1.046 515 K CA 1.545 57.477 56.287 -0.592 0.000 0.933 515 K CB 0.153 32.282 32.500 -0.618 0.000 0.728 515 K HN 0.253 nan 8.250 nan 0.000 0.454 516 Y N -1.050 119.131 120.300 -0.198 0.000 2.584 516 Y HA 0.130 4.740 4.550 0.099 0.000 0.254 516 Y C 0.767 176.616 175.900 -0.085 0.000 1.177 516 Y CA -0.208 57.813 58.100 -0.132 0.000 1.216 516 Y CB 1.127 39.523 38.460 -0.107 0.000 1.172 516 Y HN 0.047 nan 8.280 nan 0.000 0.529 517 S N -1.157 114.557 115.700 0.023 0.000 2.900 517 S HA 0.364 4.893 4.470 0.098 0.000 0.253 517 S C -0.348 174.260 174.600 0.014 0.000 1.029 517 S CA -0.323 57.891 58.200 0.022 0.000 1.096 517 S CB -0.118 63.092 63.200 0.018 0.000 1.067 517 S HN 0.089 nan 8.310 nan 0.000 0.610 518 L N 3.682 124.910 121.223 0.008 0.000 2.316 518 L HA 0.494 4.893 4.340 0.098 0.000 0.280 518 L C -0.876 176.021 176.870 0.045 0.000 1.006 518 L CA -0.835 54.036 54.840 0.052 0.000 0.836 518 L CB 1.145 43.276 42.059 0.120 0.000 1.221 518 L HN 0.164 nan 8.230 nan 0.000 0.418 519 D N 1.837 122.246 120.400 0.015 0.000 2.357 519 D HA 0.034 4.733 4.640 0.098 0.000 0.242 519 D C 1.025 177.309 176.300 -0.026 0.000 1.153 519 D CA -0.668 53.330 54.000 -0.004 0.000 0.918 519 D CB 1.050 41.842 40.800 -0.013 0.000 1.181 519 D HN 0.283 nan 8.370 nan 0.000 0.435 520 L N 1.054 122.258 121.223 -0.032 0.000 2.129 520 L HA -0.152 4.247 4.340 0.098 0.000 0.212 520 L C 2.049 178.866 176.870 -0.089 0.000 1.087 520 L CA 2.329 57.134 54.840 -0.059 0.000 0.757 520 L CB -1.091 40.938 42.059 -0.050 0.000 0.896 520 L HN 0.569 nan 8.230 nan 0.000 0.434 521 A N -1.464 121.308 122.820 -0.081 0.000 1.978 521 A HA -0.195 4.184 4.320 0.098 0.000 0.220 521 A C 2.399 179.885 177.584 -0.164 0.000 1.170 521 A CA 2.038 54.016 52.037 -0.099 0.000 0.636 521 A CB -0.836 18.121 19.000 -0.073 0.000 0.810 521 A HN 0.568 nan 8.150 nan 0.000 0.448 522 S N -0.410 115.169 115.700 -0.203 0.000 2.414 522 S HA 0.033 4.562 4.470 0.098 0.000 0.227 522 S C 1.747 175.892 174.600 -0.758 0.000 1.022 522 S CA 1.067 59.022 58.200 -0.409 0.000 0.958 522 S CB -0.345 62.700 63.200 -0.258 0.000 0.797 522 S HN 0.541 nan 8.310 nan 0.000 0.493 523 L N 1.103 122.088 121.223 -0.396 0.000 2.093 523 L HA -0.045 4.354 4.340 0.098 0.000 0.208 523 L C 2.086 178.860 176.870 -0.159 0.000 1.085 523 L CA 1.092 55.787 54.840 -0.242 0.000 0.755 523 L CB -0.708 41.255 42.059 -0.159 0.000 0.904 523 L HN 0.286 nan 8.230 nan 0.000 0.435 524 I N -0.428 120.054 120.570 -0.146 0.000 2.315 524 I HA -0.267 3.962 4.170 0.098 0.000 0.248 524 I C 2.538 178.643 176.117 -0.019 0.000 1.117 524 I CA 0.824 62.090 61.300 -0.056 0.000 1.404 524 I CB -0.256 37.711 38.000 -0.055 0.000 1.071 524 I HN 0.208 nan 8.210 nan 0.000 0.419 525 L N 0.646 121.790 121.223 -0.131 0.000 2.012 525 L HA -0.260 4.139 4.340 0.098 0.000 0.210 525 L C 2.498 179.416 176.870 0.079 0.000 1.073 525 L CA 2.110 56.913 54.840 -0.061 0.000 0.748 525 L CB -0.827 41.131 42.059 -0.170 0.000 0.891 525 L HN 0.125 nan 8.230 nan 0.000 0.431 526 Y N -0.110 120.237 120.300 0.079 0.000 2.128 526 Y HA -0.162 4.445 4.550 0.095 0.000 0.284 526 Y C 2.633 178.589 175.900 0.093 0.000 1.154 526 Y CA 0.880 59.018 58.100 0.064 0.000 1.149 526 Y CB -1.736 36.763 38.460 0.064 0.000 0.976 526 Y HN 0.294 nan 8.280 nan 0.000 0.505 527 A N -0.531 122.451 122.820 0.269 0.000 1.908 527 A HA -0.267 4.112 4.320 0.098 0.000 0.218 527 A C 2.195 180.002 177.584 0.371 0.000 1.181 527 A CA 1.794 54.002 52.037 0.286 0.000 0.627 527 A CB -1.457 17.635 19.000 0.152 0.000 0.818 527 A HN 0.555 nan 8.150 nan 0.000 0.445 528 Y N 0.504 120.892 120.300 0.147 0.000 2.114 528 Y HA -0.267 4.317 4.550 0.055 0.000 0.284 528 Y C 2.559 178.468 175.900 0.015 0.000 1.143 528 Y CA 2.370 60.525 58.100 0.092 0.000 1.135 528 Y CB -0.591 37.893 38.460 0.039 0.000 0.980 528 Y HN 0.439 nan 8.280 nan 0.000 0.499 529 Q N 0.127 119.876 119.800 -0.084 0.000 2.045 529 Q HA -0.245 4.154 4.340 0.098 0.000 0.206 529 Q C 2.323 178.108 176.000 -0.359 0.000 0.991 529 Q CA 2.417 57.946 55.803 -0.457 0.000 0.851 529 Q CB -0.454 27.913 28.738 -0.617 0.000 0.911 529 Q HN 0.537 nan 8.270 nan 0.000 0.418 530 L N 0.634 121.781 121.223 -0.127 0.000 2.079 530 L HA -0.226 4.173 4.340 0.098 0.000 0.210 530 L C 2.674 179.349 176.870 -0.325 0.000 1.081 530 L CA 1.442 56.226 54.840 -0.094 0.000 0.752 530 L CB -0.644 41.504 42.059 0.149 0.000 0.896 530 L HN 0.303 nan 8.230 nan 0.000 0.433 531 S N -1.324 114.167 115.700 -0.349 0.000 2.402 531 S HA -0.177 4.352 4.470 0.098 0.000 0.229 531 S C 2.075 176.404 174.600 -0.451 0.000 1.021 531 S CA 1.240 59.102 58.200 -0.563 0.000 0.974 531 S CB -0.943 62.104 63.200 -0.254 0.000 0.800 531 S HN 0.597 nan 8.310 nan 0.000 0.484 532 T N 0.608 114.914 114.554 -0.412 0.000 2.708 532 T HA 0.098 4.507 4.350 0.098 0.000 0.266 532 T C 2.046 176.589 174.700 -0.262 0.000 1.037 532 T CA 1.177 63.122 62.100 -0.259 0.000 1.146 532 T CB -1.024 67.741 68.868 -0.172 0.000 0.865 532 T HN 0.547 nan 8.240 nan 0.000 0.435 533 A N 1.553 124.164 122.820 -0.348 0.000 1.908 533 A HA 0.151 4.530 4.320 0.098 0.000 0.218 533 A C 2.454 179.737 177.584 -0.503 0.000 1.181 533 A CA 1.457 53.129 52.037 -0.608 0.000 0.627 533 A CB -0.911 17.908 19.000 -0.302 0.000 0.818 533 A HN 0.559 nan 8.150 nan 0.000 0.445 534 L N -1.114 119.728 121.223 -0.635 0.000 2.240 534 L HA -0.066 4.332 4.340 0.098 0.000 0.211 534 L C 2.991 179.402 176.870 -0.766 0.000 1.106 534 L CA 0.708 54.978 54.840 -0.951 0.000 0.793 534 L CB -0.380 40.584 42.059 -1.827 0.000 0.927 534 L HN 0.420 nan 8.230 nan 0.000 0.446 535 A N -0.513 122.027 122.820 -0.467 0.000 1.930 535 A HA -0.277 4.102 4.320 0.098 0.000 0.217 535 A C 2.170 179.718 177.584 -0.060 0.000 1.175 535 A CA 1.415 53.375 52.037 -0.129 0.000 0.627 535 A CB -0.778 18.197 19.000 -0.042 0.000 0.815 535 A HN 0.484 nan 8.150 nan 0.000 0.443 536 Y N 0.577 120.734 120.300 -0.239 0.000 2.114 536 Y HA -0.180 4.420 4.550 0.084 0.000 0.284 536 Y C 1.955 177.779 175.900 -0.126 0.000 1.143 536 Y CA 2.008 60.007 58.100 -0.168 0.000 1.135 536 Y CB -0.288 37.978 38.460 -0.323 0.000 0.980 536 Y HN 0.204 nan 8.280 nan 0.000 0.499 537 L N 0.335 121.454 121.223 -0.173 0.000 2.083 537 L HA -0.220 4.179 4.340 0.098 0.000 0.209 537 L C 2.553 179.387 176.870 -0.059 0.000 1.083 537 L CA 1.854 56.588 54.840 -0.177 0.000 0.752 537 L CB -0.631 41.347 42.059 -0.135 0.000 0.899 537 L HN 0.374 nan 8.230 nan 0.000 0.433 538 E N 0.363 120.534 120.200 -0.049 0.000 2.051 538 E HA -0.237 4.172 4.350 0.098 0.000 0.192 538 E C 2.261 178.874 176.600 0.021 0.000 0.991 538 E CA 1.583 58.015 56.400 0.052 0.000 0.799 538 E CB 0.052 29.844 29.700 0.153 0.000 0.748 538 E HN 0.493 nan 8.360 nan 0.000 0.449 539 S N -0.065 115.619 115.700 -0.027 0.000 2.474 539 S HA -0.058 4.471 4.470 0.098 0.000 0.235 539 S C 1.617 176.185 174.600 -0.054 0.000 0.997 539 S CA 0.624 58.806 58.200 -0.031 0.000 0.949 539 S CB -0.011 63.170 63.200 -0.032 0.000 0.766 539 S HN 0.119 nan 8.310 nan 0.000 0.517 540 K N 0.673 121.018 120.400 -0.091 0.000 2.393 540 K HA 0.230 4.609 4.320 0.098 0.000 0.193 540 K C 0.181 176.828 176.600 0.079 0.000 1.026 540 K CA -0.080 56.188 56.287 -0.032 0.000 1.064 540 K CB -0.027 32.432 32.500 -0.068 0.000 0.833 540 K HN 0.359 nan 8.250 nan 0.000 0.521 541 R N 0.195 120.740 120.500 0.075 0.000 3.423 541 R HA -0.176 4.223 4.340 0.098 0.000 0.271 541 R C -0.754 175.637 176.300 0.152 0.000 1.093 541 R CA 0.288 56.444 56.100 0.094 0.000 0.730 541 R CB -2.244 28.096 30.300 0.066 0.000 1.190 541 R HN 0.098 nan 8.270 nan 0.000 0.437 542 F N 0.287 120.259 119.950 0.036 0.000 2.404 542 F HA 0.348 4.931 4.527 0.094 0.000 0.354 542 F C 0.388 176.206 175.800 0.031 0.000 1.122 542 F CA -0.715 57.324 58.000 0.064 0.000 1.080 542 F CB 1.188 40.260 39.000 0.120 0.000 1.131 542 F HN -0.197 nan 8.300 nan 0.000 0.471 543 V N 7.377 127.035 119.914 -0.425 0.000 2.348 543 V HA 0.056 4.235 4.120 0.098 0.000 0.270 543 V C 0.881 176.782 176.094 -0.320 0.000 1.037 543 V CA -0.122 62.046 62.300 -0.219 0.000 0.872 543 V CB 0.840 32.583 31.823 -0.133 0.000 1.002 543 V HN 0.951 nan 8.190 nan 0.000 0.464 544 H N 4.789 123.771 119.070 -0.146 0.000 2.299 544 H HA -0.067 4.549 4.556 0.099 0.000 0.302 544 H C 1.774 177.015 175.328 -0.145 0.000 1.078 544 H CA 2.358 58.304 56.048 -0.171 0.000 1.323 544 H CB 0.152 29.781 29.762 -0.222 0.000 1.381 544 H HN 0.689 nan 8.280 nan 0.000 0.498 545 R N -1.856 118.738 120.500 0.157 0.000 3.749 545 R HA -0.175 4.224 4.340 0.098 0.000 0.476 545 R C -0.375 176.031 176.300 0.177 0.000 0.814 545 R CA 1.231 57.402 56.100 0.118 0.000 1.494 545 R CB -1.479 28.707 30.300 -0.191 0.000 2.164 545 R HN 0.381 nan 8.270 nan 0.000 0.473 546 D N 0.318 120.932 120.400 0.357 0.000 2.837 546 D HA 0.260 4.959 4.640 0.098 0.000 0.340 546 D C -0.576 175.808 176.300 0.140 0.000 1.451 546 D CA -0.219 53.921 54.000 0.233 0.000 0.798 546 D CB 0.273 41.147 40.800 0.123 0.000 1.169 546 D HN 0.153 nan 8.370 nan 0.000 0.449 547 I N 1.588 122.188 120.570 0.050 0.000 2.494 547 I HA 0.359 4.588 4.170 0.098 0.000 0.289 547 I C 0.418 176.589 176.117 0.090 0.000 1.106 547 I CA 0.210 61.469 61.300 -0.068 0.000 1.369 547 I CB 0.666 38.692 38.000 0.044 0.000 1.410 547 I HN 0.057 nan 8.210 nan 0.000 0.523 548 A N 4.717 127.541 122.820 0.007 0.000 2.605 548 A HA 0.714 5.093 4.320 0.098 0.000 0.294 548 A C 0.492 178.107 177.584 0.053 0.000 1.062 548 A CA -0.107 51.934 52.037 0.008 0.000 0.682 548 A CB 0.959 19.626 19.000 -0.555 0.000 1.278 548 A HN 0.699 nan 8.150 nan 0.000 0.410 549 A N 1.215 124.137 122.820 0.170 0.000 1.986 549 A HA -0.190 4.189 4.320 0.098 0.000 0.220 549 A C 1.988 179.611 177.584 0.066 0.000 1.171 549 A CA 2.142 54.256 52.037 0.128 0.000 0.640 549 A CB -0.672 18.432 19.000 0.174 0.000 0.811 549 A HN 1.174 nan 8.150 nan 0.000 0.451 550 R N -0.564 119.954 120.500 0.029 0.000 2.170 550 R HA -0.123 4.276 4.340 0.098 0.000 0.242 550 R C 0.735 177.035 176.300 -0.000 0.000 1.145 550 R CA 1.771 57.871 56.100 -0.000 0.000 0.984 550 R CB -0.560 29.704 30.300 -0.061 0.000 0.869 550 R HN 0.403 nan 8.270 nan 0.000 0.455 551 N N 0.503 119.200 118.700 -0.005 0.000 2.280 551 N HA 0.099 4.898 4.740 0.098 0.000 0.192 551 N C -0.585 174.948 175.510 0.038 0.000 1.109 551 N CA 0.162 53.227 53.050 0.025 0.000 0.855 551 N CB 0.848 39.354 38.487 0.031 0.000 0.974 551 N HN -0.006 nan 8.380 nan 0.000 0.482 552 V N 2.022 121.951 119.914 0.025 0.000 2.481 552 V HA 0.400 4.579 4.120 0.098 0.000 0.286 552 V C 0.274 176.363 176.094 -0.010 0.000 1.042 552 V CA -0.593 61.716 62.300 0.015 0.000 0.928 552 V CB 1.746 33.578 31.823 0.015 0.000 0.986 552 V HN -0.023 nan 8.190 nan 0.000 0.462 553 L N 4.180 125.390 121.223 -0.022 0.000 2.319 553 L HA 0.731 5.129 4.340 0.098 0.000 0.267 553 L C -0.867 175.931 176.870 -0.119 0.000 1.011 553 L CA -1.071 53.736 54.840 -0.055 0.000 0.818 553 L CB 2.202 44.247 42.059 -0.022 0.000 1.316 553 L HN 0.299 nan 8.230 nan 0.000 0.432 554 V N 0.432 120.234 119.914 -0.187 0.000 2.357 554 V HA 0.247 4.426 4.120 0.098 0.000 0.284 554 V C 0.458 176.423 176.094 -0.216 0.000 1.018 554 V CA -0.151 61.966 62.300 -0.304 0.000 0.841 554 V CB 1.222 32.676 31.823 -0.615 0.000 0.991 554 V HN 0.891 nan 8.190 nan 0.000 0.437 555 S N 2.640 118.258 115.700 -0.137 0.000 2.371 555 S HA 0.067 4.596 4.470 0.098 0.000 0.221 555 S C 0.899 175.447 174.600 -0.086 0.000 1.036 555 S CA 0.944 59.096 58.200 -0.080 0.000 0.965 555 S CB 0.229 63.412 63.200 -0.028 0.000 0.845 555 S HN 0.959 nan 8.310 nan 0.000 0.475 556 S N -0.243 115.408 115.700 -0.081 0.000 2.776 556 S HA 0.395 4.924 4.470 0.098 0.000 0.292 556 S C 0.123 174.700 174.600 -0.039 0.000 1.187 556 S CA -0.759 57.410 58.200 -0.053 0.000 0.834 556 S CB 0.358 63.566 63.200 0.013 0.000 1.199 556 S HN 0.208 nan 8.310 nan 0.000 0.514 557 N N 1.152 119.892 118.700 0.067 0.000 2.137 557 N HA -0.138 4.660 4.740 0.098 0.000 0.190 557 N C 0.078 175.769 175.510 0.301 0.000 1.017 557 N CA 1.637 54.819 53.050 0.220 0.000 0.859 557 N CB -0.220 38.404 38.487 0.230 0.000 1.002 557 N HN 0.765 nan 8.380 nan 0.000 0.428 558 D N -0.826 119.701 120.400 0.212 0.000 2.559 558 D HA 0.128 4.827 4.640 0.098 0.000 0.234 558 D C -0.891 175.554 176.300 0.241 0.000 1.226 558 D CA -0.360 53.772 54.000 0.220 0.000 0.830 558 D CB -0.415 40.464 40.800 0.131 0.000 1.028 558 D HN -0.011 nan 8.370 nan 0.000 0.492 559 C N 1.373 120.814 119.300 0.235 0.000 2.887 559 C HA 0.514 5.033 4.460 0.098 0.000 0.379 559 C C -0.528 174.520 174.990 0.096 0.000 1.064 559 C CA -0.619 58.522 59.018 0.205 0.000 1.282 559 C CB -0.015 27.817 27.740 0.153 0.000 1.749 559 C HN 0.272 nan 8.230 nan 0.000 0.489 560 V N 3.456 123.436 119.914 0.110 0.000 2.834 560 V HA 0.769 4.948 4.120 0.098 0.000 0.313 560 V C -0.512 175.651 176.094 0.115 0.000 1.060 560 V CA -0.490 61.805 62.300 -0.008 0.000 0.989 560 V CB 1.688 33.445 31.823 -0.110 0.000 1.041 560 V HN 0.819 nan 8.190 nan 0.000 0.459 561 K N 2.617 123.055 120.400 0.063 0.000 2.498 561 K HA 0.573 4.952 4.320 0.098 0.000 0.254 561 K C -1.346 175.299 176.600 0.074 0.000 0.933 561 K CA -0.832 55.519 56.287 0.106 0.000 0.806 561 K CB 2.550 35.103 32.500 0.088 0.000 1.301 561 K HN 0.678 nan 8.250 nan 0.000 0.432 562 L N 2.231 123.513 121.223 0.098 0.000 2.499 562 L HA 0.102 4.501 4.340 0.098 0.000 0.273 562 L C 1.152 178.130 176.870 0.180 0.000 1.195 562 L CA 0.011 54.928 54.840 0.127 0.000 0.882 562 L CB 0.130 42.290 42.059 0.169 0.000 1.133 562 L HN 0.786 nan 8.230 nan 0.000 0.483 563 G N 1.706 110.608 108.800 0.170 0.000 2.621 563 G HA2 0.052 4.070 3.960 0.098 0.000 0.271 563 G HA3 0.052 4.070 3.960 0.098 0.000 0.271 563 G C -0.511 174.544 174.900 0.259 0.000 1.236 563 G CA -0.544 44.651 45.100 0.158 0.000 0.958 563 G HN 0.749 nan 8.290 nan 0.000 0.512 564 D N -0.790 119.705 120.400 0.158 0.000 2.520 564 D HA -0.030 4.669 4.640 0.098 0.000 0.243 564 D C 1.089 177.583 176.300 0.323 0.000 1.160 564 D CA -0.145 53.937 54.000 0.137 0.000 0.877 564 D CB 0.115 40.943 40.800 0.047 0.000 1.150 564 D HN 0.076 nan 8.370 nan 0.000 0.494 565 F N 3.019 122.985 119.950 0.027 0.000 2.161 565 F HA 0.023 4.607 4.527 0.095 0.000 0.300 565 F C 2.539 178.342 175.800 0.004 0.000 1.089 565 F CA 1.024 59.013 58.000 -0.020 0.000 1.282 565 F CB -1.493 37.472 39.000 -0.058 0.000 1.010 565 F HN 0.581 nan 8.300 nan 0.000 0.485 566 G N 0.504 109.429 108.800 0.209 0.000 2.469 566 G HA2 -0.237 3.782 3.960 0.098 0.000 0.219 566 G HA3 -0.237 3.782 3.960 0.098 0.000 0.219 566 G C 1.503 176.505 174.900 0.169 0.000 1.150 566 G CA 0.666 45.861 45.100 0.158 0.000 0.763 566 G HN 0.397 nan 8.290 nan 0.000 0.561 567 L N 1.325 122.638 121.223 0.150 0.000 2.672 567 L HA 0.270 4.669 4.340 0.098 0.000 0.236 567 L C 0.380 177.308 176.870 0.097 0.000 1.186 567 L CA -0.406 54.509 54.840 0.125 0.000 0.977 567 L CB -0.012 42.111 42.059 0.106 0.000 1.203 567 L HN 0.073 nan 8.230 nan 0.000 0.448 585 P HA 0.312 nan 4.420 nan 0.000 0.225 585 P C 1.190 178.720 177.300 0.383 0.000 1.813 585 P CA -0.185 63.061 63.100 0.243 0.000 1.013 585 P CB 0.152 31.920 31.700 0.112 0.000 1.961 586 I N 1.155 121.873 120.570 0.247 0.000 2.145 586 I HA -0.263 3.966 4.170 0.098 0.000 0.244 586 I C 1.814 177.998 176.117 0.112 0.000 1.075 586 I CA 1.639 63.012 61.300 0.122 0.000 1.332 586 I CB -1.175 36.840 38.000 0.026 0.000 1.033 586 I HN 0.251 nan 8.210 nan 0.000 0.410 587 K N -1.002 119.502 120.400 0.174 0.000 2.515 587 K HA -0.138 4.241 4.320 0.098 0.000 0.196 587 K C 1.773 178.330 176.600 -0.071 0.000 1.038 587 K CA 0.734 56.986 56.287 -0.058 0.000 0.967 587 K CB -0.008 32.372 32.500 -0.200 0.000 0.780 587 K HN 0.476 nan 8.250 nan 0.000 0.483 588 W N 0.160 121.565 121.300 0.176 0.000 2.993 588 W HA 0.254 4.971 4.660 0.095 0.000 0.290 588 W C 0.383 177.078 176.519 0.293 0.000 1.203 588 W CA -0.450 57.045 57.345 0.251 0.000 1.582 588 W CB 0.303 29.892 29.460 0.214 0.000 1.033 588 W HN -0.009 nan 8.180 nan 0.000 0.594 589 M N 0.685 120.477 119.600 0.319 0.000 2.250 589 M HA 0.347 4.886 4.480 0.098 0.000 0.344 589 M C 0.640 176.669 176.300 -0.452 0.000 1.150 589 M CA -0.127 55.207 55.300 0.057 0.000 1.147 589 M CB 1.087 33.698 32.600 0.018 0.000 1.498 589 M HN -0.262 nan 8.290 nan 0.000 0.461 590 A N 3.909 126.301 122.820 -0.714 0.000 2.425 590 A HA 0.303 4.682 4.320 0.098 0.000 0.242 590 A C -1.869 175.127 177.584 -0.980 0.000 1.077 590 A CA -1.278 49.947 52.037 -1.353 0.000 0.781 590 A CB -0.414 18.164 19.000 -0.704 0.000 1.020 590 A HN 0.629 nan 8.150 nan 0.000 0.494 591 P HA -0.236 nan 4.420 nan 0.000 0.216 591 P C 1.355 178.341 177.300 -0.523 0.000 1.157 591 P CA 1.813 64.472 63.100 -0.735 0.000 0.880 591 P CB 0.075 31.195 31.700 -0.967 0.000 0.791 592 E N -0.467 119.458 120.200 -0.459 0.000 2.338 592 E HA -0.083 4.326 4.350 0.098 0.000 0.197 592 E C 1.499 177.922 176.600 -0.294 0.000 1.007 592 E CA 1.273 57.553 56.400 -0.200 0.000 0.849 592 E CB -0.969 28.660 29.700 -0.118 0.000 0.774 592 E HN 0.174 nan 8.360 nan 0.000 0.506 593 S N 0.955 116.348 115.700 -0.511 0.000 2.395 593 S HA 0.078 4.607 4.470 0.098 0.000 0.225 593 S C 2.116 176.381 174.600 -0.559 0.000 1.027 593 S CA 0.689 58.402 58.200 -0.812 0.000 0.965 593 S CB -0.161 62.415 63.200 -1.040 0.000 0.812 593 S HN 0.222 nan 8.310 nan 0.000 0.482 594 I N 2.359 122.676 120.570 -0.422 0.000 2.133 594 I HA -0.181 4.048 4.170 0.098 0.000 0.238 594 I C 2.161 178.068 176.117 -0.350 0.000 1.074 594 I CA 1.001 62.117 61.300 -0.307 0.000 1.342 594 I CB -0.418 37.405 38.000 -0.294 0.000 1.053 594 I HN 0.241 nan 8.210 nan 0.000 0.404 595 N N 0.460 118.858 118.700 -0.503 0.000 2.216 595 N HA -0.091 4.708 4.740 0.098 0.000 0.183 595 N C 0.979 175.880 175.510 -1.015 0.000 1.017 595 N CA 1.497 54.032 53.050 -0.858 0.000 0.861 595 N CB 0.045 37.794 38.487 -1.230 0.000 0.986 595 N HN 0.301 nan 8.380 nan 0.000 0.428 596 F N -0.112 119.744 119.950 -0.156 0.000 2.817 596 F HA 0.420 5.005 4.527 0.097 0.000 0.319 596 F C 0.347 176.070 175.800 -0.128 0.000 1.136 596 F CA -0.527 57.401 58.000 -0.120 0.000 1.177 596 F CB 0.419 39.353 39.000 -0.110 0.000 1.088 596 F HN -0.301 nan 8.300 nan 0.000 0.520 597 R N 0.509 120.956 120.500 -0.088 0.000 3.932 597 R HA -0.256 4.143 4.340 0.098 0.000 0.318 597 R C 0.401 176.651 176.300 -0.083 0.000 1.219 597 R CA 0.431 56.497 56.100 -0.056 0.000 0.889 597 R CB -1.768 28.626 30.300 0.157 0.000 1.309 597 R HN 0.419 nan 8.270 nan 0.000 0.537 598 R N 0.900 121.286 120.500 -0.189 0.000 2.248 598 R HA 0.195 4.594 4.340 0.098 0.000 0.337 598 R C -0.678 175.435 176.300 -0.312 0.000 1.085 598 R CA 0.097 56.123 56.100 -0.122 0.000 0.934 598 R CB 0.108 30.367 30.300 -0.069 0.000 1.034 598 R HN -0.124 nan 8.270 nan 0.000 0.465 599 F N 3.131 123.072 119.950 -0.016 0.000 2.361 599 F HA 0.256 4.841 4.527 0.096 0.000 0.364 599 F C 0.849 176.636 175.800 -0.021 0.000 1.117 599 F CA -0.217 57.771 58.000 -0.020 0.000 1.071 599 F CB 1.911 40.894 39.000 -0.028 0.000 1.188 599 F HN 0.461 nan 8.300 nan 0.000 0.464 600 T N -1.774 112.850 114.554 0.117 0.000 2.716 600 T HA 0.301 4.710 4.350 0.098 0.000 0.286 600 T C 0.837 175.598 174.700 0.102 0.000 1.052 600 T CA -0.572 61.576 62.100 0.079 0.000 1.024 600 T CB 1.482 70.371 68.868 0.035 0.000 1.349 600 T HN 0.192 nan 8.240 nan 0.000 0.525 601 S N -0.283 115.474 115.700 0.094 0.000 2.402 601 S HA 0.071 4.600 4.470 0.098 0.000 0.229 601 S C 2.259 176.911 174.600 0.086 0.000 1.021 601 S CA 1.099 59.385 58.200 0.144 0.000 0.974 601 S CB -0.931 62.359 63.200 0.150 0.000 0.800 601 S HN 0.844 nan 8.310 nan 0.000 0.484 602 A N 1.248 124.089 122.820 0.034 0.000 2.015 602 A HA -0.048 4.331 4.320 0.098 0.000 0.219 602 A C 2.265 179.885 177.584 0.061 0.000 1.163 602 A CA 1.695 53.733 52.037 0.002 0.000 0.646 602 A CB -0.647 18.353 19.000 -0.001 0.000 0.806 602 A HN 0.614 nan 8.150 nan 0.000 0.448 603 S N -0.108 115.636 115.700 0.074 0.000 2.395 603 S HA -0.130 4.399 4.470 0.098 0.000 0.225 603 S C 1.388 176.127 174.600 0.233 0.000 1.027 603 S CA 1.170 59.427 58.200 0.095 0.000 0.965 603 S CB -0.394 62.799 63.200 -0.012 0.000 0.812 603 S HN 0.436 nan 8.310 nan 0.000 0.482 604 D N 1.743 122.297 120.400 0.255 0.000 2.123 604 D HA -0.046 4.653 4.640 0.098 0.000 0.196 604 D C 2.094 178.647 176.300 0.421 0.000 0.992 604 D CA 1.010 55.234 54.000 0.374 0.000 0.833 604 D CB -0.580 40.484 40.800 0.441 0.000 0.954 604 D HN 0.312 nan 8.370 nan 0.000 0.455 605 V N 0.891 120.869 119.914 0.107 0.000 2.332 605 V HA -0.220 3.959 4.120 0.098 0.000 0.248 605 V C 2.179 178.411 176.094 0.230 0.000 1.055 605 V CA 1.431 63.647 62.300 -0.141 0.000 1.038 605 V CB -0.470 31.097 31.823 -0.427 0.000 0.651 605 V HN 0.404 nan 8.190 nan 0.000 0.450 606 W N 0.462 121.839 121.300 0.129 0.000 2.333 606 W HA -0.229 4.489 4.660 0.097 0.000 0.316 606 W C 2.402 179.142 176.519 0.368 0.000 1.215 606 W CA 2.270 59.776 57.345 0.269 0.000 1.278 606 W CB -0.520 29.060 29.460 0.201 0.000 1.154 606 W HN 0.251 nan 8.180 nan 0.000 0.486 607 M N -0.718 119.300 119.600 0.697 0.000 2.108 607 M HA -0.238 4.301 4.480 0.098 0.000 0.261 607 M C 2.320 178.943 176.300 0.538 0.000 1.066 607 M CA 2.133 57.807 55.300 0.623 0.000 1.107 607 M CB -1.305 31.600 32.600 0.509 0.000 1.356 607 M HN -0.047 nan 8.290 nan 0.000 0.406 608 F N 1.079 121.245 119.950 0.360 0.000 2.134 608 F HA -0.133 4.459 4.527 0.108 0.000 0.299 608 F C 2.238 178.184 175.800 0.243 0.000 1.097 608 F CA 1.588 59.772 58.000 0.307 0.000 1.264 608 F CB -0.473 38.785 39.000 0.429 0.000 1.001 608 F HN 0.111 nan 8.300 nan 0.000 0.479 609 G N 0.211 109.073 108.800 0.103 0.000 2.491 609 G HA2 -0.301 3.718 3.960 0.098 0.000 0.218 609 G HA3 -0.301 3.718 3.960 0.098 0.000 0.218 609 G C 1.687 176.760 174.900 0.288 0.000 1.180 609 G CA 1.432 46.481 45.100 -0.085 0.000 0.774 609 G HN 0.332 nan 8.290 nan 0.000 0.562 610 V N 0.153 120.345 119.914 0.464 0.000 2.324 610 V HA -0.267 3.912 4.120 0.098 0.000 0.250 610 V C 2.977 179.276 176.094 0.342 0.000 1.060 610 V CA 1.876 64.368 62.300 0.320 0.000 1.042 610 V CB -0.861 31.065 31.823 0.172 0.000 0.650 610 V HN 0.620 nan 8.190 nan 0.000 0.450 611 C N -0.228 119.242 119.300 0.283 0.000 2.429 611 C HA -0.178 4.340 4.460 0.098 0.000 0.277 611 C C 2.837 177.862 174.990 0.060 0.000 1.262 611 C CA 1.459 60.608 59.018 0.218 0.000 1.733 611 C CB -0.883 26.974 27.740 0.195 0.000 2.010 611 C HN 0.572 nan 8.230 nan 0.000 0.483 612 M N -1.101 118.398 119.600 -0.167 0.000 2.149 612 M HA -0.165 4.374 4.480 0.098 0.000 0.261 612 M C 2.032 178.355 176.300 0.038 0.000 1.064 612 M CA 2.136 57.333 55.300 -0.172 0.000 1.102 612 M CB -0.589 31.805 32.600 -0.344 0.000 1.369 612 M HN 0.708 nan 8.290 nan 0.000 0.408 613 W N 1.711 123.010 121.300 -0.002 0.000 2.355 613 W HA -0.174 4.542 4.660 0.094 0.000 0.309 613 W C 2.089 178.616 176.519 0.012 0.000 1.206 613 W CA 1.741 59.119 57.345 0.055 0.000 1.284 613 W CB -0.212 29.338 29.460 0.150 0.000 1.145 613 W HN 0.182 nan 8.180 nan 0.000 0.502 614 E N 0.064 120.409 120.200 0.243 0.000 2.070 614 E HA -0.293 4.116 4.350 0.098 0.000 0.197 614 E C 2.073 178.629 176.600 -0.074 0.000 1.004 614 E CA 2.186 58.639 56.400 0.089 0.000 0.805 614 E CB -0.577 29.282 29.700 0.266 0.000 0.744 614 E HN 0.367 nan 8.360 nan 0.000 0.451 615 I N 0.859 121.410 120.570 -0.031 0.000 2.127 615 I HA -0.290 3.939 4.170 0.098 0.000 0.241 615 I C 2.342 178.320 176.117 -0.231 0.000 1.075 615 I CA 0.812 62.073 61.300 -0.066 0.000 1.334 615 I CB -0.240 37.774 38.000 0.022 0.000 1.040 615 I HN 0.183 nan 8.210 nan 0.000 0.405 616 L N 0.019 121.092 121.223 -0.250 0.000 2.191 616 L HA -0.149 4.250 4.340 0.098 0.000 0.212 616 L C 2.189 178.807 176.870 -0.419 0.000 1.103 616 L CA 1.582 56.228 54.840 -0.325 0.000 0.769 616 L CB -0.637 41.277 42.059 -0.241 0.000 0.908 616 L HN 0.382 nan 8.230 nan 0.000 0.438 617 M N -1.350 117.943 119.600 -0.512 0.000 2.563 617 M HA 0.040 4.579 4.480 0.098 0.000 0.231 617 M C 0.095 176.267 176.300 -0.212 0.000 1.136 617 M CA 0.165 55.164 55.300 -0.502 0.000 1.026 617 M CB -0.831 31.210 32.600 -0.932 0.000 1.597 617 M HN 0.235 nan 8.290 nan 0.000 0.495 618 H N 0.473 119.429 119.070 -0.190 0.000 2.692 618 H HA -0.163 4.454 4.556 0.100 0.000 0.316 618 H C 1.186 176.468 175.328 -0.077 0.000 1.176 618 H CA 0.953 56.933 56.048 -0.115 0.000 1.142 618 H CB -1.795 27.880 29.762 -0.144 0.000 1.475 618 H HN 0.724 nan 8.280 nan 0.000 0.423 619 G N -0.998 107.807 108.800 0.008 0.000 2.137 619 G HA2 -0.280 3.739 3.960 0.098 0.000 0.237 619 G HA3 -0.280 3.739 3.960 0.098 0.000 0.237 619 G C 0.298 175.237 174.900 0.065 0.000 1.002 619 G CA 0.174 45.310 45.100 0.060 0.000 0.702 619 G HN 0.466 nan 8.290 nan 0.000 0.515 620 V N 0.541 120.457 119.914 0.003 0.000 2.546 620 V HA 0.367 4.546 4.120 0.098 0.000 0.284 620 V C 0.961 177.151 176.094 0.161 0.000 1.050 620 V CA -0.302 62.021 62.300 0.038 0.000 0.981 620 V CB 1.501 33.295 31.823 -0.049 0.000 0.990 620 V HN 0.342 nan 8.190 nan 0.000 0.474 621 K N 5.954 126.483 120.400 0.214 0.000 2.218 621 K HA 0.321 4.699 4.320 0.098 0.000 0.276 621 K C -2.377 174.336 176.600 0.188 0.000 1.022 621 K CA -1.387 55.056 56.287 0.259 0.000 0.946 621 K CB 0.662 33.320 32.500 0.264 0.000 1.000 621 K HN 0.452 nan 8.250 nan 0.000 0.468 622 P HA -0.026 nan 4.420 nan 0.000 0.271 622 P C -0.643 176.493 177.300 -0.272 0.000 1.216 622 P CA 0.003 62.830 63.100 -0.456 0.000 0.776 622 P CB 0.114 31.363 31.700 -0.751 0.000 0.881 623 F N -1.132 118.652 119.950 -0.277 0.000 2.797 623 F HA -0.224 4.361 4.527 0.097 0.000 0.273 623 F C 0.481 176.230 175.800 -0.085 0.000 1.020 623 F CA 0.453 58.342 58.000 -0.185 0.000 0.961 623 F CB -2.407 36.463 39.000 -0.217 0.000 1.020 623 F HN 0.327 nan 8.300 nan 0.000 0.840 624 Q N 0.491 120.328 119.800 0.062 0.000 2.330 624 Q HA 0.430 4.829 4.340 0.098 0.000 0.279 624 Q C 1.370 177.415 176.000 0.074 0.000 1.024 624 Q CA 0.754 56.603 55.803 0.076 0.000 0.900 624 Q CB 0.901 29.679 28.738 0.067 0.000 1.221 624 Q HN 0.652 nan 8.270 nan 0.000 0.396 625 G N 0.965 109.807 108.800 0.070 0.000 2.189 625 G HA2 -0.284 3.735 3.960 0.098 0.000 0.267 625 G HA3 -0.284 3.735 3.960 0.098 0.000 0.267 625 G C 0.001 174.931 174.900 0.051 0.000 0.975 625 G CA 0.199 45.332 45.100 0.055 0.000 0.644 625 G HN 0.504 nan 8.290 nan 0.000 0.537 626 V N 1.717 121.671 119.914 0.067 0.000 2.406 626 V HA 0.330 4.509 4.120 0.098 0.000 0.272 626 V C 0.880 176.984 176.094 0.016 0.000 1.043 626 V CA -0.536 61.792 62.300 0.045 0.000 0.915 626 V CB 1.360 33.231 31.823 0.081 0.000 0.988 626 V HN 0.350 nan 8.190 nan 0.000 0.466 627 K N 3.871 124.269 120.400 -0.003 0.000 2.382 627 K HA 0.106 4.485 4.320 0.098 0.000 0.275 627 K C 0.927 177.501 176.600 -0.043 0.000 1.009 627 K CA -0.272 56.009 56.287 -0.010 0.000 0.970 627 K CB 0.325 32.819 32.500 -0.011 0.000 0.934 627 K HN 0.470 nan 8.250 nan 0.000 0.479 628 N N 2.031 120.714 118.700 -0.029 0.000 2.247 628 N HA -0.185 4.614 4.740 0.098 0.000 0.189 628 N C 0.800 176.258 175.510 -0.087 0.000 1.009 628 N CA 1.212 54.231 53.050 -0.052 0.000 0.872 628 N CB -0.148 38.333 38.487 -0.009 0.000 0.980 628 N HN 0.470 nan 8.380 nan 0.000 0.436 629 N N 0.625 119.283 118.700 -0.069 0.000 2.270 629 N HA -0.068 4.731 4.740 0.098 0.000 0.181 629 N C 0.838 176.290 175.510 -0.097 0.000 1.016 629 N CA 0.730 53.734 53.050 -0.076 0.000 0.870 629 N CB -0.238 38.217 38.487 -0.053 0.000 0.979 629 N HN 0.288 nan 8.380 nan 0.000 0.431 630 D N 0.415 120.756 120.400 -0.100 0.000 2.219 630 D HA -0.044 4.655 4.640 0.098 0.000 0.205 630 D C 1.944 178.137 176.300 -0.178 0.000 0.970 630 D CA 0.303 54.238 54.000 -0.109 0.000 0.851 630 D CB 0.002 40.754 40.800 -0.080 0.000 0.943 630 D HN 0.002 nan 8.370 nan 0.000 0.488 631 V N 1.427 121.185 119.914 -0.261 0.000 2.231 631 V HA -0.266 3.913 4.120 0.098 0.000 0.248 631 V C 2.477 178.366 176.094 -0.342 0.000 1.054 631 V CA 1.410 63.437 62.300 -0.456 0.000 1.015 631 V CB -0.409 31.117 31.823 -0.495 0.000 0.638 631 V HN 0.139 nan 8.190 nan 0.000 0.444 632 I N 1.056 121.488 120.570 -0.231 0.000 2.252 632 I HA -0.076 4.153 4.170 0.098 0.000 0.245 632 I C 2.317 178.368 176.117 -0.108 0.000 1.102 632 I CA 1.851 63.048 61.300 -0.172 0.000 1.385 632 I CB -1.044 36.858 38.000 -0.163 0.000 1.064 632 I HN 0.224 nan 8.210 nan 0.000 0.414 633 G N 0.167 108.906 108.800 -0.102 0.000 2.442 633 G HA2 -0.277 3.741 3.960 0.098 0.000 0.219 633 G HA3 -0.277 3.741 3.960 0.098 0.000 0.219 633 G C 1.868 176.736 174.900 -0.054 0.000 1.141 633 G CA 0.861 45.921 45.100 -0.068 0.000 0.763 633 G HN 0.380 nan 8.290 nan 0.000 0.554 634 R N -0.198 120.256 120.500 -0.076 0.000 2.092 634 R HA 0.139 4.538 4.340 0.098 0.000 0.231 634 R C 2.551 178.847 176.300 -0.005 0.000 1.119 634 R CA 0.895 56.968 56.100 -0.045 0.000 0.970 634 R CB -0.320 29.943 30.300 -0.062 0.000 0.864 634 R HN 0.376 nan 8.270 nan 0.000 0.440 635 I N 0.583 121.144 120.570 -0.015 0.000 2.394 635 I HA -0.220 4.009 4.170 0.098 0.000 0.251 635 I C 1.757 177.974 176.117 0.167 0.000 1.136 635 I CA 1.359 62.719 61.300 0.100 0.000 1.425 635 I CB -0.147 37.904 38.000 0.086 0.000 1.079 635 I HN 0.215 nan 8.210 nan 0.000 0.425 636 E N 0.599 120.854 120.200 0.093 0.000 2.216 636 E HA -0.100 4.309 4.350 0.098 0.000 0.192 636 E C 1.698 178.270 176.600 -0.045 0.000 0.988 636 E CA 0.539 56.950 56.400 0.019 0.000 0.834 636 E CB -0.015 29.681 29.700 -0.006 0.000 0.772 636 E HN 0.492 nan 8.360 nan 0.000 0.479 637 N N -0.591 118.101 118.700 -0.014 0.000 2.453 637 N HA -0.088 4.711 4.740 0.098 0.000 0.183 637 N C 1.033 176.543 175.510 0.001 0.000 1.041 637 N CA 0.613 53.653 53.050 -0.016 0.000 0.900 637 N CB 0.375 38.856 38.487 -0.009 0.000 0.961 637 N HN 0.257 nan 8.380 nan 0.000 0.443 638 G N 1.026 109.845 108.800 0.033 0.000 2.211 638 G HA2 -0.209 3.810 3.960 0.098 0.000 0.201 638 G HA3 -0.209 3.810 3.960 0.098 0.000 0.201 638 G C -0.300 174.642 174.900 0.070 0.000 0.997 638 G CA -0.483 44.652 45.100 0.058 0.000 0.652 638 G HN 0.309 nan 8.290 nan 0.000 0.500 639 E N 1.384 121.618 120.200 0.057 0.000 2.366 639 E HA 0.429 4.838 4.350 0.098 0.000 0.266 639 E C 0.419 177.037 176.600 0.030 0.000 1.015 639 E CA 0.153 56.581 56.400 0.047 0.000 0.906 639 E CB 0.516 30.249 29.700 0.054 0.000 0.979 639 E HN 0.163 nan 8.360 nan 0.000 0.443 640 R N 2.120 122.601 120.500 -0.032 0.000 2.854 640 R HA 0.412 4.811 4.340 0.098 0.000 0.271 640 R C -0.358 175.749 176.300 -0.323 0.000 0.994 640 R CA -1.129 54.848 56.100 -0.204 0.000 0.945 640 R CB 0.850 31.129 30.300 -0.035 0.000 1.194 640 R HN 0.461 nan 8.270 nan 0.000 0.476 641 L N 4.238 125.001 121.223 -0.767 0.000 2.540 641 L HA 0.082 4.481 4.340 0.098 0.000 0.276 641 L C -1.520 175.225 176.870 -0.209 0.000 1.212 641 L CA -1.026 53.284 54.840 -0.884 0.000 0.893 641 L CB 0.031 41.023 42.059 -1.778 0.000 1.138 641 L HN 0.229 nan 8.230 nan 0.000 0.491 642 P HA -0.076 nan 4.420 nan 0.000 0.269 642 P C -0.424 176.906 177.300 0.051 0.000 1.217 642 P CA -0.364 62.776 63.100 0.066 0.000 0.783 642 P CB 0.607 32.339 31.700 0.053 0.000 0.898 643 M N 2.943 122.252 119.600 -0.484 0.000 2.246 643 M HA 0.158 4.697 4.480 0.098 0.000 0.350 643 M C -2.167 173.975 176.300 -0.265 0.000 1.406 643 M CA -1.468 53.323 55.300 -0.849 0.000 1.089 643 M CB 0.031 32.071 32.600 -0.932 0.000 1.782 643 M HN 0.153 nan 8.290 nan 0.000 0.457 644 P HA 0.277 nan 4.420 nan 0.000 0.271 644 P C -2.603 174.600 177.300 -0.162 0.000 1.218 644 P CA -0.848 62.132 63.100 -0.200 0.000 0.780 644 P CB -0.262 31.248 31.700 -0.318 0.000 0.901 645 P HA -0.037 nan 4.420 nan 0.000 0.266 645 P C 0.637 177.882 177.300 -0.092 0.000 1.195 645 P CA 0.461 63.503 63.100 -0.097 0.000 0.768 645 P CB -0.038 31.614 31.700 -0.080 0.000 0.838 646 N N -0.385 118.272 118.700 -0.072 0.000 2.900 646 N HA -0.266 4.533 4.740 0.098 0.000 0.240 646 N C -0.253 175.220 175.510 -0.061 0.000 0.953 646 N CA 0.288 53.303 53.050 -0.059 0.000 0.950 646 N CB -2.020 36.437 38.487 -0.050 0.000 1.102 646 N HN 0.475 nan 8.380 nan 0.000 0.593 647 C N 2.864 122.118 119.300 -0.078 0.000 2.648 647 C HA 0.330 4.849 4.460 0.098 0.000 0.415 647 C C -1.786 173.187 174.990 -0.029 0.000 1.366 647 C CA -1.094 57.888 59.018 -0.060 0.000 1.756 647 C CB -0.291 27.408 27.740 -0.068 0.000 2.549 647 C HN 0.331 nan 8.230 nan 0.000 0.597 648 P HA 0.195 nan 4.420 nan 0.000 0.271 648 P C -1.737 175.580 177.300 0.028 0.000 1.226 648 P CA -1.012 62.087 63.100 -0.001 0.000 0.765 648 P CB 0.261 31.956 31.700 -0.007 0.000 0.835 649 P HA -0.315 nan 4.420 nan 0.000 0.222 649 P C 1.456 178.796 177.300 0.066 0.000 1.159 649 P CA 2.469 65.607 63.100 0.063 0.000 0.920 649 P CB -0.914 30.808 31.700 0.038 0.000 0.793 650 T N -2.708 111.864 114.554 0.029 0.000 2.803 650 T HA -0.161 4.248 4.350 0.098 0.000 0.269 650 T C 1.761 176.460 174.700 -0.001 0.000 1.052 650 T CA 1.191 63.296 62.100 0.009 0.000 1.136 650 T CB -1.117 67.752 68.868 0.000 0.000 0.864 650 T HN -0.017 nan 8.240 nan 0.000 0.467 651 L N -0.408 120.825 121.223 0.017 0.000 2.156 651 L HA 0.194 4.593 4.340 0.098 0.000 0.208 651 L C 2.255 179.130 176.870 0.007 0.000 1.095 651 L CA 1.281 56.124 54.840 0.005 0.000 0.770 651 L CB -0.950 41.117 42.059 0.012 0.000 0.914 651 L HN 0.302 nan 8.230 nan 0.000 0.439 652 Y N -0.901 119.355 120.300 -0.074 0.000 2.337 652 Y HA -0.090 4.520 4.550 0.099 0.000 0.293 652 Y C 2.829 178.653 175.900 -0.126 0.000 1.123 652 Y CA 1.229 59.279 58.100 -0.083 0.000 1.201 652 Y CB -0.410 38.041 38.460 -0.015 0.000 1.011 652 Y HN 0.317 nan 8.280 nan 0.000 0.545 653 S N -0.200 115.412 115.700 -0.146 0.000 2.370 653 S HA -0.203 4.325 4.470 0.098 0.000 0.226 653 S C 2.076 176.508 174.600 -0.281 0.000 1.033 653 S CA 1.625 59.701 58.200 -0.207 0.000 1.011 653 S CB -0.701 62.448 63.200 -0.085 0.000 0.852 653 S HN 0.454 nan 8.310 nan 0.000 0.457 654 L N 1.300 122.386 121.223 -0.229 0.000 2.046 654 L HA 0.079 4.478 4.340 0.098 0.000 0.208 654 L C 2.416 179.029 176.870 -0.428 0.000 1.077 654 L CA 1.837 56.533 54.840 -0.240 0.000 0.747 654 L CB -0.644 41.335 42.059 -0.134 0.000 0.896 654 L HN 0.409 nan 8.230 nan 0.000 0.432 655 M N -1.297 117.953 119.600 -0.583 0.000 2.117 655 M HA -0.205 4.334 4.480 0.098 0.000 0.262 655 M C 2.080 177.455 176.300 -1.541 0.000 1.065 655 M CA 2.315 56.972 55.300 -1.071 0.000 1.114 655 M CB -0.780 31.244 32.600 -0.959 0.000 1.361 655 M HN 0.487 nan 8.290 nan 0.000 0.408 656 T N -1.578 112.329 114.554 -1.078 0.000 2.915 656 T HA -0.092 4.317 4.350 0.098 0.000 0.269 656 T C 1.643 176.087 174.700 -0.427 0.000 1.071 656 T CA 0.970 62.667 62.100 -0.673 0.000 1.132 656 T CB -0.296 68.292 68.868 -0.467 0.000 0.878 656 T HN 0.385 nan 8.240 nan 0.000 0.479 657 K N 0.200 120.352 120.400 -0.413 0.000 2.155 657 K HA 0.079 4.458 4.320 0.098 0.000 0.203 657 K C 2.424 178.868 176.600 -0.260 0.000 1.052 657 K CA 1.077 57.214 56.287 -0.250 0.000 0.948 657 K CB -0.388 31.997 32.500 -0.192 0.000 0.728 657 K HN 0.387 nan 8.250 nan 0.000 0.448 658 C N 0.064 119.089 119.300 -0.458 0.000 2.432 658 C HA -0.067 4.452 4.460 0.098 0.000 0.282 658 C C 1.104 175.916 174.990 -0.296 0.000 1.388 658 C CA 0.043 58.816 59.018 -0.408 0.000 1.777 658 C CB -0.754 26.651 27.740 -0.559 0.000 1.882 658 C HN 0.552 nan 8.230 nan 0.000 0.520 659 W N 1.017 122.092 121.300 -0.373 0.000 2.937 659 W HA 0.568 5.292 4.660 0.108 0.000 0.435 659 W C 0.553 177.032 176.519 -0.067 0.000 0.912 659 W CA -1.557 55.415 57.345 -0.622 0.000 2.209 659 W CB -1.194 27.671 29.460 -0.993 0.000 1.144 659 W HN 0.175 nan 8.180 nan 0.000 0.762 660 A N 0.579 123.526 122.820 0.211 0.000 2.491 660 A HA 0.027 4.405 4.320 0.098 0.000 0.261 660 A C 0.847 178.658 177.584 0.378 0.000 1.101 660 A CA -0.080 52.099 52.037 0.237 0.000 0.772 660 A CB 0.172 19.247 19.000 0.125 0.000 1.043 660 A HN 0.392 nan 8.150 nan 0.000 0.501 661 Y N 2.455 122.915 120.300 0.267 0.000 2.081 661 Y HA -0.192 4.417 4.550 0.099 0.000 0.280 661 Y C 1.122 177.100 175.900 0.131 0.000 1.163 661 Y CA 2.391 60.626 58.100 0.224 0.000 1.135 661 Y CB 0.090 38.632 38.460 0.137 0.000 0.970 661 Y HN 0.706 nan 8.280 nan 0.000 0.498 662 D N 1.127 121.698 120.400 0.285 0.000 2.358 662 D HA 0.038 4.737 4.640 0.098 0.000 0.258 662 D C -1.814 174.539 176.300 0.087 0.000 1.223 662 D CA -2.270 51.821 54.000 0.152 0.000 0.886 662 D CB 1.049 41.934 40.800 0.140 0.000 1.120 662 D HN 0.143 nan 8.370 nan 0.000 0.482 663 P HA -0.102 nan 4.420 nan 0.000 0.234 663 P C 0.727 178.040 177.300 0.021 0.000 1.167 663 P CA 0.559 63.676 63.100 0.028 0.000 0.763 663 P CB 0.083 31.772 31.700 -0.018 0.000 0.835 664 S N -1.048 114.665 115.700 0.021 0.000 2.527 664 S HA 0.100 4.629 4.470 0.098 0.000 0.222 664 S C 1.721 176.329 174.600 0.013 0.000 0.985 664 S CA -0.068 58.139 58.200 0.012 0.000 0.921 664 S CB -0.416 62.790 63.200 0.010 0.000 0.772 664 S HN 0.053 nan 8.310 nan 0.000 0.529 665 R N 1.175 121.691 120.500 0.027 0.000 2.290 665 R HA 0.276 4.675 4.340 0.098 0.000 0.197 665 R C 0.222 176.525 176.300 0.006 0.000 0.913 665 R CA 0.005 56.118 56.100 0.021 0.000 1.040 665 R CB -0.080 30.243 30.300 0.039 0.000 0.992 665 R HN 0.438 nan 8.270 nan 0.000 0.500 666 R N 2.497 123.003 120.500 0.009 0.000 2.543 666 R HA 0.152 4.551 4.340 0.098 0.000 0.277 666 R C -2.076 174.189 176.300 -0.057 0.000 1.074 666 R CA -1.400 54.688 56.100 -0.021 0.000 1.076 666 R CB 0.005 30.309 30.300 0.007 0.000 0.993 666 R HN -0.030 nan 8.270 nan 0.000 0.459 667 P HA 0.125 nan 4.420 nan 0.000 0.275 667 P C -0.691 176.526 177.300 -0.138 0.000 1.227 667 P CA -0.327 62.722 63.100 -0.086 0.000 0.781 667 P CB 0.770 32.422 31.700 -0.079 0.000 0.906 668 R N 0.990 121.431 120.500 -0.097 0.000 2.801 668 R HA 0.150 4.549 4.340 0.098 0.000 0.273 668 R C 1.189 177.422 176.300 -0.112 0.000 1.080 668 R CA -0.095 55.940 56.100 -0.109 0.000 1.197 668 R CB -0.267 30.023 30.300 -0.017 0.000 1.109 668 R HN 0.363 nan 8.270 nan 0.000 0.535 669 F N -0.308 119.622 119.950 -0.034 0.000 2.293 669 F HA -0.164 4.405 4.527 0.070 0.000 0.300 669 F C 2.533 178.292 175.800 -0.069 0.000 1.086 669 F CA 1.529 59.476 58.000 -0.088 0.000 1.375 669 F CB -0.390 38.525 39.000 -0.141 0.000 1.045 669 F HN 0.572 nan 8.300 nan 0.000 0.516 670 T N -1.218 113.423 114.554 0.144 0.000 2.951 670 T HA -0.157 4.252 4.350 0.098 0.000 0.268 670 T C 1.972 176.717 174.700 0.076 0.000 1.073 670 T CA 1.515 63.671 62.100 0.092 0.000 1.134 670 T CB -0.117 68.796 68.868 0.074 0.000 0.884 670 T HN 0.335 nan 8.240 nan 0.000 0.479 671 E N 0.016 120.250 120.200 0.057 0.000 2.046 671 E HA 0.001 4.410 4.350 0.098 0.000 0.190 671 E C 2.221 178.856 176.600 0.060 0.000 0.982 671 E CA 0.863 57.288 56.400 0.042 0.000 0.800 671 E CB -0.166 29.539 29.700 0.009 0.000 0.756 671 E HN 0.474 nan 8.360 nan 0.000 0.449 672 L N 0.974 122.239 121.223 0.070 0.000 2.042 672 L HA -0.241 4.158 4.340 0.098 0.000 0.210 672 L C 2.700 179.666 176.870 0.160 0.000 1.076 672 L CA 1.367 56.280 54.840 0.122 0.000 0.749 672 L CB -0.489 41.678 42.059 0.181 0.000 0.893 672 L HN 0.126 nan 8.230 nan 0.000 0.432 673 K N 0.473 120.952 120.400 0.131 0.000 2.057 673 K HA -0.193 4.186 4.320 0.098 0.000 0.207 673 K C 2.078 178.824 176.600 0.243 0.000 1.049 673 K CA 1.492 57.861 56.287 0.136 0.000 0.931 673 K CB -0.063 32.463 32.500 0.043 0.000 0.714 673 K HN 0.284 nan 8.250 nan 0.000 0.440 674 A N 0.752 123.669 122.820 0.161 0.000 2.014 674 A HA -0.100 4.279 4.320 0.098 0.000 0.218 674 A C 1.962 179.611 177.584 0.108 0.000 1.163 674 A CA 0.883 53.001 52.037 0.135 0.000 0.652 674 A CB -0.173 18.880 19.000 0.089 0.000 0.808 674 A HN 0.342 nan 8.150 nan 0.000 0.449 675 Q N -0.297 119.566 119.800 0.104 0.000 2.123 675 Q HA 0.090 4.489 4.340 0.098 0.000 0.196 675 Q C 2.059 178.113 176.000 0.090 0.000 0.958 675 Q CA 0.880 56.728 55.803 0.074 0.000 0.841 675 Q CB -0.345 28.424 28.738 0.052 0.000 0.915 675 Q HN 0.690 nan 8.270 nan 0.000 0.455 676 L N 0.554 121.875 121.223 0.163 0.000 2.275 676 L HA -0.099 4.299 4.340 0.098 0.000 0.215 676 L C 2.551 179.485 176.870 0.106 0.000 1.119 676 L CA 0.789 55.742 54.840 0.189 0.000 0.790 676 L CB -0.362 41.892 42.059 0.325 0.000 0.919 676 L HN 0.168 nan 8.230 nan 0.000 0.443 677 S N -0.169 115.588 115.700 0.095 0.000 2.355 677 S HA -0.186 4.343 4.470 0.098 0.000 0.222 677 S C 2.161 176.691 174.600 -0.117 0.000 1.031 677 S CA 2.049 60.148 58.200 -0.168 0.000 0.993 677 S CB -0.267 62.919 63.200 -0.023 0.000 0.859 677 S HN 0.600 nan 8.310 nan 0.000 0.453 678 T N 0.504 115.039 114.554 -0.032 0.000 2.812 678 T HA 0.072 4.481 4.350 0.098 0.000 0.264 678 T C 1.885 176.565 174.700 -0.034 0.000 1.042 678 T CA 1.224 63.306 62.100 -0.030 0.000 1.140 678 T CB -0.776 68.089 68.868 -0.006 0.000 0.870 678 T HN 0.421 nan 8.240 nan 0.000 0.445 679 I N 0.994 121.553 120.570 -0.019 0.000 2.151 679 I HA -0.153 4.076 4.170 0.098 0.000 0.243 679 I C 2.477 178.570 176.117 -0.041 0.000 1.080 679 I CA 1.323 62.612 61.300 -0.019 0.000 1.339 679 I CB -0.437 37.564 38.000 0.001 0.000 1.039 679 I HN 0.208 nan 8.210 nan 0.000 0.409 680 L N 0.655 121.838 121.223 -0.067 0.000 2.017 680 L HA -0.193 4.206 4.340 0.098 0.000 0.208 680 L C 2.476 179.290 176.870 -0.095 0.000 1.073 680 L CA 1.904 56.686 54.840 -0.096 0.000 0.745 680 L CB -0.755 41.206 42.059 -0.164 0.000 0.894 680 L HN 0.129 nan 8.230 nan 0.000 0.432 681 E N 0.133 120.272 120.200 -0.102 0.000 2.070 681 E HA -0.325 4.084 4.350 0.098 0.000 0.197 681 E C 2.053 178.622 176.600 -0.053 0.000 1.004 681 E CA 1.647 58.001 56.400 -0.078 0.000 0.805 681 E CB -0.355 29.302 29.700 -0.072 0.000 0.744 681 E HN 0.767 nan 8.360 nan 0.000 0.451 682 E N 1.046 121.219 120.200 -0.045 0.000 2.130 682 E HA -0.242 4.167 4.350 0.098 0.000 0.196 682 E C 1.925 178.506 176.600 -0.033 0.000 0.998 682 E CA 1.786 58.167 56.400 -0.033 0.000 0.806 682 E CB -0.020 29.665 29.700 -0.026 0.000 0.738 682 E HN 0.043 nan 8.360 nan 0.000 0.459 683 E N 0.460 120.635 120.200 -0.041 0.000 2.190 683 E HA 0.006 4.415 4.350 0.098 0.000 0.191 683 E C 1.536 178.111 176.600 -0.041 0.000 0.978 683 E CA 0.834 57.209 56.400 -0.040 0.000 0.839 683 E CB 0.036 29.708 29.700 -0.046 0.000 0.787 683 E HN 0.196 nan 8.360 nan 0.000 0.473 684 K N -0.423 119.948 120.400 -0.048 0.000 2.360 684 K HA -0.116 4.263 4.320 0.098 0.000 0.201 684 K C 2.031 178.612 176.600 -0.032 0.000 1.046 684 K CA 1.153 57.414 56.287 -0.043 0.000 0.945 684 K CB -0.219 32.250 32.500 -0.051 0.000 0.750 684 K HN 0.246 nan 8.250 nan 0.000 0.464 685 L N 0.356 121.561 121.223 -0.030 0.000 2.249 685 L HA 0.047 4.446 4.340 0.098 0.000 0.207 685 L C 1.177 178.035 176.870 -0.020 0.000 1.090 685 L CA 0.955 55.781 54.840 -0.023 0.000 0.802 685 L CB -0.776 41.270 42.059 -0.022 0.000 0.947 685 L HN 0.382 nan 8.230 nan 0.000 0.453 686 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 686 Q HA 0.000 4.399 4.340 0.098 0.000 0.214 686 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 686 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481