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 3afb_1_A DATA FIRST_RESID 407 DATA SEQUENCE GPNANPIPEH FFAPYIDMSL SVHKPLVEYA KLTGTKYFTL AFILYSSVYN DATA SEQUENCE GPAWAGSIPL EKFVDEVREL REIGGEVIIA FGGAVGPYLC QQASTPEQLA DATA SEQUENCE EWYIKVIDTY NATYLDFAIE AGIDADKLAD ALLIVQRERP WVKFSFTLPS DATA SEQUENCE DPGIGLAGGY GIIETMAKKG VRVDRVNPMT MDYYWTPSNA ENAIKVAENV DATA SEQUENCE FRQLKQIYPE KSDEEIWKMI GLTPMIGVND DKSVFTLEDA QQLVDWAIQH DATA SEQUENCE KIGSLAFWSV DRDHPGPTGE VSPLHRGTND PDWAFSHVFV KFMEAFGYTF 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 407 G HA2 0.000 nan 3.960 nan 0.000 0.244 407 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 407 G C 0.000 174.894 174.900 -0.011 0.000 0.946 407 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 408 P HA 0.018 nan 4.420 nan 0.000 0.218 408 P C 0.450 177.751 177.300 0.002 0.000 1.149 408 P CA 0.983 64.077 63.100 -0.009 0.000 0.817 408 P CB 0.313 32.002 31.700 -0.018 0.000 0.785 409 N N -0.827 117.874 118.700 0.001 0.000 2.305 409 N HA 0.396 5.137 4.740 0.001 0.000 0.248 409 N C -0.334 175.200 175.510 0.039 0.000 1.290 409 N CA 0.065 53.128 53.050 0.021 0.000 0.873 409 N CB 1.875 40.374 38.487 0.019 0.000 1.261 409 N HN 0.093 nan 8.380 nan 0.000 0.504 410 A N 0.449 123.288 122.820 0.032 0.000 2.577 410 A HA 0.580 4.901 4.320 0.001 0.000 0.297 410 A C -1.324 176.286 177.584 0.043 0.000 1.060 410 A CA -0.731 51.336 52.037 0.050 0.000 0.697 410 A CB 1.472 20.502 19.000 0.051 0.000 1.281 410 A HN -0.012 nan 8.150 nan 0.000 0.402 411 N N 1.597 120.333 118.700 0.061 0.000 2.362 411 N HA 0.696 5.437 4.740 0.001 0.000 0.299 411 N C -2.880 172.666 175.510 0.061 0.000 1.170 411 N CA -1.285 51.806 53.050 0.068 0.000 0.825 411 N CB 1.680 40.226 38.487 0.099 0.000 1.299 411 N HN 0.509 nan 8.380 nan 0.000 0.502 412 P HA 0.280 nan 4.420 nan 0.000 0.271 412 P C -0.366 176.915 177.300 -0.032 0.000 1.216 412 P CA 0.034 63.144 63.100 0.016 0.000 0.771 412 P CB 0.854 32.571 31.700 0.027 0.000 0.864 413 I N 4.998 125.475 120.570 -0.154 0.000 2.353 413 I HA 0.232 4.403 4.170 0.001 0.000 0.293 413 I C -1.606 174.342 176.117 -0.282 0.000 0.992 413 I CA -2.383 58.650 61.300 -0.444 0.000 1.268 413 I CB 0.974 38.642 38.000 -0.553 0.000 1.387 413 I HN 0.233 nan 8.210 nan 0.000 0.478 414 P HA -0.015 nan 4.420 nan 0.000 0.269 414 P C 0.406 177.729 177.300 0.039 0.000 1.217 414 P CA -0.079 62.994 63.100 -0.044 0.000 0.783 414 P CB 0.811 32.536 31.700 0.042 0.000 0.898 415 E N 0.762 120.955 120.200 -0.011 0.000 2.118 415 E HA -0.194 4.157 4.350 0.001 0.000 0.195 415 E C 0.142 176.551 176.600 -0.317 0.000 0.992 415 E CA 1.541 57.849 56.400 -0.153 0.000 0.804 415 E CB -0.156 29.393 29.700 -0.253 0.000 0.741 415 E HN 0.441 nan 8.360 nan 0.000 0.458 416 H N -0.280 118.751 119.070 -0.064 0.000 2.685 416 H HA 0.239 4.796 4.556 0.001 0.000 0.307 416 H C -0.827 174.560 175.328 0.098 0.000 1.017 416 H CA -0.552 55.411 56.048 -0.141 0.000 1.237 416 H CB 0.012 29.329 29.762 -0.741 0.000 1.409 416 H HN 0.065 nan 8.280 nan 0.000 0.488 417 F N 1.503 121.635 119.950 0.302 0.000 2.579 417 F HA 0.620 5.147 4.527 0.001 0.000 0.324 417 F C -1.468 174.565 175.800 0.389 0.000 1.058 417 F CA -1.692 56.407 58.000 0.164 0.000 0.944 417 F CB 1.433 40.334 39.000 -0.165 0.000 1.245 417 F HN 0.154 nan 8.300 nan 0.000 0.477 418 F N 2.500 122.660 119.950 0.351 0.000 2.496 418 F HA 0.787 5.314 4.527 0.001 0.000 0.341 418 F C -1.217 174.644 175.800 0.102 0.000 1.134 418 F CA -1.770 56.356 58.000 0.210 0.000 0.968 418 F CB 1.383 40.518 39.000 0.224 0.000 1.205 418 F HN 0.871 nan 8.300 nan 0.000 0.436 419 A N 8.545 131.153 122.820 -0.353 0.000 3.082 419 A HA 0.539 4.860 4.320 0.001 0.000 0.328 419 A C -2.966 174.192 177.584 -0.709 0.000 1.089 419 A CA -1.416 50.291 52.037 -0.550 0.000 0.802 419 A CB -0.132 18.719 19.000 -0.247 0.000 1.138 419 A HN 0.458 nan 8.150 nan 0.000 0.474 420 P HA 0.115 nan 4.420 nan 0.000 0.272 420 P C -0.826 176.162 177.300 -0.519 0.000 1.230 420 P CA 0.165 62.768 63.100 -0.829 0.000 0.788 420 P CB 0.533 31.472 31.700 -1.268 0.000 0.949 421 Y N 0.613 120.713 120.300 -0.334 0.000 2.377 421 Y HA 0.235 4.785 4.550 0.000 0.000 0.330 421 Y C 1.023 176.614 175.900 -0.516 0.000 1.108 421 Y CA 0.442 58.352 58.100 -0.316 0.000 1.308 421 Y CB 0.129 38.536 38.460 -0.088 0.000 1.216 421 Y HN 0.108 nan 8.280 nan 0.000 0.518 422 I N 3.475 123.787 120.570 -0.429 0.000 2.389 422 I HA 0.130 4.300 4.170 0.001 0.000 0.288 422 I C -0.546 175.272 176.117 -0.498 0.000 0.999 422 I CA -0.912 60.050 61.300 -0.562 0.000 1.129 422 I CB 1.372 38.956 38.000 -0.693 0.000 1.288 422 I HN 0.511 nan 8.210 nan 0.000 0.444 423 D N 7.518 127.637 120.400 -0.468 0.000 2.359 423 D HA 0.097 4.738 4.640 0.001 0.000 0.250 423 D C 0.922 177.033 176.300 -0.314 0.000 1.264 423 D CA -0.143 53.690 54.000 -0.278 0.000 0.911 423 D CB 0.912 41.637 40.800 -0.124 0.000 1.056 423 D HN 0.343 nan 8.370 nan 0.000 0.499 424 M N 2.181 121.496 119.600 -0.474 0.000 2.460 424 M HA -0.113 4.368 4.480 0.001 0.000 0.263 424 M C 1.867 177.848 176.300 -0.532 0.000 1.071 424 M CA 0.587 55.342 55.300 -0.909 0.000 1.096 424 M CB -1.015 30.677 32.600 -1.512 0.000 1.408 424 M HN 0.441 nan 8.290 nan 0.000 0.463 425 S N -0.351 115.254 115.700 -0.159 0.000 2.562 425 S HA 0.129 4.600 4.470 0.001 0.000 0.221 425 S C 0.836 175.457 174.600 0.035 0.000 0.975 425 S CA -0.262 57.952 58.200 0.023 0.000 0.918 425 S CB -0.512 62.763 63.200 0.126 0.000 0.772 425 S HN 0.397 nan 8.310 nan 0.000 0.531 426 L N 2.971 124.197 121.223 0.005 0.000 2.453 426 L HA 0.160 4.501 4.340 0.001 0.000 0.272 426 L C 1.846 178.767 176.870 0.085 0.000 1.182 426 L CA -0.091 54.779 54.840 0.050 0.000 0.858 426 L CB 0.628 42.713 42.059 0.043 0.000 1.120 426 L HN 0.397 nan 8.230 nan 0.000 0.474 427 S N 1.352 117.098 115.700 0.076 0.000 2.447 427 S HA -0.112 4.358 4.470 0.001 0.000 0.233 427 S C 1.435 176.085 174.600 0.084 0.000 1.006 427 S CA 0.741 58.988 58.200 0.079 0.000 0.957 427 S CB -0.399 62.835 63.200 0.057 0.000 0.773 427 S HN 0.641 nan 8.310 nan 0.000 0.507 428 V N -0.913 119.049 119.914 0.081 0.000 3.510 428 V HA 0.170 4.291 4.120 0.001 0.000 0.270 428 V C 0.942 177.094 176.094 0.096 0.000 1.201 428 V CA 0.348 62.690 62.300 0.070 0.000 1.166 428 V CB -2.087 29.771 31.823 0.058 0.000 0.825 428 V HN 0.574 nan 8.190 nan 0.000 0.484 429 H N 2.841 121.936 119.070 0.041 0.000 3.192 429 H HA 0.185 4.740 4.556 -0.001 0.000 0.295 429 H C 0.473 175.786 175.328 -0.025 0.000 0.943 429 H CA 0.625 56.705 56.048 0.052 0.000 1.416 429 H CB 0.147 29.904 29.762 -0.009 0.000 1.434 429 H HN 0.557 nan 8.280 nan 0.000 0.565 430 K N 6.173 126.169 120.400 -0.674 0.000 2.090 430 K HA 0.280 4.601 4.320 0.001 0.000 0.249 430 K C -2.424 173.623 176.600 -0.923 0.000 0.995 430 K CA -1.894 53.896 56.287 -0.828 0.000 0.914 430 K CB 0.526 32.322 32.500 -1.173 0.000 1.057 430 K HN 0.503 nan 8.250 nan 0.000 0.462 431 P HA -0.042 nan 4.420 nan 0.000 0.266 431 P C 0.550 177.656 177.300 -0.322 0.000 1.195 431 P CA 0.243 63.164 63.100 -0.298 0.000 0.768 431 P CB 0.404 32.002 31.700 -0.171 0.000 0.838 432 L N 2.920 124.060 121.223 -0.138 0.000 2.081 432 L HA -0.209 4.132 4.340 0.001 0.000 0.212 432 L C 2.282 179.129 176.870 -0.038 0.000 1.080 432 L CA 1.629 56.412 54.840 -0.096 0.000 0.754 432 L CB -1.035 41.004 42.059 -0.032 0.000 0.893 432 L HN 0.304 nan 8.230 nan 0.000 0.433 433 V N -2.659 117.238 119.914 -0.029 0.000 2.490 433 V HA -0.262 3.858 4.120 0.001 0.000 0.250 433 V C 2.222 178.302 176.094 -0.024 0.000 1.061 433 V CA 1.987 64.292 62.300 0.008 0.000 1.064 433 V CB -0.738 31.093 31.823 0.013 0.000 0.670 433 V HN 0.524 nan 8.190 nan 0.000 0.461 434 E N -0.291 119.822 120.200 -0.145 0.000 2.072 434 E HA -0.190 4.160 4.350 0.001 0.000 0.191 434 E C 2.099 178.550 176.600 -0.249 0.000 0.985 434 E CA 1.501 57.772 56.400 -0.215 0.000 0.801 434 E CB -0.379 29.123 29.700 -0.330 0.000 0.750 434 E HN 0.764 nan 8.360 nan 0.000 0.452 435 Y N 0.261 120.399 120.300 -0.269 0.000 2.207 435 Y HA -0.231 4.321 4.550 0.004 0.000 0.287 435 Y C 2.409 178.256 175.900 -0.089 0.000 1.156 435 Y CA 0.717 58.601 58.100 -0.359 0.000 1.182 435 Y CB -0.220 37.836 38.460 -0.672 0.000 0.979 435 Y HN 0.197 nan 8.280 nan 0.000 0.521 436 A N 0.361 123.321 122.820 0.234 0.000 1.883 436 A HA -0.255 4.065 4.320 0.001 0.000 0.217 436 A C 2.048 179.764 177.584 0.221 0.000 1.186 436 A CA 2.043 54.183 52.037 0.172 0.000 0.624 436 A CB -0.519 18.473 19.000 -0.014 0.000 0.822 436 A HN 0.256 nan 8.150 nan 0.000 0.444 437 K N -0.178 120.351 120.400 0.215 0.000 2.063 437 K HA -0.011 4.310 4.320 0.001 0.000 0.208 437 K C 1.782 178.424 176.600 0.070 0.000 1.048 437 K CA 1.349 57.760 56.287 0.207 0.000 0.928 437 K CB -0.482 32.059 32.500 0.068 0.000 0.713 437 K HN 0.539 nan 8.250 nan 0.000 0.442 438 L N -0.067 121.068 121.223 -0.145 0.000 2.095 438 L HA -0.089 4.252 4.340 0.001 0.000 0.204 438 L C 2.297 178.927 176.870 -0.400 0.000 1.080 438 L CA 1.561 56.120 54.840 -0.467 0.000 0.759 438 L CB -0.741 40.681 42.059 -1.061 0.000 0.914 438 L HN 0.329 nan 8.230 nan 0.000 0.439 439 T N -3.887 110.520 114.554 -0.246 0.000 3.014 439 T HA 0.134 4.485 4.350 0.001 0.000 0.263 439 T C 1.613 176.549 174.700 0.394 0.000 1.078 439 T CA 0.719 62.878 62.100 0.098 0.000 1.135 439 T CB 0.321 69.294 68.868 0.175 0.000 0.895 439 T HN 0.460 nan 8.240 nan 0.000 0.480 440 G N 0.550 109.548 108.800 0.330 0.000 2.199 440 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 440 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 440 G C 0.251 175.331 174.900 0.301 0.000 0.982 440 G CA 0.419 45.774 45.100 0.424 0.000 0.632 440 G HN 0.957 nan 8.290 nan 0.000 0.529 441 T N 0.237 114.817 114.554 0.043 0.000 2.824 441 T HA 0.584 4.934 4.350 0.001 0.000 0.280 441 T C 1.095 175.331 174.700 -0.773 0.000 0.995 441 T CA 0.192 62.102 62.100 -0.317 0.000 1.009 441 T CB 0.947 69.586 68.868 -0.381 0.000 0.955 441 T HN 0.461 nan 8.240 nan 0.000 0.452 442 K N 3.326 123.099 120.400 -1.046 0.000 2.440 442 K HA 0.194 4.515 4.320 0.001 0.000 0.206 442 K C -0.953 174.837 176.600 -1.350 0.000 1.025 442 K CA -0.415 55.194 56.287 -1.129 0.000 1.135 442 K CB 0.075 31.948 32.500 -1.044 0.000 0.856 442 K HN 0.544 nan 8.250 nan 0.000 0.502 443 Y N 0.444 120.189 120.300 -0.926 0.000 2.364 443 Y HA 0.502 5.053 4.550 0.002 0.000 0.340 443 Y C -0.554 174.612 175.900 -1.223 0.000 0.975 443 Y CA -1.292 56.323 58.100 -0.808 0.000 1.089 443 Y CB 1.218 39.349 38.460 -0.548 0.000 1.192 443 Y HN -0.141 nan 8.280 nan 0.000 0.454 444 F N -0.039 119.742 119.950 -0.281 0.000 2.599 444 F HA 0.513 5.043 4.527 0.005 0.000 0.311 444 F C -0.297 175.239 175.800 -0.439 0.000 1.076 444 F CA -1.127 56.620 58.000 -0.422 0.000 0.937 444 F CB 2.371 41.126 39.000 -0.409 0.000 1.282 444 F HN 0.215 nan 8.300 nan 0.000 0.460 445 T N 3.933 118.260 114.554 -0.379 0.000 2.743 445 T HA 0.469 4.820 4.350 0.001 0.000 0.292 445 T C -0.275 174.172 174.700 -0.421 0.000 0.972 445 T CA -0.514 61.276 62.100 -0.516 0.000 0.967 445 T CB 0.179 68.446 68.868 -1.002 0.000 0.926 445 T HN 0.273 nan 8.240 nan 0.000 0.459 446 L N 3.252 124.288 121.223 -0.311 0.000 2.281 446 L HA 0.661 5.002 4.340 0.001 0.000 0.285 446 L C 0.484 177.252 176.870 -0.169 0.000 1.074 446 L CA -0.680 53.971 54.840 -0.316 0.000 0.817 446 L CB 0.420 42.281 42.059 -0.329 0.000 1.168 446 L HN 0.630 nan 8.230 nan 0.000 0.434 447 A N 4.180 126.828 122.820 -0.288 0.000 2.374 447 A HA 0.876 5.196 4.320 0.001 0.000 0.317 447 A C -1.197 176.329 177.584 -0.096 0.000 1.094 447 A CA -0.392 51.358 52.037 -0.478 0.000 0.765 447 A CB 1.172 19.407 19.000 -1.276 0.000 1.268 447 A HN 0.535 nan 8.150 nan 0.000 0.438 448 F N 1.223 121.373 119.950 0.332 0.000 2.563 448 F HA 0.494 5.022 4.527 0.002 0.000 0.316 448 F C 0.126 175.927 175.800 0.003 0.000 1.076 448 F CA -0.860 57.232 58.000 0.153 0.000 0.921 448 F CB 1.769 40.830 39.000 0.102 0.000 1.209 448 F HN 0.288 nan 8.300 nan 0.000 0.462 449 I N 4.192 124.662 120.570 -0.167 0.000 2.416 449 I HA 0.327 4.498 4.170 0.001 0.000 0.288 449 I C -0.140 175.977 176.117 0.001 0.000 1.051 449 I CA 0.011 61.080 61.300 -0.386 0.000 1.375 449 I CB 0.464 37.964 38.000 -0.834 0.000 1.407 449 I HN 0.460 nan 8.210 nan 0.000 0.516 450 L N 5.611 126.850 121.223 0.028 0.000 2.277 450 L HA 0.400 4.741 4.340 0.001 0.000 0.254 450 L C -0.759 176.145 176.870 0.056 0.000 1.044 450 L CA -1.112 53.812 54.840 0.139 0.000 0.842 450 L CB 1.866 44.029 42.059 0.173 0.000 1.422 450 L HN 0.337 nan 8.230 nan 0.000 0.422 451 Y N 0.777 121.065 120.300 -0.019 0.000 2.402 451 Y HA 0.247 4.798 4.550 0.003 0.000 0.333 451 Y C 0.237 176.085 175.900 -0.088 0.000 1.076 451 Y CA 0.131 58.134 58.100 -0.162 0.000 1.299 451 Y CB 1.191 39.563 38.460 -0.148 0.000 1.197 451 Y HN 0.411 nan 8.280 nan 0.000 0.517 452 S N 3.903 119.071 115.700 -0.887 0.000 2.429 452 S HA 0.253 4.724 4.470 0.001 0.000 0.302 452 S C 0.822 174.809 174.600 -1.022 0.000 1.115 452 S CA -0.157 57.663 58.200 -0.633 0.000 1.095 452 S CB 0.572 63.639 63.200 -0.221 0.000 0.987 452 S HN 0.895 nan 8.310 nan 0.000 0.474 453 S N 4.587 119.972 115.700 -0.525 0.000 2.387 453 S HA -0.080 4.391 4.470 0.001 0.000 0.226 453 S C 1.787 176.268 174.600 -0.199 0.000 1.026 453 S CA 1.084 59.155 58.200 -0.215 0.000 0.972 453 S CB -0.754 62.484 63.200 0.063 0.000 0.814 453 S HN 0.562 nan 8.310 nan 0.000 0.477 454 V N 0.735 120.487 119.914 -0.270 0.000 2.252 454 V HA -0.201 3.920 4.120 0.001 0.000 0.249 454 V C 2.054 177.880 176.094 -0.448 0.000 1.056 454 V CA 1.925 63.993 62.300 -0.387 0.000 1.022 454 V CB -0.978 30.507 31.823 -0.563 0.000 0.641 454 V HN 0.581 nan 8.190 nan 0.000 0.445 455 Y N -0.734 119.466 120.300 -0.166 0.000 2.457 455 Y HA 0.279 4.829 4.550 -0.001 0.000 0.263 455 Y C 1.311 177.133 175.900 -0.131 0.000 1.164 455 Y CA -0.250 57.771 58.100 -0.133 0.000 1.274 455 Y CB -0.765 37.608 38.460 -0.145 0.000 1.097 455 Y HN 0.439 nan 8.280 nan 0.000 0.523 456 N N 0.681 119.326 118.700 -0.091 0.000 2.707 456 N HA -0.132 4.609 4.740 0.001 0.000 0.253 456 N C -0.157 175.364 175.510 0.018 0.000 0.998 456 N CA 1.224 54.295 53.050 0.035 0.000 0.751 456 N CB -0.940 37.693 38.487 0.243 0.000 0.920 456 N HN 0.679 nan 8.380 nan 0.000 0.539 457 G N -1.337 107.186 108.800 -0.461 0.000 2.335 457 G HA2 0.360 4.320 3.960 0.001 0.000 0.291 457 G HA3 0.360 4.320 3.960 0.001 0.000 0.291 457 G C -3.366 171.116 174.900 -0.696 0.000 1.261 457 G CA -0.433 44.179 45.100 -0.813 0.000 0.871 457 G HN 0.146 nan 8.290 nan 0.000 0.491 458 P HA 0.500 nan 4.420 nan 0.000 0.271 458 P C -0.435 176.692 177.300 -0.288 0.000 1.216 458 P CA 0.445 63.347 63.100 -0.329 0.000 0.771 458 P CB 1.572 33.184 31.700 -0.146 0.000 0.864 459 A N 3.020 125.670 122.820 -0.283 0.000 2.612 459 A HA 0.536 4.857 4.320 0.001 0.000 0.293 459 A C -1.628 175.805 177.584 -0.253 0.000 1.075 459 A CA -0.830 51.057 52.037 -0.250 0.000 0.680 459 A CB 0.568 19.537 19.000 -0.051 0.000 1.279 459 A HN 0.398 nan 8.150 nan 0.000 0.411 460 W N 0.519 121.846 121.300 0.045 0.000 2.181 460 W HA 0.417 5.080 4.660 0.005 0.000 0.335 460 W C 1.282 177.854 176.519 0.089 0.000 1.310 460 W CA 1.327 58.716 57.345 0.073 0.000 1.226 460 W CB 0.501 30.044 29.460 0.137 0.000 1.155 460 W HN 1.751 nan 8.180 nan 0.000 0.565 461 A N 3.122 126.143 122.820 0.336 0.000 2.714 461 A HA -0.073 4.248 4.320 0.001 0.000 0.305 461 A C 1.681 179.366 177.584 0.168 0.000 1.520 461 A CA 1.865 54.053 52.037 0.253 0.000 0.879 461 A CB -1.891 17.254 19.000 0.242 0.000 0.976 461 A HN 2.204 nan 8.150 nan 0.000 0.487 462 G N -2.876 105.994 108.800 0.118 0.000 2.155 462 G HA2 0.038 3.998 3.960 0.001 0.000 0.257 462 G HA3 0.038 3.998 3.960 0.001 0.000 0.257 462 G C 0.660 175.581 174.900 0.035 0.000 0.983 462 G CA 1.493 46.623 45.100 0.050 0.000 0.676 462 G HN 2.395 nan 8.290 nan 0.000 0.528 463 S N -1.267 114.494 115.700 0.102 0.000 2.906 463 S HA 0.282 4.753 4.470 0.001 0.000 0.195 463 S C 0.038 174.784 174.600 0.243 0.000 0.778 463 S CA -0.030 58.263 58.200 0.155 0.000 0.980 463 S CB -0.523 62.709 63.200 0.054 0.000 1.469 463 S HN 0.587 nan 8.310 nan 0.000 0.550 464 I N 2.901 123.615 120.570 0.240 0.000 2.359 464 I HA 0.423 4.594 4.170 0.001 0.000 0.294 464 I C -2.332 173.901 176.117 0.194 0.000 0.987 464 I CA -2.591 58.854 61.300 0.241 0.000 1.225 464 I CB 1.632 39.807 38.000 0.292 0.000 1.366 464 I HN 0.121 nan 8.210 nan 0.000 0.466 465 P HA -0.085 nan 4.420 nan 0.000 0.262 465 P C 0.574 177.895 177.300 0.036 0.000 1.182 465 P CA -0.076 62.916 63.100 -0.179 0.000 0.761 465 P CB 0.543 32.122 31.700 -0.201 0.000 0.795 466 L N 4.888 126.066 121.223 -0.074 0.000 2.043 466 L HA -0.216 4.124 4.340 0.001 0.000 0.212 466 L C 1.775 178.863 176.870 0.364 0.000 1.075 466 L CA 2.013 56.888 54.840 0.058 0.000 0.752 466 L CB -1.025 40.996 42.059 -0.063 0.000 0.891 466 L HN 0.445 nan 8.230 nan 0.000 0.432 467 E N -0.297 119.964 120.200 0.101 0.000 2.502 467 E HA -0.225 4.126 4.350 0.001 0.000 0.194 467 E C 1.811 178.395 176.600 -0.028 0.000 1.062 467 E CA 0.430 56.835 56.400 0.007 0.000 0.867 467 E CB -0.442 29.203 29.700 -0.092 0.000 0.888 467 E HN 0.632 nan 8.360 nan 0.000 0.510 468 K N 0.575 120.918 120.400 -0.096 0.000 2.113 468 K HA -0.123 4.198 4.320 0.001 0.000 0.208 468 K C 0.771 177.045 176.600 -0.544 0.000 1.047 468 K CA 1.495 57.490 56.287 -0.487 0.000 0.928 468 K CB -0.146 31.779 32.500 -0.959 0.000 0.716 468 K HN 0.161 nan 8.250 nan 0.000 0.446 469 F N -0.499 119.540 119.950 0.149 0.000 2.641 469 F HA 0.086 4.611 4.527 -0.003 0.000 0.302 469 F C 1.417 177.370 175.800 0.256 0.000 1.098 469 F CA -0.630 57.443 58.000 0.121 0.000 1.318 469 F CB 0.506 39.452 39.000 -0.091 0.000 1.035 469 F HN -0.209 nan 8.300 nan 0.000 0.551 470 V N 0.249 120.279 119.914 0.192 0.000 2.287 470 V HA -0.308 3.813 4.120 0.001 0.000 0.248 470 V C 1.905 178.047 176.094 0.079 0.000 1.053 470 V CA 2.134 64.431 62.300 -0.005 0.000 1.027 470 V CB -0.315 31.367 31.823 -0.234 0.000 0.646 470 V HN 0.260 nan 8.190 nan 0.000 0.447 471 D N -0.353 120.083 120.400 0.059 0.000 2.144 471 D HA -0.149 4.492 4.640 0.001 0.000 0.199 471 D C 2.254 178.610 176.300 0.092 0.000 0.984 471 D CA 1.154 55.187 54.000 0.056 0.000 0.834 471 D CB -0.192 40.625 40.800 0.029 0.000 0.955 471 D HN 0.552 nan 8.370 nan 0.000 0.465 472 E N 0.080 120.367 120.200 0.146 0.000 2.110 472 E HA -0.105 4.245 4.350 0.001 0.000 0.193 472 E C 2.215 178.894 176.600 0.132 0.000 0.988 472 E CA 0.547 57.033 56.400 0.143 0.000 0.804 472 E CB 0.177 30.004 29.700 0.212 0.000 0.745 472 E HN 0.106 nan 8.360 nan 0.000 0.458 473 V N 1.251 121.277 119.914 0.187 0.000 2.358 473 V HA -0.237 3.883 4.120 0.001 0.000 0.246 473 V C 2.444 178.614 176.094 0.127 0.000 1.047 473 V CA 1.733 64.141 62.300 0.180 0.000 1.035 473 V CB -0.515 31.494 31.823 0.310 0.000 0.658 473 V HN 0.220 nan 8.190 nan 0.000 0.452 474 R N 0.241 120.805 120.500 0.107 0.000 2.083 474 R HA -0.197 4.144 4.340 0.001 0.000 0.237 474 R C 2.265 178.599 176.300 0.057 0.000 1.137 474 R CA 1.902 58.044 56.100 0.070 0.000 0.951 474 R CB -0.193 30.136 30.300 0.049 0.000 0.851 474 R HN 0.540 nan 8.270 nan 0.000 0.434 475 E N 0.673 120.906 120.200 0.055 0.000 2.106 475 E HA -0.199 4.152 4.350 0.001 0.000 0.192 475 E C 2.036 178.662 176.600 0.043 0.000 0.984 475 E CA 0.805 57.230 56.400 0.042 0.000 0.806 475 E CB -0.273 29.447 29.700 0.035 0.000 0.750 475 E HN 0.277 nan 8.360 nan 0.000 0.458 476 L N 1.494 122.748 121.223 0.051 0.000 2.083 476 L HA -0.137 4.204 4.340 0.001 0.000 0.209 476 L C 2.241 179.127 176.870 0.027 0.000 1.083 476 L CA 1.632 56.496 54.840 0.041 0.000 0.752 476 L CB -0.204 41.892 42.059 0.060 0.000 0.899 476 L HN -0.090 nan 8.230 nan 0.000 0.433 477 R N -0.451 120.076 120.500 0.045 0.000 2.148 477 R HA -0.122 4.219 4.340 0.001 0.000 0.227 477 R C 1.996 178.319 176.300 0.039 0.000 1.103 477 R CA 1.299 57.425 56.100 0.044 0.000 0.983 477 R CB -0.252 30.083 30.300 0.058 0.000 0.874 477 R HN 0.543 nan 8.270 nan 0.000 0.451 478 E N 0.705 120.928 120.200 0.038 0.000 2.265 478 E HA -0.152 4.199 4.350 0.001 0.000 0.196 478 E C 1.490 178.116 176.600 0.042 0.000 0.996 478 E CA 0.972 57.394 56.400 0.036 0.000 0.832 478 E CB 0.002 29.721 29.700 0.032 0.000 0.756 478 E HN 0.519 nan 8.360 nan 0.000 0.491 479 I N -4.158 116.440 120.570 0.048 0.000 3.891 479 I HA 0.424 4.595 4.170 0.001 0.000 0.331 479 I C 1.043 177.194 176.117 0.056 0.000 1.406 479 I CA 0.205 61.551 61.300 0.077 0.000 1.139 479 I CB 0.475 38.557 38.000 0.137 0.000 1.056 479 I HN 0.048 nan 8.210 nan 0.000 0.399 480 G N 0.925 109.745 108.800 0.034 0.000 2.176 480 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 480 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 480 G C 0.583 175.487 174.900 0.006 0.000 0.979 480 G CA -0.199 44.925 45.100 0.041 0.000 0.641 480 G HN 0.848 nan 8.290 nan 0.000 0.530 481 G N -0.875 107.877 108.800 -0.080 0.000 2.616 481 G HA2 0.606 4.567 3.960 0.001 0.000 0.268 481 G HA3 0.606 4.567 3.960 0.001 0.000 0.268 481 G C -0.237 174.667 174.900 0.006 0.000 1.213 481 G CA 0.781 45.765 45.100 -0.194 0.000 0.926 481 G HN 0.638 nan 8.290 nan 0.000 0.523 482 E N -2.143 118.092 120.200 0.057 0.000 2.423 482 E HA 0.524 4.875 4.350 0.001 0.000 0.280 482 E C -0.845 175.792 176.600 0.062 0.000 1.030 482 E CA -0.518 55.952 56.400 0.117 0.000 0.812 482 E CB 1.898 31.691 29.700 0.156 0.000 1.313 482 E HN 0.897 nan 8.360 nan 0.000 0.456 483 V N -0.560 119.366 119.914 0.020 0.000 3.040 483 V HA 0.735 4.856 4.120 0.001 0.000 0.312 483 V C -0.448 175.586 176.094 -0.099 0.000 1.115 483 V CA -0.813 61.458 62.300 -0.049 0.000 0.998 483 V CB 1.753 33.559 31.823 -0.028 0.000 1.042 483 V HN 0.660 nan 8.190 nan 0.000 0.433 484 I N 3.244 123.698 120.570 -0.193 0.000 2.404 484 I HA 0.474 4.645 4.170 0.001 0.000 0.293 484 I C -0.770 175.235 176.117 -0.188 0.000 0.992 484 I CA -0.710 60.465 61.300 -0.209 0.000 1.149 484 I CB 1.894 39.651 38.000 -0.405 0.000 1.315 484 I HN 0.430 nan 8.210 nan 0.000 0.446 485 I N 5.224 125.711 120.570 -0.139 0.000 2.315 485 I HA 0.435 4.606 4.170 0.001 0.000 0.291 485 I C 0.530 176.473 176.117 -0.291 0.000 1.006 485 I CA -0.226 60.945 61.300 -0.215 0.000 1.265 485 I CB 1.111 38.967 38.000 -0.241 0.000 1.387 485 I HN 0.560 nan 8.210 nan 0.000 0.475 486 A N 7.051 129.709 122.820 -0.271 0.000 2.312 486 A HA 0.829 5.150 4.320 0.001 0.000 0.326 486 A C -1.015 176.451 177.584 -0.197 0.000 1.172 486 A CA -0.343 51.633 52.037 -0.102 0.000 0.821 486 A CB 0.681 19.796 19.000 0.192 0.000 1.166 486 A HN 0.470 nan 8.150 nan 0.000 0.493 487 F N 0.876 120.862 119.950 0.060 0.000 2.522 487 F HA 0.684 5.213 4.527 0.003 0.000 0.324 487 F C 1.057 176.792 175.800 -0.108 0.000 1.077 487 F CA 0.788 58.816 58.000 0.046 0.000 0.944 487 F CB 2.174 41.200 39.000 0.043 0.000 1.175 487 F HN 1.206 nan 8.300 nan 0.000 0.468 488 G N 1.016 109.709 108.800 -0.178 0.000 2.709 488 G HA2 0.398 4.359 3.960 0.001 0.000 0.228 488 G HA3 0.398 4.359 3.960 0.001 0.000 0.228 488 G C 0.131 174.454 174.900 -0.961 0.000 1.215 488 G CA -0.157 44.409 45.100 -0.890 0.000 1.003 488 G HN 2.022 nan 8.290 nan 0.000 0.584 489 G N -1.677 106.480 108.800 -1.072 0.000 2.472 489 G HA2 0.385 4.346 3.960 0.001 0.000 0.205 489 G HA3 0.385 4.346 3.960 0.001 0.000 0.205 489 G C 1.219 175.890 174.900 -0.382 0.000 1.270 489 G CA 1.797 46.167 45.100 -1.217 0.000 0.974 489 G HN 2.383 nan 8.290 nan 0.000 0.542 490 A N -0.958 121.670 122.820 -0.320 0.000 1.930 490 A HA 0.460 4.781 4.320 0.001 0.000 0.217 490 A C 1.613 179.172 177.584 -0.042 0.000 1.175 490 A CA 3.305 55.254 52.037 -0.147 0.000 0.627 490 A CB -0.691 18.214 19.000 -0.158 0.000 0.815 490 A HN 2.406 nan 8.150 nan 0.000 0.443 491 V N -3.271 116.641 119.914 -0.003 0.000 2.531 491 V HA 0.791 4.912 4.120 0.001 0.000 0.301 491 V C 0.345 176.484 176.094 0.074 0.000 1.034 491 V CA -0.457 61.853 62.300 0.017 0.000 0.865 491 V CB 0.733 32.568 31.823 0.021 0.000 0.995 491 V HN 0.436 nan 8.190 nan 0.000 0.424 492 G N 4.197 112.966 108.800 -0.052 0.000 2.516 492 G HA2 0.574 4.535 3.960 0.001 0.000 0.276 492 G HA3 0.574 4.535 3.960 0.001 0.000 0.276 492 G C -2.480 172.453 174.900 0.055 0.000 1.390 492 G CA -1.156 43.904 45.100 -0.068 0.000 1.050 492 G HN 0.780 nan 8.290 nan 0.000 0.519 493 P HA 0.201 nan 4.420 nan 0.000 0.287 493 P C -0.910 176.538 177.300 0.246 0.000 1.281 493 P CA -0.103 63.041 63.100 0.074 0.000 0.781 493 P CB 0.457 32.225 31.700 0.113 0.000 0.903 494 Y N 1.587 121.943 120.300 0.092 0.000 2.379 494 Y HA 0.055 4.606 4.550 0.001 0.000 0.337 494 Y C 2.328 178.321 175.900 0.154 0.000 1.238 494 Y CA -1.140 57.042 58.100 0.136 0.000 1.405 494 Y CB 0.705 39.241 38.460 0.127 0.000 1.310 494 Y HN 0.209 nan 8.280 nan 0.000 0.569 495 L N 1.518 122.963 121.223 0.370 0.000 2.043 495 L HA -0.312 4.029 4.340 0.001 0.000 0.212 495 L C 2.359 179.392 176.870 0.273 0.000 1.075 495 L CA 1.454 56.472 54.840 0.297 0.000 0.752 495 L CB -0.649 41.574 42.059 0.273 0.000 0.891 495 L HN 0.856 nan 8.230 nan 0.000 0.432 496 C N -1.854 117.594 119.300 0.247 0.000 2.472 496 C HA -0.020 4.441 4.460 0.001 0.000 0.278 496 C C 2.316 177.380 174.990 0.123 0.000 1.447 496 C CA -0.167 58.941 59.018 0.150 0.000 1.773 496 C CB -0.953 26.889 27.740 0.170 0.000 1.793 496 C HN 0.527 nan 8.230 nan 0.000 0.544 497 Q N 0.256 120.144 119.800 0.145 0.000 2.226 497 Q HA -0.078 4.263 4.340 0.001 0.000 0.199 497 Q C 2.313 178.312 176.000 -0.002 0.000 0.945 497 Q CA 1.204 57.032 55.803 0.041 0.000 0.861 497 Q CB -0.258 28.469 28.738 -0.020 0.000 0.953 497 Q HN 0.647 nan 8.270 nan 0.000 0.490 498 Q N 1.296 121.095 119.800 -0.003 0.000 2.123 498 Q HA 0.048 4.389 4.340 0.001 0.000 0.199 498 Q C -0.031 175.959 176.000 -0.018 0.000 0.966 498 Q CA 0.775 56.498 55.803 -0.133 0.000 0.845 498 Q CB -0.154 28.271 28.738 -0.520 0.000 0.907 498 Q HN 0.278 nan 8.270 nan 0.000 0.439 499 A N 0.418 123.316 122.820 0.130 0.000 2.520 499 A HA 0.208 4.529 4.320 0.001 0.000 0.245 499 A C 1.181 178.698 177.584 -0.111 0.000 1.072 499 A CA 0.555 52.563 52.037 -0.048 0.000 0.761 499 A CB 0.054 18.959 19.000 -0.158 0.000 1.004 499 A HN 0.542 nan 8.150 nan 0.000 0.499 500 S N 1.460 117.069 115.700 -0.152 0.000 2.436 500 S HA 0.067 4.538 4.470 0.001 0.000 0.228 500 S C 0.838 175.364 174.600 -0.124 0.000 1.014 500 S CA 0.987 59.118 58.200 -0.116 0.000 0.950 500 S CB -0.501 62.639 63.200 -0.101 0.000 0.784 500 S HN 1.413 nan 8.310 nan 0.000 0.504 501 T N -2.283 112.169 114.554 -0.170 0.000 2.906 501 T HA 0.561 4.912 4.350 0.001 0.000 0.295 501 T C -2.680 171.912 174.700 -0.179 0.000 1.075 501 T CA -1.858 60.151 62.100 -0.151 0.000 1.005 501 T CB 1.896 70.676 68.868 -0.146 0.000 1.136 501 T HN -0.168 nan 8.240 nan 0.000 0.498 502 P HA -0.049 nan 4.420 nan 0.000 0.220 502 P C 0.898 178.100 177.300 -0.163 0.000 1.148 502 P CA 1.090 64.106 63.100 -0.139 0.000 0.803 502 P CB 0.217 31.861 31.700 -0.092 0.000 0.782 503 E N 0.052 120.157 120.200 -0.159 0.000 2.072 503 E HA -0.201 4.150 4.350 0.001 0.000 0.191 503 E C 2.248 178.696 176.600 -0.252 0.000 0.985 503 E CA 1.106 57.409 56.400 -0.161 0.000 0.801 503 E CB -0.848 28.776 29.700 -0.127 0.000 0.750 503 E HN 0.173 nan 8.360 nan 0.000 0.452 504 Q N 0.361 119.951 119.800 -0.351 0.000 2.084 504 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 504 Q C 1.981 177.517 176.000 -0.773 0.000 0.978 504 Q CA 1.061 56.497 55.803 -0.612 0.000 0.844 504 Q CB -0.325 27.987 28.738 -0.711 0.000 0.898 504 Q HN 0.320 nan 8.270 nan 0.000 0.426 505 L N 0.109 121.010 121.223 -0.537 0.000 2.017 505 L HA 0.014 4.355 4.340 0.001 0.000 0.208 505 L C 2.116 178.706 176.870 -0.467 0.000 1.073 505 L CA 2.294 56.848 54.840 -0.476 0.000 0.745 505 L CB -1.248 40.584 42.059 -0.377 0.000 0.894 505 L HN 0.251 nan 8.230 nan 0.000 0.432 506 A N -0.777 121.881 122.820 -0.270 0.000 1.933 506 A HA -0.280 4.041 4.320 0.001 0.000 0.218 506 A C 2.316 179.882 177.584 -0.030 0.000 1.175 506 A CA 1.782 53.772 52.037 -0.080 0.000 0.628 506 A CB -0.794 18.188 19.000 -0.030 0.000 0.814 506 A HN 0.652 nan 8.150 nan 0.000 0.444 507 E N -1.238 118.892 120.200 -0.117 0.000 2.085 507 E HA -0.242 4.109 4.350 0.001 0.000 0.194 507 E C 1.773 178.438 176.600 0.108 0.000 0.994 507 E CA 1.493 57.863 56.400 -0.050 0.000 0.801 507 E CB -0.235 29.369 29.700 -0.161 0.000 0.743 507 E HN 0.761 nan 8.360 nan 0.000 0.453 508 W N 0.181 121.456 121.300 -0.042 0.000 2.379 508 W HA -0.121 4.541 4.660 0.003 0.000 0.307 508 W C 2.143 178.737 176.519 0.124 0.000 1.200 508 W CA 0.758 58.105 57.345 0.004 0.000 1.297 508 W CB -1.350 28.070 29.460 -0.066 0.000 1.140 508 W HN 0.263 nan 8.180 nan 0.000 0.507 509 Y N -0.015 120.447 120.300 0.270 0.000 2.165 509 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 509 Y C 2.463 178.480 175.900 0.196 0.000 1.155 509 Y CA 0.935 59.131 58.100 0.160 0.000 1.164 509 Y CB -0.725 37.723 38.460 -0.021 0.000 0.978 509 Y HN -0.209 nan 8.280 nan 0.000 0.513 510 I N 0.258 121.015 120.570 0.312 0.000 2.315 510 I HA -0.297 3.874 4.170 0.001 0.000 0.248 510 I C 2.476 178.728 176.117 0.225 0.000 1.117 510 I CA 1.301 62.733 61.300 0.220 0.000 1.404 510 I CB -0.309 37.777 38.000 0.143 0.000 1.071 510 I HN 0.142 nan 8.210 nan 0.000 0.419 511 K N 0.976 121.522 120.400 0.243 0.000 2.057 511 K HA -0.164 4.157 4.320 0.001 0.000 0.207 511 K C 2.067 178.807 176.600 0.233 0.000 1.049 511 K CA 1.432 57.850 56.287 0.218 0.000 0.931 511 K CB 0.057 32.693 32.500 0.227 0.000 0.714 511 K HN 0.118 nan 8.250 nan 0.000 0.440 512 V N 1.551 121.644 119.914 0.299 0.000 2.307 512 V HA -0.253 3.867 4.120 0.001 0.000 0.245 512 V C 2.287 178.587 176.094 0.344 0.000 1.045 512 V CA 1.764 64.255 62.300 0.320 0.000 1.024 512 V CB -0.348 31.703 31.823 0.380 0.000 0.651 512 V HN 0.313 nan 8.190 nan 0.000 0.449 513 I N 0.428 121.188 120.570 0.316 0.000 2.151 513 I HA -0.287 3.884 4.170 0.001 0.000 0.243 513 I C 2.266 178.548 176.117 0.275 0.000 1.080 513 I CA 1.875 63.343 61.300 0.280 0.000 1.339 513 I CB -0.526 37.602 38.000 0.213 0.000 1.039 513 I HN 0.329 nan 8.210 nan 0.000 0.409 514 D N 0.095 120.635 120.400 0.234 0.000 2.178 514 D HA -0.121 4.520 4.640 0.001 0.000 0.202 514 D C 2.230 178.616 176.300 0.142 0.000 0.974 514 D CA 1.351 55.469 54.000 0.196 0.000 0.841 514 D CB -0.395 40.504 40.800 0.164 0.000 0.953 514 D HN 0.276 nan 8.370 nan 0.000 0.478 515 T N -0.420 114.214 114.554 0.132 0.000 2.788 515 T HA -0.147 4.203 4.350 0.001 0.000 0.268 515 T C 1.313 175.909 174.700 -0.174 0.000 1.044 515 T CA 0.947 63.035 62.100 -0.020 0.000 1.139 515 T CB -0.211 68.650 68.868 -0.012 0.000 0.867 515 T HN 0.251 nan 8.240 nan 0.000 0.454 516 Y N 0.797 121.182 120.300 0.142 0.000 2.458 516 Y HA 0.345 4.894 4.550 -0.001 0.000 0.256 516 Y C 1.117 177.103 175.900 0.142 0.000 1.159 516 Y CA -0.789 57.398 58.100 0.146 0.000 1.261 516 Y CB -0.197 38.362 38.460 0.166 0.000 1.119 516 Y HN 0.217 nan 8.280 nan 0.000 0.524 517 N N 0.833 119.678 118.700 0.242 0.000 2.714 517 N HA -0.212 4.528 4.740 0.001 0.000 0.252 517 N C -0.229 175.453 175.510 0.287 0.000 1.014 517 N CA -0.037 53.159 53.050 0.244 0.000 0.735 517 N CB -0.506 38.076 38.487 0.160 0.000 0.924 517 N HN 0.316 nan 8.380 nan 0.000 0.540 518 A N 0.401 123.409 122.820 0.313 0.000 2.445 518 A HA 0.280 4.601 4.320 0.001 0.000 0.242 518 A C 1.429 179.177 177.584 0.273 0.000 1.075 518 A CA 0.723 52.920 52.037 0.267 0.000 0.777 518 A CB 0.449 19.591 19.000 0.237 0.000 1.013 518 A HN 0.594 nan 8.150 nan 0.000 0.493 519 T N -1.454 113.234 114.554 0.224 0.000 3.040 519 T HA 0.351 4.701 4.350 0.001 0.000 0.266 519 T C -0.221 174.541 174.700 0.104 0.000 1.005 519 T CA 0.206 62.429 62.100 0.205 0.000 0.906 519 T CB -0.310 68.667 68.868 0.182 0.000 1.082 519 T HN 0.589 nan 8.240 nan 0.000 0.531 520 Y N 0.411 120.725 120.300 0.024 0.000 2.390 520 Y HA 0.542 5.093 4.550 0.001 0.000 0.324 520 Y C -1.732 174.152 175.900 -0.027 0.000 1.151 520 Y CA -1.412 56.676 58.100 -0.020 0.000 1.053 520 Y CB 1.488 39.886 38.460 -0.103 0.000 1.277 520 Y HN 0.065 nan 8.280 nan 0.000 0.432 521 L N 4.083 125.491 121.223 0.308 0.000 2.342 521 L HA 0.546 4.887 4.340 0.001 0.000 0.271 521 L C -1.319 175.404 176.870 -0.245 0.000 1.008 521 L CA -0.883 53.943 54.840 -0.023 0.000 0.818 521 L CB 2.056 44.006 42.059 -0.181 0.000 1.296 521 L HN 0.570 nan 8.230 nan 0.000 0.427 522 D N 0.990 121.131 120.400 -0.431 0.000 2.502 522 D HA 0.456 5.097 4.640 0.001 0.000 0.249 522 D C -1.447 174.538 176.300 -0.524 0.000 1.092 522 D CA -0.212 53.570 54.000 -0.364 0.000 0.839 522 D CB 1.185 41.930 40.800 -0.091 0.000 1.264 522 D HN 0.135 nan 8.370 nan 0.000 0.511 523 F N 2.375 122.276 119.950 -0.081 0.000 2.308 523 F HA 0.526 5.054 4.527 0.002 0.000 0.370 523 F C 0.630 176.448 175.800 0.030 0.000 1.100 523 F CA -1.043 56.918 58.000 -0.066 0.000 1.108 523 F CB 1.697 40.549 39.000 -0.248 0.000 1.293 523 F HN 0.393 nan 8.300 nan 0.000 0.478 524 A N 5.381 128.279 122.820 0.129 0.000 2.798 524 A HA 0.516 4.837 4.320 0.001 0.000 0.316 524 A C -0.251 177.273 177.584 -0.099 0.000 1.506 524 A CA -0.404 51.656 52.037 0.038 0.000 1.162 524 A CB -0.576 18.431 19.000 0.012 0.000 1.138 524 A HN 0.532 nan 8.150 nan 0.000 0.532 525 I N 2.492 123.101 120.570 0.064 0.000 2.287 525 I HA 0.206 4.376 4.170 0.001 0.000 0.290 525 I C 0.665 176.880 176.117 0.163 0.000 1.069 525 I CA 0.295 61.674 61.300 0.132 0.000 1.237 525 I CB 0.123 38.252 38.000 0.215 0.000 1.418 525 I HN 0.734 nan 8.210 nan 0.000 0.481 526 E N 3.474 123.797 120.200 0.206 0.000 2.330 526 E HA 0.243 4.594 4.350 0.001 0.000 0.200 526 E C 0.758 177.426 176.600 0.114 0.000 0.922 526 E CA 0.072 56.545 56.400 0.121 0.000 0.935 526 E CB 0.748 30.472 29.700 0.040 0.000 0.917 526 E HN 0.694 nan 8.360 nan 0.000 0.491 527 A N 1.209 124.117 122.820 0.146 0.000 2.252 527 A HA 0.594 4.915 4.320 0.001 0.000 0.305 527 A C 0.501 178.092 177.584 0.012 0.000 1.097 527 A CA -0.055 51.968 52.037 -0.023 0.000 0.849 527 A CB 0.540 19.373 19.000 -0.279 0.000 1.142 527 A HN 0.135 nan 8.150 nan 0.000 0.499 528 G N -0.364 108.417 108.800 -0.032 0.000 2.340 528 G HA2 0.470 4.431 3.960 0.001 0.000 0.245 528 G HA3 0.470 4.431 3.960 0.001 0.000 0.245 528 G C -0.048 174.844 174.900 -0.012 0.000 1.294 528 G CA 0.487 45.581 45.100 -0.011 0.000 0.896 528 G HN 1.258 nan 8.290 nan 0.000 0.522 529 I N -1.278 119.309 120.570 0.028 0.000 3.264 529 I HA 0.585 4.756 4.170 0.001 0.000 0.315 529 I C -1.287 174.841 176.117 0.018 0.000 1.154 529 I CA -1.418 59.907 61.300 0.041 0.000 0.962 529 I CB 2.664 40.736 38.000 0.119 0.000 1.265 529 I HN 0.266 nan 8.210 nan 0.000 0.463 530 D N 2.303 122.709 120.400 0.011 0.000 2.441 530 D HA 0.468 5.108 4.640 0.001 0.000 0.221 530 D C 0.842 177.135 176.300 -0.011 0.000 1.156 530 D CA -0.071 53.924 54.000 -0.009 0.000 0.896 530 D CB 1.678 42.466 40.800 -0.019 0.000 1.028 530 D HN 0.732 nan 8.370 nan 0.000 0.509 531 A N 3.663 126.472 122.820 -0.019 0.000 1.969 531 A HA -0.171 4.149 4.320 0.001 0.000 0.218 531 A C 1.820 179.374 177.584 -0.050 0.000 1.169 531 A CA 1.435 53.452 52.037 -0.034 0.000 0.635 531 A CB -0.232 18.739 19.000 -0.048 0.000 0.810 531 A HN 0.603 nan 8.150 nan 0.000 0.445 532 D N -0.494 119.878 120.400 -0.047 0.000 2.117 532 D HA -0.181 4.459 4.640 0.001 0.000 0.197 532 D C 1.977 178.249 176.300 -0.048 0.000 0.987 532 D CA 1.651 55.622 54.000 -0.049 0.000 0.829 532 D CB -0.068 40.705 40.800 -0.046 0.000 0.961 532 D HN 0.500 nan 8.370 nan 0.000 0.460 533 K N -0.393 119.980 120.400 -0.045 0.000 2.057 533 K HA -0.143 4.177 4.320 0.001 0.000 0.206 533 K C 2.103 178.670 176.600 -0.055 0.000 1.050 533 K CA 0.906 57.162 56.287 -0.051 0.000 0.935 533 K CB -0.271 32.199 32.500 -0.049 0.000 0.715 533 K HN 0.154 nan 8.250 nan 0.000 0.439 534 L N 1.127 122.321 121.223 -0.049 0.000 2.017 534 L HA -0.098 4.242 4.340 0.001 0.000 0.208 534 L C 2.240 179.059 176.870 -0.086 0.000 1.073 534 L CA 2.195 56.996 54.840 -0.066 0.000 0.745 534 L CB -0.868 41.150 42.059 -0.069 0.000 0.894 534 L HN 0.262 nan 8.230 nan 0.000 0.432 535 A N -0.828 121.950 122.820 -0.070 0.000 1.902 535 A HA -0.232 4.089 4.320 0.001 0.000 0.217 535 A C 2.019 179.583 177.584 -0.033 0.000 1.181 535 A CA 1.910 53.915 52.037 -0.053 0.000 0.623 535 A CB -0.925 18.044 19.000 -0.052 0.000 0.818 535 A HN 0.542 nan 8.150 nan 0.000 0.443 536 D N 0.007 120.383 120.400 -0.039 0.000 2.149 536 D HA -0.066 4.574 4.640 0.001 0.000 0.198 536 D C 2.219 178.500 176.300 -0.030 0.000 0.990 536 D CA 1.532 55.512 54.000 -0.033 0.000 0.839 536 D CB -0.396 40.378 40.800 -0.043 0.000 0.948 536 D HN 0.431 nan 8.370 nan 0.000 0.460 537 A N 0.510 123.304 122.820 -0.044 0.000 1.898 537 A HA -0.091 4.230 4.320 0.001 0.000 0.216 537 A C 2.364 179.953 177.584 0.008 0.000 1.181 537 A CA 0.813 52.830 52.037 -0.034 0.000 0.620 537 A CB -0.708 18.258 19.000 -0.056 0.000 0.819 537 A HN 0.214 nan 8.150 nan 0.000 0.442 538 L N -0.564 120.638 121.223 -0.035 0.000 2.201 538 L HA -0.124 4.217 4.340 0.001 0.000 0.212 538 L C 2.442 179.393 176.870 0.135 0.000 1.105 538 L CA 0.590 55.403 54.840 -0.046 0.000 0.775 538 L CB -0.524 41.395 42.059 -0.233 0.000 0.913 538 L HN 0.375 nan 8.230 nan 0.000 0.440 539 L N -0.252 121.020 121.223 0.083 0.000 2.042 539 L HA -0.253 4.088 4.340 0.001 0.000 0.210 539 L C 2.471 179.381 176.870 0.068 0.000 1.076 539 L CA 1.450 56.339 54.840 0.081 0.000 0.749 539 L CB -0.387 41.695 42.059 0.039 0.000 0.893 539 L HN 0.223 nan 8.230 nan 0.000 0.432 540 I N -1.114 119.484 120.570 0.047 0.000 2.179 540 I HA -0.257 3.914 4.170 0.001 0.000 0.242 540 I C 2.459 178.612 176.117 0.060 0.000 1.088 540 I CA 1.050 62.371 61.300 0.035 0.000 1.357 540 I CB -0.373 37.633 38.000 0.010 0.000 1.051 540 I HN -0.008 nan 8.210 nan 0.000 0.409 541 V N 1.564 121.542 119.914 0.106 0.000 2.287 541 V HA -0.324 3.797 4.120 0.001 0.000 0.248 541 V C 2.598 178.770 176.094 0.130 0.000 1.053 541 V CA 2.443 64.832 62.300 0.148 0.000 1.027 541 V CB -1.068 30.892 31.823 0.227 0.000 0.646 541 V HN 0.632 nan 8.190 nan 0.000 0.447 542 Q N 0.687 120.608 119.800 0.203 0.000 2.224 542 Q HA -0.231 4.109 4.340 0.001 0.000 0.203 542 Q C 2.285 178.257 176.000 -0.045 0.000 0.970 542 Q CA 1.777 57.593 55.803 0.021 0.000 0.865 542 Q CB -0.415 28.326 28.738 0.005 0.000 0.922 542 Q HN 0.620 nan 8.270 nan 0.000 0.445 543 R N 0.874 121.375 120.500 0.001 0.000 2.073 543 R HA -0.091 4.250 4.340 0.001 0.000 0.229 543 R C 1.709 177.995 176.300 -0.023 0.000 1.120 543 R CA 1.641 57.737 56.100 -0.006 0.000 0.967 543 R CB 0.127 30.434 30.300 0.012 0.000 0.862 543 R HN 0.389 nan 8.270 nan 0.000 0.436 544 E N -0.468 119.713 120.200 -0.033 0.000 2.230 544 E HA -0.000 4.351 4.350 0.001 0.000 0.192 544 E C 0.132 176.641 176.600 -0.151 0.000 0.987 544 E CA 0.407 56.785 56.400 -0.036 0.000 0.841 544 E CB 0.465 30.163 29.700 -0.004 0.000 0.783 544 E HN 0.085 nan 8.360 nan 0.000 0.481 545 R N 0.936 121.242 120.500 -0.323 0.000 2.748 545 R HA 0.159 4.500 4.340 0.001 0.000 0.283 545 R C -2.197 173.587 176.300 -0.861 0.000 1.507 545 R CA -1.500 54.062 56.100 -0.897 0.000 1.666 545 R CB 0.611 30.473 30.300 -0.729 0.000 1.237 545 R HN 0.082 nan 8.270 nan 0.000 0.633 546 P HA -0.105 nan 4.420 nan 0.000 0.234 546 P C 0.667 177.892 177.300 -0.124 0.000 1.167 546 P CA 0.667 63.648 63.100 -0.198 0.000 0.763 546 P CB -0.051 31.651 31.700 0.004 0.000 0.835 547 W N -1.075 120.181 121.300 -0.072 0.000 3.290 547 W HA 0.365 5.025 4.660 0.000 0.000 0.287 547 W C -0.271 176.166 176.519 -0.136 0.000 1.288 547 W CA -0.330 56.960 57.345 -0.091 0.000 1.725 547 W CB -0.883 28.548 29.460 -0.049 0.000 1.103 547 W HN -0.398 nan 8.180 nan 0.000 0.670 548 V N 3.565 123.207 119.914 -0.452 0.000 2.406 548 V HA 0.172 4.293 4.120 0.001 0.000 0.272 548 V C 0.449 176.246 176.094 -0.495 0.000 1.043 548 V CA -0.974 61.113 62.300 -0.355 0.000 0.915 548 V CB 0.644 32.291 31.823 -0.293 0.000 0.988 548 V HN -0.020 nan 8.190 nan 0.000 0.466 549 K N 4.775 124.877 120.400 -0.498 0.000 2.185 549 K HA 0.562 4.883 4.320 0.001 0.000 0.271 549 K C -0.872 175.547 176.600 -0.302 0.000 1.013 549 K CA -0.094 55.776 56.287 -0.695 0.000 0.943 549 K CB 1.084 32.825 32.500 -1.264 0.000 0.998 549 K HN 0.499 nan 8.250 nan 0.000 0.468 550 F N 0.420 120.316 119.950 -0.091 0.000 2.482 550 F HA 0.238 4.766 4.527 0.001 0.000 0.331 550 F C 0.563 176.447 175.800 0.140 0.000 1.115 550 F CA -1.009 57.020 58.000 0.049 0.000 0.955 550 F CB 2.109 41.179 39.000 0.117 0.000 1.136 550 F HN 0.394 nan 8.300 nan 0.000 0.452 551 S N 3.402 119.248 115.700 0.243 0.000 2.532 551 S HA 0.727 5.197 4.470 0.001 0.000 0.301 551 S C -1.252 173.263 174.600 -0.142 0.000 1.083 551 S CA -0.443 57.881 58.200 0.208 0.000 1.025 551 S CB 0.752 64.070 63.200 0.197 0.000 1.056 551 S HN 0.421 nan 8.310 nan 0.000 0.494 552 F N 2.011 122.159 119.950 0.331 0.000 2.460 552 F HA 0.389 4.917 4.527 0.002 0.000 0.341 552 F C 0.439 176.384 175.800 0.243 0.000 1.130 552 F CA -0.540 57.639 58.000 0.299 0.000 0.962 552 F CB 2.274 41.429 39.000 0.258 0.000 1.171 552 F HN 0.372 nan 8.300 nan 0.000 0.436 553 T N 5.581 120.338 114.554 0.338 0.000 2.770 553 T HA 0.760 5.111 4.350 0.001 0.000 0.283 553 T C -0.528 174.299 174.700 0.211 0.000 0.988 553 T CA -0.469 61.790 62.100 0.264 0.000 0.957 553 T CB 0.577 69.608 68.868 0.270 0.000 0.930 553 T HN 0.342 nan 8.240 nan 0.000 0.443 554 L N 4.477 125.812 121.223 0.188 0.000 2.434 554 L HA 0.500 4.840 4.340 0.001 0.000 0.260 554 L C -2.613 174.333 176.870 0.127 0.000 0.983 554 L CA -2.809 52.128 54.840 0.163 0.000 0.820 554 L CB 2.567 44.743 42.059 0.195 0.000 1.361 554 L HN 0.318 nan 8.230 nan 0.000 0.410 555 P HA 0.090 nan 4.420 nan 0.000 0.267 555 P C -0.916 176.470 177.300 0.143 0.000 1.200 555 P CA 0.008 63.173 63.100 0.109 0.000 0.772 555 P CB 0.852 32.613 31.700 0.102 0.000 0.855 556 S N 0.538 116.348 115.700 0.182 0.000 2.671 556 S HA 0.733 5.203 4.470 0.001 0.000 0.277 556 S C -1.730 173.032 174.600 0.270 0.000 1.165 556 S CA -0.706 57.611 58.200 0.195 0.000 0.822 556 S CB 2.128 65.435 63.200 0.178 0.000 1.150 556 S HN 0.470 nan 8.310 nan 0.000 0.479 557 D N -0.026 120.452 120.400 0.130 0.000 2.886 557 D HA 0.338 4.979 4.640 0.001 0.000 0.216 557 D C -2.454 173.754 176.300 -0.155 0.000 1.256 557 D CA -1.663 52.325 54.000 -0.020 0.000 0.844 557 D CB 2.427 43.346 40.800 0.198 0.000 1.669 557 D HN 0.295 nan 8.370 nan 0.000 0.513 558 P HA 0.065 nan 4.420 nan 0.000 0.234 558 P C 1.080 178.373 177.300 -0.012 0.000 1.167 558 P CA 0.461 63.414 63.100 -0.245 0.000 0.763 558 P CB 0.245 31.695 31.700 -0.417 0.000 0.835 559 G N 0.382 109.264 108.800 0.137 0.000 2.683 559 G HA2 0.022 3.983 3.960 0.001 0.000 0.213 559 G HA3 0.022 3.983 3.960 0.001 0.000 0.213 559 G C 1.361 176.291 174.900 0.050 0.000 1.142 559 G CA 0.282 45.466 45.100 0.141 0.000 0.793 559 G HN 0.456 nan 8.290 nan 0.000 0.534 560 I N -4.983 115.608 120.570 0.035 0.000 4.864 560 I HA 0.476 4.647 4.170 0.001 0.000 0.337 560 I C 1.130 177.231 176.117 -0.027 0.000 1.283 560 I CA 0.373 61.674 61.300 0.002 0.000 1.350 560 I CB 0.555 38.563 38.000 0.014 0.000 1.412 560 I HN 0.261 nan 8.210 nan 0.000 0.487 561 G N 3.284 112.080 108.800 -0.007 0.000 2.509 561 G HA2 -0.217 3.744 3.960 0.001 0.000 0.256 561 G HA3 -0.217 3.744 3.960 0.001 0.000 0.256 561 G C -0.319 174.595 174.900 0.022 0.000 1.152 561 G CA 0.027 45.124 45.100 -0.006 0.000 0.951 561 G HN 0.317 nan 8.290 nan 0.000 0.559 562 L N 1.432 122.657 121.223 0.004 0.000 2.439 562 L HA 0.519 4.860 4.340 0.001 0.000 0.269 562 L C 1.612 178.523 176.870 0.069 0.000 1.179 562 L CA 0.110 54.992 54.840 0.069 0.000 0.828 562 L CB 0.744 42.873 42.059 0.117 0.000 1.106 562 L HN 1.060 nan 8.230 nan 0.000 0.467 563 A N 2.373 125.258 122.820 0.108 0.000 3.909 563 A HA 0.361 4.682 4.320 0.001 0.000 0.180 563 A C 1.722 179.382 177.584 0.126 0.000 1.812 563 A CA 0.565 52.665 52.037 0.104 0.000 1.557 563 A CB -1.328 17.733 19.000 0.102 0.000 1.216 563 A HN 0.807 nan 8.150 nan 0.000 0.386 564 G N -0.744 108.117 108.800 0.103 0.000 2.479 564 G HA2 0.056 4.016 3.960 0.001 0.000 0.220 564 G HA3 0.056 4.016 3.960 0.001 0.000 0.220 564 G C 1.330 176.291 174.900 0.101 0.000 1.115 564 G CA 1.359 46.514 45.100 0.091 0.000 0.757 564 G HN 1.011 nan 8.290 nan 0.000 0.560 565 G N -0.253 108.621 108.800 0.124 0.000 2.479 565 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 565 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 565 G C 1.533 176.526 174.900 0.155 0.000 1.115 565 G CA 0.952 46.132 45.100 0.132 0.000 0.757 565 G HN 0.396 nan 8.290 nan 0.000 0.560 566 Y N 2.085 122.398 120.300 0.021 0.000 2.165 566 Y HA -0.075 4.475 4.550 0.001 0.000 0.286 566 Y C 2.699 178.578 175.900 -0.035 0.000 1.155 566 Y CA 1.095 59.193 58.100 -0.002 0.000 1.164 566 Y CB -0.694 37.769 38.460 0.003 0.000 0.978 566 Y HN 0.122 nan 8.280 nan 0.000 0.513 567 G N 0.073 108.843 108.800 -0.050 0.000 2.432 567 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 567 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 567 G C 1.814 176.619 174.900 -0.158 0.000 1.135 567 G CA 1.133 46.140 45.100 -0.154 0.000 0.767 567 G HN 0.484 nan 8.290 nan 0.000 0.550 568 I N 0.817 121.327 120.570 -0.099 0.000 2.179 568 I HA -0.136 4.035 4.170 0.001 0.000 0.242 568 I C 2.518 178.485 176.117 -0.249 0.000 1.088 568 I CA 0.627 61.847 61.300 -0.133 0.000 1.357 568 I CB -0.170 37.794 38.000 -0.061 0.000 1.051 568 I HN 0.070 nan 8.210 nan 0.000 0.409 569 I N 0.778 121.204 120.570 -0.239 0.000 2.252 569 I HA -0.232 3.939 4.170 0.001 0.000 0.245 569 I C 2.430 178.379 176.117 -0.281 0.000 1.102 569 I CA 1.598 62.736 61.300 -0.270 0.000 1.385 569 I CB -1.367 36.581 38.000 -0.086 0.000 1.064 569 I HN 0.333 nan 8.210 nan 0.000 0.414 570 E N 0.606 120.585 120.200 -0.369 0.000 2.070 570 E HA -0.213 4.137 4.350 0.001 0.000 0.197 570 E C 2.133 178.574 176.600 -0.265 0.000 1.004 570 E CA 2.157 58.323 56.400 -0.390 0.000 0.805 570 E CB -0.162 29.253 29.700 -0.475 0.000 0.744 570 E HN 0.457 nan 8.360 nan 0.000 0.451 571 T N 1.023 115.443 114.554 -0.222 0.000 2.708 571 T HA -0.150 4.201 4.350 0.001 0.000 0.266 571 T C 1.830 176.443 174.700 -0.145 0.000 1.037 571 T CA 1.119 63.122 62.100 -0.162 0.000 1.146 571 T CB -0.059 68.727 68.868 -0.135 0.000 0.865 571 T HN 0.075 nan 8.240 nan 0.000 0.435 572 M N 1.396 120.888 119.600 -0.180 0.000 2.065 572 M HA -0.046 4.434 4.480 0.001 0.000 0.259 572 M C 2.832 179.097 176.300 -0.058 0.000 1.069 572 M CA 1.729 56.951 55.300 -0.130 0.000 1.110 572 M CB -1.668 30.785 32.600 -0.244 0.000 1.328 572 M HN 0.320 nan 8.290 nan 0.000 0.405 573 A N 0.050 122.816 122.820 -0.090 0.000 1.902 573 A HA -0.192 4.128 4.320 0.001 0.000 0.217 573 A C 2.373 179.910 177.584 -0.079 0.000 1.181 573 A CA 1.923 53.918 52.037 -0.070 0.000 0.623 573 A CB -0.685 18.124 19.000 -0.318 0.000 0.818 573 A HN 0.443 nan 8.150 nan 0.000 0.443 574 K N -0.061 120.269 120.400 -0.118 0.000 2.057 574 K HA -0.153 4.168 4.320 0.001 0.000 0.207 574 K C 1.598 178.167 176.600 -0.052 0.000 1.049 574 K CA 1.508 57.741 56.287 -0.091 0.000 0.931 574 K CB -0.205 32.232 32.500 -0.105 0.000 0.714 574 K HN 0.321 nan 8.250 nan 0.000 0.440 575 K N -0.700 119.673 120.400 -0.045 0.000 2.365 575 K HA -0.040 4.280 4.320 0.001 0.000 0.199 575 K C 0.942 177.544 176.600 0.003 0.000 1.045 575 K CA 0.928 57.201 56.287 -0.023 0.000 0.962 575 K CB 0.067 32.553 32.500 -0.025 0.000 0.759 575 K HN 0.526 nan 8.250 nan 0.000 0.469 576 G N 1.380 110.191 108.800 0.017 0.000 2.132 576 G HA2 -0.210 3.751 3.960 0.001 0.000 0.228 576 G HA3 -0.210 3.751 3.960 0.001 0.000 0.228 576 G C 0.033 174.976 174.900 0.071 0.000 1.000 576 G CA 0.042 45.167 45.100 0.042 0.000 0.693 576 G HN 0.095 nan 8.290 nan 0.000 0.515 577 V N 2.050 122.020 119.914 0.094 0.000 2.530 577 V HA 0.392 4.512 4.120 0.001 0.000 0.282 577 V C 1.430 177.649 176.094 0.209 0.000 1.048 577 V CA -0.255 62.150 62.300 0.175 0.000 0.997 577 V CB 1.069 33.010 31.823 0.196 0.000 0.987 577 V HN 0.666 nan 8.190 nan 0.000 0.477 578 R N 3.746 124.366 120.500 0.200 0.000 2.570 578 R HA 0.353 4.694 4.340 0.001 0.000 0.277 578 R C -1.141 175.343 176.300 0.307 0.000 1.039 578 R CA -0.362 55.815 56.100 0.127 0.000 1.065 578 R CB 0.299 30.546 30.300 -0.088 0.000 0.964 578 R HN 0.358 nan 8.270 nan 0.000 0.428 579 V N 3.756 123.814 119.914 0.240 0.000 2.305 579 V HA 0.075 4.196 4.120 0.001 0.000 0.275 579 V C 0.068 176.297 176.094 0.224 0.000 1.020 579 V CA -0.515 62.004 62.300 0.365 0.000 0.811 579 V CB 1.172 33.169 31.823 0.291 0.000 1.031 579 V HN 0.903 nan 8.190 nan 0.000 0.439 580 D N 3.039 123.594 120.400 0.258 0.000 2.249 580 D HA 0.045 4.686 4.640 0.001 0.000 0.205 580 D C 0.969 177.431 176.300 0.269 0.000 0.962 580 D CA 0.612 54.712 54.000 0.166 0.000 0.860 580 D CB 0.992 41.815 40.800 0.039 0.000 0.955 580 D HN 0.425 nan 8.370 nan 0.000 0.505 581 R N 0.411 121.138 120.500 0.378 0.000 2.535 581 R HA 0.365 4.705 4.340 0.001 0.000 0.274 581 R C -2.089 174.451 176.300 0.400 0.000 1.090 581 R CA -0.374 55.945 56.100 0.366 0.000 0.930 581 R CB 1.959 32.508 30.300 0.415 0.000 1.223 581 R HN -0.271 nan 8.270 nan 0.000 0.441 582 V N 4.041 124.150 119.914 0.325 0.000 2.378 582 V HA 0.367 4.488 4.120 0.001 0.000 0.288 582 V C -0.707 175.553 176.094 0.276 0.000 1.016 582 V CA -0.805 61.693 62.300 0.329 0.000 0.840 582 V CB 1.462 33.453 31.823 0.281 0.000 0.994 582 V HN 0.730 nan 8.190 nan 0.000 0.431 583 N N 6.671 125.537 118.700 0.278 0.000 2.804 583 N HA 0.391 5.131 4.740 0.001 0.000 0.251 583 N C -2.736 172.904 175.510 0.217 0.000 1.250 583 N CA -1.731 51.461 53.050 0.236 0.000 0.820 583 N CB 1.751 40.383 38.487 0.242 0.000 1.156 583 N HN 0.315 nan 8.380 nan 0.000 0.512 584 P HA 0.019 nan 4.420 nan 0.000 0.266 584 P C -0.345 177.041 177.300 0.144 0.000 1.195 584 P CA 0.209 63.411 63.100 0.170 0.000 0.768 584 P CB 0.657 32.455 31.700 0.163 0.000 0.838 585 M N 2.698 122.366 119.600 0.114 0.000 2.201 585 M HA 0.096 4.577 4.480 0.001 0.000 0.345 585 M C 0.687 177.023 176.300 0.061 0.000 1.352 585 M CA 0.024 55.357 55.300 0.054 0.000 1.218 585 M CB -0.061 32.536 32.600 -0.004 0.000 1.512 585 M HN 0.291 nan 8.290 nan 0.000 0.447 586 T N 2.806 117.389 114.554 0.049 0.000 3.945 586 T HA 0.542 4.893 4.350 0.001 0.000 0.306 586 T C -0.205 174.398 174.700 -0.161 0.000 1.475 586 T CA -0.627 61.535 62.100 0.103 0.000 1.177 586 T CB -0.674 68.267 68.868 0.121 0.000 1.272 586 T HN 0.778 nan 8.240 nan 0.000 0.930 587 M N -0.792 118.552 119.600 -0.428 0.000 2.643 587 M HA 0.550 5.031 4.480 0.001 0.000 0.276 587 M C -1.679 174.157 176.300 -0.773 0.000 1.200 587 M CA -0.685 54.246 55.300 -0.615 0.000 0.863 587 M CB 1.468 33.876 32.600 -0.320 0.000 1.711 587 M HN 0.014 nan 8.290 nan 0.000 0.492 588 D N 1.149 121.126 120.400 -0.705 0.000 2.699 588 D HA -0.179 4.462 4.640 0.001 0.000 0.239 588 D C -0.167 175.950 176.300 -0.306 0.000 1.136 588 D CA 1.328 55.012 54.000 -0.527 0.000 0.668 588 D CB -1.592 39.052 40.800 -0.260 0.000 1.060 588 D HN 0.825 nan 8.370 nan 0.000 0.429 589 Y N -1.606 118.612 120.300 -0.136 0.000 2.457 589 Y HA -0.076 4.475 4.550 0.002 0.000 0.292 589 Y C 1.708 177.706 175.900 0.163 0.000 1.125 589 Y CA 0.462 58.548 58.100 -0.023 0.000 1.254 589 Y CB -0.026 38.252 38.460 -0.303 0.000 1.012 589 Y HN 0.184 nan 8.280 nan 0.000 0.555 590 Y N -3.110 117.231 120.300 0.068 0.000 2.902 590 Y HA -0.421 4.129 4.550 0.001 0.000 0.486 590 Y C 1.730 177.721 175.900 0.152 0.000 1.163 590 Y CA 1.292 59.453 58.100 0.101 0.000 2.765 590 Y CB -1.947 36.596 38.460 0.138 0.000 0.870 590 Y HN 0.533 nan 8.280 nan 0.000 0.536 591 W N 0.419 121.863 121.300 0.241 0.000 3.077 591 W HA 0.551 5.212 4.660 0.002 0.000 0.266 591 W C 0.287 176.875 176.519 0.115 0.000 1.300 591 W CA 1.329 58.764 57.345 0.149 0.000 1.586 591 W CB 0.258 29.786 29.460 0.113 0.000 1.103 591 W HN 0.160 nan 8.180 nan 0.000 0.652 592 T N 2.276 116.549 114.554 -0.468 0.000 2.932 592 T HA 0.389 4.740 4.350 0.001 0.000 0.318 592 T C -2.851 171.722 174.700 -0.212 0.000 1.265 592 T CA -1.324 60.477 62.100 -0.499 0.000 1.036 592 T CB 2.174 70.342 68.868 -1.166 0.000 1.209 592 T HN -0.381 nan 8.240 nan 0.000 0.484 593 P HA 0.318 nan 4.420 nan 0.000 0.274 593 P C -0.715 176.616 177.300 0.051 0.000 1.231 593 P CA -0.376 62.699 63.100 -0.042 0.000 0.790 593 P CB 0.509 32.187 31.700 -0.036 0.000 0.951 594 S N 2.207 117.897 115.700 -0.017 0.000 3.065 594 S HA 0.169 4.639 4.470 0.001 0.000 0.311 594 S C 0.502 175.248 174.600 0.243 0.000 1.204 594 S CA -0.240 57.981 58.200 0.035 0.000 1.040 594 S CB -1.294 61.815 63.200 -0.151 0.000 1.436 594 S HN 0.546 nan 8.310 nan 0.000 0.532 595 N N 1.085 119.929 118.700 0.239 0.000 2.966 595 N HA 0.647 5.387 4.740 0.001 0.000 0.314 595 N C 0.723 176.326 175.510 0.155 0.000 1.397 595 N CA -0.677 52.438 53.050 0.108 0.000 0.776 595 N CB 0.143 38.616 38.487 -0.024 0.000 1.576 595 N HN 0.124 nan 8.380 nan 0.000 0.592 596 A N -0.488 122.306 122.820 -0.044 0.000 1.897 596 A HA -0.126 4.195 4.320 0.001 0.000 0.215 596 A C 1.834 179.383 177.584 -0.059 0.000 1.181 596 A CA 1.592 53.629 52.037 0.000 0.000 0.620 596 A CB -1.063 17.873 19.000 -0.105 0.000 0.821 596 A HN 0.854 nan 8.150 nan 0.000 0.443 597 E N 0.031 120.187 120.200 -0.074 0.000 2.058 597 E HA -0.250 4.101 4.350 0.001 0.000 0.194 597 E C 1.652 178.186 176.600 -0.111 0.000 0.997 597 E CA 1.504 57.844 56.400 -0.100 0.000 0.801 597 E CB -0.150 29.506 29.700 -0.073 0.000 0.746 597 E HN 0.546 nan 8.360 nan 0.000 0.450 598 N N 0.215 118.879 118.700 -0.061 0.000 2.216 598 N HA -0.093 4.648 4.740 0.001 0.000 0.183 598 N C 1.600 177.073 175.510 -0.061 0.000 1.017 598 N CA 1.150 54.144 53.050 -0.093 0.000 0.861 598 N CB -0.364 38.080 38.487 -0.073 0.000 0.986 598 N HN 0.242 nan 8.380 nan 0.000 0.428 599 A N 1.079 123.920 122.820 0.036 0.000 1.933 599 A HA -0.074 4.247 4.320 0.001 0.000 0.218 599 A C 2.289 179.748 177.584 -0.209 0.000 1.175 599 A CA 0.928 52.971 52.037 0.011 0.000 0.628 599 A CB -0.622 18.439 19.000 0.101 0.000 0.814 599 A HN 0.222 nan 8.150 nan 0.000 0.444 600 I N -0.665 119.675 120.570 -0.383 0.000 2.315 600 I HA -0.247 3.924 4.170 0.001 0.000 0.248 600 I C 2.445 178.325 176.117 -0.396 0.000 1.117 600 I CA 1.395 62.253 61.300 -0.737 0.000 1.404 600 I CB -0.215 37.244 38.000 -0.902 0.000 1.071 600 I HN 0.276 nan 8.210 nan 0.000 0.419 601 K N 0.331 120.597 120.400 -0.223 0.000 2.057 601 K HA -0.132 4.188 4.320 0.001 0.000 0.207 601 K C 2.116 178.674 176.600 -0.070 0.000 1.049 601 K CA 1.252 57.470 56.287 -0.115 0.000 0.931 601 K CB -0.258 32.179 32.500 -0.104 0.000 0.714 601 K HN 0.129 nan 8.250 nan 0.000 0.440 602 V N 1.580 121.443 119.914 -0.085 0.000 2.287 602 V HA -0.312 3.809 4.120 0.001 0.000 0.248 602 V C 2.400 178.525 176.094 0.050 0.000 1.053 602 V CA 2.149 64.439 62.300 -0.017 0.000 1.027 602 V CB -0.762 31.073 31.823 0.019 0.000 0.646 602 V HN 0.391 nan 8.190 nan 0.000 0.447 603 A N -0.438 122.398 122.820 0.026 0.000 1.883 603 A HA -0.290 4.031 4.320 0.001 0.000 0.217 603 A C 2.155 179.975 177.584 0.394 0.000 1.186 603 A CA 2.164 54.330 52.037 0.216 0.000 0.624 603 A CB -0.540 18.485 19.000 0.043 0.000 0.822 603 A HN 0.659 nan 8.150 nan 0.000 0.444 604 E N -0.195 120.169 120.200 0.274 0.000 2.077 604 E HA -0.176 4.175 4.350 0.001 0.000 0.193 604 E C 1.817 178.539 176.600 0.203 0.000 0.989 604 E CA 1.160 57.740 56.400 0.300 0.000 0.800 604 E CB -0.206 29.602 29.700 0.179 0.000 0.746 604 E HN 0.571 nan 8.360 nan 0.000 0.452 605 N N 0.416 119.187 118.700 0.119 0.000 2.142 605 N HA -0.117 4.624 4.740 0.001 0.000 0.186 605 N C 1.916 177.452 175.510 0.043 0.000 1.023 605 N CA 0.817 53.903 53.050 0.060 0.000 0.852 605 N CB -0.384 38.111 38.487 0.014 0.000 0.998 605 N HN 0.006 nan 8.380 nan 0.000 0.424 606 V N 1.101 121.066 119.914 0.086 0.000 2.427 606 V HA -0.191 3.930 4.120 0.001 0.000 0.248 606 V C 1.968 178.104 176.094 0.070 0.000 1.051 606 V CA 1.153 63.496 62.300 0.072 0.000 1.048 606 V CB -0.719 31.189 31.823 0.142 0.000 0.666 606 V HN 0.165 nan 8.190 nan 0.000 0.456 607 F N 1.264 121.171 119.950 -0.071 0.000 2.065 607 F HA -0.289 4.239 4.527 0.001 0.000 0.298 607 F C 2.689 178.394 175.800 -0.158 0.000 1.112 607 F CA 2.460 60.301 58.000 -0.264 0.000 1.212 607 F CB -0.211 38.436 39.000 -0.589 0.000 0.975 607 F HN -0.061 nan 8.300 nan 0.000 0.476 608 R N 0.088 120.689 120.500 0.168 0.000 2.081 608 R HA -0.199 4.142 4.340 0.001 0.000 0.235 608 R C 2.322 178.596 176.300 -0.044 0.000 1.131 608 R CA 1.990 58.135 56.100 0.075 0.000 0.960 608 R CB -0.361 29.995 30.300 0.092 0.000 0.856 608 R HN 0.460 nan 8.270 nan 0.000 0.436 609 Q N 0.076 119.815 119.800 -0.102 0.000 2.061 609 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 609 Q C 2.211 178.250 176.000 0.064 0.000 0.984 609 Q CA 1.667 57.355 55.803 -0.191 0.000 0.846 609 Q CB -0.065 28.354 28.738 -0.532 0.000 0.902 609 Q HN 0.403 nan 8.270 nan 0.000 0.421 610 L N 0.330 121.561 121.223 0.013 0.000 2.156 610 L HA -0.133 4.208 4.340 0.001 0.000 0.208 610 L C 2.329 179.202 176.870 0.005 0.000 1.095 610 L CA 0.649 55.537 54.840 0.079 0.000 0.770 610 L CB -0.330 41.755 42.059 0.042 0.000 0.914 610 L HN 0.092 nan 8.230 nan 0.000 0.439 611 K N 0.027 120.323 120.400 -0.173 0.000 2.147 611 K HA -0.167 4.154 4.320 0.001 0.000 0.205 611 K C 2.136 178.707 176.600 -0.047 0.000 1.049 611 K CA 1.084 57.274 56.287 -0.161 0.000 0.936 611 K CB -0.125 32.240 32.500 -0.225 0.000 0.722 611 K HN 0.321 nan 8.250 nan 0.000 0.446 612 Q N 0.366 120.160 119.800 -0.010 0.000 2.079 612 Q HA -0.031 4.310 4.340 0.001 0.000 0.200 612 Q C 2.240 178.210 176.000 -0.051 0.000 0.974 612 Q CA 1.047 56.856 55.803 0.010 0.000 0.840 612 Q CB -0.102 28.689 28.738 0.088 0.000 0.898 612 Q HN 0.389 nan 8.270 nan 0.000 0.430 613 I N -1.178 119.329 120.570 -0.105 0.000 2.286 613 I HA -0.204 3.967 4.170 0.001 0.000 0.245 613 I C 0.304 176.128 176.117 -0.489 0.000 1.104 613 I CA 0.928 61.998 61.300 -0.383 0.000 1.397 613 I CB 0.069 37.709 38.000 -0.600 0.000 1.072 613 I HN 0.060 nan 8.210 nan 0.000 0.417 614 Y N 1.118 121.389 120.300 -0.048 0.000 2.638 614 Y HA 0.282 4.833 4.550 0.001 0.000 0.367 614 Y C -1.698 174.160 175.900 -0.069 0.000 1.001 614 Y CA -2.008 56.059 58.100 -0.057 0.000 1.133 614 Y CB -0.052 38.371 38.460 -0.062 0.000 1.199 614 Y HN 0.017 nan 8.280 nan 0.000 0.642 615 P HA -0.191 nan 4.420 nan 0.000 0.226 615 P C 1.095 178.409 177.300 0.022 0.000 1.153 615 P CA 1.330 64.439 63.100 0.014 0.000 0.777 615 P CB 0.472 32.172 31.700 0.001 0.000 0.794 616 E N 0.878 121.104 120.200 0.042 0.000 2.427 616 E HA -0.058 4.292 4.350 0.001 0.000 0.196 616 E C 0.298 176.912 176.600 0.023 0.000 1.028 616 E CA 0.483 56.903 56.400 0.033 0.000 0.864 616 E CB -0.377 29.347 29.700 0.039 0.000 0.813 616 E HN 0.233 nan 8.360 nan 0.000 0.514 617 K N 1.940 122.351 120.400 0.018 0.000 2.270 617 K HA 0.148 4.469 4.320 0.001 0.000 0.276 617 K C 0.424 177.009 176.600 -0.025 0.000 1.023 617 K CA -0.013 56.262 56.287 -0.020 0.000 0.955 617 K CB 1.047 33.509 32.500 -0.063 0.000 0.975 617 K HN 0.156 nan 8.250 nan 0.000 0.471 618 S N 1.312 117.009 115.700 -0.003 0.000 2.600 618 S HA 0.012 4.483 4.470 0.001 0.000 0.265 618 S C 0.533 175.154 174.600 0.035 0.000 1.325 618 S CA -0.504 57.714 58.200 0.031 0.000 1.002 618 S CB 0.721 63.953 63.200 0.052 0.000 0.921 618 S HN 0.497 nan 8.310 nan 0.000 0.554 619 D N 1.195 121.671 120.400 0.127 0.000 2.133 619 D HA -0.095 4.546 4.640 0.001 0.000 0.195 619 D C 1.795 178.259 176.300 0.272 0.000 0.997 619 D CA 1.746 55.907 54.000 0.268 0.000 0.840 619 D CB -0.378 40.640 40.800 0.364 0.000 0.947 619 D HN 0.732 nan 8.370 nan 0.000 0.452 620 E N 0.644 120.992 120.200 0.246 0.000 2.106 620 E HA -0.092 4.259 4.350 0.001 0.000 0.192 620 E C 1.995 178.714 176.600 0.197 0.000 0.984 620 E CA 0.642 57.208 56.400 0.275 0.000 0.806 620 E CB -0.141 29.671 29.700 0.187 0.000 0.750 620 E HN 0.407 nan 8.360 nan 0.000 0.458 621 E N 0.155 120.411 120.200 0.094 0.000 2.085 621 E HA -0.173 4.178 4.350 0.001 0.000 0.194 621 E C 1.867 178.467 176.600 0.001 0.000 0.994 621 E CA 0.821 57.239 56.400 0.028 0.000 0.801 621 E CB -0.055 29.632 29.700 -0.021 0.000 0.743 621 E HN 0.199 nan 8.360 nan 0.000 0.453 622 I N -0.255 120.271 120.570 -0.073 0.000 2.202 622 I HA -0.230 3.941 4.170 0.001 0.000 0.242 622 I C 2.021 178.153 176.117 0.025 0.000 1.091 622 I CA 1.316 62.495 61.300 -0.203 0.000 1.368 622 I CB -1.165 36.414 38.000 -0.701 0.000 1.058 622 I HN 0.316 nan 8.210 nan 0.000 0.410 623 W N 1.253 122.698 121.300 0.241 0.000 2.363 623 W HA -0.254 4.407 4.660 0.001 0.000 0.296 623 W C 2.630 179.255 176.519 0.177 0.000 1.212 623 W CA 0.495 58.008 57.345 0.279 0.000 1.260 623 W CB -0.255 29.372 29.460 0.279 0.000 1.131 623 W HN -0.003 nan 8.180 nan 0.000 0.530 624 K N 0.502 121.103 120.400 0.336 0.000 2.147 624 K HA -0.142 4.179 4.320 0.001 0.000 0.205 624 K C 1.751 178.444 176.600 0.156 0.000 1.049 624 K CA 1.504 57.902 56.287 0.185 0.000 0.936 624 K CB -0.471 32.081 32.500 0.087 0.000 0.722 624 K HN 0.121 nan 8.250 nan 0.000 0.446 625 M N -0.235 119.452 119.600 0.145 0.000 2.476 625 M HA 0.045 4.526 4.480 0.001 0.000 0.262 625 M C 0.051 176.471 176.300 0.199 0.000 1.079 625 M CA 0.559 55.940 55.300 0.134 0.000 1.104 625 M CB 0.122 32.757 32.600 0.059 0.000 1.409 625 M HN -0.054 nan 8.290 nan 0.000 0.467 626 I N 0.356 121.082 120.570 0.261 0.000 2.396 626 I HA 0.335 4.505 4.170 0.001 0.000 0.292 626 I C 0.550 176.814 176.117 0.245 0.000 0.999 626 I CA -0.590 60.892 61.300 0.304 0.000 1.310 626 I CB 1.301 39.584 38.000 0.471 0.000 1.404 626 I HN 0.007 nan 8.210 nan 0.000 0.496 627 G N 6.320 115.238 108.800 0.196 0.000 2.533 627 G HA2 0.801 4.761 3.960 0.001 0.000 0.304 627 G HA3 0.801 4.761 3.960 0.001 0.000 0.304 627 G C -1.261 173.731 174.900 0.153 0.000 1.263 627 G CA -0.603 44.563 45.100 0.109 0.000 0.964 627 G HN 0.424 nan 8.290 nan 0.000 0.479 628 L N 0.315 121.610 121.223 0.120 0.000 2.386 628 L HA 0.581 4.921 4.340 0.001 0.000 0.271 628 L C -0.492 176.484 176.870 0.177 0.000 0.993 628 L CA -0.745 54.181 54.840 0.144 0.000 0.819 628 L CB 2.789 44.920 42.059 0.119 0.000 1.294 628 L HN 0.409 nan 8.230 nan 0.000 0.414 629 T N 2.578 117.232 114.554 0.166 0.000 2.991 629 T HA 0.376 4.727 4.350 0.001 0.000 0.347 629 T C -2.604 172.131 174.700 0.059 0.000 1.122 629 T CA -1.205 61.005 62.100 0.184 0.000 1.062 629 T CB 1.412 70.422 68.868 0.236 0.000 1.043 629 T HN 0.218 nan 8.240 nan 0.000 0.491 630 P HA 0.364 nan 4.420 nan 0.000 0.276 630 P C -0.521 176.651 177.300 -0.212 0.000 1.261 630 P CA -0.909 61.985 63.100 -0.343 0.000 0.800 630 P CB 0.686 31.733 31.700 -1.088 0.000 1.066 631 M N 2.126 121.563 119.600 -0.273 0.000 2.149 631 M HA 0.364 4.844 4.480 0.001 0.000 0.342 631 M C -0.158 175.995 176.300 -0.246 0.000 1.068 631 M CA -1.044 54.179 55.300 -0.129 0.000 0.991 631 M CB 0.112 32.661 32.600 -0.084 0.000 1.596 631 M HN 0.217 nan 8.290 nan 0.000 0.439 632 I N 3.125 123.471 120.570 -0.373 0.000 2.696 632 I HA 0.689 4.860 4.170 0.001 0.000 0.284 632 I C 0.835 176.666 176.117 -0.477 0.000 1.129 632 I CA 0.227 61.158 61.300 -0.615 0.000 1.410 632 I CB 0.132 37.307 38.000 -1.375 0.000 1.399 632 I HN 0.945 nan 8.210 nan 0.000 0.579 633 G N 4.381 112.953 108.800 -0.380 0.000 2.574 633 G HA2 -0.229 3.732 3.960 0.001 0.000 0.286 633 G HA3 -0.229 3.732 3.960 0.001 0.000 0.286 633 G C -0.038 174.829 174.900 -0.055 0.000 1.212 633 G CA -0.041 44.961 45.100 -0.165 0.000 0.979 633 G HN 0.912 nan 8.290 nan 0.000 0.557 634 V N 2.129 122.012 119.914 -0.052 0.000 2.585 634 V HA 0.317 4.438 4.120 0.001 0.000 0.296 634 V C 0.780 176.837 176.094 -0.062 0.000 1.035 634 V CA 0.404 62.683 62.300 -0.036 0.000 1.084 634 V CB 0.881 32.696 31.823 -0.014 0.000 0.953 634 V HN 0.670 nan 8.190 nan 0.000 0.483 635 N N 2.618 121.268 118.700 -0.082 0.000 2.478 635 N HA 0.288 5.028 4.740 0.001 0.000 0.275 635 N C 0.857 176.285 175.510 -0.138 0.000 1.221 635 N CA -0.688 52.284 53.050 -0.130 0.000 0.979 635 N CB 0.525 38.893 38.487 -0.199 0.000 1.202 635 N HN 0.570 nan 8.380 nan 0.000 0.564 636 D N -0.340 119.960 120.400 -0.167 0.000 2.263 636 D HA -0.138 4.503 4.640 0.001 0.000 0.208 636 D C 0.205 176.405 176.300 -0.166 0.000 0.971 636 D CA 1.076 55.006 54.000 -0.117 0.000 0.867 636 D CB -0.070 40.696 40.800 -0.056 0.000 0.929 636 D HN 0.612 nan 8.370 nan 0.000 0.492 637 D N -0.030 120.132 120.400 -0.396 0.000 2.325 637 D HA -0.009 4.632 4.640 0.001 0.000 0.225 637 D C 0.594 176.784 176.300 -0.183 0.000 1.096 637 D CA -0.039 53.689 54.000 -0.453 0.000 0.844 637 D CB 0.084 40.262 40.800 -1.036 0.000 0.925 637 D HN 0.034 nan 8.370 nan 0.000 0.513 638 K N -1.040 119.287 120.400 -0.121 0.000 3.610 638 K HA -0.183 4.138 4.320 0.001 0.000 0.283 638 K C 0.344 176.907 176.600 -0.061 0.000 1.210 638 K CA 1.092 57.343 56.287 -0.060 0.000 1.026 638 K CB -2.146 30.341 32.500 -0.021 0.000 1.295 638 K HN 0.455 nan 8.250 nan 0.000 0.468 639 S N 0.555 116.196 115.700 -0.098 0.000 2.600 639 S HA 0.467 4.938 4.470 0.001 0.000 0.265 639 S C 0.347 174.921 174.600 -0.044 0.000 1.325 639 S CA -0.608 57.549 58.200 -0.070 0.000 1.002 639 S CB 1.860 65.005 63.200 -0.091 0.000 0.921 639 S HN 0.108 nan 8.310 nan 0.000 0.554 640 V N 1.962 121.871 119.914 -0.008 0.000 2.525 640 V HA 0.387 4.507 4.120 0.001 0.000 0.299 640 V C -0.940 175.202 176.094 0.080 0.000 1.034 640 V CA -0.675 61.642 62.300 0.029 0.000 0.863 640 V CB 1.153 32.989 31.823 0.021 0.000 0.999 640 V HN 0.880 nan 8.190 nan 0.000 0.423 641 F N 5.561 125.501 119.950 -0.017 0.000 2.405 641 F HA 0.476 5.004 4.527 0.001 0.000 0.358 641 F C 1.116 177.024 175.800 0.180 0.000 1.151 641 F CA -0.170 57.860 58.000 0.051 0.000 1.161 641 F CB 0.673 39.692 39.000 0.031 0.000 1.245 641 F HN 0.687 nan 8.300 nan 0.000 0.545 642 T N 2.616 117.099 114.554 -0.118 0.000 2.788 642 T HA 0.152 4.502 4.350 0.001 0.000 0.280 642 T C 1.098 175.777 174.700 -0.036 0.000 0.984 642 T CA -0.768 61.356 62.100 0.041 0.000 0.972 642 T CB 1.250 70.075 68.868 -0.072 0.000 1.039 642 T HN 0.634 nan 8.240 nan 0.000 0.530 643 L N 0.386 121.503 121.223 -0.177 0.000 2.131 643 L HA 0.040 4.381 4.340 0.001 0.000 0.210 643 L C 2.719 179.381 176.870 -0.346 0.000 1.092 643 L CA 1.969 56.452 54.840 -0.595 0.000 0.759 643 L CB -1.000 40.730 42.059 -0.548 0.000 0.903 643 L HN 0.978 nan 8.230 nan 0.000 0.435 644 E N -0.900 119.157 120.200 -0.238 0.000 2.077 644 E HA -0.240 4.110 4.350 0.001 0.000 0.193 644 E C 1.671 178.122 176.600 -0.247 0.000 0.989 644 E CA 1.402 57.684 56.400 -0.198 0.000 0.800 644 E CB -0.032 29.581 29.700 -0.146 0.000 0.746 644 E HN 0.522 nan 8.360 nan 0.000 0.452 645 D N 0.351 120.527 120.400 -0.374 0.000 2.123 645 D HA -0.191 4.450 4.640 0.001 0.000 0.196 645 D C 1.874 177.884 176.300 -0.483 0.000 0.992 645 D CA 1.390 55.038 54.000 -0.586 0.000 0.833 645 D CB -0.308 39.776 40.800 -1.192 0.000 0.954 645 D HN 0.320 nan 8.370 nan 0.000 0.455 646 A N 0.844 123.461 122.820 -0.339 0.000 1.883 646 A HA -0.269 4.051 4.320 0.001 0.000 0.217 646 A C 2.196 179.683 177.584 -0.161 0.000 1.186 646 A CA 2.102 54.164 52.037 0.043 0.000 0.624 646 A CB -0.692 18.429 19.000 0.202 0.000 0.822 646 A HN 0.153 nan 8.150 nan 0.000 0.444 647 Q N -0.402 119.295 119.800 -0.171 0.000 2.079 647 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 647 Q C 2.213 178.154 176.000 -0.098 0.000 0.974 647 Q CA 2.303 58.024 55.803 -0.136 0.000 0.840 647 Q CB -0.432 28.235 28.738 -0.118 0.000 0.898 647 Q HN 0.771 nan 8.270 nan 0.000 0.430 648 Q N -0.807 118.936 119.800 -0.095 0.000 2.084 648 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 648 Q C 1.914 177.921 176.000 0.011 0.000 0.978 648 Q CA 1.529 57.306 55.803 -0.043 0.000 0.844 648 Q CB -0.211 28.487 28.738 -0.067 0.000 0.898 648 Q HN 0.447 nan 8.270 nan 0.000 0.426 649 L N 0.022 121.238 121.223 -0.012 0.000 2.056 649 L HA -0.132 4.209 4.340 0.001 0.000 0.207 649 L C 2.218 179.106 176.870 0.029 0.000 1.078 649 L CA 1.299 56.164 54.840 0.040 0.000 0.749 649 L CB -0.564 41.563 42.059 0.115 0.000 0.901 649 L HN 0.095 nan 8.230 nan 0.000 0.433 650 V N -0.154 119.687 119.914 -0.122 0.000 2.287 650 V HA -0.309 3.811 4.120 0.001 0.000 0.248 650 V C 2.268 178.397 176.094 0.058 0.000 1.053 650 V CA 2.020 64.254 62.300 -0.110 0.000 1.027 650 V CB -0.732 30.965 31.823 -0.210 0.000 0.646 650 V HN 0.458 nan 8.190 nan 0.000 0.447 651 D N -1.439 118.986 120.400 0.041 0.000 2.117 651 D HA -0.220 4.421 4.640 0.001 0.000 0.197 651 D C 1.709 178.077 176.300 0.114 0.000 0.987 651 D CA 1.430 55.461 54.000 0.053 0.000 0.829 651 D CB -0.287 40.529 40.800 0.026 0.000 0.961 651 D HN 0.666 nan 8.370 nan 0.000 0.460 652 W N 1.912 123.206 121.300 -0.010 0.000 2.355 652 W HA -0.173 4.488 4.660 0.001 0.000 0.309 652 W C 2.407 178.963 176.519 0.062 0.000 1.206 652 W CA 2.424 59.781 57.345 0.021 0.000 1.284 652 W CB -0.216 29.202 29.460 -0.069 0.000 1.145 652 W HN -0.039 nan 8.180 nan 0.000 0.502 653 A N 0.313 123.319 122.820 0.310 0.000 1.902 653 A HA -0.190 4.131 4.320 0.001 0.000 0.217 653 A C 1.968 179.713 177.584 0.267 0.000 1.181 653 A CA 1.985 54.146 52.037 0.207 0.000 0.623 653 A CB -1.001 18.054 19.000 0.092 0.000 0.818 653 A HN 0.410 nan 8.150 nan 0.000 0.443 654 I N -0.773 119.974 120.570 0.294 0.000 2.179 654 I HA -0.310 3.861 4.170 0.001 0.000 0.242 654 I C 2.817 178.949 176.117 0.025 0.000 1.088 654 I CA 1.838 63.256 61.300 0.197 0.000 1.357 654 I CB -0.359 37.608 38.000 -0.053 0.000 1.051 654 I HN 0.515 nan 8.210 nan 0.000 0.409 655 Q N 0.387 120.113 119.800 -0.124 0.000 2.135 655 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 655 Q C 1.745 177.433 176.000 -0.520 0.000 0.981 655 Q CA 1.847 57.474 55.803 -0.293 0.000 0.856 655 Q CB -0.010 28.534 28.738 -0.323 0.000 0.902 655 Q HN 0.594 nan 8.270 nan 0.000 0.425 656 H N -0.057 118.606 119.070 -0.679 0.000 2.539 656 H HA 0.198 4.754 4.556 0.001 0.000 0.267 656 H C -0.221 174.795 175.328 -0.521 0.000 0.982 656 H CA 0.383 55.883 56.048 -0.913 0.000 1.146 656 H CB 0.399 29.024 29.762 -1.895 0.000 1.382 656 H HN 0.149 nan 8.280 nan 0.000 0.577 657 K N 0.573 120.883 120.400 -0.150 0.000 3.148 657 K HA -0.184 4.137 4.320 0.001 0.000 0.267 657 K C -0.105 176.577 176.600 0.137 0.000 0.996 657 K CA 0.609 56.851 56.287 -0.075 0.000 0.737 657 K CB -2.101 30.379 32.500 -0.034 0.000 1.308 657 K HN 0.555 nan 8.250 nan 0.000 0.470 658 I N -3.461 117.220 120.570 0.185 0.000 3.004 658 I HA 0.191 4.361 4.170 0.001 0.000 0.287 658 I C 1.703 178.068 176.117 0.414 0.000 1.144 658 I CA 0.205 61.695 61.300 0.315 0.000 1.353 658 I CB 0.814 38.979 38.000 0.274 0.000 1.417 658 I HN 0.050 nan 8.210 nan 0.000 0.602 659 G N 2.482 111.437 108.800 0.258 0.000 2.408 659 G HA2 0.075 4.036 3.960 0.001 0.000 0.217 659 G HA3 0.075 4.036 3.960 0.001 0.000 0.217 659 G C 0.463 175.343 174.900 -0.034 0.000 1.150 659 G CA 0.809 45.964 45.100 0.092 0.000 0.776 659 G HN 1.008 nan 8.290 nan 0.000 0.542 660 S N -1.854 113.786 115.700 -0.101 0.000 2.587 660 S HA 0.686 5.156 4.470 0.001 0.000 0.269 660 S C -1.385 172.998 174.600 -0.362 0.000 1.154 660 S CA -0.993 56.941 58.200 -0.443 0.000 0.824 660 S CB 1.620 64.058 63.200 -1.270 0.000 1.118 660 S HN 0.121 nan 8.310 nan 0.000 0.462 661 L N 0.720 121.775 121.223 -0.281 0.000 2.354 661 L HA 0.988 5.328 4.340 0.001 0.000 0.264 661 L C -0.041 177.006 176.870 0.295 0.000 1.008 661 L CA -0.802 54.046 54.840 0.013 0.000 0.819 661 L CB 2.067 44.119 42.059 -0.011 0.000 1.339 661 L HN 1.160 nan 8.230 nan 0.000 0.420 662 A N 1.266 124.285 122.820 0.332 0.000 2.567 662 A HA 0.955 5.276 4.320 0.001 0.000 0.289 662 A C -1.729 176.003 177.584 0.247 0.000 1.177 662 A CA -0.395 51.770 52.037 0.212 0.000 0.694 662 A CB 2.016 21.100 19.000 0.139 0.000 1.292 662 A HN 0.593 nan 8.150 nan 0.000 0.425 663 F N -2.938 117.102 119.950 0.150 0.000 2.686 663 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 663 F C -1.351 174.534 175.800 0.142 0.000 1.128 663 F CA -1.862 56.152 58.000 0.024 0.000 0.946 663 F CB 1.129 39.927 39.000 -0.335 0.000 1.336 663 F HN 0.743 nan 8.300 nan 0.000 0.457 664 W N 4.038 125.485 121.300 0.245 0.000 2.283 664 W HA 0.623 5.284 4.660 0.003 0.000 0.317 664 W C -1.152 175.398 176.519 0.053 0.000 1.042 664 W CA -0.199 57.205 57.345 0.099 0.000 1.348 664 W CB 1.338 30.747 29.460 -0.085 0.000 1.216 664 W HN 0.948 nan 8.180 nan 0.000 0.404 665 S N 2.207 117.732 115.700 -0.292 0.000 2.643 665 S HA 0.347 4.818 4.470 0.001 0.000 0.270 665 S C 0.094 174.642 174.600 -0.087 0.000 1.166 665 S CA -0.804 57.134 58.200 -0.435 0.000 0.815 665 S CB 2.005 64.382 63.200 -1.372 0.000 1.139 665 S HN 0.103 nan 8.310 nan 0.000 0.472 666 V N 1.322 121.135 119.914 -0.168 0.000 2.287 666 V HA -0.158 3.962 4.120 0.001 0.000 0.248 666 V C 1.916 178.004 176.094 -0.010 0.000 1.053 666 V CA 2.341 64.618 62.300 -0.039 0.000 1.027 666 V CB -0.785 30.802 31.823 -0.393 0.000 0.646 666 V HN 0.913 nan 8.190 nan 0.000 0.447 667 D N -0.413 119.898 120.400 -0.148 0.000 2.348 667 D HA -0.085 4.556 4.640 0.001 0.000 0.216 667 D C 2.135 178.426 176.300 -0.016 0.000 0.970 667 D CA 0.621 54.632 54.000 0.018 0.000 0.889 667 D CB -0.120 40.681 40.800 0.002 0.000 0.912 667 D HN 0.443 nan 8.370 nan 0.000 0.524 668 R N 0.544 120.940 120.500 -0.174 0.000 2.313 668 R HA -0.019 4.322 4.340 0.001 0.000 0.199 668 R C 0.463 176.593 176.300 -0.283 0.000 0.958 668 R CA 0.046 56.031 56.100 -0.193 0.000 1.047 668 R CB 0.214 30.358 30.300 -0.260 0.000 0.955 668 R HN -0.088 nan 8.270 nan 0.000 0.481 669 D N 1.228 121.369 120.400 -0.432 0.000 2.934 669 D HA 0.019 4.660 4.640 0.001 0.000 0.237 669 D C -0.711 175.003 176.300 -0.977 0.000 1.158 669 D CA 0.318 53.985 54.000 -0.554 0.000 0.971 669 D CB -0.271 40.399 40.800 -0.218 0.000 1.123 669 D HN 0.185 nan 8.370 nan 0.000 0.467 670 H N 0.119 119.008 119.070 -0.303 0.000 3.012 670 H HA 0.331 4.890 4.556 0.005 0.000 0.367 670 H C -2.487 172.765 175.328 -0.128 0.000 1.211 670 H CA -1.566 54.314 56.048 -0.280 0.000 1.139 670 H CB 1.962 31.571 29.762 -0.254 0.000 1.838 670 H HN 0.074 nan 8.280 nan 0.000 0.550 671 P HA 0.296 nan 4.420 nan 0.000 0.272 671 P C 0.035 177.263 177.300 -0.122 0.000 1.223 671 P CA -0.051 63.032 63.100 -0.029 0.000 0.784 671 P CB 1.253 32.932 31.700 -0.035 0.000 0.923 672 G N 0.646 109.302 108.800 -0.239 0.000 2.649 672 G HA2 0.531 4.492 3.960 0.001 0.000 0.290 672 G HA3 0.531 4.492 3.960 0.001 0.000 0.290 672 G C -3.270 171.400 174.900 -0.382 0.000 1.426 672 G CA -1.489 43.204 45.100 -0.678 0.000 0.794 672 G HN 0.189 nan 8.290 nan 0.000 0.483 673 P HA 0.158 nan 4.420 nan 0.000 0.264 673 P C 0.367 177.630 177.300 -0.061 0.000 1.183 673 P CA 0.284 63.297 63.100 -0.143 0.000 0.763 673 P CB 0.273 31.915 31.700 -0.096 0.000 0.807 674 T N 3.140 117.675 114.554 -0.032 0.000 2.822 674 T HA 0.236 4.587 4.350 0.001 0.000 0.288 674 T C 1.517 176.228 174.700 0.019 0.000 0.991 674 T CA 1.368 63.466 62.100 -0.003 0.000 1.176 674 T CB -0.550 68.316 68.868 -0.004 0.000 0.951 674 T HN 0.842 nan 8.240 nan 0.000 0.526 675 G N 2.967 111.787 108.800 0.033 0.000 2.179 675 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 675 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 675 G C -0.017 174.915 174.900 0.054 0.000 0.977 675 G CA 0.325 45.445 45.100 0.034 0.000 0.641 675 G HN 0.868 nan 8.290 nan 0.000 0.533 676 E N 0.512 120.774 120.200 0.104 0.000 2.290 676 E HA 0.452 4.802 4.350 0.001 0.000 0.277 676 E C 0.176 176.843 176.600 0.112 0.000 1.035 676 E CA -0.605 55.878 56.400 0.138 0.000 0.873 676 E CB 0.872 30.702 29.700 0.216 0.000 1.029 676 E HN 0.125 nan 8.360 nan 0.000 0.419 677 V N 4.271 124.199 119.914 0.024 0.000 2.406 677 V HA 0.331 4.452 4.120 0.001 0.000 0.272 677 V C 0.040 176.069 176.094 -0.107 0.000 1.043 677 V CA -0.117 62.158 62.300 -0.043 0.000 0.915 677 V CB 0.999 32.813 31.823 -0.015 0.000 0.988 677 V HN 0.644 nan 8.190 nan 0.000 0.466 678 S N 5.741 121.298 115.700 -0.238 0.000 2.550 678 S HA 0.595 5.066 4.470 0.001 0.000 0.270 678 S C -2.347 172.132 174.600 -0.201 0.000 1.145 678 S CA -1.032 56.993 58.200 -0.292 0.000 0.852 678 S CB 2.527 65.295 63.200 -0.719 0.000 1.119 678 S HN 0.493 nan 8.310 nan 0.000 0.465 679 P HA 0.184 nan 4.420 nan 0.000 0.241 679 P C 0.682 177.928 177.300 -0.090 0.000 1.191 679 P CA 0.442 63.516 63.100 -0.044 0.000 0.771 679 P CB 0.022 31.739 31.700 0.028 0.000 0.929 680 L N -1.400 119.750 121.223 -0.122 0.000 2.766 680 L HA 0.246 4.587 4.340 0.001 0.000 0.242 680 L C 0.641 177.548 176.870 0.060 0.000 1.136 680 L CA -0.198 54.627 54.840 -0.026 0.000 0.933 680 L CB -0.241 41.818 42.059 0.001 0.000 1.241 680 L HN 0.199 nan 8.230 nan 0.000 0.522 681 H N -2.549 116.519 119.070 -0.004 0.000 2.932 681 H HA 0.356 4.912 4.556 -0.001 0.000 0.307 681 H C -0.106 175.174 175.328 -0.079 0.000 1.391 681 H CA -1.274 54.761 56.048 -0.020 0.000 1.130 681 H CB 0.712 30.463 29.762 -0.018 0.000 1.836 681 H HN -0.034 nan 8.280 nan 0.000 0.522 682 R N 0.258 120.830 120.500 0.120 0.000 2.543 682 R HA 0.426 4.767 4.340 0.001 0.000 0.323 682 R C 0.489 176.837 176.300 0.080 0.000 1.002 682 R CA -0.072 56.005 56.100 -0.038 0.000 1.106 682 R CB 0.181 30.324 30.300 -0.263 0.000 1.280 682 R HN 1.119 nan 8.270 nan 0.000 0.549 683 G N 1.247 110.252 108.800 0.343 0.000 2.179 683 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 683 G HA3 -0.360 3.600 3.960 0.001 0.000 0.257 683 G C 0.121 175.054 174.900 0.055 0.000 1.010 683 G CA 0.965 46.170 45.100 0.176 0.000 0.736 683 G HN 0.710 nan 8.290 nan 0.000 0.513 684 T N -3.440 111.137 114.554 0.039 0.000 2.858 684 T HA 0.620 4.971 4.350 0.001 0.000 0.285 684 T C 0.861 175.574 174.700 0.023 0.000 1.052 684 T CA 0.136 62.258 62.100 0.037 0.000 1.009 684 T CB 1.592 70.512 68.868 0.086 0.000 1.241 684 T HN 0.446 nan 8.240 nan 0.000 0.542 685 N N -0.512 118.206 118.700 0.030 0.000 2.230 685 N HA 0.054 4.794 4.740 0.001 0.000 0.202 685 N C -0.729 174.799 175.510 0.029 0.000 1.119 685 N CA -0.306 52.752 53.050 0.013 0.000 0.851 685 N CB -0.216 38.273 38.487 0.003 0.000 0.990 685 N HN 0.602 nan 8.380 nan 0.000 0.497 686 D N 2.860 123.301 120.400 0.069 0.000 2.414 686 D HA 0.113 4.753 4.640 0.001 0.000 0.242 686 D C -2.066 174.263 176.300 0.048 0.000 1.129 686 D CA -0.644 53.400 54.000 0.074 0.000 0.885 686 D CB 1.051 41.941 40.800 0.149 0.000 1.198 686 D HN 0.229 nan 8.370 nan 0.000 0.437 687 P HA -0.003 nan 4.420 nan 0.000 0.271 687 P C -0.226 177.056 177.300 -0.030 0.000 1.233 687 P CA -0.358 62.754 63.100 0.020 0.000 0.789 687 P CB 0.584 32.317 31.700 0.054 0.000 0.951 688 D N 0.400 120.745 120.400 -0.092 0.000 2.583 688 D HA -0.138 4.502 4.640 0.001 0.000 0.232 688 D C 0.515 176.630 176.300 -0.308 0.000 1.128 688 D CA 0.934 54.702 54.000 -0.387 0.000 0.859 688 D CB -0.205 40.377 40.800 -0.362 0.000 1.169 688 D HN 0.540 nan 8.370 nan 0.000 0.481 689 W N -0.251 120.987 121.300 -0.104 0.000 2.869 689 W HA -0.337 4.320 4.660 -0.004 0.000 0.285 689 W C 1.600 177.925 176.519 -0.324 0.000 1.098 689 W CA 0.179 57.392 57.345 -0.220 0.000 0.571 689 W CB -2.037 27.255 29.460 -0.280 0.000 2.131 689 W HN 0.566 nan 8.180 nan 0.000 1.367 690 A N -0.414 122.431 122.820 0.042 0.000 1.902 690 A HA -0.081 4.240 4.320 0.001 0.000 0.217 690 A C 1.509 179.158 177.584 0.108 0.000 1.181 690 A CA 1.906 53.985 52.037 0.069 0.000 0.623 690 A CB -0.790 18.240 19.000 0.050 0.000 0.818 690 A HN 0.308 nan 8.150 nan 0.000 0.443 691 F N 0.656 120.639 119.950 0.056 0.000 2.146 691 F HA -0.107 4.421 4.527 0.001 0.000 0.298 691 F C 2.844 178.897 175.800 0.421 0.000 1.096 691 F CA 1.449 59.537 58.000 0.146 0.000 1.275 691 F CB -0.705 38.160 39.000 -0.226 0.000 1.008 691 F HN 0.125 nan 8.300 nan 0.000 0.480 692 S N -0.894 115.205 115.700 0.665 0.000 2.372 692 S HA -0.283 4.188 4.470 0.001 0.000 0.227 692 S C 1.770 176.697 174.600 0.546 0.000 1.044 692 S CA 1.887 60.517 58.200 0.717 0.000 1.050 692 S CB -0.835 62.732 63.200 0.611 0.000 0.901 692 S HN 0.543 nan 8.310 nan 0.000 0.447 693 H N -0.356 118.958 119.070 0.407 0.000 2.423 693 H HA 0.013 4.569 4.556 0.001 0.000 0.297 693 H C 2.127 177.576 175.328 0.202 0.000 1.075 693 H CA 1.037 57.253 56.048 0.281 0.000 1.342 693 H CB -0.045 29.858 29.762 0.234 0.000 1.395 693 H HN 0.161 nan 8.280 nan 0.000 0.530 694 V N 0.516 120.610 119.914 0.300 0.000 2.307 694 V HA -0.241 3.880 4.120 0.001 0.000 0.245 694 V C 1.883 178.038 176.094 0.102 0.000 1.045 694 V CA 1.654 64.045 62.300 0.153 0.000 1.024 694 V CB -0.538 31.318 31.823 0.055 0.000 0.651 694 V HN 0.295 nan 8.190 nan 0.000 0.449 695 F N -0.185 119.715 119.950 -0.082 0.000 2.216 695 F HA -0.124 4.405 4.527 0.003 0.000 0.300 695 F C 2.281 177.819 175.800 -0.438 0.000 1.085 695 F CA 1.214 58.947 58.000 -0.445 0.000 1.326 695 F CB -0.710 37.589 39.000 -1.168 0.000 1.027 695 F HN -0.071 nan 8.300 nan 0.000 0.497 696 V N 0.125 120.043 119.914 0.007 0.000 2.594 696 V HA -0.311 3.810 4.120 0.001 0.000 0.253 696 V C 2.147 178.357 176.094 0.193 0.000 1.069 696 V CA 1.683 64.105 62.300 0.204 0.000 1.082 696 V CB -0.622 31.414 31.823 0.355 0.000 0.680 696 V HN 0.314 nan 8.190 nan 0.000 0.469 697 K N -0.572 119.911 120.400 0.139 0.000 2.211 697 K HA -0.225 4.096 4.320 0.001 0.000 0.204 697 K C 2.015 178.662 176.600 0.077 0.000 1.047 697 K CA 1.773 58.114 56.287 0.090 0.000 0.935 697 K CB -0.388 32.137 32.500 0.042 0.000 0.728 697 K HN 0.500 nan 8.250 nan 0.000 0.452 698 F N 1.725 121.659 119.950 -0.027 0.000 2.095 698 F HA -0.211 4.317 4.527 0.001 0.000 0.298 698 F C 2.055 177.949 175.800 0.157 0.000 1.104 698 F CA 1.599 59.616 58.000 0.028 0.000 1.232 698 F CB -0.135 38.884 39.000 0.033 0.000 0.987 698 F HN -0.090 nan 8.300 nan 0.000 0.475 699 M N -0.154 119.518 119.600 0.120 0.000 2.175 699 M HA -0.167 4.313 4.480 0.001 0.000 0.264 699 M C 2.023 178.414 176.300 0.152 0.000 1.063 699 M CA 1.651 57.004 55.300 0.089 0.000 1.119 699 M CB -0.588 32.024 32.600 0.021 0.000 1.377 699 M HN 0.206 nan 8.290 nan 0.000 0.415 700 E N 0.631 120.927 120.200 0.161 0.000 2.153 700 E HA -0.145 4.206 4.350 0.001 0.000 0.194 700 E C 2.035 178.603 176.600 -0.053 0.000 0.988 700 E CA 1.099 57.586 56.400 0.145 0.000 0.811 700 E CB -0.139 29.643 29.700 0.138 0.000 0.746 700 E HN 0.494 nan 8.360 nan 0.000 0.466 701 A N 0.471 123.129 122.820 -0.270 0.000 2.024 701 A HA -0.131 4.190 4.320 0.001 0.000 0.220 701 A C 1.313 178.493 177.584 -0.674 0.000 1.164 701 A CA 1.046 52.728 52.037 -0.592 0.000 0.643 701 A CB -0.363 18.050 19.000 -0.978 0.000 0.806 701 A HN 0.224 nan 8.150 nan 0.000 0.451 702 F N -1.441 118.435 119.950 -0.124 0.000 2.772 702 F HA 0.456 4.983 4.527 0.001 0.000 0.302 702 F C 1.528 177.350 175.800 0.037 0.000 1.136 702 F CA 0.478 58.433 58.000 -0.075 0.000 1.322 702 F CB 0.711 39.634 39.000 -0.128 0.000 0.967 702 F HN 0.312 nan 8.300 nan 0.000 0.513 703 G N -0.422 108.471 108.800 0.154 0.000 2.231 703 G HA2 -0.318 3.643 3.960 0.001 0.000 0.206 703 G HA3 -0.318 3.643 3.960 0.001 0.000 0.206 703 G C -0.001 175.010 174.900 0.185 0.000 0.996 703 G CA -0.582 44.607 45.100 0.148 0.000 0.645 703 G HN 0.310 nan 8.290 nan 0.000 0.498 704 Y N 2.068 122.438 120.300 0.118 0.000 2.511 704 Y HA 0.528 5.078 4.550 0.000 0.000 0.332 704 Y C 0.391 176.370 175.900 0.131 0.000 1.177 704 Y CA 1.174 59.365 58.100 0.150 0.000 1.422 704 Y CB 1.210 39.791 38.460 0.202 0.000 1.271 704 Y HN 0.204 nan 8.280 nan 0.000 0.550 705 T N 7.407 121.631 114.554 -0.549 0.000 2.952 705 T HA 0.563 4.913 4.350 0.001 0.000 0.305 705 T C -1.917 172.469 174.700 -0.522 0.000 1.064 705 T CA -0.447 61.402 62.100 -0.419 0.000 1.008 705 T CB 0.388 69.163 68.868 -0.155 0.000 1.078 705 T HN 0.584 nan 8.240 nan 0.000 0.459 706 F N 0.000 119.663 119.950 -0.478 0.000 2.286 706 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 706 F CA 0.000 57.819 58.000 -0.302 0.000 1.383 706 F CB 0.000 38.847 39.000 -0.256 0.000 1.145 706 F HN 0.000 nan 8.300 nan 0.000 0.574