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 2xxw_1_A DATA FIRST_RESID 431 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDDVNGQWNG MVRELIDHKA DLAVAPLAIT YVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKXXXXXX XXXXGXXXXX XXXXXTXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPIDS ADDLAKQTKI DATA SEQUENCE EYGAVEDGAT MTFFKKSKIS TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT DATA SEQUENCE SDYAFLMEST TIEFVTQRNC NLTQIGGLID SKGYGVGTPM GSPYRKKITI DATA SEQUENCE AILQLQEEGK LHMMKEKWWR 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 431 R HA 0.000 nan 4.340 nan 0.000 0.208 431 R C 0.000 176.337 176.300 0.062 0.000 0.893 431 R CA 0.000 56.130 56.100 0.049 0.000 0.921 431 R CB 0.000 30.321 30.300 0.035 0.000 0.687 432 S N 1.029 116.758 115.700 0.049 0.000 2.584 432 S HA 0.382 4.849 4.470 -0.004 0.000 0.273 432 S C 0.120 174.738 174.600 0.030 0.000 1.311 432 S CA -0.751 57.487 58.200 0.064 0.000 1.034 432 S CB 0.516 63.741 63.200 0.043 0.000 0.939 432 S HN 0.312 nan 8.310 nan 0.000 0.513 433 L N 3.340 124.582 121.223 0.031 0.000 2.331 433 L HA 0.308 4.646 4.340 -0.004 0.000 0.278 433 L C -0.137 176.713 176.870 -0.033 0.000 1.106 433 L CA -0.587 54.194 54.840 -0.099 0.000 0.824 433 L CB 0.302 42.158 42.059 -0.338 0.000 1.142 433 L HN 0.447 nan 8.230 nan 0.000 0.443 434 I N 4.529 125.056 120.570 -0.071 0.000 2.379 434 I HA 0.099 4.267 4.170 -0.004 0.000 0.290 434 I C 0.123 176.185 176.117 -0.092 0.000 1.063 434 I CA -0.003 61.266 61.300 -0.051 0.000 1.351 434 I CB 0.973 38.943 38.000 -0.049 0.000 1.410 434 I HN 0.195 nan 8.210 nan 0.000 0.505 435 V N 6.140 126.016 119.914 -0.063 0.000 2.334 435 V HA 0.203 4.321 4.120 -0.004 0.000 0.281 435 V C 0.588 176.605 176.094 -0.128 0.000 1.016 435 V CA -0.512 61.721 62.300 -0.111 0.000 0.832 435 V CB 1.570 33.335 31.823 -0.097 0.000 0.999 435 V HN 0.808 nan 8.190 nan 0.000 0.439 436 T N 3.960 118.431 114.554 -0.139 0.000 2.897 436 T HA 0.553 4.901 4.350 -0.004 0.000 0.294 436 T C -0.054 174.540 174.700 -0.177 0.000 1.004 436 T CA 0.316 62.329 62.100 -0.145 0.000 1.106 436 T CB 1.217 70.012 68.868 -0.123 0.000 0.949 436 T HN 0.891 nan 8.240 nan 0.000 0.520 437 T N 3.187 117.615 114.554 -0.209 0.000 2.645 437 T HA 0.698 5.046 4.350 -0.004 0.000 0.300 437 T C -1.798 172.750 174.700 -0.254 0.000 1.210 437 T CA -0.641 61.315 62.100 -0.240 0.000 1.034 437 T CB 1.008 69.693 68.868 -0.305 0.000 1.537 437 T HN 0.670 nan 8.240 nan 0.000 0.492 438 I N 1.328 121.736 120.570 -0.271 0.000 2.827 438 I HA 0.486 4.653 4.170 -0.004 0.000 0.298 438 I C -1.467 174.525 176.117 -0.208 0.000 1.235 438 I CA -1.120 60.016 61.300 -0.273 0.000 1.021 438 I CB 1.781 39.510 38.000 -0.452 0.000 1.259 438 I HN 0.473 nan 8.210 nan 0.000 0.427 439 L N 4.999 126.129 121.223 -0.155 0.000 2.477 439 L HA 0.333 4.671 4.340 -0.004 0.000 0.272 439 L C -0.376 176.477 176.870 -0.029 0.000 1.157 439 L CA 0.626 55.405 54.840 -0.102 0.000 0.889 439 L CB -0.182 41.838 42.059 -0.065 0.000 1.158 439 L HN 0.484 nan 8.230 nan 0.000 0.473 440 E N 2.107 122.308 120.200 0.001 0.000 2.651 440 E HA 0.142 4.489 4.350 -0.004 0.000 0.360 440 E C -0.882 175.764 176.600 0.077 0.000 0.932 440 E CA -0.268 56.194 56.400 0.103 0.000 0.761 440 E CB 0.643 30.443 29.700 0.167 0.000 1.462 440 E HN 0.537 nan 8.360 nan 0.000 0.392 441 E N 4.450 124.624 120.200 -0.044 0.000 2.384 441 E HA 0.170 4.518 4.350 -0.004 0.000 0.266 441 E C -1.743 174.428 176.600 -0.714 0.000 1.012 441 E CA -1.510 54.694 56.400 -0.327 0.000 0.901 441 E CB 0.780 30.359 29.700 -0.202 0.000 0.967 441 E HN 0.208 nan 8.360 nan 0.000 0.435 442 P HA 0.126 nan 4.420 nan 0.000 0.274 442 P C -0.608 176.154 177.300 -0.897 0.000 1.673 442 P CA 0.028 62.463 63.100 -1.108 0.000 1.193 442 P CB 0.051 30.904 31.700 -1.411 0.000 1.571 443 Y N -0.623 119.416 120.300 -0.434 0.000 2.231 443 Y HA 0.096 4.644 4.550 -0.005 0.000 0.294 443 Y C 1.206 176.914 175.900 -0.320 0.000 1.120 443 Y CA 0.672 58.619 58.100 -0.254 0.000 1.141 443 Y CB -0.020 38.378 38.460 -0.104 0.000 1.022 443 Y HN -0.268 nan 8.280 nan 0.000 0.523 444 V N 2.144 121.990 119.914 -0.113 0.000 2.668 444 V HA 0.465 4.582 4.120 -0.004 0.000 0.304 444 V C -0.862 175.141 176.094 -0.153 0.000 1.071 444 V CA -0.969 61.235 62.300 -0.160 0.000 0.894 444 V CB 1.917 33.649 31.823 -0.152 0.000 1.008 444 V HN 0.159 nan 8.190 nan 0.000 0.425 445 L N 0.380 121.522 121.223 -0.135 0.000 2.540 445 L HA 0.750 5.088 4.340 -0.004 0.000 0.256 445 L C -1.198 175.639 176.870 -0.056 0.000 1.001 445 L CA -0.877 53.905 54.840 -0.096 0.000 0.843 445 L CB 1.877 43.902 42.059 -0.057 0.000 1.436 445 L HN 0.332 nan 8.230 nan 0.000 0.410 446 F N 1.909 121.873 119.950 0.023 0.000 2.519 446 F HA 0.228 4.752 4.527 -0.005 0.000 0.375 446 F C 1.099 176.868 175.800 -0.052 0.000 1.084 446 F CA 0.144 58.099 58.000 -0.076 0.000 1.147 446 F CB 0.339 39.283 39.000 -0.092 0.000 1.088 446 F HN 0.490 nan 8.300 nan 0.000 0.555 447 K N 4.574 125.047 120.400 0.121 0.000 2.489 447 K HA 0.034 4.352 4.320 -0.004 0.000 0.278 447 K C -0.263 176.374 176.600 0.061 0.000 1.000 447 K CA -0.018 56.325 56.287 0.093 0.000 1.012 447 K CB 0.448 32.990 32.500 0.070 0.000 0.903 447 K HN 0.575 nan 8.250 nan 0.000 0.485 448 K N 1.683 122.118 120.400 0.057 0.000 2.159 448 K HA 0.215 4.533 4.320 -0.004 0.000 0.266 448 K C -0.860 175.742 176.600 0.004 0.000 0.975 448 K CA -0.394 55.905 56.287 0.020 0.000 0.865 448 K CB 1.748 34.267 32.500 0.031 0.000 1.087 448 K HN 0.530 nan 8.250 nan 0.000 0.446 449 S N 1.092 116.777 115.700 -0.025 0.000 2.550 449 S HA 0.144 4.611 4.470 -0.004 0.000 0.270 449 S C -0.102 174.476 174.600 -0.038 0.000 1.145 449 S CA -0.729 57.454 58.200 -0.028 0.000 0.852 449 S CB 1.275 64.452 63.200 -0.038 0.000 1.119 449 S HN 0.659 nan 8.310 nan 0.000 0.465 450 D N 1.443 121.827 120.400 -0.026 0.000 2.144 450 D HA 0.004 4.642 4.640 -0.004 0.000 0.199 450 D C 0.258 176.537 176.300 -0.035 0.000 0.984 450 D CA 1.301 55.285 54.000 -0.025 0.000 0.834 450 D CB 0.245 41.037 40.800 -0.014 0.000 0.955 450 D HN 0.403 nan 8.370 nan 0.000 0.465 451 K N 0.750 121.126 120.400 -0.041 0.000 2.166 451 K HA 0.391 4.709 4.320 -0.004 0.000 0.245 451 K C -2.504 174.030 176.600 -0.111 0.000 0.967 451 K CA -1.811 54.447 56.287 -0.049 0.000 0.863 451 K CB 1.245 33.736 32.500 -0.016 0.000 1.107 451 K HN -0.188 nan 8.250 nan 0.000 0.436 452 P HA 0.053 nan 4.420 nan 0.000 0.267 452 P C -0.721 176.251 177.300 -0.547 0.000 1.200 452 P CA 0.277 63.174 63.100 -0.339 0.000 0.772 452 P CB 0.431 31.947 31.700 -0.307 0.000 0.855 453 L N 2.790 123.628 121.223 -0.641 0.000 2.319 453 L HA 0.565 4.903 4.340 -0.004 0.000 0.267 453 L C -0.520 175.882 176.870 -0.780 0.000 1.011 453 L CA -0.831 53.674 54.840 -0.558 0.000 0.818 453 L CB 1.141 43.047 42.059 -0.256 0.000 1.316 453 L HN 0.361 nan 8.230 nan 0.000 0.432 454 Y N -0.584 119.699 120.300 -0.028 0.000 2.553 454 Y HA 0.664 5.213 4.550 -0.003 0.000 0.347 454 Y C 0.766 176.669 175.900 0.005 0.000 1.019 454 Y CA -0.274 57.816 58.100 -0.016 0.000 1.032 454 Y CB 1.651 40.105 38.460 -0.010 0.000 1.284 454 Y HN 0.784 nan 8.280 nan 0.000 0.466 455 G N 1.724 110.638 108.800 0.191 0.000 2.578 455 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.284 455 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.284 455 G C 0.712 175.728 174.900 0.193 0.000 1.283 455 G CA 0.521 45.717 45.100 0.160 0.000 0.944 455 G HN 0.741 nan 8.290 nan 0.000 0.558 456 N N 0.518 119.339 118.700 0.202 0.000 2.258 456 N HA -0.105 4.633 4.740 -0.004 0.000 0.187 456 N C 1.652 177.333 175.510 0.286 0.000 1.012 456 N CA 1.640 54.880 53.050 0.316 0.000 0.870 456 N CB -0.408 38.165 38.487 0.144 0.000 0.977 456 N HN 0.650 nan 8.380 nan 0.000 0.434 457 D N 0.638 121.123 120.400 0.141 0.000 2.350 457 D HA -0.025 4.613 4.640 -0.004 0.000 0.216 457 D C 1.581 177.888 176.300 0.012 0.000 0.968 457 D CA 0.397 54.451 54.000 0.089 0.000 0.894 457 D CB 0.091 40.931 40.800 0.068 0.000 0.909 457 D HN 0.173 nan 8.370 nan 0.000 0.520 458 R N -1.112 119.327 120.500 -0.103 0.000 2.237 458 R HA 0.013 4.351 4.340 -0.004 0.000 0.219 458 R C -0.055 176.001 176.300 -0.407 0.000 1.080 458 R CA 0.442 56.345 56.100 -0.329 0.000 0.995 458 R CB 0.037 29.999 30.300 -0.564 0.000 0.875 458 R HN 0.164 nan 8.270 nan 0.000 0.462 459 F N 0.445 120.432 119.950 0.062 0.000 2.480 459 F HA 0.289 4.813 4.527 -0.004 0.000 0.329 459 F C 0.252 176.054 175.800 0.004 0.000 1.091 459 F CA -1.106 56.887 58.000 -0.012 0.000 0.972 459 F CB 1.477 40.439 39.000 -0.063 0.000 1.150 459 F HN -0.051 nan 8.300 nan 0.000 0.467 460 E N 0.679 120.963 120.200 0.141 0.000 2.446 460 E HA 0.888 5.236 4.350 -0.004 0.000 0.276 460 E C -0.657 175.785 176.600 -0.263 0.000 0.969 460 E CA -1.410 55.032 56.400 0.070 0.000 0.800 460 E CB 2.561 32.397 29.700 0.228 0.000 1.341 460 E HN 0.929 nan 8.360 nan 0.000 0.460 461 G N -0.343 108.031 108.800 -0.709 0.000 2.339 461 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.381 461 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.381 461 G C -0.541 173.585 174.900 -1.290 0.000 1.400 461 G CA -0.327 43.800 45.100 -1.622 0.000 1.002 461 G HN 0.650 nan 8.290 nan 0.000 0.633 462 Y N 0.034 119.434 120.300 -1.499 0.000 2.069 462 Y HA -0.221 4.326 4.550 -0.004 0.000 0.278 462 Y C 3.062 178.840 175.900 -0.203 0.000 1.175 462 Y CA 3.284 61.084 58.100 -0.499 0.000 1.134 462 Y CB -0.554 37.890 38.460 -0.026 0.000 0.965 462 Y HN 0.610 nan 8.280 nan 0.000 0.498 463 C N 0.055 119.381 119.300 0.043 0.000 2.422 463 C HA -0.154 4.304 4.460 -0.004 0.000 0.279 463 C C 2.703 177.572 174.990 -0.201 0.000 1.305 463 C CA 0.675 59.649 59.018 -0.074 0.000 1.757 463 C CB -1.406 26.333 27.740 -0.001 0.000 1.962 463 C HN 0.610 nan 8.230 nan 0.000 0.499 464 I N 1.214 121.668 120.570 -0.193 0.000 2.252 464 I HA -0.110 4.058 4.170 -0.004 0.000 0.245 464 I C 2.116 178.180 176.117 -0.088 0.000 1.102 464 I CA 1.681 62.907 61.300 -0.124 0.000 1.385 464 I CB -1.554 36.409 38.000 -0.062 0.000 1.064 464 I HN 0.295 nan 8.210 nan 0.000 0.414 465 D N 0.848 121.198 120.400 -0.083 0.000 2.123 465 D HA -0.179 4.459 4.640 -0.004 0.000 0.196 465 D C 2.184 178.396 176.300 -0.147 0.000 0.992 465 D CA 0.930 54.908 54.000 -0.035 0.000 0.833 465 D CB -0.331 40.519 40.800 0.083 0.000 0.954 465 D HN 0.193 nan 8.370 nan 0.000 0.455 466 L N 0.438 121.490 121.223 -0.285 0.000 2.017 466 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 466 L C 2.074 178.800 176.870 -0.241 0.000 1.073 466 L CA 1.375 56.023 54.840 -0.319 0.000 0.745 466 L CB -0.708 41.061 42.059 -0.483 0.000 0.894 466 L HN 0.033 nan 8.230 nan 0.000 0.432 467 L N -0.251 120.820 121.223 -0.254 0.000 2.017 467 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 467 L C 2.677 179.347 176.870 -0.333 0.000 1.073 467 L CA 1.700 56.356 54.840 -0.308 0.000 0.745 467 L CB -0.684 41.144 42.059 -0.385 0.000 0.894 467 L HN 0.261 nan 8.230 nan 0.000 0.432 468 R N -0.447 119.943 120.500 -0.184 0.000 2.097 468 R HA -0.188 4.150 4.340 -0.004 0.000 0.236 468 R C 2.164 178.397 176.300 -0.112 0.000 1.135 468 R CA 1.757 57.819 56.100 -0.063 0.000 0.934 468 R CB -0.609 29.706 30.300 0.025 0.000 0.846 468 R HN 0.437 nan 8.270 nan 0.000 0.431 469 E N 0.905 121.043 120.200 -0.105 0.000 2.070 469 E HA -0.205 4.142 4.350 -0.004 0.000 0.197 469 E C 2.185 178.722 176.600 -0.106 0.000 1.004 469 E CA 1.226 57.573 56.400 -0.088 0.000 0.805 469 E CB -0.309 29.345 29.700 -0.077 0.000 0.744 469 E HN 0.371 nan 8.360 nan 0.000 0.451 470 L N 1.210 122.362 121.223 -0.117 0.000 2.079 470 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 470 L C 2.721 179.466 176.870 -0.209 0.000 1.081 470 L CA 1.531 56.338 54.840 -0.054 0.000 0.752 470 L CB -0.578 41.509 42.059 0.047 0.000 0.896 470 L HN 0.159 nan 8.230 nan 0.000 0.433 471 S N -1.159 114.226 115.700 -0.525 0.000 2.428 471 S HA -0.152 4.316 4.470 -0.004 0.000 0.230 471 S C 2.025 176.314 174.600 -0.519 0.000 1.014 471 S CA 1.249 58.778 58.200 -1.119 0.000 0.957 471 S CB -0.517 62.176 63.200 -0.844 0.000 0.784 471 S HN 0.574 nan 8.310 nan 0.000 0.499 472 T N -0.360 114.045 114.554 -0.250 0.000 3.014 472 T HA 0.248 4.595 4.350 -0.004 0.000 0.263 472 T C 1.778 176.429 174.700 -0.082 0.000 1.078 472 T CA 0.614 62.638 62.100 -0.128 0.000 1.135 472 T CB -0.577 68.249 68.868 -0.071 0.000 0.895 472 T HN 0.436 nan 8.240 nan 0.000 0.480 473 I N 0.055 120.583 120.570 -0.070 0.000 2.406 473 I HA 0.069 4.237 4.170 -0.004 0.000 0.249 473 I C 1.797 177.924 176.117 0.018 0.000 1.122 473 I CA 0.670 61.962 61.300 -0.014 0.000 1.431 473 I CB -0.042 37.963 38.000 0.008 0.000 1.087 473 I HN 0.190 nan 8.210 nan 0.000 0.424 474 L N 0.085 121.325 121.223 0.029 0.000 2.477 474 L HA 0.293 4.631 4.340 -0.004 0.000 0.220 474 L C 1.309 178.265 176.870 0.145 0.000 1.106 474 L CA 0.557 55.489 54.840 0.154 0.000 0.851 474 L CB -0.734 41.569 42.059 0.407 0.000 0.994 474 L HN 0.313 nan 8.230 nan 0.000 0.462 475 G N 0.533 109.334 108.800 0.001 0.000 2.326 475 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.286 475 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.286 475 G C -0.069 174.909 174.900 0.130 0.000 1.096 475 G CA 0.424 45.535 45.100 0.019 0.000 1.003 475 G HN 0.292 nan 8.290 nan 0.000 0.503 476 F N -0.626 119.396 119.950 0.120 0.000 2.593 476 F HA 0.918 5.442 4.527 -0.004 0.000 0.320 476 F C 0.220 176.118 175.800 0.164 0.000 1.060 476 F CA -1.109 56.971 58.000 0.132 0.000 0.940 476 F CB 1.146 40.226 39.000 0.134 0.000 1.268 476 F HN 0.391 nan 8.300 nan 0.000 0.475 477 T N 0.034 114.822 114.554 0.390 0.000 2.929 477 T HA 0.762 5.110 4.350 -0.004 0.000 0.284 477 T C -1.206 173.744 174.700 0.416 0.000 1.014 477 T CA -0.501 61.754 62.100 0.257 0.000 1.051 477 T CB 1.556 70.469 68.868 0.074 0.000 1.028 477 T HN 0.993 nan 8.240 nan 0.000 0.485 478 Y N -1.679 118.720 120.300 0.165 0.000 2.597 478 Y HA 0.766 5.313 4.550 -0.004 0.000 0.340 478 Y C -0.972 174.965 175.900 0.060 0.000 1.097 478 Y CA -1.391 56.784 58.100 0.125 0.000 1.037 478 Y CB 1.552 40.136 38.460 0.207 0.000 1.305 478 Y HN 0.852 nan 8.280 nan 0.000 0.463 479 E N 2.538 122.826 120.200 0.146 0.000 2.218 479 E HA 0.481 4.829 4.350 -0.004 0.000 0.263 479 E C -1.541 175.120 176.600 0.101 0.000 0.879 479 E CA -0.757 55.688 56.400 0.075 0.000 0.762 479 E CB 1.384 31.108 29.700 0.039 0.000 1.166 479 E HN 0.782 nan 8.360 nan 0.000 0.415 480 I N 4.521 125.149 120.570 0.097 0.000 2.471 480 I HA 0.226 4.394 4.170 -0.004 0.000 0.286 480 I C 0.272 176.347 176.117 -0.071 0.000 1.079 480 I CA 0.106 61.368 61.300 -0.064 0.000 1.398 480 I CB 0.583 38.408 38.000 -0.293 0.000 1.403 480 I HN 0.326 nan 8.210 nan 0.000 0.530 481 R N 6.576 127.006 120.500 -0.116 0.000 2.476 481 R HA 0.520 4.858 4.340 -0.004 0.000 0.305 481 R C -1.074 175.159 176.300 -0.112 0.000 0.965 481 R CA -0.918 55.150 56.100 -0.055 0.000 0.867 481 R CB 1.907 32.196 30.300 -0.017 0.000 1.176 481 R HN 0.527 nan 8.270 nan 0.000 0.447 482 L N 2.628 123.815 121.223 -0.061 0.000 2.456 482 L HA 0.108 4.446 4.340 -0.004 0.000 0.272 482 L C 0.726 177.562 176.870 -0.058 0.000 1.189 482 L CA -0.210 54.583 54.840 -0.079 0.000 0.846 482 L CB 0.781 42.846 42.059 0.010 0.000 1.111 482 L HN 0.346 nan 8.230 nan 0.000 0.475 483 V N 4.087 123.946 119.914 -0.093 0.000 2.599 483 V HA -0.082 4.036 4.120 -0.004 0.000 0.300 483 V C 1.322 177.396 176.094 -0.034 0.000 1.034 483 V CA 0.456 62.712 62.300 -0.072 0.000 1.115 483 V CB 1.048 32.807 31.823 -0.105 0.000 0.934 483 V HN 0.938 nan 8.190 nan 0.000 0.485 484 E N 3.327 123.519 120.200 -0.013 0.000 2.058 484 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 484 E C 1.337 177.944 176.600 0.012 0.000 0.997 484 E CA 1.889 58.293 56.400 0.008 0.000 0.801 484 E CB 0.072 29.779 29.700 0.012 0.000 0.746 484 E HN 1.063 nan 8.360 nan 0.000 0.450 485 D N -1.262 119.144 120.400 0.010 0.000 2.349 485 D HA 0.040 4.678 4.640 -0.004 0.000 0.224 485 D C 0.964 177.272 176.300 0.015 0.000 1.029 485 D CA 0.705 54.717 54.000 0.020 0.000 0.879 485 D CB -0.031 40.788 40.800 0.031 0.000 0.906 485 D HN 0.268 nan 8.370 nan 0.000 0.528 486 G N 0.293 109.087 108.800 -0.010 0.000 2.305 486 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.287 486 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.287 486 G C -0.071 174.806 174.900 -0.037 0.000 1.036 486 G CA 0.536 45.617 45.100 -0.032 0.000 0.887 486 G HN 0.507 nan 8.290 nan 0.000 0.505 487 K N -1.828 118.549 120.400 -0.038 0.000 2.328 487 K HA 0.568 4.885 4.320 -0.004 0.000 0.246 487 K C 0.568 177.147 176.600 -0.034 0.000 0.955 487 K CA -1.128 55.172 56.287 0.022 0.000 0.817 487 K CB 1.294 33.850 32.500 0.094 0.000 1.208 487 K HN -0.009 nan 8.250 nan 0.000 0.432 488 Y N 0.643 120.983 120.300 0.066 0.000 2.153 488 Y HA 0.048 4.595 4.550 -0.005 0.000 0.289 488 Y C 1.168 177.134 175.900 0.111 0.000 1.127 488 Y CA 1.253 59.394 58.100 0.068 0.000 1.131 488 Y CB 0.420 38.922 38.460 0.070 0.000 0.995 488 Y HN 0.788 nan 8.280 nan 0.000 0.505 489 G N -0.739 108.255 108.800 0.324 0.000 2.414 489 G HA2 0.466 4.424 3.960 -0.004 0.000 0.213 489 G HA3 0.466 4.424 3.960 -0.004 0.000 0.213 489 G C -1.585 173.558 174.900 0.405 0.000 1.444 489 G CA -0.544 44.765 45.100 0.349 0.000 1.076 489 G HN 0.444 nan 8.290 nan 0.000 0.638 490 A N 1.963 124.939 122.820 0.260 0.000 2.527 490 A HA 0.937 5.255 4.320 -0.004 0.000 0.293 490 A C -0.264 177.062 177.584 -0.430 0.000 1.117 490 A CA -0.615 51.407 52.037 -0.024 0.000 0.723 490 A CB 1.997 20.992 19.000 -0.008 0.000 1.313 490 A HN 1.151 nan 8.150 nan 0.000 0.411 491 Q N 0.770 120.041 119.800 -0.882 0.000 2.278 491 Q HA 0.389 4.727 4.340 -0.004 0.000 0.257 491 Q C -0.932 174.801 176.000 -0.445 0.000 0.928 491 Q CA -0.514 54.675 55.803 -1.022 0.000 0.932 491 Q CB 0.988 28.903 28.738 -1.372 0.000 1.221 491 Q HN 0.721 nan 8.270 nan 0.000 0.434 492 D N 2.732 122.955 120.400 -0.295 0.000 2.414 492 D HA -0.036 4.601 4.640 -0.004 0.000 0.242 492 D C -0.037 176.188 176.300 -0.125 0.000 1.129 492 D CA 0.269 54.182 54.000 -0.145 0.000 0.885 492 D CB 1.089 41.840 40.800 -0.081 0.000 1.198 492 D HN 0.552 nan 8.370 nan 0.000 0.437 493 D N 2.072 122.430 120.400 -0.071 0.000 2.097 493 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 493 D C 1.812 178.092 176.300 -0.033 0.000 0.989 493 D CA 0.989 54.962 54.000 -0.046 0.000 0.827 493 D CB 0.030 40.826 40.800 -0.007 0.000 0.966 493 D HN 0.235 nan 8.370 nan 0.000 0.456 494 V N 1.454 121.354 119.914 -0.023 0.000 2.251 494 V HA -0.176 3.941 4.120 -0.004 0.000 0.237 494 V C 1.825 177.910 176.094 -0.015 0.000 1.040 494 V CA 1.889 64.181 62.300 -0.013 0.000 1.005 494 V CB -0.858 30.963 31.823 -0.004 0.000 0.645 494 V HN 0.244 nan 8.190 nan 0.000 0.458 495 N N 1.283 119.974 118.700 -0.016 0.000 2.512 495 N HA 0.075 4.812 4.740 -0.004 0.000 0.183 495 N C 1.358 176.859 175.510 -0.015 0.000 1.073 495 N CA 1.022 54.067 53.050 -0.008 0.000 0.911 495 N CB -0.437 38.050 38.487 0.000 0.000 0.964 495 N HN 0.614 nan 8.380 nan 0.000 0.447 496 G N -0.787 107.985 108.800 -0.047 0.000 2.203 496 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.263 496 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.263 496 G C -0.514 174.344 174.900 -0.069 0.000 1.012 496 G CA 0.428 45.484 45.100 -0.072 0.000 0.749 496 G HN 0.557 nan 8.290 nan 0.000 0.512 497 Q N -1.498 118.267 119.800 -0.058 0.000 2.222 497 Q HA 0.561 4.898 4.340 -0.004 0.000 0.252 497 Q C 0.016 175.996 176.000 -0.032 0.000 0.926 497 Q CA -0.848 54.968 55.803 0.022 0.000 0.899 497 Q CB 1.157 29.927 28.738 0.054 0.000 1.250 497 Q HN 0.394 nan 8.270 nan 0.000 0.441 498 W N 1.575 122.884 121.300 0.016 0.000 2.166 498 W HA 0.230 4.888 4.660 -0.004 0.000 0.364 498 W C 0.515 177.046 176.519 0.020 0.000 1.344 498 W CA 0.150 57.506 57.345 0.018 0.000 1.471 498 W CB 0.578 30.043 29.460 0.009 0.000 1.220 498 W HN 0.742 nan 8.180 nan 0.000 0.666 499 N N -0.769 118.125 118.700 0.323 0.000 3.418 499 N HA 0.679 5.417 4.740 -0.004 0.000 0.316 499 N C 0.235 175.851 175.510 0.178 0.000 1.601 499 N CA -0.150 53.013 53.050 0.188 0.000 0.805 499 N CB -0.011 38.549 38.487 0.121 0.000 1.873 499 N HN 0.780 nan 8.380 nan 0.000 0.615 500 G N -0.238 108.627 108.800 0.107 0.000 2.591 500 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.278 500 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.278 500 G C 0.766 175.686 174.900 0.033 0.000 1.293 500 G CA 0.763 45.903 45.100 0.066 0.000 0.930 500 G HN 0.729 nan 8.290 nan 0.000 0.562 501 M N -0.589 119.006 119.600 -0.007 0.000 2.202 501 M HA -0.128 4.350 4.480 -0.004 0.000 0.262 501 M C 2.745 179.014 176.300 -0.052 0.000 1.063 501 M CA 1.949 57.221 55.300 -0.047 0.000 1.097 501 M CB -0.558 31.998 32.600 -0.072 0.000 1.382 501 M HN 0.367 nan 8.290 nan 0.000 0.413 502 V N 0.025 119.937 119.914 -0.003 0.000 2.343 502 V HA -0.263 3.855 4.120 -0.004 0.000 0.247 502 V C 2.408 178.427 176.094 -0.125 0.000 1.051 502 V CA 1.957 64.198 62.300 -0.099 0.000 1.036 502 V CB -0.752 31.042 31.823 -0.048 0.000 0.654 502 V HN 0.409 nan 8.190 nan 0.000 0.451 503 R N 0.809 121.319 120.500 0.017 0.000 2.091 503 R HA -0.160 4.178 4.340 -0.004 0.000 0.238 503 R C 2.086 178.367 176.300 -0.031 0.000 1.136 503 R CA 1.772 57.893 56.100 0.036 0.000 0.959 503 R CB -0.523 29.844 30.300 0.111 0.000 0.856 503 R HN 0.622 nan 8.270 nan 0.000 0.437 504 E N -0.405 119.767 120.200 -0.046 0.000 2.347 504 E HA -0.101 4.247 4.350 -0.004 0.000 0.196 504 E C 1.730 178.261 176.600 -0.116 0.000 1.008 504 E CA 0.865 57.228 56.400 -0.062 0.000 0.852 504 E CB 0.031 29.697 29.700 -0.058 0.000 0.783 504 E HN 0.355 nan 8.360 nan 0.000 0.505 505 L N 0.176 121.294 121.223 -0.176 0.000 2.127 505 L HA -0.044 4.293 4.340 -0.004 0.000 0.203 505 L C 2.317 178.992 176.870 -0.325 0.000 1.080 505 L CA 0.508 55.185 54.840 -0.271 0.000 0.768 505 L CB -0.193 41.680 42.059 -0.310 0.000 0.924 505 L HN 0.108 nan 8.230 nan 0.000 0.444 506 I N 0.339 120.759 120.570 -0.249 0.000 2.208 506 I HA -0.299 3.868 4.170 -0.004 0.000 0.245 506 I C 1.265 177.360 176.117 -0.036 0.000 1.097 506 I CA 1.338 62.525 61.300 -0.189 0.000 1.363 506 I CB -0.270 37.623 38.000 -0.178 0.000 1.051 506 I HN 0.265 nan 8.210 nan 0.000 0.413 507 D N -0.597 119.798 120.400 -0.008 0.000 2.319 507 D HA 0.004 4.642 4.640 -0.004 0.000 0.230 507 D C 0.080 176.467 176.300 0.145 0.000 1.094 507 D CA 0.246 54.293 54.000 0.078 0.000 0.856 507 D CB -0.338 40.487 40.800 0.041 0.000 0.915 507 D HN 0.315 nan 8.370 nan 0.000 0.517 508 H N -0.886 118.146 119.070 -0.063 0.000 2.741 508 H HA -0.167 4.386 4.556 -0.004 0.000 0.305 508 H C 1.180 176.475 175.328 -0.055 0.000 1.169 508 H CA 0.735 56.745 56.048 -0.063 0.000 1.144 508 H CB -1.405 28.327 29.762 -0.051 0.000 1.397 508 H HN 0.171 nan 8.280 nan 0.000 0.409 509 K N -0.697 119.708 120.400 0.007 0.000 2.305 509 K HA 0.371 4.688 4.320 -0.004 0.000 0.199 509 K C 1.029 177.606 176.600 -0.038 0.000 1.047 509 K CA 0.910 57.193 56.287 -0.007 0.000 0.976 509 K CB 0.638 33.131 32.500 -0.013 0.000 0.765 509 K HN 0.347 nan 8.250 nan 0.000 0.474 510 A N 0.436 123.209 122.820 -0.079 0.000 2.423 510 A HA 0.296 4.613 4.320 -0.004 0.000 0.304 510 A C -0.459 177.037 177.584 -0.147 0.000 1.104 510 A CA -0.785 51.188 52.037 -0.107 0.000 0.757 510 A CB 1.241 20.168 19.000 -0.122 0.000 1.313 510 A HN -0.055 nan 8.150 nan 0.000 0.423 511 D N -0.191 120.107 120.400 -0.171 0.000 2.259 511 D HA 0.165 4.802 4.640 -0.004 0.000 0.216 511 D C 0.107 176.246 176.300 -0.268 0.000 0.961 511 D CA 1.196 55.060 54.000 -0.226 0.000 0.878 511 D CB 0.238 40.864 40.800 -0.291 0.000 1.009 511 D HN 0.413 nan 8.370 nan 0.000 0.490 512 L N 0.248 121.313 121.223 -0.263 0.000 2.370 512 L HA 0.598 4.935 4.340 -0.004 0.000 0.266 512 L C -0.741 176.016 176.870 -0.188 0.000 1.002 512 L CA -1.058 53.637 54.840 -0.241 0.000 0.818 512 L CB 2.430 44.316 42.059 -0.289 0.000 1.325 512 L HN -0.215 nan 8.230 nan 0.000 0.418 513 A N 2.605 125.331 122.820 -0.156 0.000 2.316 513 A HA 0.652 4.970 4.320 -0.004 0.000 0.324 513 A C -0.673 176.874 177.584 -0.063 0.000 1.375 513 A CA -0.401 51.566 52.037 -0.117 0.000 0.882 513 A CB 0.691 19.626 19.000 -0.109 0.000 1.152 513 A HN 0.377 nan 8.150 nan 0.000 0.512 514 V N 2.527 122.382 119.914 -0.099 0.000 2.294 514 V HA 0.713 4.831 4.120 -0.004 0.000 0.272 514 V C 0.397 176.437 176.094 -0.091 0.000 1.027 514 V CA 0.666 62.913 62.300 -0.089 0.000 0.823 514 V CB 0.143 31.867 31.823 -0.165 0.000 1.030 514 V HN 1.277 nan 8.190 nan 0.000 0.457 515 A N 6.627 129.444 122.820 -0.004 0.000 2.540 515 A HA 0.802 5.119 4.320 -0.004 0.000 0.291 515 A C -2.983 174.562 177.584 -0.066 0.000 1.083 515 A CA -1.004 50.999 52.037 -0.057 0.000 0.650 515 A CB 1.402 20.335 19.000 -0.111 0.000 1.292 515 A HN 0.400 nan 8.150 nan 0.000 0.435 516 P HA 0.233 nan 4.420 nan 0.000 0.238 516 P C -0.760 176.066 177.300 -0.790 0.000 1.729 516 P CA 0.320 62.671 63.100 -1.249 0.000 1.055 516 P CB -0.517 30.184 31.700 -1.664 0.000 1.980 517 L N 1.720 122.809 121.223 -0.224 0.000 2.264 517 L HA 0.541 4.879 4.340 -0.004 0.000 0.287 517 L C 0.091 177.066 176.870 0.176 0.000 1.039 517 L CA -0.880 54.033 54.840 0.121 0.000 0.829 517 L CB 0.703 42.921 42.059 0.266 0.000 1.211 517 L HN 0.116 nan 8.230 nan 0.000 0.427 518 A N 6.193 129.106 122.820 0.155 0.000 2.488 518 A HA 0.355 4.673 4.320 -0.004 0.000 0.249 518 A C 0.206 177.624 177.584 -0.277 0.000 1.083 518 A CA -0.257 51.795 52.037 0.025 0.000 0.768 518 A CB -0.370 18.633 19.000 0.005 0.000 1.017 518 A HN 0.734 nan 8.150 nan 0.000 0.496 519 I N 3.458 123.688 120.570 -0.567 0.000 2.494 519 I HA 0.169 4.336 4.170 -0.004 0.000 0.289 519 I C 0.958 176.859 176.117 -0.361 0.000 1.106 519 I CA 0.455 61.223 61.300 -0.887 0.000 1.369 519 I CB 0.052 37.597 38.000 -0.759 0.000 1.410 519 I HN 0.790 nan 8.210 nan 0.000 0.523 520 T N 2.023 116.470 114.554 -0.178 0.000 2.916 520 T HA 0.255 4.602 4.350 -0.004 0.000 0.292 520 T C 0.670 175.440 174.700 0.116 0.000 1.064 520 T CA -0.671 61.439 62.100 0.017 0.000 1.011 520 T CB 1.468 70.389 68.868 0.088 0.000 1.152 520 T HN 0.479 nan 8.240 nan 0.000 0.510 521 Y N 2.435 122.758 120.300 0.037 0.000 2.081 521 Y HA -0.158 4.389 4.550 -0.004 0.000 0.280 521 Y C 2.330 178.294 175.900 0.106 0.000 1.163 521 Y CA 2.737 60.871 58.100 0.056 0.000 1.135 521 Y CB -0.823 37.659 38.460 0.037 0.000 0.970 521 Y HN 0.505 nan 8.280 nan 0.000 0.498 522 V N -0.932 119.058 119.914 0.128 0.000 2.626 522 V HA -0.188 3.930 4.120 -0.004 0.000 0.252 522 V C 2.157 178.370 176.094 0.197 0.000 1.067 522 V CA 2.045 64.419 62.300 0.125 0.000 1.081 522 V CB -0.811 31.188 31.823 0.293 0.000 0.686 522 V HN 0.337 nan 8.190 nan 0.000 0.468 523 R N -0.113 120.499 120.500 0.187 0.000 2.127 523 R HA 0.054 4.391 4.340 -0.004 0.000 0.217 523 R C 2.349 178.650 176.300 0.001 0.000 1.074 523 R CA 0.945 57.089 56.100 0.073 0.000 0.991 523 R CB -0.224 30.238 30.300 0.270 0.000 0.895 523 R HN 0.509 nan 8.270 nan 0.000 0.450 524 E N 0.958 121.202 120.200 0.074 0.000 2.338 524 E HA -0.143 4.205 4.350 -0.004 0.000 0.197 524 E C 1.191 177.740 176.600 -0.086 0.000 1.007 524 E CA 0.950 57.376 56.400 0.043 0.000 0.849 524 E CB 0.173 29.911 29.700 0.064 0.000 0.774 524 E HN 0.296 nan 8.360 nan 0.000 0.506 525 K N 0.287 120.600 120.400 -0.145 0.000 2.459 525 K HA -0.024 4.294 4.320 -0.004 0.000 0.193 525 K C 1.837 178.357 176.600 -0.132 0.000 1.030 525 K CA 0.599 56.800 56.287 -0.143 0.000 1.026 525 K CB 0.513 32.913 32.500 -0.167 0.000 0.809 525 K HN 0.041 nan 8.250 nan 0.000 0.504 526 V N -2.364 117.417 119.914 -0.222 0.000 3.497 526 V HA 0.307 4.424 4.120 -0.004 0.000 0.272 526 V C 0.418 176.312 176.094 -0.334 0.000 1.474 526 V CA -0.503 61.615 62.300 -0.304 0.000 1.025 526 V CB -0.282 31.215 31.823 -0.543 0.000 0.820 526 V HN 0.128 nan 8.190 nan 0.000 0.437 527 I N -2.676 117.689 120.570 -0.342 0.000 3.174 527 I HA 0.787 4.955 4.170 -0.004 0.000 0.313 527 I C -1.507 174.418 176.117 -0.320 0.000 1.155 527 I CA -0.788 60.289 61.300 -0.372 0.000 0.977 527 I CB 2.145 39.833 38.000 -0.521 0.000 1.248 527 I HN -0.188 nan 8.210 nan 0.000 0.453 528 D N 1.109 121.307 120.400 -0.336 0.000 2.268 528 D HA 0.656 5.294 4.640 -0.004 0.000 0.249 528 D C -1.345 174.729 176.300 -0.377 0.000 1.008 528 D CA 0.186 54.051 54.000 -0.224 0.000 0.939 528 D CB 1.926 42.653 40.800 -0.121 0.000 1.170 528 D HN 0.329 nan 8.370 nan 0.000 0.468 529 F N -0.121 119.810 119.950 -0.031 0.000 2.576 529 F HA 0.274 4.798 4.527 -0.004 0.000 0.313 529 F C 0.669 176.479 175.800 0.017 0.000 1.078 529 F CA -0.890 57.107 58.000 -0.005 0.000 0.921 529 F CB 1.615 40.612 39.000 -0.005 0.000 1.232 529 F HN 0.146 nan 8.300 nan 0.000 0.459 530 S N 2.002 117.864 115.700 0.271 0.000 2.614 530 S HA 0.381 4.849 4.470 -0.004 0.000 0.265 530 S C -0.121 174.583 174.600 0.173 0.000 1.303 530 S CA -1.018 57.298 58.200 0.193 0.000 1.000 530 S CB 0.643 63.963 63.200 0.200 0.000 0.935 530 S HN 0.411 nan 8.310 nan 0.000 0.551 531 K N 1.528 122.000 120.400 0.119 0.000 2.494 531 K HA 0.150 4.468 4.320 -0.004 0.000 0.273 531 K C -2.486 174.162 176.600 0.079 0.000 0.970 531 K CA -1.191 55.141 56.287 0.075 0.000 0.963 531 K CB -0.699 31.839 32.500 0.064 0.000 0.913 531 K HN 0.502 nan 8.250 nan 0.000 0.502 532 P HA 0.036 nan 4.420 nan 0.000 0.271 532 P C 0.206 177.508 177.300 0.003 0.000 1.216 532 P CA -0.092 62.946 63.100 -0.103 0.000 0.771 532 P CB 0.100 31.688 31.700 -0.187 0.000 0.864 533 F N 0.725 120.742 119.950 0.112 0.000 2.754 533 F HA 0.464 4.988 4.527 -0.005 0.000 0.297 533 F C 0.578 176.472 175.800 0.156 0.000 1.122 533 F CA -0.133 57.960 58.000 0.155 0.000 1.400 533 F CB 0.038 39.170 39.000 0.220 0.000 1.117 533 F HN 0.117 nan 8.300 nan 0.000 0.587 534 M N 1.360 120.855 119.600 -0.176 0.000 2.365 534 M HA 0.417 4.895 4.480 -0.004 0.000 0.288 534 M C -1.536 174.565 176.300 -0.333 0.000 1.152 534 M CA -0.429 54.783 55.300 -0.148 0.000 0.948 534 M CB 2.147 34.720 32.600 -0.045 0.000 1.729 534 M HN 0.115 nan 8.290 nan 0.000 0.487 535 T N 2.865 117.261 114.554 -0.263 0.000 2.885 535 T HA 0.895 5.242 4.350 -0.004 0.000 0.285 535 T C -0.477 174.041 174.700 -0.304 0.000 1.019 535 T CA -0.681 61.240 62.100 -0.297 0.000 1.010 535 T CB 1.699 70.448 68.868 -0.198 0.000 1.022 535 T HN 0.893 nan 8.240 nan 0.000 0.466 536 L N -1.458 119.565 121.223 -0.333 0.000 2.995 536 L HA 0.993 5.331 4.340 -0.004 0.000 0.281 536 L C -0.565 176.141 176.870 -0.273 0.000 1.010 536 L CA -1.165 53.496 54.840 -0.298 0.000 1.019 536 L CB 1.006 42.833 42.059 -0.387 0.000 1.601 536 L HN 1.114 nan 8.230 nan 0.000 0.360 537 G N -0.257 108.401 108.800 -0.236 0.000 2.601 537 G HA2 0.575 4.533 3.960 -0.004 0.000 0.291 537 G HA3 0.575 4.533 3.960 -0.004 0.000 0.291 537 G C -1.452 173.314 174.900 -0.224 0.000 1.456 537 G CA -0.920 44.032 45.100 -0.247 0.000 0.804 537 G HN 0.712 nan 8.290 nan 0.000 0.499 538 I N 1.024 121.415 120.570 -0.297 0.000 2.752 538 I HA 0.398 4.565 4.170 -0.004 0.000 0.287 538 I C 0.903 176.907 176.117 -0.190 0.000 1.188 538 I CA 0.714 61.856 61.300 -0.263 0.000 1.427 538 I CB 1.297 39.046 38.000 -0.418 0.000 1.365 538 I HN 0.495 nan 8.210 nan 0.000 0.585 539 S N 5.260 120.893 115.700 -0.112 0.000 2.755 539 S HA 0.625 5.093 4.470 -0.004 0.000 0.286 539 S C -1.228 173.349 174.600 -0.038 0.000 1.207 539 S CA -0.678 57.482 58.200 -0.066 0.000 0.892 539 S CB 0.985 64.160 63.200 -0.040 0.000 1.240 539 S HN 0.391 nan 8.310 nan 0.000 0.525 540 I N 2.376 122.940 120.570 -0.009 0.000 2.406 540 I HA 0.474 4.641 4.170 -0.004 0.000 0.290 540 I C -1.039 175.124 176.117 0.078 0.000 0.999 540 I CA -0.688 60.614 61.300 0.004 0.000 1.124 540 I CB 1.709 39.693 38.000 -0.027 0.000 1.289 540 I HN 0.421 nan 8.210 nan 0.000 0.441 541 L N 8.301 129.603 121.223 0.131 0.000 2.264 541 L HA 0.531 4.868 4.340 -0.004 0.000 0.289 541 L C -1.218 175.831 176.870 0.298 0.000 1.044 541 L CA 0.250 55.220 54.840 0.218 0.000 0.807 541 L CB 0.526 42.762 42.059 0.295 0.000 1.192 541 L HN 0.494 nan 8.230 nan 0.000 0.425 542 Y N 3.993 124.342 120.300 0.083 0.000 2.905 542 Y HA 0.589 5.135 4.550 -0.006 0.000 0.322 542 Y C -0.897 175.039 175.900 0.060 0.000 1.455 542 Y CA -1.452 56.689 58.100 0.068 0.000 1.083 542 Y CB 1.261 39.738 38.460 0.030 0.000 1.473 542 Y HN 0.671 nan 8.280 nan 0.000 0.449 543 R N 1.768 121.939 120.500 -0.549 0.000 2.553 543 R HA 0.568 4.906 4.340 -0.004 0.000 0.263 543 R C -0.728 175.418 176.300 -0.257 0.000 1.066 543 R CA -1.107 54.778 56.100 -0.359 0.000 1.135 543 R CB 1.226 31.297 30.300 -0.382 0.000 1.148 543 R HN 0.429 nan 8.270 nan 0.000 0.558 668 I N 2.171 122.799 120.570 0.097 0.000 2.452 668 I HA 0.153 4.321 4.170 -0.004 0.000 0.287 668 I C 0.635 176.786 176.117 0.057 0.000 1.079 668 I CA 0.649 61.981 61.300 0.054 0.000 1.387 668 I CB 1.151 39.163 38.000 0.020 0.000 1.404 668 I HN 0.087 nan 8.210 nan 0.000 0.522 669 D N 2.996 123.406 120.400 0.016 0.000 2.525 669 D HA 0.085 4.723 4.640 -0.004 0.000 0.231 669 D C 0.100 176.403 176.300 0.003 0.000 1.216 669 D CA 0.162 54.173 54.000 0.019 0.000 0.813 669 D CB 0.786 41.596 40.800 0.016 0.000 1.108 669 D HN 0.609 nan 8.370 nan 0.000 0.524 670 S N -1.686 114.004 115.700 -0.018 0.000 2.643 670 S HA 0.640 5.108 4.470 -0.004 0.000 0.270 670 S C 0.935 175.508 174.600 -0.045 0.000 1.166 670 S CA -0.211 57.978 58.200 -0.017 0.000 0.815 670 S CB 0.910 64.106 63.200 -0.007 0.000 1.139 670 S HN -0.073 nan 8.310 nan 0.000 0.472 671 A N 0.750 123.567 122.820 -0.005 0.000 1.933 671 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 671 A C 1.694 179.249 177.584 -0.049 0.000 1.175 671 A CA 2.294 54.328 52.037 -0.003 0.000 0.628 671 A CB -1.455 17.667 19.000 0.203 0.000 0.814 671 A HN 0.943 nan 8.150 nan 0.000 0.444 672 D N 0.016 120.401 120.400 -0.025 0.000 2.149 672 D HA -0.156 4.481 4.640 -0.004 0.000 0.198 672 D C 1.174 177.427 176.300 -0.078 0.000 0.990 672 D CA 1.524 55.494 54.000 -0.050 0.000 0.839 672 D CB -0.192 40.583 40.800 -0.042 0.000 0.948 672 D HN 0.379 nan 8.370 nan 0.000 0.460 673 D N -0.499 119.849 120.400 -0.086 0.000 2.144 673 D HA -0.093 4.544 4.640 -0.004 0.000 0.199 673 D C 2.175 178.379 176.300 -0.159 0.000 0.984 673 D CA 0.449 54.392 54.000 -0.095 0.000 0.834 673 D CB -0.190 40.566 40.800 -0.074 0.000 0.955 673 D HN 0.319 nan 8.370 nan 0.000 0.465 674 L N 0.330 121.396 121.223 -0.262 0.000 2.109 674 L HA -0.046 4.292 4.340 -0.004 0.000 0.207 674 L C 2.325 178.942 176.870 -0.422 0.000 1.086 674 L CA 0.924 55.484 54.840 -0.466 0.000 0.760 674 L CB -0.294 41.281 42.059 -0.808 0.000 0.910 674 L HN -0.021 nan 8.230 nan 0.000 0.437 675 A N 0.689 123.340 122.820 -0.281 0.000 2.119 675 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 675 A C 2.032 179.587 177.584 -0.049 0.000 1.153 675 A CA 1.249 53.216 52.037 -0.116 0.000 0.692 675 A CB -0.306 18.677 19.000 -0.029 0.000 0.799 675 A HN 0.525 nan 8.150 nan 0.000 0.458 676 K N -0.545 119.816 120.400 -0.066 0.000 2.372 676 K HA 0.184 4.502 4.320 -0.004 0.000 0.200 676 K C 0.134 176.720 176.600 -0.024 0.000 1.022 676 K CA 0.009 56.278 56.287 -0.031 0.000 1.125 676 K CB 0.064 32.546 32.500 -0.030 0.000 0.855 676 K HN 0.539 nan 8.250 nan 0.000 0.524 677 Q N -0.509 119.266 119.800 -0.041 0.000 2.683 677 Q HA 0.410 4.748 4.340 -0.004 0.000 0.302 677 Q C 0.054 176.042 176.000 -0.020 0.000 1.042 677 Q CA -0.715 55.076 55.803 -0.021 0.000 0.773 677 Q CB 1.384 30.106 28.738 -0.027 0.000 1.508 677 Q HN 0.044 nan 8.270 nan 0.000 0.459 678 T N -4.722 109.842 114.554 0.016 0.000 3.191 678 T HA 0.224 4.571 4.350 -0.004 0.000 0.285 678 T C 1.014 175.767 174.700 0.088 0.000 0.887 678 T CA -0.017 62.117 62.100 0.056 0.000 0.881 678 T CB -0.030 68.932 68.868 0.157 0.000 1.217 678 T HN 0.554 nan 8.240 nan 0.000 0.591 679 K N 1.503 121.940 120.400 0.062 0.000 2.097 679 K HA 0.124 4.442 4.320 -0.004 0.000 0.206 679 K C 0.259 176.910 176.600 0.086 0.000 1.049 679 K CA 0.796 57.127 56.287 0.073 0.000 0.933 679 K CB -0.133 32.402 32.500 0.059 0.000 0.717 679 K HN 0.477 nan 8.250 nan 0.000 0.442 680 I N 2.882 123.486 120.570 0.058 0.000 2.287 680 I HA 0.093 4.261 4.170 -0.004 0.000 0.290 680 I C -0.232 175.926 176.117 0.068 0.000 1.069 680 I CA -0.351 60.980 61.300 0.053 0.000 1.237 680 I CB 1.123 39.096 38.000 -0.045 0.000 1.418 680 I HN 0.098 nan 8.210 nan 0.000 0.481 681 E N 5.931 126.217 120.200 0.143 0.000 2.383 681 E HA 0.260 4.608 4.350 -0.004 0.000 0.264 681 E C -1.337 175.274 176.600 0.020 0.000 1.050 681 E CA 0.003 56.509 56.400 0.177 0.000 0.896 681 E CB 1.036 30.935 29.700 0.331 0.000 0.982 681 E HN 0.476 nan 8.360 nan 0.000 0.424 682 Y N -1.050 119.187 120.300 -0.105 0.000 2.571 682 Y HA 0.752 5.300 4.550 -0.004 0.000 0.341 682 Y C -0.142 175.731 175.900 -0.046 0.000 1.076 682 Y CA -0.865 56.994 58.100 -0.401 0.000 1.029 682 Y CB 1.404 39.614 38.460 -0.417 0.000 1.308 682 Y HN 0.552 nan 8.280 nan 0.000 0.461 683 G N 0.152 109.010 108.800 0.097 0.000 2.664 683 G HA2 0.858 4.816 3.960 -0.004 0.000 0.303 683 G HA3 0.858 4.816 3.960 -0.004 0.000 0.303 683 G C -1.808 173.226 174.900 0.223 0.000 1.243 683 G CA -0.418 44.833 45.100 0.251 0.000 0.826 683 G HN 1.566 nan 8.290 nan 0.000 0.498 684 A N -1.747 121.256 122.820 0.304 0.000 2.540 684 A HA 0.692 5.010 4.320 -0.004 0.000 0.291 684 A C -0.813 176.982 177.584 0.352 0.000 1.083 684 A CA -0.275 51.824 52.037 0.104 0.000 0.650 684 A CB 0.632 19.582 19.000 -0.084 0.000 1.292 684 A HN 1.669 nan 8.150 nan 0.000 0.435 685 V N 1.562 121.662 119.914 0.310 0.000 2.617 685 V HA 0.088 4.206 4.120 -0.004 0.000 0.304 685 V C 0.848 177.076 176.094 0.223 0.000 1.040 685 V CA 0.556 63.041 62.300 0.308 0.000 1.149 685 V CB 0.552 32.523 31.823 0.246 0.000 0.914 685 V HN 0.832 nan 8.190 nan 0.000 0.487 686 E N 3.233 123.562 120.200 0.216 0.000 2.331 686 E HA 0.159 4.507 4.350 -0.004 0.000 0.272 686 E C -0.143 176.562 176.600 0.175 0.000 1.036 686 E CA -0.448 56.066 56.400 0.190 0.000 0.864 686 E CB 0.480 30.277 29.700 0.162 0.000 1.035 686 E HN 0.793 nan 8.360 nan 0.000 0.408 687 D N 1.564 122.058 120.400 0.157 0.000 2.800 687 D HA -0.144 4.493 4.640 -0.004 0.000 0.232 687 D C -0.374 176.024 176.300 0.164 0.000 1.137 687 D CA 1.341 55.425 54.000 0.140 0.000 0.718 687 D CB -1.337 39.546 40.800 0.138 0.000 1.084 687 D HN 0.515 nan 8.370 nan 0.000 0.432 688 G N -1.690 107.188 108.800 0.130 0.000 2.600 688 G HA2 0.642 4.599 3.960 -0.004 0.000 0.303 688 G HA3 0.642 4.599 3.960 -0.004 0.000 0.303 688 G C 1.050 175.984 174.900 0.056 0.000 1.253 688 G CA -0.068 45.073 45.100 0.068 0.000 0.974 688 G HN 0.157 nan 8.290 nan 0.000 0.483 689 A N -0.321 122.507 122.820 0.012 0.000 1.972 689 A HA 0.001 4.319 4.320 -0.004 0.000 0.219 689 A C 2.358 179.974 177.584 0.053 0.000 1.169 689 A CA 2.592 54.651 52.037 0.038 0.000 0.635 689 A CB -0.803 18.198 19.000 0.003 0.000 0.810 689 A HN 0.578 nan 8.150 nan 0.000 0.446 690 T N -0.430 114.147 114.554 0.038 0.000 2.701 690 T HA -0.155 4.192 4.350 -0.004 0.000 0.263 690 T C 1.964 176.839 174.700 0.293 0.000 1.040 690 T CA 1.525 63.694 62.100 0.114 0.000 1.147 690 T CB -0.300 68.594 68.868 0.045 0.000 0.865 690 T HN 0.526 nan 8.240 nan 0.000 0.426 691 M N 1.024 120.752 119.600 0.213 0.000 2.073 691 M HA -0.199 4.279 4.480 -0.004 0.000 0.258 691 M C 2.208 178.542 176.300 0.057 0.000 1.070 691 M CA 1.890 57.330 55.300 0.233 0.000 1.103 691 M CB -0.706 32.022 32.600 0.213 0.000 1.321 691 M HN 0.207 nan 8.290 nan 0.000 0.405 692 T N 0.677 115.240 114.554 0.015 0.000 2.759 692 T HA -0.200 4.148 4.350 -0.004 0.000 0.269 692 T C 1.314 175.955 174.700 -0.099 0.000 1.042 692 T CA 1.730 63.778 62.100 -0.087 0.000 1.140 692 T CB -0.657 68.207 68.868 -0.007 0.000 0.864 692 T HN 0.535 nan 8.240 nan 0.000 0.455 693 F N 1.203 121.072 119.950 -0.136 0.000 2.091 693 F HA -0.117 4.407 4.527 -0.004 0.000 0.299 693 F C 1.678 177.285 175.800 -0.321 0.000 1.103 693 F CA 1.245 59.099 58.000 -0.242 0.000 1.228 693 F CB -0.547 38.253 39.000 -0.334 0.000 0.984 693 F HN 0.125 nan 8.300 nan 0.000 0.477 694 F N 0.691 120.499 119.950 -0.236 0.000 2.163 694 F HA -0.068 4.458 4.527 -0.002 0.000 0.297 694 F C 2.557 177.986 175.800 -0.619 0.000 1.094 694 F CA 1.675 59.510 58.000 -0.275 0.000 1.290 694 F CB -0.819 38.267 39.000 0.142 0.000 1.017 694 F HN -0.136 nan 8.300 nan 0.000 0.483 695 K N 0.325 120.141 120.400 -0.973 0.000 2.152 695 K HA -0.189 4.129 4.320 -0.004 0.000 0.206 695 K C 1.438 177.623 176.600 -0.691 0.000 1.048 695 K CA 1.238 56.587 56.287 -1.564 0.000 0.933 695 K CB 0.098 31.773 32.500 -1.374 0.000 0.721 695 K HN 0.042 nan 8.250 nan 0.000 0.447 696 K N 0.202 120.312 120.400 -0.484 0.000 2.354 696 K HA 0.096 4.414 4.320 -0.004 0.000 0.194 696 K C 0.632 177.034 176.600 -0.330 0.000 1.038 696 K CA 0.047 56.141 56.287 -0.322 0.000 1.052 696 K CB 0.534 32.893 32.500 -0.234 0.000 0.861 696 K HN -0.036 nan 8.250 nan 0.000 0.535 697 S N 1.206 116.636 115.700 -0.450 0.000 2.562 697 S HA 0.113 4.581 4.470 -0.004 0.000 0.281 697 S C 0.562 175.043 174.600 -0.199 0.000 1.333 697 S CA 0.061 57.998 58.200 -0.438 0.000 1.052 697 S CB 0.541 63.369 63.200 -0.621 0.000 0.884 697 S HN 0.130 nan 8.310 nan 0.000 0.506 698 K N 3.145 123.453 120.400 -0.154 0.000 2.469 698 K HA 0.321 4.638 4.320 -0.004 0.000 0.204 698 K C -0.572 175.985 176.600 -0.071 0.000 1.047 698 K CA -0.058 56.178 56.287 -0.085 0.000 1.072 698 K CB 0.332 32.785 32.500 -0.078 0.000 0.863 698 K HN 0.574 nan 8.250 nan 0.000 0.530 699 I N 0.847 121.368 120.570 -0.081 0.000 2.441 699 I HA -0.012 4.156 4.170 -0.004 0.000 0.287 699 I C 1.780 177.812 176.117 -0.142 0.000 1.049 699 I CA -0.091 61.139 61.300 -0.117 0.000 1.381 699 I CB 1.616 39.534 38.000 -0.137 0.000 1.409 699 I HN 0.068 nan 8.210 nan 0.000 0.523 700 S N 3.849 119.468 115.700 -0.136 0.000 2.389 700 S HA -0.249 4.218 4.470 -0.004 0.000 0.229 700 S C 1.920 176.470 174.600 -0.084 0.000 1.048 700 S CA 2.745 60.892 58.200 -0.088 0.000 1.117 700 S CB -0.175 62.976 63.200 -0.081 0.000 1.020 700 S HN 0.850 nan 8.310 nan 0.000 0.430 701 T N 0.843 115.274 114.554 -0.205 0.000 2.665 701 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 701 T C 1.600 176.348 174.700 0.080 0.000 1.035 701 T CA 1.976 63.990 62.100 -0.143 0.000 1.151 701 T CB -0.622 68.070 68.868 -0.294 0.000 0.862 701 T HN 0.560 nan 8.240 nan 0.000 0.438 702 Y N 1.372 121.766 120.300 0.157 0.000 2.314 702 Y HA 0.027 4.575 4.550 -0.004 0.000 0.293 702 Y C 2.350 178.443 175.900 0.322 0.000 1.129 702 Y CA -0.087 58.191 58.100 0.296 0.000 1.201 702 Y CB -1.167 37.282 38.460 -0.018 0.000 0.999 702 Y HN 0.265 nan 8.280 nan 0.000 0.541 703 D N 0.476 121.038 120.400 0.271 0.000 2.092 703 D HA -0.179 4.459 4.640 -0.004 0.000 0.193 703 D C 1.826 178.304 176.300 0.296 0.000 0.994 703 D CA 1.810 55.954 54.000 0.240 0.000 0.828 703 D CB 0.023 40.891 40.800 0.113 0.000 0.963 703 D HN 0.230 nan 8.370 nan 0.000 0.450 704 K N -0.579 119.954 120.400 0.221 0.000 2.032 704 K HA -0.121 4.197 4.320 -0.004 0.000 0.209 704 K C 2.424 179.192 176.600 0.281 0.000 1.048 704 K CA 1.372 57.780 56.287 0.202 0.000 0.927 704 K CB -0.222 32.357 32.500 0.132 0.000 0.712 704 K HN 0.279 nan 8.250 nan 0.000 0.441 705 M N -0.207 119.608 119.600 0.357 0.000 2.149 705 M HA -0.207 4.271 4.480 -0.004 0.000 0.261 705 M C 2.117 178.662 176.300 0.407 0.000 1.064 705 M CA 1.474 57.027 55.300 0.422 0.000 1.102 705 M CB -0.339 32.505 32.600 0.405 0.000 1.369 705 M HN 0.431 nan 8.290 nan 0.000 0.408 706 W N 1.106 122.567 121.300 0.268 0.000 2.388 706 W HA -0.140 4.518 4.660 -0.003 0.000 0.294 706 W C 2.182 178.783 176.519 0.138 0.000 1.212 706 W CA 1.452 58.913 57.345 0.193 0.000 1.271 706 W CB -0.115 29.480 29.460 0.223 0.000 1.126 706 W HN 0.219 nan 8.180 nan 0.000 0.535 707 A N 0.596 123.444 122.820 0.048 0.000 1.908 707 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 707 A C 1.841 179.335 177.584 -0.150 0.000 1.181 707 A CA 1.702 53.682 52.037 -0.095 0.000 0.627 707 A CB -1.523 17.510 19.000 0.055 0.000 0.818 707 A HN 0.458 nan 8.150 nan 0.000 0.445 708 F N 0.058 119.908 119.950 -0.166 0.000 2.084 708 F HA -0.142 4.382 4.527 -0.006 0.000 0.296 708 F C 2.316 177.911 175.800 -0.342 0.000 1.111 708 F CA 2.154 60.025 58.000 -0.214 0.000 1.224 708 F CB -0.330 38.565 39.000 -0.175 0.000 0.991 708 F HN 0.146 nan 8.300 nan 0.000 0.471 709 M N -0.560 118.946 119.600 -0.155 0.000 2.149 709 M HA -0.227 4.251 4.480 -0.004 0.000 0.261 709 M C 2.510 178.453 176.300 -0.595 0.000 1.064 709 M CA 1.844 56.944 55.300 -0.333 0.000 1.102 709 M CB -0.567 31.931 32.600 -0.170 0.000 1.369 709 M HN 0.298 nan 8.290 nan 0.000 0.408 710 S N 0.009 115.180 115.700 -0.881 0.000 2.406 710 S HA -0.080 4.388 4.470 -0.004 0.000 0.228 710 S C 1.739 176.047 174.600 -0.488 0.000 1.020 710 S CA 1.484 59.147 58.200 -0.896 0.000 0.965 710 S CB -0.168 62.332 63.200 -1.167 0.000 0.798 710 S HN 0.596 nan 8.310 nan 0.000 0.488 711 S N -0.026 115.407 115.700 -0.444 0.000 2.650 711 S HA 0.300 4.768 4.470 -0.004 0.000 0.219 711 S C 0.840 175.222 174.600 -0.364 0.000 0.960 711 S CA -0.347 57.652 58.200 -0.336 0.000 0.925 711 S CB -0.124 62.903 63.200 -0.288 0.000 0.775 711 S HN 0.461 nan 8.310 nan 0.000 0.525 712 R N -0.083 120.167 120.500 -0.416 0.000 2.559 712 R HA 0.342 4.680 4.340 -0.004 0.000 0.448 712 R C 1.109 177.259 176.300 -0.250 0.000 0.953 712 R CA -0.337 55.543 56.100 -0.366 0.000 1.086 712 R CB 0.249 30.215 30.300 -0.558 0.000 1.491 712 R HN 0.211 nan 8.270 nan 0.000 0.597 713 R N 0.578 120.949 120.500 -0.215 0.000 2.112 713 R HA -0.239 4.099 4.340 -0.004 0.000 0.242 713 R C 1.454 177.713 176.300 -0.069 0.000 1.137 713 R CA 1.788 57.810 56.100 -0.129 0.000 0.944 713 R CB -0.048 30.193 30.300 -0.098 0.000 0.857 713 R HN 0.126 nan 8.270 nan 0.000 0.435 714 Q N 0.140 119.896 119.800 -0.073 0.000 2.135 714 Q HA -0.137 4.200 4.340 -0.004 0.000 0.204 714 Q C 2.295 178.268 176.000 -0.046 0.000 0.981 714 Q CA 2.249 58.023 55.803 -0.047 0.000 0.856 714 Q CB -0.018 28.690 28.738 -0.050 0.000 0.902 714 Q HN 0.431 nan 8.270 nan 0.000 0.425 715 S N -0.661 114.998 115.700 -0.069 0.000 2.325 715 S HA -0.100 4.367 4.470 -0.004 0.000 0.214 715 S C 2.011 176.602 174.600 -0.016 0.000 1.031 715 S CA 1.131 59.298 58.200 -0.055 0.000 0.972 715 S CB -0.941 62.212 63.200 -0.077 0.000 0.908 715 S HN 0.325 nan 8.310 nan 0.000 0.453 716 V N -0.281 119.636 119.914 0.005 0.000 3.052 716 V HA 0.388 4.506 4.120 -0.004 0.000 0.254 716 V C 0.802 177.019 176.094 0.205 0.000 1.100 716 V CA 0.047 62.439 62.300 0.153 0.000 1.112 716 V CB -0.981 30.941 31.823 0.165 0.000 0.738 716 V HN 0.399 nan 8.190 nan 0.000 0.469 717 L N 2.475 123.767 121.223 0.115 0.000 2.397 717 L HA 0.541 4.879 4.340 -0.004 0.000 0.271 717 L C -0.033 176.923 176.870 0.143 0.000 1.148 717 L CA -0.160 54.779 54.840 0.164 0.000 0.825 717 L CB 1.429 43.562 42.059 0.123 0.000 1.117 717 L HN 0.346 nan 8.230 nan 0.000 0.456 718 V N 0.225 120.258 119.914 0.199 0.000 3.046 718 V HA 0.469 4.586 4.120 -0.004 0.000 0.316 718 V C 0.649 176.832 176.094 0.150 0.000 1.104 718 V CA -0.900 61.478 62.300 0.130 0.000 1.006 718 V CB 2.164 34.034 31.823 0.078 0.000 1.058 718 V HN 0.625 nan 8.190 nan 0.000 0.440 719 K N 1.543 122.005 120.400 0.104 0.000 2.057 719 K HA 0.101 4.419 4.320 -0.004 0.000 0.206 719 K C 0.981 177.676 176.600 0.158 0.000 1.050 719 K CA 1.622 57.979 56.287 0.117 0.000 0.935 719 K CB -0.270 32.278 32.500 0.080 0.000 0.715 719 K HN 1.030 nan 8.250 nan 0.000 0.439 720 S N -0.676 115.113 115.700 0.148 0.000 2.627 720 S HA 0.363 4.830 4.470 -0.004 0.000 0.283 720 S C 0.611 175.328 174.600 0.196 0.000 1.127 720 S CA -0.935 57.375 58.200 0.184 0.000 0.863 720 S CB 1.675 64.957 63.200 0.137 0.000 1.121 720 S HN -0.066 nan 8.310 nan 0.000 0.479 721 N N 1.337 120.195 118.700 0.263 0.000 2.069 721 N HA -0.179 4.559 4.740 -0.004 0.000 0.191 721 N C 1.607 177.186 175.510 0.115 0.000 1.031 721 N CA 1.800 55.034 53.050 0.307 0.000 0.852 721 N CB -0.498 38.191 38.487 0.338 0.000 1.018 721 N HN 0.900 nan 8.380 nan 0.000 0.423 722 E N 1.200 121.465 120.200 0.108 0.000 2.070 722 E HA -0.247 4.100 4.350 -0.004 0.000 0.197 722 E C 1.779 178.363 176.600 -0.027 0.000 1.004 722 E CA 1.321 57.756 56.400 0.058 0.000 0.805 722 E CB -0.084 29.660 29.700 0.073 0.000 0.744 722 E HN 0.394 nan 8.360 nan 0.000 0.451 723 E N -0.655 119.519 120.200 -0.043 0.000 2.085 723 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 723 E C 2.009 178.460 176.600 -0.250 0.000 0.994 723 E CA 1.216 57.555 56.400 -0.101 0.000 0.801 723 E CB -0.325 29.342 29.700 -0.055 0.000 0.743 723 E HN 0.400 nan 8.360 nan 0.000 0.453 724 G N 1.106 109.631 108.800 -0.457 0.000 2.402 724 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.216 724 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.216 724 G C 1.580 176.089 174.900 -0.652 0.000 1.162 724 G CA 0.818 45.281 45.100 -1.062 0.000 0.777 724 G HN 0.246 nan 8.290 nan 0.000 0.539 725 I N 0.368 120.727 120.570 -0.351 0.000 2.264 725 I HA -0.206 3.962 4.170 -0.004 0.000 0.248 725 I C 2.946 179.039 176.117 -0.040 0.000 1.111 725 I CA 0.991 62.251 61.300 -0.066 0.000 1.382 725 I CB -0.109 37.915 38.000 0.040 0.000 1.060 725 I HN 0.127 nan 8.210 nan 0.000 0.418 726 Q N 0.210 119.962 119.800 -0.080 0.000 2.172 726 Q HA -0.173 4.165 4.340 -0.004 0.000 0.200 726 Q C 2.256 178.212 176.000 -0.073 0.000 0.964 726 Q CA 1.196 56.965 55.803 -0.056 0.000 0.855 726 Q CB -0.315 28.388 28.738 -0.058 0.000 0.918 726 Q HN 0.473 nan 8.270 nan 0.000 0.444 727 R N 0.117 120.525 120.500 -0.153 0.000 2.115 727 R HA -0.057 4.280 4.340 -0.004 0.000 0.226 727 R C 2.133 178.435 176.300 0.002 0.000 1.100 727 R CA 0.707 56.676 56.100 -0.217 0.000 0.980 727 R CB 0.069 29.998 30.300 -0.619 0.000 0.875 727 R HN 0.015 nan 8.270 nan 0.000 0.445 728 V N 0.908 120.913 119.914 0.152 0.000 2.358 728 V HA -0.214 3.903 4.120 -0.004 0.000 0.246 728 V C 2.166 178.350 176.094 0.149 0.000 1.047 728 V CA 1.559 64.028 62.300 0.283 0.000 1.035 728 V CB -0.304 31.695 31.823 0.293 0.000 0.658 728 V HN 0.357 nan 8.190 nan 0.000 0.452 729 L N 0.339 121.607 121.223 0.075 0.000 2.313 729 L HA -0.066 4.272 4.340 -0.004 0.000 0.214 729 L C 2.253 179.140 176.870 0.029 0.000 1.119 729 L CA 1.765 56.630 54.840 0.040 0.000 0.809 729 L CB -0.396 41.675 42.059 0.021 0.000 0.933 729 L HN 0.611 nan 8.230 nan 0.000 0.449 730 T N -5.790 108.780 114.554 0.026 0.000 3.003 730 T HA 0.173 4.521 4.350 -0.004 0.000 0.261 730 T C 0.593 175.309 174.700 0.027 0.000 1.003 730 T CA 0.194 62.303 62.100 0.014 0.000 0.917 730 T CB 0.338 69.201 68.868 -0.008 0.000 1.084 730 T HN 0.223 nan 8.240 nan 0.000 0.522 731 S N 0.199 115.934 115.700 0.059 0.000 2.732 731 S HA 0.585 5.053 4.470 -0.004 0.000 0.293 731 S C -1.629 173.075 174.600 0.173 0.000 1.159 731 S CA -0.746 57.508 58.200 0.091 0.000 0.847 731 S CB 1.609 64.846 63.200 0.062 0.000 1.169 731 S HN -0.011 nan 8.310 nan 0.000 0.501 732 D N 0.884 121.401 120.400 0.195 0.000 2.453 732 D HA 0.405 5.042 4.640 -0.004 0.000 0.223 732 D C -1.468 175.055 176.300 0.372 0.000 1.183 732 D CA 0.244 54.406 54.000 0.269 0.000 0.933 732 D CB -0.567 40.356 40.800 0.205 0.000 1.038 732 D HN 0.501 nan 8.370 nan 0.000 0.513 733 Y N 1.707 122.179 120.300 0.287 0.000 2.482 733 Y HA 0.541 5.093 4.550 0.002 0.000 0.334 733 Y C -1.561 174.505 175.900 0.277 0.000 1.091 733 Y CA -1.027 57.206 58.100 0.221 0.000 1.027 733 Y CB 1.442 39.999 38.460 0.161 0.000 1.306 733 Y HN 0.292 nan 8.280 nan 0.000 0.446 734 A N 5.264 127.831 122.820 -0.423 0.000 2.317 734 A HA 0.709 5.026 4.320 -0.004 0.000 0.327 734 A C -2.160 175.225 177.584 -0.332 0.000 1.178 734 A CA -0.457 51.391 52.037 -0.316 0.000 0.817 734 A CB 0.575 19.241 19.000 -0.557 0.000 1.189 734 A HN 0.605 nan 8.150 nan 0.000 0.489 735 F N 3.636 123.499 119.950 -0.145 0.000 2.427 735 F HA 0.441 4.969 4.527 0.002 0.000 0.348 735 F C -0.610 175.205 175.800 0.026 0.000 1.125 735 F CA -1.492 56.502 58.000 -0.010 0.000 0.989 735 F CB 1.301 40.429 39.000 0.213 0.000 1.165 735 F HN 0.342 nan 8.300 nan 0.000 0.442 736 L N 8.083 129.052 121.223 -0.423 0.000 2.385 736 L HA 0.285 4.622 4.340 -0.004 0.000 0.281 736 L C -0.124 176.391 176.870 -0.592 0.000 1.106 736 L CA 0.382 55.001 54.840 -0.368 0.000 0.856 736 L CB -0.358 41.562 42.059 -0.232 0.000 1.186 736 L HN 0.800 nan 8.230 nan 0.000 0.453 737 M N 1.438 120.841 119.600 -0.328 0.000 2.755 737 M HA 0.570 5.048 4.480 -0.004 0.000 0.273 737 M C -0.762 175.498 176.300 -0.066 0.000 1.278 737 M CA -0.975 54.191 55.300 -0.224 0.000 0.819 737 M CB 2.069 34.607 32.600 -0.103 0.000 1.694 737 M HN 0.167 nan 8.290 nan 0.000 0.460 738 E N 1.096 121.294 120.200 -0.003 0.000 2.354 738 E HA 0.186 4.534 4.350 -0.004 0.000 0.269 738 E C 0.548 177.195 176.600 0.077 0.000 1.036 738 E CA 0.089 56.495 56.400 0.011 0.000 0.876 738 E CB 1.215 30.945 29.700 0.049 0.000 1.009 738 E HN 0.788 nan 8.360 nan 0.000 0.416 739 S N 1.416 117.126 115.700 0.017 0.000 2.402 739 S HA -0.200 4.268 4.470 -0.004 0.000 0.229 739 S C 1.903 176.576 174.600 0.122 0.000 1.021 739 S CA 1.523 59.750 58.200 0.045 0.000 0.974 739 S CB -0.589 62.596 63.200 -0.025 0.000 0.800 739 S HN 0.684 nan 8.310 nan 0.000 0.484 740 T N -0.045 114.592 114.554 0.138 0.000 2.777 740 T HA -0.092 4.255 4.350 -0.004 0.000 0.266 740 T C 1.885 176.922 174.700 0.561 0.000 1.040 740 T CA 1.790 64.040 62.100 0.250 0.000 1.141 740 T CB -1.416 67.589 68.868 0.229 0.000 0.868 740 T HN 0.447 nan 8.240 nan 0.000 0.444 741 T N 2.109 116.981 114.554 0.530 0.000 2.857 741 T HA 0.188 4.536 4.350 -0.004 0.000 0.266 741 T C 1.961 176.922 174.700 0.435 0.000 1.048 741 T CA 0.822 63.239 62.100 0.529 0.000 1.139 741 T CB -0.412 68.734 68.868 0.464 0.000 0.874 741 T HN 0.360 nan 8.240 nan 0.000 0.455 742 I N 1.171 121.939 120.570 0.330 0.000 2.208 742 I HA -0.185 3.982 4.170 -0.004 0.000 0.245 742 I C 2.785 179.063 176.117 0.269 0.000 1.097 742 I CA 1.407 62.864 61.300 0.262 0.000 1.363 742 I CB -0.381 37.728 38.000 0.181 0.000 1.051 742 I HN 0.342 nan 8.210 nan 0.000 0.413 743 E N 0.819 121.211 120.200 0.319 0.000 2.160 743 E HA -0.285 4.062 4.350 -0.004 0.000 0.195 743 E C 2.155 179.013 176.600 0.429 0.000 0.991 743 E CA 1.406 58.006 56.400 0.334 0.000 0.810 743 E CB -0.090 29.796 29.700 0.309 0.000 0.742 743 E HN 0.458 nan 8.360 nan 0.000 0.466 744 F N 0.430 120.588 119.950 0.345 0.000 2.163 744 F HA -0.121 4.403 4.527 -0.005 0.000 0.297 744 F C 1.955 177.778 175.800 0.039 0.000 1.094 744 F CA 0.959 58.987 58.000 0.047 0.000 1.290 744 F CB -0.222 38.584 39.000 -0.323 0.000 1.017 744 F HN -0.141 nan 8.300 nan 0.000 0.483 745 V N 0.373 120.331 119.914 0.073 0.000 2.343 745 V HA -0.306 3.811 4.120 -0.004 0.000 0.247 745 V C 2.577 178.633 176.094 -0.063 0.000 1.051 745 V CA 2.366 64.650 62.300 -0.026 0.000 1.036 745 V CB -1.525 30.378 31.823 0.132 0.000 0.654 745 V HN 0.627 nan 8.190 nan 0.000 0.451 746 T N -2.567 111.997 114.554 0.015 0.000 3.043 746 T HA -0.122 4.226 4.350 -0.004 0.000 0.263 746 T C 1.672 176.362 174.700 -0.017 0.000 1.094 746 T CA 0.835 62.944 62.100 0.015 0.000 1.127 746 T CB -0.202 68.700 68.868 0.058 0.000 0.905 746 T HN 0.512 nan 8.240 nan 0.000 0.490 747 Q N 0.350 120.125 119.800 -0.041 0.000 2.369 747 Q HA 0.125 4.463 4.340 -0.004 0.000 0.206 747 Q C 1.978 177.907 176.000 -0.119 0.000 0.963 747 Q CA 0.829 56.601 55.803 -0.052 0.000 0.894 747 Q CB 0.071 28.799 28.738 -0.018 0.000 0.965 747 Q HN 0.507 nan 8.270 nan 0.000 0.475 748 R N -0.750 119.635 120.500 -0.192 0.000 2.487 748 R HA 0.174 4.512 4.340 -0.004 0.000 0.272 748 R C -0.188 176.042 176.300 -0.116 0.000 0.928 748 R CA 0.008 55.994 56.100 -0.190 0.000 1.077 748 R CB 0.877 30.979 30.300 -0.331 0.000 1.265 748 R HN 0.007 nan 8.270 nan 0.000 0.537 749 N N 0.408 119.056 118.700 -0.086 0.000 2.776 749 N HA 0.099 4.837 4.740 -0.004 0.000 0.245 749 N C -0.229 175.264 175.510 -0.027 0.000 1.121 749 N CA -0.155 52.868 53.050 -0.045 0.000 0.852 749 N CB 1.520 39.990 38.487 -0.028 0.000 1.142 749 N HN 0.102 nan 8.380 nan 0.000 0.514 750 C N 0.399 119.683 119.300 -0.026 0.000 2.430 750 C HA -0.047 4.411 4.460 -0.004 0.000 0.288 750 C C 2.377 177.357 174.990 -0.016 0.000 1.448 750 C CA 0.218 59.225 59.018 -0.017 0.000 1.784 750 C CB -1.261 26.469 27.740 -0.017 0.000 1.776 750 C HN 0.657 nan 8.230 nan 0.000 0.547 751 N N 0.151 118.840 118.700 -0.019 0.000 2.409 751 N HA 0.007 4.745 4.740 -0.004 0.000 0.179 751 N C 0.173 175.665 175.510 -0.030 0.000 1.032 751 N CA 0.866 53.901 53.050 -0.026 0.000 0.898 751 N CB -0.019 38.453 38.487 -0.026 0.000 0.971 751 N HN 0.260 nan 8.380 nan 0.000 0.441 752 L N -1.226 119.991 121.223 -0.011 0.000 2.304 752 L HA 0.588 4.925 4.340 -0.004 0.000 0.268 752 L C 0.299 177.183 176.870 0.024 0.000 1.010 752 L CA -0.396 54.448 54.840 0.008 0.000 0.813 752 L CB 1.568 43.650 42.059 0.039 0.000 1.315 752 L HN -0.136 nan 8.230 nan 0.000 0.445 753 T N -0.472 114.111 114.554 0.049 0.000 2.830 753 T HA 0.268 4.616 4.350 -0.004 0.000 0.322 753 T C -1.532 173.220 174.700 0.087 0.000 1.501 753 T CA -0.611 61.524 62.100 0.058 0.000 1.036 753 T CB 1.213 70.104 68.868 0.038 0.000 1.379 753 T HN 0.628 nan 8.240 nan 0.000 0.493 754 Q N 2.792 122.639 119.800 0.078 0.000 2.327 754 Q HA 0.488 4.826 4.340 -0.004 0.000 0.254 754 Q C -0.774 175.266 176.000 0.067 0.000 0.952 754 Q CA -0.471 55.377 55.803 0.076 0.000 0.884 754 Q CB 0.469 29.242 28.738 0.059 0.000 1.224 754 Q HN 0.515 nan 8.270 nan 0.000 0.422 755 I N 3.556 124.166 120.570 0.067 0.000 2.404 755 I HA 0.458 4.625 4.170 -0.004 0.000 0.293 755 I C 0.841 176.974 176.117 0.026 0.000 0.992 755 I CA 0.548 61.882 61.300 0.057 0.000 1.149 755 I CB 0.317 38.363 38.000 0.078 0.000 1.315 755 I HN 0.989 nan 8.210 nan 0.000 0.446 756 G N 4.632 113.445 108.800 0.021 0.000 2.749 756 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.242 756 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.242 756 G C 0.204 175.107 174.900 0.004 0.000 1.364 756 G CA -0.248 44.859 45.100 0.011 0.000 0.888 756 G HN 1.011 nan 8.290 nan 0.000 0.566 757 G N -1.596 107.202 108.800 -0.002 0.000 2.574 757 G HA2 0.628 4.586 3.960 -0.004 0.000 0.248 757 G HA3 0.628 4.586 3.960 -0.004 0.000 0.248 757 G C -0.343 174.536 174.900 -0.035 0.000 1.422 757 G CA -0.531 44.559 45.100 -0.016 0.000 1.051 757 G HN 0.909 nan 8.290 nan 0.000 0.560 758 L N 0.350 121.540 121.223 -0.056 0.000 2.319 758 L HA 0.332 4.669 4.340 -0.004 0.000 0.280 758 L C 1.600 178.400 176.870 -0.117 0.000 1.099 758 L CA 0.113 54.894 54.840 -0.098 0.000 0.828 758 L CB 1.306 43.297 42.059 -0.115 0.000 1.150 758 L HN 0.420 nan 8.230 nan 0.000 0.442 759 I N 1.463 121.923 120.570 -0.184 0.000 2.353 759 I HA -0.128 4.040 4.170 -0.004 0.000 0.248 759 I C 0.406 176.332 176.117 -0.317 0.000 1.119 759 I CA 0.889 62.045 61.300 -0.240 0.000 1.417 759 I CB 0.036 37.782 38.000 -0.424 0.000 1.078 759 I HN 0.779 nan 8.210 nan 0.000 0.421 760 D N -1.651 118.508 120.400 -0.402 0.000 2.798 760 D HA 0.301 4.939 4.640 -0.004 0.000 0.308 760 D C -0.811 175.325 176.300 -0.273 0.000 1.187 760 D CA -0.586 53.197 54.000 -0.360 0.000 1.033 760 D CB 1.546 41.995 40.800 -0.585 0.000 1.445 760 D HN -0.228 nan 8.370 nan 0.000 0.550 761 S N -1.345 114.217 115.700 -0.230 0.000 2.538 761 S HA 0.703 5.170 4.470 -0.004 0.000 0.288 761 S C -1.213 173.258 174.600 -0.214 0.000 1.108 761 S CA -0.717 57.361 58.200 -0.204 0.000 0.971 761 S CB 0.446 63.556 63.200 -0.151 0.000 1.041 761 S HN 0.703 nan 8.310 nan 0.000 0.483 762 K N 1.726 121.975 120.400 -0.251 0.000 2.614 762 K HA 0.744 5.062 4.320 -0.004 0.000 0.293 762 K C -0.568 175.825 176.600 -0.345 0.000 1.045 762 K CA -1.219 54.907 56.287 -0.268 0.000 0.880 762 K CB 0.772 33.110 32.500 -0.270 0.000 1.552 762 K HN 0.654 nan 8.250 nan 0.000 0.404 763 G N -0.033 108.544 108.800 -0.372 0.000 2.605 763 G HA2 0.586 4.544 3.960 -0.004 0.000 0.296 763 G HA3 0.586 4.544 3.960 -0.004 0.000 0.296 763 G C -1.859 172.743 174.900 -0.497 0.000 1.304 763 G CA -0.635 44.190 45.100 -0.458 0.000 0.941 763 G HN 0.310 nan 8.290 nan 0.000 0.475 764 Y N -0.150 119.818 120.300 -0.552 0.000 2.320 764 Y HA 0.648 5.196 4.550 -0.004 0.000 0.334 764 Y C 0.882 176.287 175.900 -0.825 0.000 1.055 764 Y CA -0.977 56.711 58.100 -0.687 0.000 1.143 764 Y CB 1.876 39.811 38.460 -0.875 0.000 1.193 764 Y HN 0.684 nan 8.280 nan 0.000 0.477 765 G N 1.140 109.865 108.800 -0.125 0.000 2.605 765 G HA2 0.531 4.489 3.960 -0.004 0.000 0.296 765 G HA3 0.531 4.489 3.960 -0.004 0.000 0.296 765 G C -1.546 173.698 174.900 0.574 0.000 1.304 765 G CA -0.904 44.324 45.100 0.213 0.000 0.941 765 G HN 0.402 nan 8.290 nan 0.000 0.475 766 V N 0.713 120.941 119.914 0.524 0.000 2.521 766 V HA 0.453 4.571 4.120 -0.004 0.000 0.286 766 V C 1.243 177.457 176.094 0.200 0.000 1.034 766 V CA 0.305 62.794 62.300 0.315 0.000 1.045 766 V CB 0.856 32.780 31.823 0.169 0.000 0.974 766 V HN 0.880 nan 8.190 nan 0.000 0.480 767 G N 3.609 112.426 108.800 0.027 0.000 2.377 767 G HA2 0.618 4.576 3.960 -0.004 0.000 0.299 767 G HA3 0.618 4.576 3.960 -0.004 0.000 0.299 767 G C -0.069 174.661 174.900 -0.284 0.000 1.150 767 G CA 0.070 44.963 45.100 -0.344 0.000 0.847 767 G HN 0.871 nan 8.290 nan 0.000 0.501 768 T N -0.012 114.335 114.554 -0.344 0.000 2.883 768 T HA 0.723 5.070 4.350 -0.004 0.000 0.296 768 T C -3.107 171.404 174.700 -0.315 0.000 1.117 768 T CA -1.930 60.012 62.100 -0.264 0.000 1.006 768 T CB 2.469 71.245 68.868 -0.154 0.000 1.191 768 T HN 0.240 nan 8.240 nan 0.000 0.508 769 P HA 0.175 nan 4.420 nan 0.000 0.269 769 P C -0.128 177.029 177.300 -0.238 0.000 1.215 769 P CA -0.464 62.402 63.100 -0.391 0.000 0.780 769 P CB 0.236 31.535 31.700 -0.669 0.000 0.898 770 M N 2.204 121.686 119.600 -0.197 0.000 2.284 770 M HA 0.206 4.683 4.480 -0.004 0.000 0.351 770 M C 1.238 177.509 176.300 -0.049 0.000 1.443 770 M CA 1.872 57.102 55.300 -0.116 0.000 1.031 770 M CB -0.926 31.616 32.600 -0.097 0.000 1.893 770 M HN 0.753 nan 8.290 nan 0.000 0.456 771 G N 2.319 111.095 108.800 -0.040 0.000 2.175 771 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.244 771 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.244 771 G C 0.250 175.149 174.900 -0.003 0.000 0.982 771 G CA 0.344 45.437 45.100 -0.013 0.000 0.641 771 G HN 0.872 nan 8.290 nan 0.000 0.527 772 S N 1.326 117.021 115.700 -0.008 0.000 2.552 772 S HA 0.403 4.870 4.470 -0.004 0.000 0.289 772 S C 0.151 174.758 174.600 0.012 0.000 1.304 772 S CA 0.010 58.223 58.200 0.022 0.000 1.063 772 S CB 1.038 64.249 63.200 0.018 0.000 0.848 772 S HN 0.147 nan 8.310 nan 0.000 0.499 773 P HA -0.053 nan 4.420 nan 0.000 0.220 773 P C 0.480 177.682 177.300 -0.164 0.000 1.148 773 P CA 1.246 64.276 63.100 -0.116 0.000 0.803 773 P CB -0.088 31.482 31.700 -0.216 0.000 0.782 774 Y N -0.496 119.769 120.300 -0.059 0.000 2.516 774 Y HA -0.004 4.544 4.550 -0.003 0.000 0.291 774 Y C 2.756 178.627 175.900 -0.048 0.000 1.131 774 Y CA 0.517 58.575 58.100 -0.071 0.000 1.281 774 Y CB -0.451 37.924 38.460 -0.140 0.000 1.013 774 Y HN -0.168 nan 8.280 nan 0.000 0.554 775 R N 1.242 121.786 120.500 0.074 0.000 2.088 775 R HA -0.240 4.098 4.340 -0.004 0.000 0.232 775 R C 2.152 178.483 176.300 0.052 0.000 1.136 775 R CA 2.103 58.232 56.100 0.049 0.000 0.926 775 R CB -0.344 29.967 30.300 0.018 0.000 0.837 775 R HN 0.195 nan 8.270 nan 0.000 0.429 776 K N 0.944 121.358 120.400 0.024 0.000 2.063 776 K HA -0.126 4.192 4.320 -0.004 0.000 0.208 776 K C 2.059 178.676 176.600 0.029 0.000 1.048 776 K CA 1.851 58.151 56.287 0.021 0.000 0.928 776 K CB -0.052 32.447 32.500 -0.001 0.000 0.713 776 K HN 0.193 nan 8.250 nan 0.000 0.442 777 K N -0.026 120.384 120.400 0.017 0.000 2.057 777 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 777 K C 2.103 178.758 176.600 0.090 0.000 1.049 777 K CA 1.736 58.043 56.287 0.035 0.000 0.931 777 K CB -0.194 32.304 32.500 -0.004 0.000 0.714 777 K HN 0.184 nan 8.250 nan 0.000 0.440 778 I N 0.763 121.404 120.570 0.118 0.000 2.439 778 I HA -0.215 3.953 4.170 -0.004 0.000 0.251 778 I C 2.122 178.308 176.117 0.114 0.000 1.139 778 I CA 0.990 62.369 61.300 0.131 0.000 1.438 778 I CB -0.404 37.673 38.000 0.130 0.000 1.085 778 I HN 0.188 nan 8.210 nan 0.000 0.427 779 T N 1.395 116.010 114.554 0.101 0.000 2.684 779 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 779 T C 1.918 176.666 174.700 0.080 0.000 1.036 779 T CA 1.546 63.702 62.100 0.094 0.000 1.148 779 T CB -0.221 68.692 68.868 0.075 0.000 0.863 779 T HN 0.236 nan 8.240 nan 0.000 0.436 780 I N 0.980 121.590 120.570 0.066 0.000 2.226 780 I HA -0.167 4.001 4.170 -0.004 0.000 0.245 780 I C 2.811 178.964 176.117 0.061 0.000 1.100 780 I CA 1.073 62.406 61.300 0.055 0.000 1.374 780 I CB -0.383 37.642 38.000 0.042 0.000 1.057 780 I HN 0.191 nan 8.210 nan 0.000 0.413 781 A N 0.751 123.614 122.820 0.073 0.000 1.933 781 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 781 A C 2.288 179.913 177.584 0.069 0.000 1.175 781 A CA 1.375 53.453 52.037 0.069 0.000 0.628 781 A CB -0.741 18.310 19.000 0.085 0.000 0.814 781 A HN 0.380 nan 8.150 nan 0.000 0.444 782 I N -0.507 120.117 120.570 0.089 0.000 2.252 782 I HA -0.236 3.931 4.170 -0.004 0.000 0.245 782 I C 2.295 178.471 176.117 0.099 0.000 1.102 782 I CA 1.006 62.371 61.300 0.109 0.000 1.385 782 I CB -0.216 37.882 38.000 0.163 0.000 1.064 782 I HN 0.292 nan 8.210 nan 0.000 0.414 783 L N 0.025 121.297 121.223 0.082 0.000 2.093 783 L HA -0.228 4.109 4.340 -0.004 0.000 0.208 783 L C 2.648 179.551 176.870 0.055 0.000 1.085 783 L CA 1.203 56.083 54.840 0.066 0.000 0.755 783 L CB -0.542 41.549 42.059 0.053 0.000 0.904 783 L HN 0.349 nan 8.230 nan 0.000 0.435 784 Q N 0.600 120.431 119.800 0.051 0.000 2.020 784 Q HA -0.227 4.111 4.340 -0.004 0.000 0.202 784 Q C 2.385 178.411 176.000 0.045 0.000 0.982 784 Q CA 1.699 57.527 55.803 0.042 0.000 0.838 784 Q CB -0.123 28.637 28.738 0.036 0.000 0.899 784 Q HN 0.482 nan 8.270 nan 0.000 0.423 785 L N 0.465 121.718 121.223 0.049 0.000 2.042 785 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 785 L C 2.763 179.675 176.870 0.070 0.000 1.076 785 L CA 1.746 56.616 54.840 0.051 0.000 0.749 785 L CB -0.488 41.597 42.059 0.043 0.000 0.893 785 L HN 0.364 nan 8.230 nan 0.000 0.432 786 Q N 0.428 120.278 119.800 0.083 0.000 2.020 786 Q HA -0.245 4.093 4.340 -0.004 0.000 0.202 786 Q C 2.084 178.124 176.000 0.066 0.000 0.982 786 Q CA 1.814 57.672 55.803 0.092 0.000 0.838 786 Q CB -0.079 28.715 28.738 0.093 0.000 0.899 786 Q HN 0.375 nan 8.270 nan 0.000 0.423 787 E N -0.124 120.106 120.200 0.050 0.000 2.118 787 E HA -0.222 4.125 4.350 -0.004 0.000 0.195 787 E C 1.252 177.872 176.600 0.033 0.000 0.992 787 E CA 1.439 57.860 56.400 0.034 0.000 0.804 787 E CB -0.012 29.706 29.700 0.029 0.000 0.741 787 E HN 0.646 nan 8.360 nan 0.000 0.458 788 E N -1.056 119.167 120.200 0.039 0.000 2.465 788 E HA 0.080 4.428 4.350 -0.004 0.000 0.191 788 E C 0.973 177.601 176.600 0.048 0.000 1.053 788 E CA 0.495 56.917 56.400 0.036 0.000 0.869 788 E CB 0.556 30.276 29.700 0.032 0.000 0.977 788 E HN 0.234 nan 8.360 nan 0.000 0.483 789 G N 1.795 110.632 108.800 0.063 0.000 2.159 789 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.256 789 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.256 789 G C 0.919 175.894 174.900 0.125 0.000 0.977 789 G CA 0.510 45.666 45.100 0.093 0.000 0.652 789 G HN 0.297 nan 8.290 nan 0.000 0.531 790 K N -0.281 120.176 120.400 0.094 0.000 2.062 790 K HA 0.203 4.520 4.320 -0.004 0.000 0.205 790 K C 2.553 179.214 176.600 0.101 0.000 1.051 790 K CA 1.164 57.499 56.287 0.080 0.000 0.941 790 K CB -0.178 32.349 32.500 0.045 0.000 0.719 790 K HN 0.447 nan 8.250 nan 0.000 0.440 791 L N 0.144 121.444 121.223 0.129 0.000 2.083 791 L HA -0.222 4.116 4.340 -0.004 0.000 0.209 791 L C 2.596 179.621 176.870 0.258 0.000 1.083 791 L CA 1.478 56.430 54.840 0.186 0.000 0.752 791 L CB -0.569 41.627 42.059 0.229 0.000 0.899 791 L HN 0.314 nan 8.230 nan 0.000 0.433 792 H N -0.243 118.908 119.070 0.135 0.000 2.423 792 H HA -0.110 4.444 4.556 -0.004 0.000 0.297 792 H C 2.279 177.682 175.328 0.125 0.000 1.075 792 H CA 1.445 57.561 56.048 0.114 0.000 1.342 792 H CB 0.124 29.927 29.762 0.067 0.000 1.395 792 H HN 0.153 nan 8.280 nan 0.000 0.530 793 M N -0.727 118.917 119.600 0.074 0.000 2.175 793 M HA -0.126 4.351 4.480 -0.004 0.000 0.264 793 M C 2.197 178.532 176.300 0.058 0.000 1.063 793 M CA 1.480 56.792 55.300 0.020 0.000 1.119 793 M CB -0.081 32.557 32.600 0.063 0.000 1.377 793 M HN 0.371 nan 8.290 nan 0.000 0.415 794 M N -0.121 119.562 119.600 0.138 0.000 2.117 794 M HA -0.210 4.267 4.480 -0.004 0.000 0.262 794 M C 2.191 178.811 176.300 0.533 0.000 1.065 794 M CA 1.545 57.002 55.300 0.261 0.000 1.114 794 M CB -0.421 32.219 32.600 0.067 0.000 1.361 794 M HN 0.027 nan 8.290 nan 0.000 0.408 795 K N 0.919 121.613 120.400 0.490 0.000 2.032 795 K HA -0.217 4.101 4.320 -0.004 0.000 0.209 795 K C 1.647 178.433 176.600 0.310 0.000 1.048 795 K CA 1.938 58.447 56.287 0.370 0.000 0.927 795 K CB -0.298 32.202 32.500 -0.000 0.000 0.712 795 K HN 0.189 nan 8.250 nan 0.000 0.441 796 E N 0.444 120.678 120.200 0.057 0.000 2.077 796 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 796 E C 1.869 178.534 176.600 0.108 0.000 0.989 796 E CA 1.623 58.039 56.400 0.026 0.000 0.800 796 E CB -0.114 29.511 29.700 -0.126 0.000 0.746 796 E HN 0.399 nan 8.360 nan 0.000 0.452 797 K N -0.816 119.623 120.400 0.064 0.000 2.057 797 K HA -0.172 4.146 4.320 -0.004 0.000 0.207 797 K C 1.376 177.871 176.600 -0.174 0.000 1.049 797 K CA 1.656 57.868 56.287 -0.124 0.000 0.931 797 K CB -0.222 32.117 32.500 -0.268 0.000 0.714 797 K HN 0.240 nan 8.250 nan 0.000 0.440 798 W N -0.674 120.780 121.300 0.257 0.000 3.114 798 W HA 0.157 4.814 4.660 -0.005 0.000 0.279 798 W C 0.157 176.734 176.519 0.097 0.000 1.277 798 W CA -0.766 56.669 57.345 0.151 0.000 1.630 798 W CB 0.460 29.995 29.460 0.126 0.000 1.087 798 W HN 0.027 nan 8.180 nan 0.000 0.637 799 W N 2.681 124.131 121.300 0.251 0.000 2.351 799 W HA 0.453 5.112 4.660 -0.002 0.000 0.320 799 W C 0.213 176.817 176.519 0.141 0.000 0.947 799 W CA -0.817 56.676 57.345 0.247 0.000 1.565 799 W CB 0.346 29.910 29.460 0.173 0.000 1.409 799 W HN -0.357 nan 8.180 nan 0.000 0.399 800 R N 0.000 120.650 120.500 0.249 0.000 2.786 800 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 800 R CA 0.000 56.180 56.100 0.133 0.000 0.921 800 R CB 0.000 30.342 30.300 0.071 0.000 0.687 800 R HN 0.000 nan 8.270 nan 0.000 0.535