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 2ijm_1_B 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 KAQQEE 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 0.000 176.237 176.300 -0.105 0.000 2.045 414 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 414 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 415 Y N 0.480 120.748 120.300 -0.053 0.000 2.584 415 Y HA 0.257 4.810 4.550 0.004 0.000 0.254 415 Y C 0.419 176.284 175.900 -0.057 0.000 1.177 415 Y CA -0.440 57.623 58.100 -0.061 0.000 1.216 415 Y CB 0.766 39.177 38.460 -0.082 0.000 1.172 415 Y HN 0.301 nan 8.280 nan 0.000 0.529 416 E N 1.978 122.217 120.200 0.065 0.000 2.493 416 E HA 0.083 4.435 4.350 0.004 0.000 0.255 416 E C -0.699 175.912 176.600 0.018 0.000 0.999 416 E CA 0.559 56.977 56.400 0.032 0.000 0.934 416 E CB 0.076 29.783 29.700 0.012 0.000 0.940 416 E HN 0.303 nan 8.360 nan 0.000 0.473 417 I N 4.030 124.610 120.570 0.017 0.000 2.562 417 I HA 0.194 4.366 4.170 0.004 0.000 0.301 417 I C 0.085 176.224 176.117 0.037 0.000 1.003 417 I CA -1.190 60.125 61.300 0.025 0.000 1.127 417 I CB 1.774 39.752 38.000 -0.037 0.000 1.304 417 I HN 0.537 nan 8.210 nan 0.000 0.446 418 Q N 5.084 124.922 119.800 0.063 0.000 2.261 418 Q HA 0.322 4.664 4.340 0.004 0.000 0.252 418 Q C 0.618 176.656 176.000 0.063 0.000 0.915 418 Q CA -0.528 55.300 55.803 0.041 0.000 0.915 418 Q CB 1.585 30.345 28.738 0.037 0.000 1.204 418 Q HN 0.546 nan 8.270 nan 0.000 0.421 419 R N 1.667 122.171 120.500 0.006 0.000 2.249 419 R HA -0.175 4.168 4.340 0.004 0.000 0.230 419 R C 0.503 176.851 176.300 0.080 0.000 1.121 419 R CA 1.508 57.611 56.100 0.005 0.000 0.997 419 R CB 0.337 30.541 30.300 -0.160 0.000 0.867 419 R HN 0.788 nan 8.270 nan 0.000 0.465 420 E N -0.414 119.825 120.200 0.066 0.000 2.371 420 E HA -0.044 4.309 4.350 0.004 0.000 0.194 420 E C 1.373 178.033 176.600 0.099 0.000 1.012 420 E CA 0.597 57.039 56.400 0.071 0.000 0.860 420 E CB 0.182 29.905 29.700 0.039 0.000 0.811 420 E HN 0.251 nan 8.360 nan 0.000 0.502 421 R N 0.194 120.779 120.500 0.142 0.000 2.307 421 R HA 0.092 4.435 4.340 0.004 0.000 0.199 421 R C -0.032 176.427 176.300 0.266 0.000 1.000 421 R CA 0.372 56.578 56.100 0.177 0.000 1.023 421 R CB 0.341 30.791 30.300 0.250 0.000 0.908 421 R HN 0.093 nan 8.270 nan 0.000 0.473 422 I N 1.705 122.434 120.570 0.265 0.000 2.355 422 I HA 0.163 4.336 4.170 0.004 0.000 0.288 422 I C -0.057 176.188 176.117 0.213 0.000 0.999 422 I CA -0.678 60.792 61.300 0.284 0.000 1.163 422 I CB 1.417 39.648 38.000 0.384 0.000 1.316 422 I HN 0.013 nan 8.210 nan 0.000 0.454 423 E N 6.580 126.864 120.200 0.140 0.000 2.046 423 E HA 0.239 4.591 4.350 0.004 0.000 0.279 423 E C -1.036 175.583 176.600 0.032 0.000 0.989 423 E CA -0.821 55.630 56.400 0.086 0.000 0.798 423 E CB 1.183 30.920 29.700 0.061 0.000 1.086 423 E HN 0.436 nan 8.360 nan 0.000 0.399 424 L N 5.079 126.299 121.223 -0.005 0.000 2.418 424 L HA 0.352 4.695 4.340 0.004 0.000 0.274 424 L C 0.406 177.208 176.870 -0.114 0.000 1.135 424 L CA 0.496 55.243 54.840 -0.154 0.000 0.870 424 L CB 0.855 42.747 42.059 -0.279 0.000 1.154 424 L HN 0.613 nan 8.230 nan 0.000 0.462 425 G N 4.898 113.651 108.800 -0.078 0.000 2.641 425 G HA2 0.388 4.351 3.960 0.004 0.000 0.239 425 G HA3 0.388 4.351 3.960 0.004 0.000 0.239 425 G C -0.564 174.393 174.900 0.094 0.000 1.402 425 G CA -0.858 44.244 45.100 0.005 0.000 1.046 425 G HN 0.854 nan 8.290 nan 0.000 0.565 426 R N -2.108 118.468 120.500 0.126 0.000 2.774 426 R HA 0.314 4.656 4.340 0.004 0.000 0.269 426 R C -0.125 176.304 176.300 0.216 0.000 1.068 426 R CA -0.514 55.690 56.100 0.173 0.000 1.180 426 R CB 0.041 30.385 30.300 0.073 0.000 1.077 426 R HN 0.365 nan 8.270 nan 0.000 0.513 427 C N 3.669 122.979 119.300 0.018 0.000 2.585 427 C HA 0.297 4.760 4.460 0.004 0.000 0.406 427 C C 1.493 176.387 174.990 -0.160 0.000 1.312 427 C CA -0.529 58.269 59.018 -0.366 0.000 1.924 427 C CB -1.224 26.283 27.740 -0.389 0.000 2.578 427 C HN 0.953 nan 8.230 nan 0.000 0.580 428 I N 3.774 124.246 120.570 -0.163 0.000 4.240 428 I HA 0.578 4.750 4.170 0.004 0.000 0.331 428 I C 0.547 176.624 176.117 -0.066 0.000 1.381 428 I CA 0.250 61.505 61.300 -0.074 0.000 1.136 428 I CB -0.165 37.813 38.000 -0.038 0.000 1.137 428 I HN 0.772 nan 8.210 nan 0.000 0.411 429 G N 0.840 109.580 108.800 -0.100 0.000 2.322 429 G HA2 0.406 4.369 3.960 0.004 0.000 0.295 429 G HA3 0.406 4.369 3.960 0.004 0.000 0.295 429 G C -2.068 172.790 174.900 -0.070 0.000 1.369 429 G CA -0.672 44.391 45.100 -0.062 0.000 0.821 429 G HN 0.170 nan 8.290 nan 0.000 0.536 430 E N -0.723 119.458 120.200 -0.032 0.000 2.218 430 E HA 0.564 4.917 4.350 0.004 0.000 0.263 430 E C 0.393 177.001 176.600 0.013 0.000 0.879 430 E CA -0.500 55.890 56.400 -0.017 0.000 0.762 430 E CB 2.128 31.816 29.700 -0.019 0.000 1.166 430 E HN 0.765 nan 8.360 nan 0.000 0.415 431 G N 0.896 109.725 108.800 0.048 0.000 2.537 431 G HA2 0.010 3.972 3.960 0.004 0.000 0.297 431 G HA3 0.010 3.972 3.960 0.004 0.000 0.297 431 G C 0.472 175.400 174.900 0.047 0.000 1.310 431 G CA -0.268 44.884 45.100 0.086 0.000 1.027 431 G HN 0.578 nan 8.290 nan 0.000 0.505 432 Q N -1.269 118.539 119.800 0.013 0.000 2.167 432 Q HA -0.036 4.306 4.340 0.004 0.000 0.202 432 Q C 1.558 177.411 176.000 -0.244 0.000 0.970 432 Q CA 1.422 57.126 55.803 -0.166 0.000 0.855 432 Q CB -0.116 28.433 28.738 -0.314 0.000 0.911 432 Q HN 0.550 nan 8.270 nan 0.000 0.438 433 F N -1.030 118.963 119.950 0.073 0.000 2.714 433 F HA 0.346 4.876 4.527 0.004 0.000 0.294 433 F C 1.034 176.803 175.800 -0.051 0.000 1.120 433 F CA 0.681 58.694 58.000 0.020 0.000 1.398 433 F CB 1.252 40.302 39.000 0.083 0.000 1.120 433 F HN 0.131 nan 8.300 nan 0.000 0.589 434 G N -0.871 108.016 108.800 0.145 0.000 2.337 434 G HA2 0.075 4.037 3.960 0.004 0.000 0.298 434 G HA3 0.075 4.037 3.960 0.004 0.000 0.298 434 G C -1.946 172.995 174.900 0.068 0.000 1.335 434 G CA -1.161 43.986 45.100 0.077 0.000 0.875 434 G HN -0.239 nan 8.290 nan 0.000 0.579 435 D N -0.394 120.025 120.400 0.032 0.000 2.399 435 D HA 0.410 5.052 4.640 0.004 0.000 0.241 435 D C 0.397 176.668 176.300 -0.048 0.000 1.133 435 D CA 0.218 54.190 54.000 -0.047 0.000 0.890 435 D CB 1.835 42.558 40.800 -0.129 0.000 1.201 435 D HN 0.268 nan 8.370 nan 0.000 0.432 436 V N 3.104 122.951 119.914 -0.112 0.000 2.427 436 V HA 0.192 4.315 4.120 0.004 0.000 0.286 436 V C 0.203 176.161 176.094 -0.226 0.000 1.034 436 V CA -0.597 61.653 62.300 -0.083 0.000 0.893 436 V CB 1.353 33.160 31.823 -0.027 0.000 0.982 436 V HN 0.452 nan 8.190 nan 0.000 0.452 437 H N 3.261 122.266 119.070 -0.109 0.000 2.569 437 H HA 0.407 4.965 4.556 0.004 0.000 0.357 437 H C -0.234 175.034 175.328 -0.100 0.000 1.153 437 H CA -0.539 55.439 56.048 -0.116 0.000 1.193 437 H CB 2.340 31.989 29.762 -0.188 0.000 1.602 437 H HN 0.795 nan 8.280 nan 0.000 0.523 438 Q N 1.294 121.128 119.800 0.056 0.000 2.312 438 Q HA 0.580 4.923 4.340 0.004 0.000 0.236 438 Q C -0.441 175.572 176.000 0.021 0.000 0.965 438 Q CA -0.649 55.170 55.803 0.027 0.000 0.894 438 Q CB 1.554 30.306 28.738 0.023 0.000 1.225 438 Q HN 0.784 nan 8.270 nan 0.000 0.478 439 G N 0.674 109.479 108.800 0.009 0.000 2.494 439 G HA2 0.471 4.434 3.960 0.004 0.000 0.308 439 G HA3 0.471 4.434 3.960 0.004 0.000 0.308 439 G C -1.885 173.037 174.900 0.036 0.000 1.263 439 G CA -0.421 44.681 45.100 0.003 0.000 0.840 439 G HN 0.984 nan 8.290 nan 0.000 0.479 440 I N -1.349 119.257 120.570 0.060 0.000 2.692 440 I HA 0.784 4.957 4.170 0.004 0.000 0.293 440 I C -2.221 173.993 176.117 0.162 0.000 1.200 440 I CA -1.105 60.250 61.300 0.091 0.000 1.036 440 I CB 2.316 40.348 38.000 0.054 0.000 1.258 440 I HN 0.699 nan 8.210 nan 0.000 0.421 441 Y N 8.694 129.011 120.300 0.029 0.000 2.328 441 Y HA 0.692 5.245 4.550 0.004 0.000 0.333 441 Y C -1.135 174.782 175.900 0.029 0.000 0.958 441 Y CA -1.616 56.507 58.100 0.039 0.000 1.167 441 Y CB 1.560 40.047 38.460 0.045 0.000 1.151 441 Y HN 0.620 nan 8.280 nan 0.000 0.470 442 M N 5.305 124.702 119.600 -0.339 0.000 2.088 442 M HA 0.541 5.023 4.480 0.004 0.000 0.346 442 M C -0.805 175.104 176.300 -0.652 0.000 1.111 442 M CA -0.543 54.500 55.300 -0.429 0.000 1.017 442 M CB 0.744 33.241 32.600 -0.172 0.000 1.568 442 M HN 0.604 nan 8.290 nan 0.000 0.445 443 S N 2.921 118.189 115.700 -0.719 0.000 2.690 443 S HA 0.641 5.113 4.470 0.004 0.000 0.291 443 S C -2.079 172.402 174.600 -0.198 0.000 1.138 443 S CA -1.122 56.793 58.200 -0.475 0.000 1.013 443 S CB 1.040 64.010 63.200 -0.383 0.000 1.053 443 S HN 0.482 nan 8.310 nan 0.000 0.539 444 P HA -0.087 nan 4.420 nan 0.000 0.215 444 P C 0.487 177.751 177.300 -0.060 0.000 1.163 444 P CA 1.270 64.335 63.100 -0.059 0.000 0.894 444 P CB 0.091 31.774 31.700 -0.029 0.000 0.791 445 E N -0.719 119.447 120.200 -0.056 0.000 2.267 445 E HA 0.171 4.524 4.350 0.004 0.000 0.258 445 E C -0.411 176.149 176.600 -0.066 0.000 1.074 445 E CA -0.710 55.661 56.400 -0.048 0.000 0.915 445 E CB 0.430 30.112 29.700 -0.030 0.000 1.186 445 E HN 0.027 nan 8.360 nan 0.000 0.439 446 N N 0.628 119.298 118.700 -0.050 0.000 4.257 446 N HA -0.111 4.631 4.740 0.004 0.000 0.328 446 N C -2.689 172.780 175.510 -0.068 0.000 2.076 446 N CA -0.021 52.999 53.050 -0.050 0.000 3.019 446 N CB -0.984 37.480 38.487 -0.040 0.000 0.311 446 N HN 0.343 nan 8.380 nan 0.000 0.810 447 P HA 0.160 nan 4.420 nan 0.000 0.266 447 P C -0.301 176.961 177.300 -0.064 0.000 1.195 447 P CA 0.017 63.088 63.100 -0.048 0.000 0.768 447 P CB 0.334 32.018 31.700 -0.027 0.000 0.838 448 A N 2.755 125.532 122.820 -0.071 0.000 2.587 448 A HA 0.175 4.497 4.320 0.004 0.000 0.233 448 A C -0.236 177.333 177.584 -0.024 0.000 1.049 448 A CA 0.460 52.452 52.037 -0.075 0.000 0.754 448 A CB -0.605 18.364 19.000 -0.053 0.000 0.977 448 A HN 0.547 nan 8.150 nan 0.000 0.509 449 L N 2.205 123.433 121.223 0.009 0.000 2.381 449 L HA 0.660 5.003 4.340 0.004 0.000 0.274 449 L C 0.397 177.318 176.870 0.085 0.000 0.988 449 L CA -0.039 54.839 54.840 0.063 0.000 0.824 449 L CB 1.458 43.591 42.059 0.123 0.000 1.263 449 L HN 0.905 nan 8.230 nan 0.000 0.410 450 A N 4.846 127.700 122.820 0.057 0.000 2.488 450 A HA 0.581 4.904 4.320 0.004 0.000 0.249 450 A C -0.332 177.287 177.584 0.057 0.000 1.083 450 A CA 0.328 52.395 52.037 0.051 0.000 0.768 450 A CB -0.131 18.889 19.000 0.033 0.000 1.017 450 A HN 1.172 nan 8.150 nan 0.000 0.496 451 V N -0.980 118.966 119.914 0.054 0.000 3.159 451 V HA 0.936 5.059 4.120 0.004 0.000 0.308 451 V C -0.001 176.101 176.094 0.014 0.000 1.190 451 V CA -0.556 61.768 62.300 0.041 0.000 1.037 451 V CB 1.331 33.189 31.823 0.057 0.000 1.060 451 V HN 1.669 nan 8.190 nan 0.000 0.437 452 A N 2.390 125.210 122.820 0.000 0.000 2.312 452 A HA 0.927 5.250 4.320 0.004 0.000 0.326 452 A C -0.659 176.905 177.584 -0.033 0.000 1.172 452 A CA -0.626 51.404 52.037 -0.012 0.000 0.821 452 A CB 0.604 19.601 19.000 -0.005 0.000 1.166 452 A HN 0.939 nan 8.150 nan 0.000 0.493 453 I N 2.049 122.582 120.570 -0.062 0.000 2.410 453 I HA 0.263 4.435 4.170 0.004 0.000 0.286 453 I C -0.213 175.853 176.117 -0.085 0.000 1.009 453 I CA -0.127 61.092 61.300 -0.134 0.000 1.111 453 I CB 1.955 39.737 38.000 -0.364 0.000 1.262 453 I HN 0.557 nan 8.210 nan 0.000 0.443 454 K N 4.962 125.375 120.400 0.021 0.000 2.234 454 K HA 0.489 4.811 4.320 0.004 0.000 0.277 454 K C 0.085 176.867 176.600 0.304 0.000 1.038 454 K CA -0.540 55.846 56.287 0.165 0.000 0.888 454 K CB 1.453 34.084 32.500 0.220 0.000 1.091 454 K HN 0.676 nan 8.250 nan 0.000 0.467 455 T N -1.648 113.015 114.554 0.182 0.000 2.936 455 T HA 0.419 4.771 4.350 0.004 0.000 0.282 455 T C -0.401 174.227 174.700 -0.118 0.000 1.003 455 T CA -0.826 61.363 62.100 0.149 0.000 1.005 455 T CB 1.459 70.407 68.868 0.134 0.000 1.097 455 T HN 0.640 nan 8.240 nan 0.000 0.532 456 C N 2.716 121.840 119.300 -0.293 0.000 2.478 456 C HA 0.521 4.984 4.460 0.004 0.000 0.334 456 C C 1.206 176.091 174.990 -0.175 0.000 1.106 456 C CA -0.780 57.924 59.018 -0.522 0.000 1.363 456 C CB -0.211 26.743 27.740 -1.310 0.000 1.941 456 C HN 1.140 nan 8.230 nan 0.000 0.436 457 K N 2.375 122.741 120.400 -0.056 0.000 2.296 457 K HA 0.078 4.401 4.320 0.004 0.000 0.200 457 K C 0.774 177.369 176.600 -0.008 0.000 1.048 457 K CA 1.197 57.479 56.287 -0.008 0.000 0.966 457 K CB 0.041 32.553 32.500 0.019 0.000 0.754 457 K HN 0.472 nan 8.250 nan 0.000 0.466 458 N N 0.431 119.131 118.700 -0.001 0.000 2.270 458 N HA 0.047 4.789 4.740 0.004 0.000 0.198 458 N C 0.034 175.545 175.510 0.002 0.000 1.117 458 N CA 0.050 53.111 53.050 0.018 0.000 0.845 458 N CB 0.081 38.602 38.487 0.058 0.000 0.980 458 N HN 0.188 nan 8.380 nan 0.000 0.486 459 C N 0.930 120.199 119.300 -0.052 0.000 2.526 459 C HA 0.012 4.475 4.460 0.004 0.000 0.286 459 C C 2.374 177.345 174.990 -0.032 0.000 1.416 459 C CA 0.633 59.612 59.018 -0.064 0.000 1.671 459 C CB -2.053 25.594 27.740 -0.155 0.000 1.650 459 C HN 0.517 nan 8.230 nan 0.000 0.590 460 T N -2.611 111.932 114.554 -0.019 0.000 3.023 460 T HA -0.051 4.302 4.350 0.004 0.000 0.266 460 T C 0.931 175.632 174.700 0.001 0.000 1.093 460 T CA 0.833 62.927 62.100 -0.011 0.000 1.129 460 T CB -0.093 68.770 68.868 -0.010 0.000 0.899 460 T HN 0.435 nan 8.240 nan 0.000 0.491 461 S N 0.977 116.683 115.700 0.011 0.000 2.505 461 S HA 0.170 4.643 4.470 0.004 0.000 0.276 461 S C 0.617 175.233 174.600 0.026 0.000 1.274 461 S CA -0.691 57.522 58.200 0.022 0.000 1.053 461 S CB 0.469 63.690 63.200 0.035 0.000 0.919 461 S HN 0.228 nan 8.310 nan 0.000 0.490 462 D N 3.400 123.813 120.400 0.023 0.000 2.117 462 D HA -0.079 4.563 4.640 0.004 0.000 0.197 462 D C 2.044 178.365 176.300 0.035 0.000 0.987 462 D CA 1.384 55.397 54.000 0.023 0.000 0.829 462 D CB -0.539 40.271 40.800 0.016 0.000 0.961 462 D HN 0.578 nan 8.370 nan 0.000 0.460 463 S N -0.105 115.620 115.700 0.042 0.000 2.353 463 S HA -0.152 4.321 4.470 0.004 0.000 0.222 463 S C 2.160 176.812 174.600 0.086 0.000 1.035 463 S CA 1.273 59.506 58.200 0.056 0.000 1.025 463 S CB -0.397 62.835 63.200 0.053 0.000 0.902 463 S HN 0.055 nan 8.310 nan 0.000 0.440 464 V N 2.402 122.379 119.914 0.104 0.000 2.343 464 V HA -0.149 3.974 4.120 0.004 0.000 0.247 464 V C 2.746 178.908 176.094 0.114 0.000 1.051 464 V CA 2.257 64.661 62.300 0.173 0.000 1.036 464 V CB -0.815 31.112 31.823 0.174 0.000 0.654 464 V HN 0.484 nan 8.190 nan 0.000 0.451 465 R N 0.129 120.665 120.500 0.060 0.000 2.080 465 R HA -0.267 4.076 4.340 0.004 0.000 0.236 465 R C 2.426 178.756 176.300 0.050 0.000 1.137 465 R CA 2.346 58.476 56.100 0.050 0.000 0.943 465 R CB -0.365 29.955 30.300 0.033 0.000 0.846 465 R HN 0.706 nan 8.270 nan 0.000 0.431 466 E N 0.445 120.668 120.200 0.037 0.000 2.130 466 E HA -0.241 4.112 4.350 0.004 0.000 0.196 466 E C 1.714 178.321 176.600 0.012 0.000 0.998 466 E CA 1.752 58.164 56.400 0.020 0.000 0.806 466 E CB 0.119 29.834 29.700 0.024 0.000 0.738 466 E HN 0.326 nan 8.360 nan 0.000 0.459 467 K N -0.375 120.054 120.400 0.048 0.000 2.007 467 K HA -0.106 4.217 4.320 0.004 0.000 0.206 467 K C 1.994 178.548 176.600 -0.075 0.000 1.047 467 K CA 1.286 57.622 56.287 0.082 0.000 0.937 467 K CB -0.398 32.261 32.500 0.265 0.000 0.718 467 K HN 0.113 nan 8.250 nan 0.000 0.438 468 F N 1.690 121.298 119.950 -0.570 0.000 2.065 468 F HA -0.248 4.281 4.527 0.004 0.000 0.298 468 F C 1.693 177.251 175.800 -0.404 0.000 1.112 468 F CA 1.388 58.809 58.000 -0.964 0.000 1.212 468 F CB -0.229 38.197 39.000 -0.957 0.000 0.975 468 F HN -0.080 nan 8.300 nan 0.000 0.476 469 L N 0.322 121.378 121.223 -0.278 0.000 2.291 469 L HA -0.126 4.216 4.340 0.004 0.000 0.214 469 L C 2.276 179.005 176.870 -0.235 0.000 1.120 469 L CA 1.311 55.984 54.840 -0.278 0.000 0.799 469 L CB -1.588 40.414 42.059 -0.096 0.000 0.925 469 L HN 0.299 nan 8.230 nan 0.000 0.446 470 Q N 0.224 119.924 119.800 -0.166 0.000 2.170 470 Q HA -0.241 4.101 4.340 0.004 0.000 0.203 470 Q C 2.098 178.029 176.000 -0.116 0.000 0.976 470 Q CA 1.763 57.503 55.803 -0.104 0.000 0.858 470 Q CB -0.110 28.607 28.738 -0.035 0.000 0.907 470 Q HN 0.583 nan 8.270 nan 0.000 0.433 471 E N -0.910 119.193 120.200 -0.161 0.000 2.097 471 E HA -0.247 4.106 4.350 0.004 0.000 0.196 471 E C 1.635 178.126 176.600 -0.182 0.000 1.000 471 E CA 1.421 57.746 56.400 -0.124 0.000 0.804 471 E CB -0.279 29.314 29.700 -0.178 0.000 0.740 471 E HN 0.462 nan 8.360 nan 0.000 0.454 472 A N 0.379 123.034 122.820 -0.274 0.000 1.897 472 A HA -0.075 4.247 4.320 0.004 0.000 0.215 472 A C 2.118 179.510 177.584 -0.320 0.000 1.181 472 A CA 0.862 52.713 52.037 -0.309 0.000 0.620 472 A CB -0.573 18.240 19.000 -0.311 0.000 0.821 472 A HN 0.298 nan 8.150 nan 0.000 0.443 473 L N -0.201 120.874 121.223 -0.247 0.000 2.043 473 L HA -0.217 4.126 4.340 0.004 0.000 0.212 473 L C 2.801 179.495 176.870 -0.293 0.000 1.075 473 L CA 2.358 57.065 54.840 -0.223 0.000 0.752 473 L CB -0.677 41.295 42.059 -0.145 0.000 0.891 473 L HN 0.385 nan 8.230 nan 0.000 0.432 474 T N -1.307 113.085 114.554 -0.270 0.000 2.770 474 T HA -0.172 4.181 4.350 0.004 0.000 0.263 474 T C 1.895 176.177 174.700 -0.696 0.000 1.039 474 T CA 1.408 63.288 62.100 -0.367 0.000 1.142 474 T CB -0.180 68.635 68.868 -0.088 0.000 0.868 474 T HN 0.212 nan 8.240 nan 0.000 0.435 475 M N 0.575 119.862 119.600 -0.522 0.000 2.213 475 M HA -0.058 4.425 4.480 0.004 0.000 0.263 475 M C 2.569 178.512 176.300 -0.595 0.000 1.062 475 M CA 1.110 56.065 55.300 -0.575 0.000 1.105 475 M CB -0.277 32.103 32.600 -0.367 0.000 1.385 475 M HN 0.032 nan 8.290 nan 0.000 0.417 476 R N 0.874 121.023 120.500 -0.584 0.000 2.117 476 R HA -0.198 4.144 4.340 0.004 0.000 0.243 476 R C 1.694 177.733 176.300 -0.436 0.000 1.143 476 R CA 1.807 57.592 56.100 -0.525 0.000 0.968 476 R CB -0.355 29.682 30.300 -0.438 0.000 0.863 476 R HN 0.556 nan 8.270 nan 0.000 0.444 477 Q N -1.058 118.327 119.800 -0.692 0.000 2.364 477 Q HA -0.031 4.312 4.340 0.004 0.000 0.207 477 Q C -0.061 175.582 176.000 -0.594 0.000 0.970 477 Q CA 0.760 56.121 55.803 -0.736 0.000 0.888 477 Q CB 0.086 28.198 28.738 -1.043 0.000 0.951 477 Q HN 0.222 nan 8.270 nan 0.000 0.469 478 F N -0.139 119.699 119.950 -0.188 0.000 2.492 478 F HA 0.424 4.954 4.527 0.004 0.000 0.327 478 F C -0.120 175.639 175.800 -0.068 0.000 1.079 478 F CA -1.437 56.527 58.000 -0.060 0.000 0.967 478 F CB 1.552 40.448 39.000 -0.174 0.000 1.169 478 F HN -0.235 nan 8.300 nan 0.000 0.472 479 D N 1.671 122.171 120.400 0.168 0.000 2.365 479 D HA 0.161 4.804 4.640 0.004 0.000 0.235 479 D C -1.723 174.439 176.300 -0.230 0.000 1.368 479 D CA -0.158 53.828 54.000 -0.023 0.000 1.001 479 D CB 0.649 41.462 40.800 0.022 0.000 1.364 479 D HN 0.656 nan 8.370 nan 0.000 0.577 480 H N 3.303 122.134 119.070 -0.398 0.000 3.085 480 H HA 0.286 4.844 4.556 0.004 0.000 0.356 480 H C -2.283 172.850 175.328 -0.324 0.000 1.178 480 H CA -1.302 54.431 56.048 -0.525 0.000 1.214 480 H CB 2.501 31.699 29.762 -0.940 0.000 1.881 480 H HN 0.055 nan 8.280 nan 0.000 0.538 481 P HA -0.067 nan 4.420 nan 0.000 0.221 481 P C 0.363 177.275 177.300 -0.646 0.000 1.145 481 P CA 1.243 63.946 63.100 -0.662 0.000 0.795 481 P CB 0.163 31.416 31.700 -0.746 0.000 0.775 482 H N -1.679 117.408 119.070 0.028 0.000 2.475 482 H HA 0.376 4.934 4.556 0.004 0.000 0.276 482 H C 0.227 175.635 175.328 0.133 0.000 1.126 482 H CA -0.269 55.848 56.048 0.115 0.000 1.023 482 H CB 0.367 30.206 29.762 0.128 0.000 1.669 482 H HN 0.197 nan 8.280 nan 0.000 0.573 483 I N 1.161 121.831 120.570 0.166 0.000 2.447 483 I HA 0.076 4.248 4.170 0.004 0.000 0.287 483 I C 0.264 176.427 176.117 0.078 0.000 1.023 483 I CA -0.920 60.466 61.300 0.143 0.000 1.083 483 I CB 3.130 41.176 38.000 0.077 0.000 1.245 483 I HN -0.143 nan 8.210 nan 0.000 0.434 484 V N 7.477 127.465 119.914 0.124 0.000 2.644 484 V HA -0.049 4.074 4.120 0.004 0.000 0.305 484 V C 0.351 176.453 176.094 0.014 0.000 1.053 484 V CA 0.580 62.921 62.300 0.069 0.000 1.186 484 V CB 0.665 32.548 31.823 0.099 0.000 0.895 484 V HN 0.770 nan 8.190 nan 0.000 0.490 485 K N 6.129 126.518 120.400 -0.020 0.000 2.156 485 K HA 0.366 4.689 4.320 0.004 0.000 0.271 485 K C -0.743 175.816 176.600 -0.069 0.000 0.995 485 K CA -0.889 55.369 56.287 -0.049 0.000 0.890 485 K CB 1.447 33.929 32.500 -0.030 0.000 1.073 485 K HN 0.663 nan 8.250 nan 0.000 0.454 486 L N 6.185 127.322 121.223 -0.144 0.000 2.361 486 L HA 0.077 4.419 4.340 0.004 0.000 0.278 486 L C 0.865 177.691 176.870 -0.073 0.000 1.113 486 L CA 0.107 54.818 54.840 -0.215 0.000 0.849 486 L CB 0.484 42.243 42.059 -0.500 0.000 1.155 486 L HN 0.743 nan 8.230 nan 0.000 0.452 487 I N 3.614 124.167 120.570 -0.028 0.000 2.429 487 I HA 0.353 4.526 4.170 0.004 0.000 0.247 487 I C 1.149 177.349 176.117 0.140 0.000 1.099 487 I CA 1.019 62.348 61.300 0.048 0.000 1.422 487 I CB -1.412 36.544 38.000 -0.073 0.000 1.112 487 I HN 0.715 nan 8.210 nan 0.000 0.430 488 G N 0.322 109.136 108.800 0.022 0.000 2.428 488 G HA2 0.505 4.468 3.960 0.004 0.000 0.304 488 G HA3 0.505 4.468 3.960 0.004 0.000 0.304 488 G C -1.543 173.355 174.900 -0.003 0.000 1.303 488 G CA 0.136 45.293 45.100 0.095 0.000 0.825 488 G HN 0.105 nan 8.290 nan 0.000 0.484 489 V N -2.346 117.588 119.914 0.033 0.000 2.962 489 V HA 0.855 4.978 4.120 0.004 0.000 0.313 489 V C -0.635 175.492 176.094 0.056 0.000 1.099 489 V CA -1.166 61.156 62.300 0.037 0.000 0.971 489 V CB 1.904 33.727 31.823 -0.000 0.000 1.028 489 V HN 0.809 nan 8.190 nan 0.000 0.430 490 I N 3.034 123.655 120.570 0.085 0.000 2.390 490 I HA 0.341 4.514 4.170 0.004 0.000 0.283 490 I C 1.151 177.261 176.117 -0.011 0.000 1.016 490 I CA -0.205 61.101 61.300 0.010 0.000 1.151 490 I CB 2.034 39.997 38.000 -0.061 0.000 1.293 490 I HN 0.927 nan 8.210 nan 0.000 0.458 491 T N 0.087 114.631 114.554 -0.017 0.000 3.129 491 T HA 0.198 4.551 4.350 0.004 0.000 0.251 491 T C 0.584 175.260 174.700 -0.040 0.000 1.117 491 T CA -0.088 62.006 62.100 -0.010 0.000 1.034 491 T CB -0.109 68.757 68.868 -0.002 0.000 0.968 491 T HN 0.319 nan 8.240 nan 0.000 0.526 492 E N 2.475 122.627 120.200 -0.081 0.000 2.248 492 E HA 0.377 4.730 4.350 0.004 0.000 0.272 492 E C -0.578 175.929 176.600 -0.154 0.000 1.008 492 E CA -0.682 55.656 56.400 -0.103 0.000 0.856 492 E CB 0.690 30.324 29.700 -0.109 0.000 1.120 492 E HN 0.423 nan 8.360 nan 0.000 0.397 493 N N 2.410 121.031 118.700 -0.131 0.000 2.513 493 N HA 0.196 4.939 4.740 0.004 0.000 0.268 493 N C -2.237 173.148 175.510 -0.207 0.000 1.180 493 N CA -0.851 52.112 53.050 -0.145 0.000 0.948 493 N CB -0.132 38.303 38.487 -0.087 0.000 1.083 493 N HN 0.159 nan 8.380 nan 0.000 0.455 494 P HA 0.066 nan 4.420 nan 0.000 0.271 494 P C -0.667 176.440 177.300 -0.321 0.000 1.220 494 P CA -0.287 62.692 63.100 -0.202 0.000 0.768 494 P CB 0.597 32.266 31.700 -0.053 0.000 0.848 495 V N 4.251 124.103 119.914 -0.104 0.000 2.521 495 V HA 0.089 4.211 4.120 0.004 0.000 0.286 495 V C 0.050 176.347 176.094 0.338 0.000 1.034 495 V CA 0.133 62.447 62.300 0.024 0.000 1.045 495 V CB -0.364 31.502 31.823 0.071 0.000 0.974 495 V HN 0.551 nan 8.190 nan 0.000 0.480 496 W N 4.648 126.048 121.300 0.166 0.000 2.761 496 W HA 0.691 5.354 4.660 0.005 0.000 0.340 496 W C -0.416 176.204 176.519 0.168 0.000 1.072 496 W CA -1.593 55.873 57.345 0.202 0.000 1.215 496 W CB 1.378 30.894 29.460 0.094 0.000 1.420 496 W HN 0.301 nan 8.180 nan 0.000 0.519 497 I N 4.803 125.580 120.570 0.345 0.000 2.406 497 I HA 0.299 4.471 4.170 0.004 0.000 0.290 497 I C -0.385 175.758 176.117 0.044 0.000 0.999 497 I CA -0.935 60.399 61.300 0.057 0.000 1.124 497 I CB 1.269 39.146 38.000 -0.205 0.000 1.289 497 I HN -0.021 nan 8.210 nan 0.000 0.441 498 I N 7.382 127.953 120.570 0.002 0.000 2.339 498 I HA 0.477 4.650 4.170 0.004 0.000 0.290 498 I C 0.003 176.082 176.117 -0.063 0.000 0.994 498 I CA -0.400 60.879 61.300 -0.035 0.000 1.191 498 I CB 1.099 39.051 38.000 -0.080 0.000 1.343 498 I HN 0.650 nan 8.210 nan 0.000 0.458 499 M N 4.019 123.592 119.600 -0.045 0.000 2.704 499 M HA 0.619 5.102 4.480 0.004 0.000 0.284 499 M C -0.412 175.880 176.300 -0.013 0.000 1.275 499 M CA -0.942 54.335 55.300 -0.039 0.000 0.811 499 M CB 2.285 34.863 32.600 -0.037 0.000 1.741 499 M HN 0.511 nan 8.290 nan 0.000 0.458 500 E N 1.330 121.527 120.200 -0.006 0.000 2.415 500 E HA 0.267 4.619 4.350 0.004 0.000 0.262 500 E C -1.257 175.346 176.600 0.005 0.000 1.038 500 E CA -0.547 55.856 56.400 0.006 0.000 0.921 500 E CB 1.141 30.841 29.700 0.000 0.000 0.950 500 E HN 0.686 nan 8.360 nan 0.000 0.438 501 L N 3.534 124.763 121.223 0.009 0.000 2.281 501 L HA 0.209 4.552 4.340 0.004 0.000 0.285 501 L C -0.967 175.902 176.870 -0.002 0.000 1.074 501 L CA -0.816 54.028 54.840 0.006 0.000 0.817 501 L CB 0.655 42.721 42.059 0.013 0.000 1.168 501 L HN 0.818 nan 8.230 nan 0.000 0.434 502 C N 3.316 122.610 119.300 -0.009 0.000 2.168 502 C HA 0.157 4.619 4.460 0.004 0.000 0.333 502 C C 1.850 176.827 174.990 -0.021 0.000 1.106 502 C CA -0.445 58.558 59.018 -0.025 0.000 1.574 502 C CB -0.155 27.563 27.740 -0.036 0.000 2.055 502 C HN 0.928 nan 8.230 nan 0.000 0.473 503 T N -0.078 114.469 114.554 -0.013 0.000 2.833 503 T HA -0.127 4.226 4.350 0.004 0.000 0.269 503 T C 1.160 175.868 174.700 0.014 0.000 1.054 503 T CA 1.266 63.369 62.100 0.005 0.000 1.135 503 T CB -0.226 68.651 68.868 0.015 0.000 0.869 503 T HN 0.654 nan 8.240 nan 0.000 0.466 504 L N 1.170 122.391 121.223 -0.004 0.000 2.627 504 L HA 0.367 4.709 4.340 0.004 0.000 0.233 504 L C 1.748 178.640 176.870 0.037 0.000 1.144 504 L CA 0.012 54.875 54.840 0.038 0.000 0.892 504 L CB -1.480 40.598 42.059 0.031 0.000 1.039 504 L HN 0.686 nan 8.230 nan 0.000 0.442 505 G N 0.984 109.784 108.800 -0.001 0.000 2.598 505 G HA2 -0.260 3.703 3.960 0.004 0.000 0.244 505 G HA3 -0.260 3.703 3.960 0.004 0.000 0.244 505 G C -0.262 174.634 174.900 -0.006 0.000 1.302 505 G CA -0.461 44.644 45.100 0.010 0.000 0.903 505 G HN 0.399 nan 8.290 nan 0.000 0.575 506 E N -0.001 120.211 120.200 0.020 0.000 2.392 506 E HA 0.286 4.638 4.350 0.004 0.000 0.264 506 E C 1.432 178.055 176.600 0.039 0.000 1.024 506 E CA -0.221 56.188 56.400 0.016 0.000 0.903 506 E CB 1.118 30.835 29.700 0.028 0.000 0.963 506 E HN 0.520 nan 8.360 nan 0.000 0.432 507 L N 4.083 125.309 121.223 0.005 0.000 2.046 507 L HA -0.172 4.171 4.340 0.004 0.000 0.208 507 L C 2.107 179.054 176.870 0.128 0.000 1.077 507 L CA 1.773 56.627 54.840 0.023 0.000 0.747 507 L CB -0.267 41.771 42.059 -0.035 0.000 0.896 507 L HN 0.495 nan 8.230 nan 0.000 0.432 508 R N -0.835 119.726 120.500 0.102 0.000 2.097 508 R HA -0.166 4.177 4.340 0.004 0.000 0.236 508 R C 2.216 178.582 176.300 0.110 0.000 1.135 508 R CA 1.941 58.108 56.100 0.113 0.000 0.934 508 R CB -0.767 29.596 30.300 0.103 0.000 0.846 508 R HN 0.420 nan 8.270 nan 0.000 0.431 509 S N 0.678 116.439 115.700 0.101 0.000 2.382 509 S HA -0.158 4.315 4.470 0.004 0.000 0.228 509 S C 1.565 176.222 174.600 0.095 0.000 1.027 509 S CA 1.179 59.428 58.200 0.082 0.000 0.991 509 S CB -0.387 62.856 63.200 0.072 0.000 0.823 509 S HN 0.291 nan 8.310 nan 0.000 0.469 510 F N 2.451 122.400 119.950 -0.002 0.000 2.095 510 F HA -0.128 4.401 4.527 0.005 0.000 0.298 510 F C 1.814 177.625 175.800 0.018 0.000 1.104 510 F CA 1.395 59.393 58.000 -0.004 0.000 1.232 510 F CB -0.358 38.619 39.000 -0.039 0.000 0.987 510 F HN 0.091 nan 8.300 nan 0.000 0.475 511 L N -0.341 120.973 121.223 0.151 0.000 2.093 511 L HA -0.203 4.139 4.340 0.004 0.000 0.208 511 L C 2.473 179.335 176.870 -0.013 0.000 1.085 511 L CA 1.304 56.201 54.840 0.095 0.000 0.755 511 L CB -0.842 41.324 42.059 0.179 0.000 0.904 511 L HN 0.222 nan 8.230 nan 0.000 0.435 512 Q N -0.544 119.248 119.800 -0.013 0.000 2.119 512 Q HA -0.146 4.197 4.340 0.004 0.000 0.201 512 Q C 2.351 178.280 176.000 -0.119 0.000 0.972 512 Q CA 1.213 56.983 55.803 -0.055 0.000 0.847 512 Q CB -0.077 28.655 28.738 -0.009 0.000 0.903 512 Q HN 0.334 nan 8.270 nan 0.000 0.433 513 V N 0.681 120.523 119.914 -0.120 0.000 2.626 513 V HA -0.204 3.918 4.120 0.004 0.000 0.252 513 V C 1.255 177.238 176.094 -0.186 0.000 1.067 513 V CA 1.634 63.855 62.300 -0.133 0.000 1.081 513 V CB -0.227 31.518 31.823 -0.130 0.000 0.686 513 V HN 0.255 nan 8.190 nan 0.000 0.468 514 R N -0.226 120.117 120.500 -0.262 0.000 2.652 514 R HA 0.175 4.517 4.340 0.004 0.000 0.372 514 R C 1.665 177.804 176.300 -0.268 0.000 1.104 514 R CA -0.196 55.749 56.100 -0.258 0.000 1.072 514 R CB 0.172 30.246 30.300 -0.376 0.000 1.367 514 R HN 0.512 nan 8.270 nan 0.000 0.577 515 K N 0.034 120.149 120.400 -0.475 0.000 2.286 515 K HA -0.197 4.126 4.320 0.004 0.000 0.203 515 K C 0.499 176.584 176.600 -0.858 0.000 1.045 515 K CA 1.614 57.369 56.287 -0.887 0.000 0.935 515 K CB -0.089 31.705 32.500 -1.176 0.000 0.737 515 K HN 0.391 nan 8.250 nan 0.000 0.460 516 Y N 0.954 121.129 120.300 -0.209 0.000 2.498 516 Y HA 0.137 4.689 4.550 0.003 0.000 0.259 516 Y C 2.264 178.118 175.900 -0.076 0.000 1.086 516 Y CA 0.028 58.045 58.100 -0.138 0.000 1.287 516 Y CB 0.617 39.009 38.460 -0.112 0.000 1.146 516 Y HN 0.030 nan 8.280 nan 0.000 0.523 517 S N 0.201 115.923 115.700 0.037 0.000 2.478 517 S HA 0.125 4.598 4.470 0.004 0.000 0.222 517 S C 0.512 175.131 174.600 0.031 0.000 1.008 517 S CA 0.235 58.451 58.200 0.026 0.000 0.928 517 S CB -0.002 63.190 63.200 -0.012 0.000 0.781 517 S HN 0.168 nan 8.310 nan 0.000 0.518 518 L N 4.394 125.637 121.223 0.032 0.000 2.259 518 L HA 0.300 4.643 4.340 0.004 0.000 0.288 518 L C -0.046 176.880 176.870 0.092 0.000 1.051 518 L CA -0.778 54.116 54.840 0.091 0.000 0.824 518 L CB 0.589 42.745 42.059 0.161 0.000 1.206 518 L HN 0.246 nan 8.230 nan 0.000 0.429 519 D N 2.941 123.372 120.400 0.052 0.000 2.398 519 D HA -0.018 4.625 4.640 0.004 0.000 0.247 519 D C 1.088 177.385 176.300 -0.005 0.000 1.227 519 D CA -0.536 53.481 54.000 0.029 0.000 0.980 519 D CB 1.462 42.269 40.800 0.012 0.000 1.106 519 D HN 0.326 nan 8.370 nan 0.000 0.493 520 L N -0.058 121.155 121.223 -0.018 0.000 2.056 520 L HA -0.168 4.175 4.340 0.004 0.000 0.207 520 L C 2.433 179.252 176.870 -0.084 0.000 1.078 520 L CA 1.709 56.520 54.840 -0.049 0.000 0.749 520 L CB -0.577 41.460 42.059 -0.037 0.000 0.901 520 L HN 0.614 nan 8.230 nan 0.000 0.433 521 A N -1.109 121.666 122.820 -0.077 0.000 1.978 521 A HA -0.201 4.122 4.320 0.004 0.000 0.220 521 A C 2.391 179.876 177.584 -0.166 0.000 1.170 521 A CA 2.022 54.001 52.037 -0.096 0.000 0.636 521 A CB -0.517 18.442 19.000 -0.069 0.000 0.810 521 A HN 0.488 nan 8.150 nan 0.000 0.448 522 S N -0.218 115.360 115.700 -0.202 0.000 2.355 522 S HA -0.057 4.415 4.470 0.004 0.000 0.222 522 S C 1.826 175.965 174.600 -0.769 0.000 1.031 522 S CA 1.382 59.327 58.200 -0.424 0.000 0.993 522 S CB -0.436 62.618 63.200 -0.243 0.000 0.859 522 S HN 0.539 nan 8.310 nan 0.000 0.453 523 L N 1.022 122.008 121.223 -0.395 0.000 2.046 523 L HA -0.102 4.241 4.340 0.004 0.000 0.208 523 L C 2.162 178.926 176.870 -0.178 0.000 1.077 523 L CA 1.175 55.866 54.840 -0.249 0.000 0.747 523 L CB -0.672 41.307 42.059 -0.132 0.000 0.896 523 L HN 0.299 nan 8.230 nan 0.000 0.432 524 I N -0.511 119.970 120.570 -0.150 0.000 2.315 524 I HA -0.272 3.901 4.170 0.004 0.000 0.248 524 I C 2.512 178.619 176.117 -0.017 0.000 1.117 524 I CA 0.784 62.049 61.300 -0.059 0.000 1.404 524 I CB -0.207 37.762 38.000 -0.053 0.000 1.071 524 I HN 0.214 nan 8.210 nan 0.000 0.419 525 L N 0.759 121.909 121.223 -0.122 0.000 2.012 525 L HA -0.261 4.082 4.340 0.004 0.000 0.210 525 L C 2.459 179.390 176.870 0.101 0.000 1.073 525 L CA 2.048 56.862 54.840 -0.044 0.000 0.748 525 L CB -0.881 41.088 42.059 -0.148 0.000 0.891 525 L HN 0.212 nan 8.230 nan 0.000 0.431 526 Y N -0.646 119.695 120.300 0.068 0.000 2.181 526 Y HA -0.230 4.323 4.550 0.004 0.000 0.288 526 Y C 2.556 178.497 175.900 0.070 0.000 1.146 526 Y CA 0.460 58.584 58.100 0.039 0.000 1.164 526 Y CB -0.739 37.740 38.460 0.033 0.000 0.982 526 Y HN 0.367 nan 8.280 nan 0.000 0.515 527 A N 0.170 123.132 122.820 0.237 0.000 1.883 527 A HA -0.281 4.041 4.320 0.004 0.000 0.217 527 A C 2.021 179.807 177.584 0.337 0.000 1.186 527 A CA 1.770 53.958 52.037 0.252 0.000 0.624 527 A CB -1.416 17.664 19.000 0.134 0.000 0.822 527 A HN 0.645 nan 8.150 nan 0.000 0.444 528 Y N 0.529 120.912 120.300 0.138 0.000 2.128 528 Y HA -0.300 4.253 4.550 0.004 0.000 0.284 528 Y C 2.593 178.501 175.900 0.013 0.000 1.154 528 Y CA 2.455 60.607 58.100 0.085 0.000 1.149 528 Y CB -0.337 38.142 38.460 0.031 0.000 0.976 528 Y HN 0.432 nan 8.280 nan 0.000 0.505 529 Q N -0.401 119.311 119.800 -0.147 0.000 2.084 529 Q HA -0.205 4.138 4.340 0.004 0.000 0.202 529 Q C 2.216 178.009 176.000 -0.345 0.000 0.978 529 Q CA 1.664 57.170 55.803 -0.494 0.000 0.844 529 Q CB -0.343 28.029 28.738 -0.611 0.000 0.898 529 Q HN 0.536 nan 8.270 nan 0.000 0.426 530 L N 0.852 122.012 121.223 -0.106 0.000 2.083 530 L HA -0.176 4.167 4.340 0.004 0.000 0.209 530 L C 2.365 179.102 176.870 -0.221 0.000 1.083 530 L CA 2.236 57.056 54.840 -0.032 0.000 0.752 530 L CB -0.678 41.499 42.059 0.197 0.000 0.899 530 L HN 0.209 nan 8.230 nan 0.000 0.433 531 S N -1.839 113.703 115.700 -0.263 0.000 2.402 531 S HA -0.196 4.277 4.470 0.004 0.000 0.229 531 S C 2.049 176.391 174.600 -0.430 0.000 1.021 531 S CA 1.394 59.297 58.200 -0.495 0.000 0.974 531 S CB -1.377 61.665 63.200 -0.263 0.000 0.800 531 S HN 0.708 nan 8.310 nan 0.000 0.484 532 T N 0.075 114.374 114.554 -0.425 0.000 2.777 532 T HA 0.137 4.490 4.350 0.004 0.000 0.266 532 T C 2.028 176.517 174.700 -0.351 0.000 1.040 532 T CA 1.201 63.129 62.100 -0.288 0.000 1.141 532 T CB -0.997 67.775 68.868 -0.161 0.000 0.868 532 T HN 0.564 nan 8.240 nan 0.000 0.444 533 A N 1.674 124.276 122.820 -0.364 0.000 1.902 533 A HA 0.157 4.480 4.320 0.004 0.000 0.217 533 A C 2.477 179.790 177.584 -0.453 0.000 1.181 533 A CA 1.502 53.239 52.037 -0.500 0.000 0.623 533 A CB -0.894 17.997 19.000 -0.183 0.000 0.818 533 A HN 0.563 nan 8.150 nan 0.000 0.443 534 L N -1.051 119.815 121.223 -0.594 0.000 2.156 534 L HA -0.087 4.256 4.340 0.004 0.000 0.208 534 L C 3.055 179.435 176.870 -0.817 0.000 1.095 534 L CA 0.762 55.044 54.840 -0.929 0.000 0.770 534 L CB -0.515 40.459 42.059 -1.810 0.000 0.914 534 L HN 0.424 nan 8.230 nan 0.000 0.439 535 A N -0.255 122.251 122.820 -0.524 0.000 1.902 535 A HA -0.301 4.022 4.320 0.004 0.000 0.217 535 A C 2.211 179.719 177.584 -0.128 0.000 1.181 535 A CA 1.719 53.660 52.037 -0.161 0.000 0.623 535 A CB -0.903 18.064 19.000 -0.054 0.000 0.818 535 A HN 0.495 nan 8.150 nan 0.000 0.443 536 Y N 0.429 120.541 120.300 -0.313 0.000 2.181 536 Y HA -0.155 4.397 4.550 0.005 0.000 0.288 536 Y C 1.941 177.697 175.900 -0.239 0.000 1.146 536 Y CA 1.871 59.808 58.100 -0.272 0.000 1.164 536 Y CB -0.253 37.921 38.460 -0.477 0.000 0.982 536 Y HN 0.209 nan 8.280 nan 0.000 0.515 537 L N 0.190 121.226 121.223 -0.311 0.000 2.056 537 L HA -0.199 4.144 4.340 0.004 0.000 0.207 537 L C 2.589 179.368 176.870 -0.153 0.000 1.078 537 L CA 1.854 56.501 54.840 -0.322 0.000 0.749 537 L CB -0.641 41.332 42.059 -0.143 0.000 0.901 537 L HN 0.333 nan 8.230 nan 0.000 0.433 538 E N 0.330 120.462 120.200 -0.113 0.000 2.085 538 E HA -0.269 4.083 4.350 0.004 0.000 0.194 538 E C 2.227 178.809 176.600 -0.029 0.000 0.994 538 E CA 1.683 58.086 56.400 0.004 0.000 0.801 538 E CB 0.032 29.797 29.700 0.109 0.000 0.743 538 E HN 0.473 nan 8.360 nan 0.000 0.453 539 S N -0.181 115.457 115.700 -0.103 0.000 2.465 539 S HA -0.084 4.388 4.470 0.004 0.000 0.241 539 S C 1.456 175.986 174.600 -0.118 0.000 1.000 539 S CA 0.786 58.923 58.200 -0.105 0.000 0.964 539 S CB 0.024 63.145 63.200 -0.131 0.000 0.763 539 S HN 0.074 nan 8.310 nan 0.000 0.512 540 K N 0.785 121.097 120.400 -0.147 0.000 2.373 540 K HA 0.295 4.617 4.320 0.004 0.000 0.202 540 K C 0.164 176.807 176.600 0.072 0.000 1.025 540 K CA -0.134 56.120 56.287 -0.055 0.000 1.115 540 K CB -0.056 32.402 32.500 -0.071 0.000 0.858 540 K HN 0.464 nan 8.250 nan 0.000 0.525 541 R N 0.265 120.802 120.500 0.061 0.000 3.525 541 R HA -0.202 4.141 4.340 0.004 0.000 0.276 541 R C -0.491 175.907 176.300 0.163 0.000 1.116 541 R CA 0.361 56.515 56.100 0.091 0.000 0.745 541 R CB -2.409 27.932 30.300 0.067 0.000 1.185 541 R HN 0.106 nan 8.270 nan 0.000 0.454 542 F N 0.527 120.501 119.950 0.039 0.000 2.410 542 F HA 0.391 4.920 4.527 0.004 0.000 0.349 542 F C 0.259 176.111 175.800 0.086 0.000 1.117 542 F CA -0.895 57.162 58.000 0.095 0.000 1.104 542 F CB 1.133 40.215 39.000 0.138 0.000 1.122 542 F HN -0.187 nan 8.300 nan 0.000 0.483 543 V N 7.284 126.868 119.914 -0.551 0.000 2.370 543 V HA 0.095 4.218 4.120 0.004 0.000 0.279 543 V C 1.026 176.729 176.094 -0.653 0.000 1.029 543 V CA -0.376 61.709 62.300 -0.359 0.000 0.870 543 V CB 0.902 32.637 31.823 -0.147 0.000 0.984 543 V HN 0.873 nan 8.190 nan 0.000 0.451 544 H N 5.192 124.069 119.070 -0.322 0.000 2.317 544 H HA 0.035 4.594 4.556 0.004 0.000 0.304 544 H C 1.498 176.740 175.328 -0.144 0.000 1.067 544 H CA 1.887 57.828 56.048 -0.179 0.000 1.352 544 H CB 0.419 30.183 29.762 0.004 0.000 1.398 544 H HN 0.725 nan 8.280 nan 0.000 0.510 545 R N -0.834 119.761 120.500 0.159 0.000 3.728 545 R HA -0.154 4.188 4.340 0.004 0.000 0.478 545 R C -0.620 175.786 176.300 0.176 0.000 0.932 545 R CA 1.132 57.293 56.100 0.101 0.000 1.317 545 R CB -1.407 28.700 30.300 -0.322 0.000 1.987 545 R HN 0.308 nan 8.270 nan 0.000 0.509 546 D N 0.291 120.903 120.400 0.354 0.000 3.256 546 D HA 0.261 4.904 4.640 0.004 0.000 0.332 546 D C -0.767 175.595 176.300 0.102 0.000 1.327 546 D CA -0.236 53.884 54.000 0.200 0.000 0.735 546 D CB 0.277 41.132 40.800 0.092 0.000 1.280 546 D HN 0.161 nan 8.370 nan 0.000 0.572 547 I N 1.422 122.026 120.570 0.057 0.000 2.396 547 I HA 0.600 4.772 4.170 0.004 0.000 0.289 547 I C 0.418 176.552 176.117 0.028 0.000 1.056 547 I CA -0.100 61.162 61.300 -0.063 0.000 1.365 547 I CB 1.125 39.166 38.000 0.068 0.000 1.407 547 I HN 0.190 nan 8.210 nan 0.000 0.509 548 A N 4.497 127.275 122.820 -0.070 0.000 2.597 548 A HA 0.696 5.018 4.320 0.004 0.000 0.292 548 A C 0.363 177.941 177.584 -0.010 0.000 1.057 548 A CA -0.067 51.910 52.037 -0.099 0.000 0.674 548 A CB 0.785 19.352 19.000 -0.722 0.000 1.278 548 A HN 0.719 nan 8.150 nan 0.000 0.416 549 A N 0.767 123.658 122.820 0.118 0.000 1.978 549 A HA -0.148 4.174 4.320 0.004 0.000 0.220 549 A C 1.923 179.524 177.584 0.029 0.000 1.170 549 A CA 2.126 54.220 52.037 0.095 0.000 0.636 549 A CB -0.603 18.493 19.000 0.159 0.000 0.810 549 A HN 1.250 nan 8.150 nan 0.000 0.448 550 R N -0.683 119.810 120.500 -0.012 0.000 2.241 550 R HA -0.020 4.322 4.340 0.004 0.000 0.224 550 R C 0.585 176.853 176.300 -0.054 0.000 1.101 550 R CA 1.641 57.718 56.100 -0.038 0.000 0.995 550 R CB -0.384 29.868 30.300 -0.081 0.000 0.870 550 R HN 0.329 nan 8.270 nan 0.000 0.463 551 N N 0.408 119.063 118.700 -0.075 0.000 2.230 551 N HA 0.118 4.861 4.740 0.004 0.000 0.202 551 N C -0.967 174.509 175.510 -0.057 0.000 1.119 551 N CA 0.088 53.097 53.050 -0.068 0.000 0.851 551 N CB 1.132 39.567 38.487 -0.086 0.000 0.990 551 N HN -0.010 nan 8.380 nan 0.000 0.497 552 V N 1.559 121.447 119.914 -0.042 0.000 2.483 552 V HA 0.463 4.586 4.120 0.004 0.000 0.295 552 V C 0.144 176.209 176.094 -0.049 0.000 1.035 552 V CA -0.721 61.555 62.300 -0.040 0.000 0.896 552 V CB 2.245 34.048 31.823 -0.033 0.000 0.986 552 V HN -0.045 nan 8.190 nan 0.000 0.447 553 L N 3.906 125.096 121.223 -0.054 0.000 2.333 553 L HA 0.683 5.025 4.340 0.004 0.000 0.269 553 L C -0.755 176.026 176.870 -0.148 0.000 1.010 553 L CA -0.947 53.847 54.840 -0.076 0.000 0.818 553 L CB 2.294 44.333 42.059 -0.033 0.000 1.306 553 L HN 0.347 nan 8.230 nan 0.000 0.430 554 V N 1.019 120.805 119.914 -0.213 0.000 2.347 554 V HA 0.208 4.331 4.120 0.004 0.000 0.280 554 V C 0.574 176.535 176.094 -0.223 0.000 1.021 554 V CA -0.154 61.930 62.300 -0.360 0.000 0.847 554 V CB 1.186 32.566 31.823 -0.738 0.000 0.990 554 V HN 0.895 nan 8.190 nan 0.000 0.444 555 S N 2.692 118.296 115.700 -0.160 0.000 2.406 555 S HA 0.049 4.522 4.470 0.004 0.000 0.224 555 S C 0.821 175.376 174.600 -0.075 0.000 1.030 555 S CA 0.910 59.058 58.200 -0.086 0.000 0.958 555 S CB 0.153 63.324 63.200 -0.050 0.000 0.811 555 S HN 0.983 nan 8.310 nan 0.000 0.489 556 S N -0.327 115.311 115.700 -0.103 0.000 2.636 556 S HA 0.396 4.869 4.470 0.004 0.000 0.268 556 S C -0.170 174.393 174.600 -0.062 0.000 1.159 556 S CA -0.764 57.411 58.200 -0.041 0.000 0.815 556 S CB 0.431 63.640 63.200 0.015 0.000 1.130 556 S HN -0.041 nan 8.310 nan 0.000 0.471 557 N N 1.662 120.408 118.700 0.077 0.000 2.348 557 N HA -0.045 4.698 4.740 0.004 0.000 0.185 557 N C 0.453 176.142 175.510 0.298 0.000 1.019 557 N CA 1.794 54.979 53.050 0.226 0.000 0.880 557 N CB -0.338 38.312 38.487 0.271 0.000 0.965 557 N HN 0.788 nan 8.380 nan 0.000 0.437 558 D N -1.951 118.576 120.400 0.211 0.000 2.623 558 D HA 0.135 4.777 4.640 0.004 0.000 0.252 558 D C -0.700 175.744 176.300 0.240 0.000 1.294 558 D CA -0.473 53.685 54.000 0.263 0.000 0.824 558 D CB -0.820 40.076 40.800 0.161 0.000 1.070 558 D HN -0.022 nan 8.370 nan 0.000 0.487 559 C N 1.408 120.802 119.300 0.156 0.000 2.727 559 C HA 0.602 5.065 4.460 0.004 0.000 0.369 559 C C -0.617 174.370 174.990 -0.005 0.000 1.067 559 C CA -0.544 58.564 59.018 0.149 0.000 1.273 559 C CB 0.165 27.976 27.740 0.118 0.000 1.778 559 C HN 0.262 nan 8.230 nan 0.000 0.467 560 V N 3.929 123.857 119.914 0.024 0.000 2.732 560 V HA 0.747 4.870 4.120 0.004 0.000 0.310 560 V C -0.717 175.442 176.094 0.108 0.000 1.053 560 V CA -0.486 61.766 62.300 -0.081 0.000 0.957 560 V CB 1.742 33.427 31.823 -0.229 0.000 1.018 560 V HN 0.820 nan 8.190 nan 0.000 0.452 561 K N 3.616 124.040 120.400 0.040 0.000 2.443 561 K HA 0.506 4.828 4.320 0.004 0.000 0.252 561 K C -1.240 175.398 176.600 0.063 0.000 0.933 561 K CA -0.761 55.580 56.287 0.090 0.000 0.792 561 K CB 2.773 35.309 32.500 0.060 0.000 1.185 561 K HN 0.710 nan 8.250 nan 0.000 0.425 562 L N 2.705 123.985 121.223 0.095 0.000 2.410 562 L HA 0.186 4.528 4.340 0.004 0.000 0.273 562 L C 0.412 177.375 176.870 0.156 0.000 1.144 562 L CA 0.473 55.351 54.840 0.062 0.000 0.863 562 L CB 0.530 42.615 42.059 0.043 0.000 1.140 562 L HN 0.870 nan 8.230 nan 0.000 0.463 563 G N 2.283 111.116 108.800 0.055 0.000 2.971 563 G HA2 0.303 4.266 3.960 0.004 0.000 0.235 563 G HA3 0.303 4.266 3.960 0.004 0.000 0.235 563 G C -0.774 174.064 174.900 -0.103 0.000 1.351 563 G CA -0.376 44.784 45.100 0.100 0.000 1.039 563 G HN 0.722 nan 8.290 nan 0.000 0.563 564 D N -1.824 118.571 120.400 -0.009 0.000 3.830 564 D HA -0.147 4.496 4.640 0.004 0.000 0.247 564 D C -1.099 175.021 176.300 -0.300 0.000 1.073 564 D CA 0.474 54.432 54.000 -0.071 0.000 1.116 564 D CB -1.124 39.657 40.800 -0.032 0.000 0.909 564 D HN 0.265 nan 8.370 nan 0.000 0.418 565 F N 0.250 120.220 119.950 0.033 0.000 2.522 565 F HA 0.573 5.102 4.527 0.004 0.000 0.324 565 F C 1.808 177.620 175.800 0.019 0.000 1.077 565 F CA -0.138 57.876 58.000 0.022 0.000 0.944 565 F CB 1.710 40.736 39.000 0.043 0.000 1.175 565 F HN 0.162 nan 8.300 nan 0.000 0.468 566 G N 1.324 110.291 108.800 0.278 0.000 2.433 566 G HA2 -0.150 3.813 3.960 0.004 0.000 0.216 566 G HA3 -0.150 3.813 3.960 0.004 0.000 0.216 566 G C 1.035 175.822 174.900 -0.187 0.000 1.186 566 G CA 1.769 47.134 45.100 0.441 0.000 0.779 566 G HN 0.615 nan 8.290 nan 0.000 0.543 567 L N -2.922 118.212 121.223 -0.149 0.000 2.953 567 L HA 0.530 4.873 4.340 0.004 0.000 0.258 567 L C 0.767 177.612 176.870 -0.043 0.000 1.100 567 L CA 0.914 55.643 54.840 -0.184 0.000 0.971 567 L CB 0.153 42.097 42.059 -0.191 0.000 1.474 567 L HN 0.213 nan 8.230 nan 0.000 0.540 585 P HA 0.129 nan 4.420 nan 0.000 0.237 585 P C 1.242 178.779 177.300 0.396 0.000 1.723 585 P CA 0.093 63.340 63.100 0.247 0.000 0.882 585 P CB -0.162 31.617 31.700 0.131 0.000 1.810 586 I N 0.674 121.411 120.570 0.278 0.000 2.145 586 I HA -0.262 3.911 4.170 0.004 0.000 0.244 586 I C 1.811 178.038 176.117 0.183 0.000 1.075 586 I CA 1.742 63.146 61.300 0.173 0.000 1.332 586 I CB -1.013 37.033 38.000 0.076 0.000 1.033 586 I HN 0.205 nan 8.210 nan 0.000 0.410 587 K N -0.912 119.636 120.400 0.246 0.000 2.504 587 K HA -0.124 4.199 4.320 0.004 0.000 0.195 587 K C 1.780 178.367 176.600 -0.022 0.000 1.036 587 K CA 0.647 56.967 56.287 0.055 0.000 0.984 587 K CB 0.031 32.452 32.500 -0.132 0.000 0.788 587 K HN 0.463 nan 8.250 nan 0.000 0.488 588 W N 0.144 121.577 121.300 0.222 0.000 2.993 588 W HA 0.243 4.905 4.660 0.004 0.000 0.290 588 W C 0.375 177.100 176.519 0.344 0.000 1.203 588 W CA -0.448 57.072 57.345 0.291 0.000 1.582 588 W CB 0.241 29.846 29.460 0.241 0.000 1.033 588 W HN 0.002 nan 8.180 nan 0.000 0.594 589 M N 0.803 120.619 119.600 0.360 0.000 2.238 589 M HA 0.284 4.767 4.480 0.004 0.000 0.347 589 M C 0.733 176.785 176.300 -0.413 0.000 1.173 589 M CA -0.071 55.283 55.300 0.089 0.000 1.147 589 M CB 0.895 33.517 32.600 0.037 0.000 1.547 589 M HN -0.248 nan 8.290 nan 0.000 0.455 590 A N 4.439 126.883 122.820 -0.626 0.000 2.466 590 A HA 0.238 4.560 4.320 0.004 0.000 0.238 590 A C -1.775 175.264 177.584 -0.907 0.000 1.074 590 A CA -1.181 50.141 52.037 -1.192 0.000 0.774 590 A CB -0.510 18.165 19.000 -0.542 0.000 1.015 590 A HN 0.631 nan 8.150 nan 0.000 0.498 591 P HA -0.221 nan 4.420 nan 0.000 0.215 591 P C 1.386 178.418 177.300 -0.447 0.000 1.157 591 P CA 1.696 64.452 63.100 -0.573 0.000 0.868 591 P CB -0.034 31.397 31.700 -0.447 0.000 0.788 592 E N 0.019 119.975 120.200 -0.408 0.000 2.160 592 E HA -0.154 4.199 4.350 0.004 0.000 0.195 592 E C 1.619 178.063 176.600 -0.260 0.000 0.991 592 E CA 1.639 57.925 56.400 -0.191 0.000 0.810 592 E CB -1.212 28.412 29.700 -0.127 0.000 0.742 592 E HN 0.169 nan 8.360 nan 0.000 0.466 593 S N 0.953 116.379 115.700 -0.457 0.000 2.387 593 S HA 0.033 4.506 4.470 0.004 0.000 0.226 593 S C 2.132 176.477 174.600 -0.424 0.000 1.026 593 S CA 0.904 58.697 58.200 -0.679 0.000 0.972 593 S CB -0.175 62.442 63.200 -0.971 0.000 0.814 593 S HN 0.251 nan 8.310 nan 0.000 0.477 594 I N 2.073 122.433 120.570 -0.349 0.000 2.110 594 I HA -0.174 3.999 4.170 0.004 0.000 0.236 594 I C 2.206 178.143 176.117 -0.300 0.000 1.068 594 I CA 0.944 62.090 61.300 -0.256 0.000 1.333 594 I CB -0.547 37.305 38.000 -0.247 0.000 1.054 594 I HN 0.207 nan 8.210 nan 0.000 0.402 595 N N 0.817 119.251 118.700 -0.444 0.000 2.069 595 N HA -0.168 4.574 4.740 0.004 0.000 0.191 595 N C 1.448 176.460 175.510 -0.829 0.000 1.031 595 N CA 1.848 54.446 53.050 -0.753 0.000 0.852 595 N CB -0.268 37.539 38.487 -1.134 0.000 1.018 595 N HN 0.348 nan 8.380 nan 0.000 0.423 596 F N -0.525 119.340 119.950 -0.141 0.000 2.746 596 F HA 0.388 4.918 4.527 0.004 0.000 0.320 596 F C 0.359 176.101 175.800 -0.097 0.000 1.097 596 F CA -0.544 57.391 58.000 -0.107 0.000 1.195 596 F CB 0.641 39.575 39.000 -0.111 0.000 1.056 596 F HN -0.306 nan 8.300 nan 0.000 0.562 597 R N 0.762 121.246 120.500 -0.027 0.000 3.875 597 R HA -0.198 4.145 4.340 0.004 0.000 0.321 597 R C -0.452 175.828 176.300 -0.034 0.000 1.196 597 R CA 0.304 56.399 56.100 -0.007 0.000 0.868 597 R CB -2.407 27.981 30.300 0.146 0.000 1.333 597 R HN 0.389 nan 8.270 nan 0.000 0.522 598 R N 0.521 120.936 120.500 -0.142 0.000 2.288 598 R HA 0.238 4.581 4.340 0.004 0.000 0.330 598 R C -0.194 175.898 176.300 -0.348 0.000 1.069 598 R CA 0.198 56.229 56.100 -0.116 0.000 0.941 598 R CB 0.197 30.454 30.300 -0.073 0.000 0.998 598 R HN -0.113 nan 8.270 nan 0.000 0.452 599 F N 1.713 121.665 119.950 0.002 0.000 2.402 599 F HA 0.288 4.818 4.527 0.004 0.000 0.355 599 F C 0.873 176.671 175.800 -0.003 0.000 1.123 599 F CA -0.426 57.574 58.000 0.001 0.000 1.021 599 F CB 1.825 40.820 39.000 -0.008 0.000 1.160 599 F HN 0.444 nan 8.300 nan 0.000 0.451 600 T N -2.258 112.375 114.554 0.132 0.000 2.804 600 T HA 0.293 4.645 4.350 0.004 0.000 0.290 600 T C 1.053 175.820 174.700 0.111 0.000 1.099 600 T CA -0.083 62.070 62.100 0.089 0.000 1.011 600 T CB 1.218 70.110 68.868 0.041 0.000 1.291 600 T HN 0.415 nan 8.240 nan 0.000 0.523 601 S N 0.542 116.298 115.700 0.095 0.000 2.387 601 S HA -0.134 4.338 4.470 0.004 0.000 0.230 601 S C 2.336 177.014 174.600 0.131 0.000 1.035 601 S CA 1.230 59.509 58.200 0.131 0.000 1.014 601 S CB -1.329 61.934 63.200 0.105 0.000 0.836 601 S HN 1.165 nan 8.310 nan 0.000 0.466 602 A N 2.148 125.016 122.820 0.079 0.000 1.930 602 A HA 0.017 4.340 4.320 0.004 0.000 0.217 602 A C 2.534 180.193 177.584 0.125 0.000 1.175 602 A CA 1.843 53.918 52.037 0.063 0.000 0.627 602 A CB -1.153 17.867 19.000 0.033 0.000 0.815 602 A HN 0.864 nan 8.150 nan 0.000 0.443 603 S N -0.043 115.729 115.700 0.121 0.000 2.428 603 S HA -0.142 4.330 4.470 0.004 0.000 0.230 603 S C 1.341 176.116 174.600 0.291 0.000 1.014 603 S CA 1.285 59.575 58.200 0.150 0.000 0.957 603 S CB -0.422 62.780 63.200 0.003 0.000 0.784 603 S HN 0.448 nan 8.310 nan 0.000 0.499 604 D N 1.626 122.205 120.400 0.298 0.000 2.144 604 D HA -0.023 4.620 4.640 0.004 0.000 0.199 604 D C 1.991 178.575 176.300 0.474 0.000 0.984 604 D CA 0.801 55.035 54.000 0.390 0.000 0.834 604 D CB -0.444 40.591 40.800 0.392 0.000 0.955 604 D HN 0.312 nan 8.370 nan 0.000 0.465 605 V N 0.580 120.668 119.914 0.290 0.000 2.358 605 V HA -0.182 3.940 4.120 0.004 0.000 0.246 605 V C 2.125 178.386 176.094 0.278 0.000 1.047 605 V CA 1.152 63.501 62.300 0.082 0.000 1.035 605 V CB -0.423 31.247 31.823 -0.257 0.000 0.658 605 V HN 0.408 nan 8.190 nan 0.000 0.452 606 W N 0.696 122.097 121.300 0.168 0.000 2.333 606 W HA -0.240 4.422 4.660 0.004 0.000 0.316 606 W C 2.357 179.103 176.519 0.378 0.000 1.215 606 W CA 2.285 59.799 57.345 0.281 0.000 1.278 606 W CB -0.529 29.076 29.460 0.242 0.000 1.154 606 W HN 0.258 nan 8.180 nan 0.000 0.486 607 M N -0.600 119.429 119.600 0.715 0.000 2.108 607 M HA -0.235 4.247 4.480 0.004 0.000 0.261 607 M C 2.234 178.850 176.300 0.526 0.000 1.066 607 M CA 2.059 57.744 55.300 0.643 0.000 1.107 607 M CB -1.334 31.585 32.600 0.533 0.000 1.356 607 M HN -0.092 nan 8.290 nan 0.000 0.406 608 F N 1.447 121.605 119.950 0.348 0.000 2.120 608 F HA -0.122 4.407 4.527 0.004 0.000 0.300 608 F C 2.209 178.122 175.800 0.189 0.000 1.095 608 F CA 1.787 59.956 58.000 0.282 0.000 1.249 608 F CB -0.883 38.361 39.000 0.407 0.000 0.995 608 F HN 0.088 nan 8.300 nan 0.000 0.480 609 G N -0.119 108.666 108.800 -0.024 0.000 2.440 609 G HA2 -0.224 3.739 3.960 0.004 0.000 0.218 609 G HA3 -0.224 3.739 3.960 0.004 0.000 0.218 609 G C 1.739 176.677 174.900 0.063 0.000 1.154 609 G CA 1.274 46.165 45.100 -0.349 0.000 0.767 609 G HN 0.366 nan 8.290 nan 0.000 0.552 610 V N 0.077 120.228 119.914 0.394 0.000 2.358 610 V HA -0.181 3.942 4.120 0.004 0.000 0.246 610 V C 2.929 179.245 176.094 0.370 0.000 1.047 610 V CA 1.557 64.094 62.300 0.395 0.000 1.035 610 V CB -0.643 31.331 31.823 0.251 0.000 0.658 610 V HN 0.574 nan 8.190 nan 0.000 0.452 611 C N -0.021 119.478 119.300 0.331 0.000 2.413 611 C HA -0.236 4.227 4.460 0.004 0.000 0.276 611 C C 2.855 177.895 174.990 0.084 0.000 1.248 611 C CA 1.689 60.861 59.018 0.257 0.000 1.742 611 C CB -0.865 26.994 27.740 0.197 0.000 2.017 611 C HN 0.558 nan 8.230 nan 0.000 0.481 612 M N -1.174 118.331 119.600 -0.158 0.000 2.080 612 M HA -0.190 4.293 4.480 0.004 0.000 0.260 612 M C 2.077 178.385 176.300 0.014 0.000 1.068 612 M CA 2.464 57.644 55.300 -0.200 0.000 1.109 612 M CB -0.692 31.645 32.600 -0.439 0.000 1.342 612 M HN 0.733 nan 8.290 nan 0.000 0.405 613 W N 1.655 122.936 121.300 -0.031 0.000 2.317 613 W HA -0.236 4.426 4.660 0.005 0.000 0.318 613 W C 2.108 178.630 176.519 0.006 0.000 1.227 613 W CA 2.066 59.438 57.345 0.045 0.000 1.269 613 W CB -0.305 29.251 29.460 0.161 0.000 1.155 613 W HN 0.220 nan 8.180 nan 0.000 0.484 614 E N -0.031 120.355 120.200 0.310 0.000 2.065 614 E HA -0.314 4.039 4.350 0.004 0.000 0.201 614 E C 2.053 178.628 176.600 -0.043 0.000 1.016 614 E CA 2.348 58.840 56.400 0.154 0.000 0.818 614 E CB -0.694 29.199 29.700 0.322 0.000 0.749 614 E HN 0.390 nan 8.360 nan 0.000 0.453 615 I N 0.837 121.403 120.570 -0.006 0.000 2.163 615 I HA -0.305 3.868 4.170 0.004 0.000 0.243 615 I C 2.405 178.396 176.117 -0.209 0.000 1.085 615 I CA 1.113 62.392 61.300 -0.034 0.000 1.347 615 I CB -0.260 37.766 38.000 0.044 0.000 1.044 615 I HN 0.121 nan 8.210 nan 0.000 0.408 616 L N -0.346 120.709 121.223 -0.279 0.000 2.291 616 L HA -0.122 4.221 4.340 0.004 0.000 0.214 616 L C 2.121 178.630 176.870 -0.601 0.000 1.120 616 L CA 0.680 55.276 54.840 -0.407 0.000 0.799 616 L CB -0.204 41.670 42.059 -0.308 0.000 0.925 616 L HN 0.309 nan 8.230 nan 0.000 0.446 617 M N -1.082 118.139 119.600 -0.631 0.000 2.563 617 M HA 0.070 4.553 4.480 0.004 0.000 0.231 617 M C 0.178 176.317 176.300 -0.268 0.000 1.136 617 M CA 0.432 55.389 55.300 -0.572 0.000 1.026 617 M CB -0.761 31.284 32.600 -0.925 0.000 1.597 617 M HN 0.266 nan 8.290 nan 0.000 0.495 618 H N -0.316 118.647 119.070 -0.178 0.000 2.839 618 H HA -0.152 4.407 4.556 0.005 0.000 0.298 618 H C 1.180 176.468 175.328 -0.067 0.000 1.224 618 H CA 0.756 56.738 56.048 -0.110 0.000 1.144 618 H CB -2.159 27.505 29.762 -0.164 0.000 1.372 618 H HN 0.675 nan 8.280 nan 0.000 0.408 619 G N -1.086 107.731 108.800 0.027 0.000 2.132 619 G HA2 -0.289 3.673 3.960 0.004 0.000 0.234 619 G HA3 -0.289 3.673 3.960 0.004 0.000 0.234 619 G C 0.322 175.275 174.900 0.090 0.000 0.989 619 G CA 0.139 45.288 45.100 0.082 0.000 0.676 619 G HN 0.461 nan 8.290 nan 0.000 0.522 620 V N 1.203 121.138 119.914 0.034 0.000 2.614 620 V HA 0.250 4.372 4.120 0.004 0.000 0.291 620 V C 1.160 177.385 176.094 0.219 0.000 1.049 620 V CA -0.062 62.283 62.300 0.075 0.000 1.038 620 V CB 1.335 33.150 31.823 -0.013 0.000 0.980 620 V HN 0.324 nan 8.190 nan 0.000 0.481 621 K N 6.415 126.959 120.400 0.241 0.000 2.326 621 K HA 0.252 4.575 4.320 0.004 0.000 0.275 621 K C -2.263 174.440 176.600 0.173 0.000 1.018 621 K CA -1.265 55.179 56.287 0.263 0.000 0.962 621 K CB 0.654 33.302 32.500 0.247 0.000 0.953 621 K HN 0.461 nan 8.250 nan 0.000 0.475 622 P HA -0.030 nan 4.420 nan 0.000 0.271 622 P C -0.513 176.548 177.300 -0.399 0.000 1.216 622 P CA 0.062 62.801 63.100 -0.601 0.000 0.776 622 P CB 0.132 31.240 31.700 -0.987 0.000 0.881 623 F N -0.879 118.858 119.950 -0.354 0.000 2.983 623 F HA -0.225 4.305 4.527 0.004 0.000 0.288 623 F C 1.757 177.487 175.800 -0.116 0.000 0.980 623 F CA 0.127 57.986 58.000 -0.236 0.000 0.965 623 F CB -1.586 37.253 39.000 -0.269 0.000 0.967 623 F HN 0.360 nan 8.300 nan 0.000 0.800 624 Q N 0.843 120.685 119.800 0.070 0.000 2.002 624 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 624 Q C 2.120 178.164 176.000 0.074 0.000 0.988 624 Q CA 1.990 57.841 55.803 0.080 0.000 0.843 624 Q CB -0.374 28.413 28.738 0.082 0.000 0.908 624 Q HN 0.651 nan 8.270 nan 0.000 0.420 625 G N 0.232 109.071 108.800 0.065 0.000 3.943 625 G HA2 0.406 4.368 3.960 0.004 0.000 0.275 625 G HA3 0.406 4.368 3.960 0.004 0.000 0.275 625 G C -0.728 174.194 174.900 0.036 0.000 1.234 625 G CA -0.114 45.014 45.100 0.047 0.000 1.522 625 G HN 0.014 nan 8.290 nan 0.000 0.636 626 V N 0.029 119.964 119.914 0.035 0.000 2.733 626 V HA 0.341 4.463 4.120 0.004 0.000 0.306 626 V C -0.403 175.680 176.094 -0.019 0.000 1.084 626 V CA -1.280 61.019 62.300 -0.003 0.000 0.905 626 V CB 2.247 34.061 31.823 -0.016 0.000 1.010 626 V HN 0.193 nan 8.190 nan 0.000 0.424 627 K N 2.668 123.046 120.400 -0.036 0.000 2.295 627 K HA 0.304 4.626 4.320 0.004 0.000 0.270 627 K C 1.212 177.773 176.600 -0.065 0.000 1.011 627 K CA -0.055 56.212 56.287 -0.034 0.000 0.953 627 K CB 0.333 32.814 32.500 -0.031 0.000 0.956 627 K HN 0.548 nan 8.250 nan 0.000 0.477 628 N N 1.481 120.156 118.700 -0.040 0.000 2.205 628 N HA -0.166 4.576 4.740 0.004 0.000 0.186 628 N C 0.564 176.021 175.510 -0.089 0.000 1.015 628 N CA 1.275 54.293 53.050 -0.054 0.000 0.862 628 N CB -0.220 38.265 38.487 -0.003 0.000 0.986 628 N HN 0.537 nan 8.380 nan 0.000 0.429 629 N N 0.152 118.808 118.700 -0.074 0.000 2.520 629 N HA -0.072 4.671 4.740 0.004 0.000 0.185 629 N C 0.073 175.517 175.510 -0.110 0.000 1.068 629 N CA 0.518 53.519 53.050 -0.082 0.000 0.911 629 N CB 0.144 38.595 38.487 -0.060 0.000 0.961 629 N HN 0.233 nan 8.380 nan 0.000 0.446 630 D N -0.426 119.894 120.400 -0.133 0.000 2.389 630 D HA 0.039 4.681 4.640 0.004 0.000 0.206 630 D C 1.864 178.017 176.300 -0.245 0.000 1.055 630 D CA 0.169 54.074 54.000 -0.158 0.000 0.856 630 D CB 0.249 40.969 40.800 -0.134 0.000 0.957 630 D HN 0.012 nan 8.370 nan 0.000 0.509 631 V N 1.226 120.954 119.914 -0.311 0.000 2.295 631 V HA -0.214 3.909 4.120 0.004 0.000 0.246 631 V C 2.394 178.270 176.094 -0.363 0.000 1.049 631 V CA 1.055 63.056 62.300 -0.498 0.000 1.024 631 V CB -0.266 31.261 31.823 -0.493 0.000 0.648 631 V HN 0.129 nan 8.190 nan 0.000 0.447 632 I N 1.387 121.809 120.570 -0.247 0.000 2.286 632 I HA -0.101 4.071 4.170 0.004 0.000 0.248 632 I C 2.299 178.323 176.117 -0.155 0.000 1.115 632 I CA 1.688 62.874 61.300 -0.190 0.000 1.392 632 I CB -0.979 36.915 38.000 -0.177 0.000 1.065 632 I HN 0.228 nan 8.210 nan 0.000 0.418 633 G N 0.034 108.740 108.800 -0.156 0.000 2.418 633 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 633 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 633 G C 1.874 176.697 174.900 -0.128 0.000 1.158 633 G CA 0.669 45.693 45.100 -0.128 0.000 0.771 633 G HN 0.356 nan 8.290 nan 0.000 0.545 634 R N -0.161 120.238 120.500 -0.168 0.000 2.075 634 R HA 0.111 4.454 4.340 0.004 0.000 0.232 634 R C 2.588 178.827 176.300 -0.101 0.000 1.126 634 R CA 0.966 56.979 56.100 -0.146 0.000 0.963 634 R CB -0.395 29.779 30.300 -0.209 0.000 0.858 634 R HN 0.363 nan 8.270 nan 0.000 0.435 635 I N 1.188 121.693 120.570 -0.108 0.000 2.127 635 I HA -0.281 3.892 4.170 0.004 0.000 0.241 635 I C 1.978 178.079 176.117 -0.027 0.000 1.075 635 I CA 1.550 62.855 61.300 0.009 0.000 1.334 635 I CB -0.302 37.735 38.000 0.062 0.000 1.040 635 I HN 0.219 nan 8.210 nan 0.000 0.405 636 E N 0.586 120.733 120.200 -0.088 0.000 2.338 636 E HA -0.161 4.191 4.350 0.004 0.000 0.197 636 E C 1.064 177.560 176.600 -0.173 0.000 1.007 636 E CA 0.745 57.035 56.400 -0.184 0.000 0.849 636 E CB -0.357 29.258 29.700 -0.142 0.000 0.774 636 E HN 0.612 nan 8.360 nan 0.000 0.506 637 N N 0.058 118.692 118.700 -0.111 0.000 2.421 637 N HA 0.032 4.774 4.740 0.004 0.000 0.201 637 N C 0.620 176.091 175.510 -0.065 0.000 1.198 637 N CA 0.123 53.122 53.050 -0.085 0.000 0.838 637 N CB 0.583 39.031 38.487 -0.064 0.000 1.011 637 N HN 0.153 nan 8.380 nan 0.000 0.463 638 G N 1.237 109.994 108.800 -0.072 0.000 2.153 638 G HA2 -0.321 3.642 3.960 0.004 0.000 0.252 638 G HA3 -0.321 3.642 3.960 0.004 0.000 0.252 638 G C -0.098 174.809 174.900 0.012 0.000 0.994 638 G CA 0.011 45.095 45.100 -0.027 0.000 0.698 638 G HN 0.478 nan 8.290 nan 0.000 0.521 639 E N 0.000 120.205 120.200 0.008 0.000 2.313 639 E HA 0.602 4.954 4.350 0.004 0.000 0.272 639 E C 0.276 176.883 176.600 0.011 0.000 1.038 639 E CA -0.722 55.688 56.400 0.016 0.000 0.863 639 E CB 0.508 30.215 29.700 0.012 0.000 1.060 639 E HN 0.183 nan 8.360 nan 0.000 0.402 640 R N 2.415 122.893 120.500 -0.036 0.000 2.771 640 R HA 0.381 4.723 4.340 0.004 0.000 0.274 640 R C -0.690 175.416 176.300 -0.324 0.000 0.987 640 R CA -0.996 54.966 56.100 -0.230 0.000 0.908 640 R CB 0.756 30.978 30.300 -0.131 0.000 1.213 640 R HN 0.551 nan 8.270 nan 0.000 0.468 641 L N 3.983 124.723 121.223 -0.805 0.000 2.559 641 L HA 0.078 4.420 4.340 0.004 0.000 0.282 641 L C -1.510 175.257 176.870 -0.172 0.000 1.232 641 L CA -0.784 53.516 54.840 -0.900 0.000 0.885 641 L CB -0.038 40.917 42.059 -1.839 0.000 1.131 641 L HN 0.255 nan 8.230 nan 0.000 0.498 642 P HA 0.019 nan 4.420 nan 0.000 0.274 642 P C -0.525 176.858 177.300 0.139 0.000 1.246 642 P CA -0.719 62.458 63.100 0.129 0.000 0.795 642 P CB 0.717 32.465 31.700 0.080 0.000 1.006 643 M N 2.476 121.776 119.600 -0.500 0.000 2.327 643 M HA 0.120 4.602 4.480 0.004 0.000 0.353 643 M C -2.126 174.034 176.300 -0.232 0.000 1.539 643 M CA -1.259 53.569 55.300 -0.786 0.000 1.039 643 M CB -0.238 31.772 32.600 -0.983 0.000 1.967 643 M HN 0.166 nan 8.290 nan 0.000 0.459 644 P HA 0.242 nan 4.420 nan 0.000 0.271 644 P C -2.590 174.616 177.300 -0.156 0.000 1.218 644 P CA -0.855 62.119 63.100 -0.210 0.000 0.780 644 P CB -0.188 31.296 31.700 -0.360 0.000 0.901 645 P HA 0.017 nan 4.420 nan 0.000 0.266 645 P C 0.055 177.317 177.300 -0.064 0.000 1.195 645 P CA 0.528 63.584 63.100 -0.073 0.000 0.768 645 P CB -0.012 31.663 31.700 -0.041 0.000 0.838 646 N N -1.512 117.159 118.700 -0.048 0.000 2.929 646 N HA -0.210 4.533 4.740 0.004 0.000 0.234 646 N C -0.095 175.386 175.510 -0.049 0.000 0.908 646 N CA 0.875 53.903 53.050 -0.036 0.000 0.993 646 N CB -1.673 36.806 38.487 -0.013 0.000 1.075 646 N HN 0.515 nan 8.380 nan 0.000 0.603 647 C N 2.551 121.810 119.300 -0.069 0.000 2.638 647 C HA 0.237 4.699 4.460 0.004 0.000 0.410 647 C C -1.756 173.220 174.990 -0.023 0.000 1.404 647 C CA -1.527 57.459 59.018 -0.054 0.000 1.651 647 C CB -0.331 27.377 27.740 -0.054 0.000 2.495 647 C HN 0.251 nan 8.230 nan 0.000 0.606 648 P HA 0.215 nan 4.420 nan 0.000 0.271 648 P C -2.203 175.119 177.300 0.036 0.000 1.216 648 P CA -1.173 61.929 63.100 0.004 0.000 0.771 648 P CB 0.254 31.953 31.700 -0.003 0.000 0.864 649 P HA -0.196 nan 4.420 nan 0.000 0.216 649 P C 1.593 178.941 177.300 0.080 0.000 1.150 649 P CA 2.091 65.239 63.100 0.080 0.000 0.843 649 P CB -0.582 31.149 31.700 0.052 0.000 0.787 650 T N -2.550 112.027 114.554 0.038 0.000 2.759 650 T HA -0.181 4.172 4.350 0.004 0.000 0.269 650 T C 1.828 176.530 174.700 0.003 0.000 1.042 650 T CA 0.967 63.076 62.100 0.015 0.000 1.140 650 T CB -1.199 67.672 68.868 0.005 0.000 0.864 650 T HN 0.049 nan 8.240 nan 0.000 0.455 651 L N -1.084 120.150 121.223 0.018 0.000 2.095 651 L HA 0.063 4.405 4.340 0.004 0.000 0.204 651 L C 2.604 179.470 176.870 -0.006 0.000 1.080 651 L CA 1.426 56.266 54.840 0.000 0.000 0.759 651 L CB -0.418 41.645 42.059 0.007 0.000 0.914 651 L HN 0.236 nan 8.230 nan 0.000 0.439 652 Y N -0.113 120.145 120.300 -0.070 0.000 2.274 652 Y HA -0.273 4.280 4.550 0.004 0.000 0.290 652 Y C 2.939 178.778 175.900 -0.103 0.000 1.145 652 Y CA 1.612 59.670 58.100 -0.069 0.000 1.203 652 Y CB -0.261 38.197 38.460 -0.002 0.000 0.984 652 Y HN 0.216 nan 8.280 nan 0.000 0.533 653 S N -0.608 115.028 115.700 -0.106 0.000 2.399 653 S HA -0.165 4.308 4.470 0.004 0.000 0.231 653 S C 2.003 176.454 174.600 -0.249 0.000 1.022 653 S CA 1.363 59.463 58.200 -0.166 0.000 0.983 653 S CB -0.595 62.573 63.200 -0.054 0.000 0.803 653 S HN 0.457 nan 8.310 nan 0.000 0.480 654 L N 1.118 122.204 121.223 -0.227 0.000 2.095 654 L HA 0.267 4.610 4.340 0.004 0.000 0.204 654 L C 2.408 179.026 176.870 -0.419 0.000 1.080 654 L CA 1.675 56.374 54.840 -0.234 0.000 0.759 654 L CB -0.667 41.314 42.059 -0.131 0.000 0.914 654 L HN 0.349 nan 8.230 nan 0.000 0.439 655 M N -1.226 118.023 119.600 -0.585 0.000 2.106 655 M HA -0.253 4.229 4.480 0.004 0.000 0.259 655 M C 2.001 177.411 176.300 -1.483 0.000 1.068 655 M CA 2.393 57.028 55.300 -1.109 0.000 1.100 655 M CB -0.541 31.399 32.600 -1.100 0.000 1.351 655 M HN 0.265 nan 8.290 nan 0.000 0.404 656 T N 0.131 114.104 114.554 -0.969 0.000 2.821 656 T HA -0.125 4.228 4.350 0.004 0.000 0.267 656 T C 1.691 176.178 174.700 -0.354 0.000 1.046 656 T CA 1.145 62.917 62.100 -0.545 0.000 1.139 656 T CB -0.116 68.501 68.868 -0.419 0.000 0.871 656 T HN 0.377 nan 8.240 nan 0.000 0.454 657 K N 0.425 120.620 120.400 -0.340 0.000 2.057 657 K HA -0.060 4.263 4.320 0.004 0.000 0.207 657 K C 2.524 178.992 176.600 -0.220 0.000 1.049 657 K CA 1.251 57.413 56.287 -0.210 0.000 0.931 657 K CB -0.382 32.014 32.500 -0.172 0.000 0.714 657 K HN 0.329 nan 8.250 nan 0.000 0.440 658 C N -0.159 118.903 119.300 -0.396 0.000 2.419 658 C HA -0.085 4.378 4.460 0.004 0.000 0.281 658 C C 1.230 176.047 174.990 -0.289 0.000 1.336 658 C CA 0.050 58.849 59.018 -0.365 0.000 1.770 658 C CB -0.776 26.652 27.740 -0.519 0.000 1.929 658 C HN 0.554 nan 8.230 nan 0.000 0.509 659 W N 1.139 122.190 121.300 -0.414 0.000 3.086 659 W HA 0.551 5.213 4.660 0.004 0.000 0.436 659 W C 0.662 177.107 176.519 -0.123 0.000 0.939 659 W CA -1.399 55.492 57.345 -0.757 0.000 2.108 659 W CB -1.211 27.633 29.460 -1.026 0.000 1.093 659 W HN 0.202 nan 8.180 nan 0.000 0.783 660 A N 0.524 123.480 122.820 0.225 0.000 2.492 660 A HA -0.003 4.320 4.320 0.004 0.000 0.254 660 A C 0.824 178.682 177.584 0.455 0.000 1.091 660 A CA -0.092 52.105 52.037 0.267 0.000 0.768 660 A CB 0.232 19.320 19.000 0.148 0.000 1.028 660 A HN 0.368 nan 8.150 nan 0.000 0.498 661 Y N 2.305 122.793 120.300 0.313 0.000 2.165 661 Y HA -0.163 4.390 4.550 0.004 0.000 0.286 661 Y C 1.040 177.031 175.900 0.152 0.000 1.155 661 Y CA 2.185 60.437 58.100 0.254 0.000 1.164 661 Y CB 0.094 38.647 38.460 0.154 0.000 0.978 661 Y HN 0.680 nan 8.280 nan 0.000 0.513 662 D N 1.265 121.755 120.400 0.150 0.000 2.344 662 D HA 0.048 4.690 4.640 0.004 0.000 0.253 662 D C -1.761 174.560 176.300 0.035 0.000 1.255 662 D CA -2.259 51.764 54.000 0.040 0.000 0.894 662 D CB 1.085 41.942 40.800 0.096 0.000 1.067 662 D HN 0.121 nan 8.370 nan 0.000 0.492 663 P HA -0.193 nan 4.420 nan 0.000 0.216 663 P C 1.188 178.498 177.300 0.016 0.000 1.150 663 P CA 1.157 64.263 63.100 0.009 0.000 0.843 663 P CB -0.036 31.644 31.700 -0.034 0.000 0.787 664 S N -1.034 114.669 115.700 0.005 0.000 2.555 664 S HA -0.052 4.420 4.470 0.004 0.000 0.230 664 S C 2.013 176.618 174.600 0.009 0.000 0.978 664 S CA 0.410 58.612 58.200 0.003 0.000 0.934 664 S CB -0.699 62.501 63.200 -0.001 0.000 0.766 664 S HN 0.044 nan 8.310 nan 0.000 0.533 665 R N 1.093 121.607 120.500 0.023 0.000 2.254 665 R HA 0.277 4.620 4.340 0.004 0.000 0.195 665 R C 0.485 176.790 176.300 0.009 0.000 0.957 665 R CA -0.161 55.952 56.100 0.022 0.000 1.024 665 R CB 0.127 30.454 30.300 0.045 0.000 0.952 665 R HN 0.308 nan 8.270 nan 0.000 0.484 666 R N 2.111 122.619 120.500 0.012 0.000 2.537 666 R HA 0.134 4.477 4.340 0.004 0.000 0.280 666 R C -2.095 174.166 176.300 -0.065 0.000 1.058 666 R CA -1.631 54.458 56.100 -0.019 0.000 1.057 666 R CB 0.149 30.457 30.300 0.014 0.000 0.973 666 R HN 0.146 nan 8.270 nan 0.000 0.438 667 P HA -0.012 nan 4.420 nan 0.000 0.269 667 P C -0.432 176.754 177.300 -0.190 0.000 1.217 667 P CA 0.172 63.199 63.100 -0.123 0.000 0.783 667 P CB 0.656 32.278 31.700 -0.131 0.000 0.898 668 R N 0.344 120.752 120.500 -0.153 0.000 2.541 668 R HA 0.306 4.649 4.340 0.004 0.000 0.263 668 R C 1.364 177.529 176.300 -0.226 0.000 1.112 668 R CA -0.520 55.471 56.100 -0.182 0.000 1.170 668 R CB 0.022 30.291 30.300 -0.051 0.000 1.167 668 R HN 0.388 nan 8.270 nan 0.000 0.582 669 F N 0.012 119.919 119.950 -0.071 0.000 2.325 669 F HA -0.138 4.392 4.527 0.004 0.000 0.299 669 F C 2.372 178.116 175.800 -0.093 0.000 1.090 669 F CA 1.068 58.990 58.000 -0.131 0.000 1.392 669 F CB 0.026 38.912 39.000 -0.189 0.000 1.053 669 F HN 0.562 nan 8.300 nan 0.000 0.521 670 T N -0.582 114.030 114.554 0.097 0.000 2.684 670 T HA -0.260 4.092 4.350 0.004 0.000 0.267 670 T C 1.853 176.582 174.700 0.048 0.000 1.036 670 T CA 1.693 63.831 62.100 0.063 0.000 1.148 670 T CB -0.296 68.600 68.868 0.047 0.000 0.863 670 T HN 0.361 nan 8.240 nan 0.000 0.436 671 E N 0.573 120.785 120.200 0.019 0.000 2.051 671 E HA -0.105 4.247 4.350 0.004 0.000 0.192 671 E C 2.216 178.829 176.600 0.022 0.000 0.991 671 E CA 0.885 57.290 56.400 0.009 0.000 0.799 671 E CB -0.222 29.465 29.700 -0.022 0.000 0.748 671 E HN 0.415 nan 8.360 nan 0.000 0.449 672 L N 0.977 122.201 121.223 0.003 0.000 2.013 672 L HA -0.242 4.101 4.340 0.004 0.000 0.212 672 L C 2.850 179.790 176.870 0.117 0.000 1.073 672 L CA 1.762 56.631 54.840 0.049 0.000 0.753 672 L CB -0.524 41.544 42.059 0.015 0.000 0.890 672 L HN 0.143 nan 8.230 nan 0.000 0.432 673 K N 0.264 120.725 120.400 0.102 0.000 2.063 673 K HA -0.216 4.107 4.320 0.004 0.000 0.208 673 K C 2.137 178.881 176.600 0.240 0.000 1.048 673 K CA 1.466 57.832 56.287 0.131 0.000 0.928 673 K CB -0.122 32.403 32.500 0.043 0.000 0.713 673 K HN 0.282 nan 8.250 nan 0.000 0.442 674 A N 1.340 124.250 122.820 0.151 0.000 1.902 674 A HA -0.188 4.135 4.320 0.004 0.000 0.217 674 A C 2.072 179.716 177.584 0.099 0.000 1.181 674 A CA 1.425 53.536 52.037 0.123 0.000 0.623 674 A CB -0.472 18.574 19.000 0.076 0.000 0.818 674 A HN 0.451 nan 8.150 nan 0.000 0.443 675 Q N -0.410 119.441 119.800 0.086 0.000 2.119 675 Q HA -0.076 4.266 4.340 0.004 0.000 0.201 675 Q C 2.145 178.192 176.000 0.079 0.000 0.972 675 Q CA 1.219 57.059 55.803 0.061 0.000 0.847 675 Q CB -0.370 28.392 28.738 0.041 0.000 0.903 675 Q HN 0.682 nan 8.270 nan 0.000 0.433 676 L N 0.425 121.737 121.223 0.150 0.000 2.109 676 L HA -0.126 4.217 4.340 0.004 0.000 0.207 676 L C 2.702 179.628 176.870 0.093 0.000 1.086 676 L CA 0.758 55.708 54.840 0.183 0.000 0.760 676 L CB -0.388 41.872 42.059 0.336 0.000 0.910 676 L HN 0.170 nan 8.230 nan 0.000 0.437 677 S N -0.678 115.069 115.700 0.078 0.000 2.359 677 S HA -0.224 4.248 4.470 0.004 0.000 0.224 677 S C 2.016 176.542 174.600 -0.123 0.000 1.035 677 S CA 2.220 60.301 58.200 -0.197 0.000 1.018 677 S CB -0.204 62.958 63.200 -0.064 0.000 0.876 677 S HN 0.446 nan 8.310 nan 0.000 0.448 678 T N 2.295 116.827 114.554 -0.036 0.000 2.708 678 T HA 0.018 4.371 4.350 0.004 0.000 0.266 678 T C 1.752 176.430 174.700 -0.035 0.000 1.037 678 T CA 1.573 63.655 62.100 -0.030 0.000 1.146 678 T CB -0.379 68.486 68.868 -0.005 0.000 0.865 678 T HN 0.402 nan 8.240 nan 0.000 0.435 679 I N 0.578 121.136 120.570 -0.021 0.000 2.286 679 I HA -0.119 4.054 4.170 0.004 0.000 0.248 679 I C 2.292 178.384 176.117 -0.042 0.000 1.115 679 I CA 0.783 62.071 61.300 -0.020 0.000 1.392 679 I CB -0.305 37.695 38.000 -0.000 0.000 1.065 679 I HN 0.168 nan 8.210 nan 0.000 0.418 680 L N 0.683 121.864 121.223 -0.069 0.000 2.027 680 L HA -0.159 4.183 4.340 0.004 0.000 0.206 680 L C 2.396 179.206 176.870 -0.101 0.000 1.074 680 L CA 1.911 56.690 54.840 -0.102 0.000 0.745 680 L CB -0.624 41.328 42.059 -0.178 0.000 0.898 680 L HN 0.079 nan 8.230 nan 0.000 0.433 681 E N -0.111 120.025 120.200 -0.107 0.000 2.150 681 E HA -0.237 4.115 4.350 0.004 0.000 0.193 681 E C 2.063 178.630 176.600 -0.055 0.000 0.985 681 E CA 1.125 57.475 56.400 -0.083 0.000 0.814 681 E CB -0.059 29.593 29.700 -0.080 0.000 0.752 681 E HN 0.652 nan 8.360 nan 0.000 0.466 682 E N 0.636 120.808 120.200 -0.047 0.000 2.017 682 E HA -0.217 4.135 4.350 0.004 0.000 0.193 682 E C 1.975 178.556 176.600 -0.032 0.000 0.997 682 E CA 1.479 57.859 56.400 -0.033 0.000 0.804 682 E CB 0.000 29.685 29.700 -0.026 0.000 0.757 682 E HN 0.024 nan 8.360 nan 0.000 0.448 683 E N 0.940 121.118 120.200 -0.037 0.000 2.097 683 E HA -0.225 4.128 4.350 0.004 0.000 0.196 683 E C 1.752 178.330 176.600 -0.036 0.000 1.000 683 E CA 1.732 58.111 56.400 -0.036 0.000 0.804 683 E CB -0.022 29.652 29.700 -0.042 0.000 0.740 683 E HN 0.123 nan 8.360 nan 0.000 0.454 684 K N -0.470 119.904 120.400 -0.044 0.000 2.097 684 K HA -0.037 4.286 4.320 0.004 0.000 0.205 684 K C 2.128 178.710 176.600 -0.030 0.000 1.050 684 K CA 1.057 57.320 56.287 -0.040 0.000 0.938 684 K CB -0.197 32.273 32.500 -0.050 0.000 0.718 684 K HN 0.216 nan 8.250 nan 0.000 0.442 685 A N 1.352 124.155 122.820 -0.029 0.000 1.969 685 A HA -0.207 4.116 4.320 0.004 0.000 0.218 685 A C 1.972 179.546 177.584 -0.018 0.000 1.169 685 A CA 1.252 53.276 52.037 -0.022 0.000 0.635 685 A CB -0.332 18.655 19.000 -0.022 0.000 0.810 685 A HN 0.309 nan 8.150 nan 0.000 0.445 686 Q N -0.922 118.867 119.800 -0.018 0.000 2.079 686 Q HA -0.148 4.194 4.340 0.004 0.000 0.200 686 Q C 2.057 178.049 176.000 -0.013 0.000 0.974 686 Q CA 1.225 57.020 55.803 -0.015 0.000 0.840 686 Q CB -0.149 28.579 28.738 -0.015 0.000 0.898 686 Q HN 0.594 nan 8.270 nan 0.000 0.430 687 Q N 0.508 120.299 119.800 -0.015 0.000 2.297 687 Q HA -0.085 4.257 4.340 0.004 0.000 0.204 687 Q C 0.958 176.952 176.000 -0.010 0.000 0.962 687 Q CA 0.981 56.777 55.803 -0.012 0.000 0.879 687 Q CB 0.253 28.982 28.738 -0.015 0.000 0.947 687 Q HN 0.505 nan 8.270 nan 0.000 0.462 688 E N 0.267 120.460 120.200 -0.011 0.000 2.474 688 E HA 0.067 4.419 4.350 0.004 0.000 0.195 688 E C 0.596 177.192 176.600 -0.008 0.000 1.039 688 E CA 0.238 56.633 56.400 -0.009 0.000 0.881 688 E CB 0.446 30.140 29.700 -0.011 0.000 0.970 688 E HN 0.373 nan 8.360 nan 0.000 0.486 689 E N 0.000 120.195 120.200 -0.008 0.000 2.725 689 E HA 0.000 4.353 4.350 0.004 0.000 0.291 689 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 689 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 689 E HN 0.000 nan 8.360 nan 0.000 0.440