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 3nr8_1_B DATA FIRST_RESID 420 DATA SEQUENCE EPDMISVFIG TWNMGSVPPP KNVTSWFTSK GLGKTLDXXX VTIPHDIYVF DATA SEQUENCE GTQENSVGDR EWLDLLRGGL KELTDLDYRP IAMQSLWNIK VAVLVKPEHE DATA SEQUENCE NRISHVSTSS VKTXXXXXXG NKGAVGVSFM FNGTSFGFVN CHLTSGNEKT DATA SEQUENCE ARRNQNYLDI LRLLSLXXXX LNAFDISLRF THLFWFGDLN YRLDMDIQEI DATA SEQUENCE LNYISRKEFE PLLRVDQLNL EREKHKVFLR FSEEEISFPP TYRYERGSRD DATA SEQUENCE TYAWHKQKPT GVRTNVPSWC DRILWKSYPE THIICNSYGC TDDIVTSDHS DATA SEQUENCE PVFGTFEVGV TS 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 420 E HA 0.000 nan 4.350 nan 0.000 0.291 420 E C 0.000 176.657 176.600 0.095 0.000 1.382 420 E CA 0.000 56.444 56.400 0.074 0.000 0.976 420 E CB 0.000 29.736 29.700 0.060 0.000 0.812 421 P HA 0.150 nan 4.420 nan 0.000 0.282 421 P C -0.001 177.374 177.300 0.126 0.000 1.274 421 P CA 0.186 63.365 63.100 0.131 0.000 0.770 421 P CB 1.236 33.038 31.700 0.170 0.000 0.867 422 D N 1.819 122.276 120.400 0.095 0.000 2.224 422 D HA 0.011 4.651 4.640 0.000 0.000 0.205 422 D C 0.253 176.602 176.300 0.082 0.000 0.965 422 D CA 0.995 55.048 54.000 0.089 0.000 0.852 422 D CB 0.351 41.195 40.800 0.072 0.000 0.947 422 D HN 0.413 nan 8.370 nan 0.000 0.494 423 M N 0.308 119.947 119.600 0.064 0.000 2.535 423 M HA 0.438 4.918 4.480 0.000 0.000 0.314 423 M C -0.416 175.879 176.300 -0.008 0.000 1.153 423 M CA -0.767 54.554 55.300 0.036 0.000 0.924 423 M CB 3.203 35.826 32.600 0.039 0.000 1.710 423 M HN -0.152 nan 8.290 nan 0.000 0.451 424 I N -1.104 119.425 120.570 -0.068 0.000 2.656 424 I HA 0.682 4.852 4.170 0.000 0.000 0.292 424 I C -0.762 175.289 176.117 -0.111 0.000 1.144 424 I CA -0.790 60.420 61.300 -0.150 0.000 1.038 424 I CB 2.367 40.099 38.000 -0.447 0.000 1.244 424 I HN 0.698 nan 8.210 nan 0.000 0.420 425 S N 4.555 120.216 115.700 -0.064 0.000 2.499 425 S HA 0.748 5.218 4.470 0.000 0.000 0.279 425 S C -0.327 174.180 174.600 -0.156 0.000 1.219 425 S CA -0.595 57.581 58.200 -0.040 0.000 1.062 425 S CB 1.481 64.749 63.200 0.113 0.000 0.978 425 S HN 0.532 nan 8.310 nan 0.000 0.489 426 V N 3.697 123.470 119.914 -0.235 0.000 2.604 426 V HA 0.519 4.640 4.120 0.000 0.000 0.305 426 V C -0.918 174.889 176.094 -0.478 0.000 1.043 426 V CA -0.844 61.231 62.300 -0.375 0.000 0.888 426 V CB 1.475 33.069 31.823 -0.381 0.000 0.995 426 V HN 0.921 nan 8.190 nan 0.000 0.429 427 F N 5.726 125.182 119.950 -0.824 0.000 2.375 427 F HA 0.709 5.236 4.527 0.000 0.000 0.361 427 F C -0.568 174.811 175.800 -0.701 0.000 1.117 427 F CA -0.591 56.908 58.000 -0.835 0.000 1.037 427 F CB 0.945 39.264 39.000 -1.134 0.000 1.192 427 F HN 0.321 nan 8.300 nan 0.000 0.452 428 I N 5.768 125.761 120.570 -0.961 0.000 2.312 428 I HA 0.476 4.647 4.170 0.000 0.000 0.290 428 I C 0.409 175.926 176.117 -0.999 0.000 1.008 428 I CA -0.225 60.506 61.300 -0.948 0.000 1.226 428 I CB 1.318 38.850 38.000 -0.779 0.000 1.371 428 I HN 0.688 nan 8.210 nan 0.000 0.468 429 G N 3.216 111.597 108.800 -0.698 0.000 2.530 429 G HA2 0.599 4.559 3.960 0.000 0.000 0.316 429 G HA3 0.599 4.559 3.960 0.000 0.000 0.316 429 G C -0.963 174.319 174.900 0.637 0.000 1.298 429 G CA -0.458 44.635 45.100 -0.011 0.000 0.948 429 G HN 0.425 nan 8.290 nan 0.000 0.486 430 T N 0.992 116.063 114.554 0.861 0.000 2.848 430 T HA 0.620 4.971 4.350 0.000 0.000 0.285 430 T C -2.004 173.137 174.700 0.734 0.000 0.995 430 T CA -0.591 62.001 62.100 0.820 0.000 0.970 430 T CB 1.245 70.516 68.868 0.671 0.000 0.976 430 T HN 0.605 nan 8.240 nan 0.000 0.441 431 W N 5.635 127.126 121.300 0.318 0.000 3.439 431 W HA 0.497 5.157 4.660 0.000 0.000 0.323 431 W C -1.712 174.778 176.519 -0.048 0.000 1.174 431 W CA -1.156 56.180 57.345 -0.015 0.000 1.224 431 W CB 1.238 30.424 29.460 -0.458 0.000 1.348 431 W HN 0.588 nan 8.180 nan 0.000 0.498 432 N N 5.813 124.416 118.700 -0.162 0.000 2.500 432 N HA 0.135 4.875 4.740 0.000 0.000 0.236 432 N C 0.736 175.772 175.510 -0.790 0.000 1.022 432 N CA 0.026 52.752 53.050 -0.541 0.000 0.935 432 N CB 0.704 38.630 38.487 -0.935 0.000 1.147 432 N HN 0.676 nan 8.380 nan 0.000 0.512 433 M N 1.790 120.774 119.600 -1.027 0.000 2.460 433 M HA 0.034 4.514 4.480 0.000 0.000 0.263 433 M C 1.160 177.165 176.300 -0.492 0.000 1.071 433 M CA 0.851 55.421 55.300 -1.218 0.000 1.096 433 M CB -0.071 31.921 32.600 -1.014 0.000 1.408 433 M HN 0.706 nan 8.290 nan 0.000 0.463 434 G N 0.656 109.289 108.800 -0.278 0.000 2.225 434 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 434 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 434 G C 0.417 175.283 174.900 -0.057 0.000 1.060 434 G CA 0.098 45.159 45.100 -0.065 0.000 0.833 434 G HN 0.435 nan 8.290 nan 0.000 0.498 435 S N -4.016 111.627 115.700 -0.096 0.000 3.382 435 S HA -0.179 4.291 4.470 0.000 0.000 0.293 435 S C 0.630 175.197 174.600 -0.055 0.000 1.262 435 S CA 1.662 59.826 58.200 -0.060 0.000 0.969 435 S CB -2.207 60.981 63.200 -0.019 0.000 1.136 435 S HN 2.384 nan 8.310 nan 0.000 0.635 436 V N -3.062 116.803 119.914 -0.082 0.000 3.007 436 V HA 0.892 5.012 4.120 0.000 0.000 0.311 436 V C -2.838 173.216 176.094 -0.066 0.000 1.120 436 V CA -2.732 59.539 62.300 -0.048 0.000 0.980 436 V CB 1.695 33.510 31.823 -0.014 0.000 1.033 436 V HN -0.084 nan 8.190 nan 0.000 0.429 437 P HA 0.385 nan 4.420 nan 0.000 0.272 437 P C -2.640 174.688 177.300 0.045 0.000 1.240 437 P CA -1.005 62.101 63.100 0.010 0.000 0.791 437 P CB -0.227 31.497 31.700 0.040 0.000 0.978 438 P HA 0.298 nan 4.420 nan 0.000 0.277 438 P C -2.446 174.964 177.300 0.184 0.000 1.271 438 P CA -1.337 61.915 63.100 0.254 0.000 0.795 438 P CB -0.845 31.068 31.700 0.354 0.000 1.101 439 P HA 0.242 nan 4.420 nan 0.000 0.282 439 P C 0.889 178.220 177.300 0.052 0.000 1.287 439 P CA -0.545 62.607 63.100 0.086 0.000 0.792 439 P CB 1.049 32.781 31.700 0.054 0.000 1.163 440 K N -0.224 120.189 120.400 0.022 0.000 2.032 440 K HA -0.162 4.158 4.320 0.000 0.000 0.209 440 K C 0.642 177.226 176.600 -0.027 0.000 1.048 440 K CA 1.317 57.605 56.287 0.001 0.000 0.927 440 K CB -0.185 32.312 32.500 -0.005 0.000 0.712 440 K HN 0.328 nan 8.250 nan 0.000 0.441 441 N N -0.008 118.665 118.700 -0.045 0.000 2.408 441 N HA 0.109 4.849 4.740 0.000 0.000 0.280 441 N C -0.832 174.598 175.510 -0.134 0.000 1.002 441 N CA -0.497 52.501 53.050 -0.087 0.000 0.907 441 N CB 1.963 40.407 38.487 -0.072 0.000 1.161 441 N HN 0.022 nan 8.380 nan 0.000 0.488 442 V N 0.701 120.477 119.914 -0.231 0.000 2.872 442 V HA 0.267 4.387 4.120 0.000 0.000 0.367 442 V C 0.873 176.685 176.094 -0.471 0.000 1.343 442 V CA -0.318 61.791 62.300 -0.319 0.000 1.219 442 V CB -0.326 31.315 31.823 -0.304 0.000 1.308 442 V HN 0.519 nan 8.190 nan 0.000 0.610 443 T N -0.418 113.960 114.554 -0.293 0.000 2.777 443 T HA -0.152 4.198 4.350 0.000 0.000 0.266 443 T C 2.041 176.682 174.700 -0.099 0.000 1.040 443 T CA 2.013 63.989 62.100 -0.207 0.000 1.141 443 T CB -0.264 68.543 68.868 -0.102 0.000 0.868 443 T HN 0.561 nan 8.240 nan 0.000 0.444 444 S N 0.505 116.165 115.700 -0.066 0.000 2.365 444 S HA -0.164 4.306 4.470 0.000 0.000 0.225 444 S C 1.544 176.193 174.600 0.083 0.000 1.039 444 S CA 1.364 59.556 58.200 -0.012 0.000 1.033 444 S CB -0.546 62.648 63.200 -0.010 0.000 0.887 444 S HN 0.649 nan 8.310 nan 0.000 0.447 445 W N 2.021 123.280 121.300 -0.068 0.000 2.333 445 W HA -0.093 4.567 4.660 0.000 0.000 0.316 445 W C 1.658 178.409 176.519 0.387 0.000 1.215 445 W CA 0.814 58.261 57.345 0.169 0.000 1.278 445 W CB -0.954 28.554 29.460 0.080 0.000 1.154 445 W HN 0.230 nan 8.180 nan 0.000 0.486 446 F N 0.436 120.397 119.950 0.018 0.000 2.202 446 F HA -0.129 4.398 4.527 0.000 0.000 0.301 446 F C 2.382 178.008 175.800 -0.289 0.000 1.082 446 F CA 1.936 59.699 58.000 -0.394 0.000 1.313 446 F CB -1.775 37.039 39.000 -0.311 0.000 1.024 446 F HN -0.000 nan 8.300 nan 0.000 0.495 447 T N -4.869 109.720 114.554 0.058 0.000 3.129 447 T HA 0.222 4.572 4.350 0.000 0.000 0.267 447 T C 0.642 175.245 174.700 -0.161 0.000 1.018 447 T CA 0.345 62.439 62.100 -0.010 0.000 0.903 447 T CB -0.145 68.709 68.868 -0.024 0.000 1.067 447 T HN 0.001 nan 8.240 nan 0.000 0.549 448 S N 1.058 116.495 115.700 -0.439 0.000 3.682 448 S HA -0.142 4.328 4.470 0.000 0.000 0.354 448 S C -0.096 173.970 174.600 -0.890 0.000 1.034 448 S CA 0.489 57.838 58.200 -1.419 0.000 1.084 448 S CB -1.457 61.290 63.200 -0.755 0.000 0.903 448 S HN 0.736 nan 8.310 nan 0.000 0.470 449 K N 0.473 120.590 120.400 -0.471 0.000 2.159 449 K HA 0.663 4.983 4.320 0.000 0.000 0.266 449 K C 0.876 177.508 176.600 0.053 0.000 0.975 449 K CA 0.027 56.237 56.287 -0.127 0.000 0.865 449 K CB 1.792 34.250 32.500 -0.069 0.000 1.087 449 K HN 0.377 nan 8.250 nan 0.000 0.446 450 G N 1.783 110.654 108.800 0.118 0.000 2.181 450 G HA2 -0.027 3.933 3.960 0.000 0.000 0.098 450 G HA3 -0.027 3.933 3.960 0.000 0.000 0.098 450 G C -1.628 173.370 174.900 0.164 0.000 1.237 450 G CA -0.932 44.262 45.100 0.156 0.000 1.238 450 G HN 0.384 nan 8.290 nan 0.000 0.468 451 L N 0.895 122.210 121.223 0.154 0.000 2.370 451 L HA 0.788 5.128 4.340 0.000 0.000 0.266 451 L C 0.833 177.759 176.870 0.092 0.000 1.002 451 L CA -0.143 54.790 54.840 0.155 0.000 0.818 451 L CB 1.498 43.672 42.059 0.191 0.000 1.325 451 L HN 2.276 nan 8.230 nan 0.000 0.418 452 G N 1.311 110.232 108.800 0.201 0.000 2.342 452 G HA2 -0.159 3.802 3.960 0.000 0.000 0.220 452 G HA3 -0.159 3.802 3.960 0.000 0.000 0.220 452 G C -1.026 173.990 174.900 0.194 0.000 1.243 452 G CA -0.675 44.562 45.100 0.228 0.000 1.083 452 G HN 0.649 nan 8.290 nan 0.000 0.500 453 K N 1.609 122.119 120.400 0.183 0.000 2.228 453 K HA 0.490 4.810 4.320 0.000 0.000 0.284 453 K C 0.768 177.504 176.600 0.226 0.000 1.088 453 K CA 0.616 57.013 56.287 0.182 0.000 0.941 453 K CB -0.461 32.150 32.500 0.185 0.000 1.158 453 K HN 0.872 nan 8.250 nan 0.000 0.438 454 T N -0.014 114.666 114.554 0.211 0.000 2.919 454 T HA 0.376 4.726 4.350 0.000 0.000 0.282 454 T C 0.802 175.566 174.700 0.107 0.000 1.020 454 T CA -0.983 61.255 62.100 0.230 0.000 0.994 454 T CB 0.859 69.859 68.868 0.219 0.000 1.180 454 T HN 0.441 nan 8.240 nan 0.000 0.566 455 L N 0.245 121.486 121.223 0.031 0.000 2.728 455 L HA 0.300 4.640 4.340 0.000 0.000 0.238 455 L C 0.186 177.058 176.870 0.003 0.000 1.143 455 L CA -0.552 54.292 54.840 0.008 0.000 0.937 455 L CB -0.185 41.861 42.059 -0.021 0.000 1.225 455 L HN 0.637 nan 8.230 nan 0.000 0.507 461 T N 1.653 116.181 114.554 -0.044 0.000 2.713 461 T HA -0.231 4.119 4.350 0.000 0.000 0.482 461 T C -0.695 173.957 174.700 -0.081 0.000 0.789 461 T CA 1.007 63.069 62.100 -0.064 0.000 2.526 461 T CB -1.284 67.553 68.868 -0.052 0.000 1.658 461 T HN 0.659 nan 8.240 nan 0.000 0.523 462 I N 7.025 127.529 120.570 -0.110 0.000 2.396 462 I HA 0.567 4.737 4.170 0.000 0.000 0.292 462 I C -1.781 174.215 176.117 -0.201 0.000 0.999 462 I CA -2.143 59.090 61.300 -0.111 0.000 1.310 462 I CB 1.536 39.489 38.000 -0.080 0.000 1.404 462 I HN 0.400 nan 8.210 nan 0.000 0.496 463 P HA 0.241 nan 4.420 nan 0.000 0.275 463 P C -1.091 176.157 177.300 -0.087 0.000 1.228 463 P CA -0.143 62.932 63.100 -0.041 0.000 0.786 463 P CB 0.363 32.162 31.700 0.165 0.000 0.927 464 H N 1.165 120.278 119.070 0.072 0.000 2.562 464 H HA 0.078 4.635 4.556 0.000 0.000 0.352 464 H C 0.921 176.258 175.328 0.014 0.000 1.125 464 H CA 0.106 56.049 56.048 -0.174 0.000 1.379 464 H CB 0.748 30.086 29.762 -0.706 0.000 1.464 464 H HN 0.476 nan 8.280 nan 0.000 0.563 465 D N 1.634 122.111 120.400 0.128 0.000 2.178 465 D HA -0.033 4.607 4.640 0.000 0.000 0.201 465 D C 0.478 176.902 176.300 0.208 0.000 0.980 465 D CA 1.453 55.583 54.000 0.216 0.000 0.842 465 D CB 0.592 41.454 40.800 0.103 0.000 0.948 465 D HN 0.401 nan 8.370 nan 0.000 0.472 466 I N -0.546 119.998 120.570 -0.043 0.000 2.619 466 I HA 0.205 4.375 4.170 0.000 0.000 0.292 466 I C -1.222 174.670 176.117 -0.375 0.000 1.100 466 I CA -0.813 60.414 61.300 -0.121 0.000 1.043 466 I CB 2.277 40.120 38.000 -0.262 0.000 1.239 466 I HN -0.263 nan 8.210 nan 0.000 0.420 467 Y N 4.654 124.731 120.300 -0.372 0.000 2.352 467 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 467 Y C -0.391 175.066 175.900 -0.739 0.000 0.992 467 Y CA -0.870 56.841 58.100 -0.649 0.000 1.100 467 Y CB 2.124 40.037 38.460 -0.912 0.000 1.192 467 Y HN 0.110 nan 8.280 nan 0.000 0.458 468 V N 4.996 124.465 119.914 -0.740 0.000 2.447 468 V HA 0.358 4.478 4.120 0.000 0.000 0.292 468 V C -1.181 174.583 176.094 -0.549 0.000 1.021 468 V CA -0.991 60.934 62.300 -0.625 0.000 0.850 468 V CB 0.870 32.218 31.823 -0.792 0.000 1.005 468 V HN 0.472 nan 8.190 nan 0.000 0.426 469 F N 2.735 122.759 119.950 0.122 0.000 2.402 469 F HA 0.762 5.290 4.527 0.000 0.000 0.355 469 F C 0.847 177.006 175.800 0.598 0.000 1.123 469 F CA -0.676 57.527 58.000 0.337 0.000 1.021 469 F CB 2.045 41.250 39.000 0.341 0.000 1.160 469 F HN 0.528 nan 8.300 nan 0.000 0.451 470 G N 1.339 110.655 108.800 0.861 0.000 2.379 470 G HA2 0.644 4.604 3.960 0.000 0.000 0.327 470 G HA3 0.644 4.604 3.960 0.000 0.000 0.327 470 G C -0.859 174.438 174.900 0.662 0.000 1.145 470 G CA -0.603 44.976 45.100 0.798 0.000 0.905 470 G HN 0.653 nan 8.290 nan 0.000 0.466 471 T N -0.584 114.179 114.554 0.349 0.000 2.868 471 T HA 0.550 4.900 4.350 0.000 0.000 0.306 471 T C 0.080 174.755 174.700 -0.042 0.000 1.224 471 T CA -0.734 61.451 62.100 0.141 0.000 1.012 471 T CB 2.401 71.275 68.868 0.010 0.000 1.221 471 T HN 0.298 nan 8.240 nan 0.000 0.499 472 Q N -0.080 119.625 119.800 -0.159 0.000 2.471 472 Q HA 0.338 4.679 4.340 0.000 0.000 0.259 472 Q C 0.356 176.280 176.000 -0.127 0.000 0.850 472 Q CA 0.336 56.023 55.803 -0.194 0.000 0.981 472 Q CB 0.877 29.324 28.738 -0.485 0.000 1.180 472 Q HN 0.820 nan 8.270 nan 0.000 0.571 473 E N 1.000 121.076 120.200 -0.207 0.000 3.896 473 E HA 0.176 4.526 4.350 0.000 0.000 0.217 473 E C -0.923 175.556 176.600 -0.202 0.000 1.150 473 E CA -0.309 56.015 56.400 -0.126 0.000 1.338 473 E CB 0.371 30.022 29.700 -0.082 0.000 1.242 473 E HN 0.029 nan 8.360 nan 0.000 0.435 474 N N 0.992 119.549 118.700 -0.238 0.000 2.415 474 N HA 0.021 4.761 4.740 0.000 0.000 0.246 474 N C 0.387 175.777 175.510 -0.201 0.000 1.078 474 N CA -0.018 52.849 53.050 -0.305 0.000 0.942 474 N CB 0.948 39.136 38.487 -0.498 0.000 1.140 474 N HN 0.005 nan 8.380 nan 0.000 0.501 475 S N 1.254 116.870 115.700 -0.140 0.000 2.548 475 S HA 0.087 4.558 4.470 0.000 0.000 0.215 475 S C 0.782 175.361 174.600 -0.036 0.000 0.976 475 S CA -0.459 57.701 58.200 -0.067 0.000 0.908 475 S CB 0.107 63.279 63.200 -0.047 0.000 0.781 475 S HN 0.268 nan 8.310 nan 0.000 0.519 476 V N 2.827 122.715 119.914 -0.042 0.000 2.637 476 V HA 0.436 4.556 4.120 0.000 0.000 0.296 476 V C 1.352 177.476 176.094 0.049 0.000 1.046 476 V CA -0.367 61.957 62.300 0.039 0.000 1.066 476 V CB 0.272 32.175 31.823 0.134 0.000 0.968 476 V HN 0.459 nan 8.190 nan 0.000 0.483 477 G N 2.474 111.323 108.800 0.081 0.000 2.614 477 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 477 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 477 G C 0.494 175.483 174.900 0.149 0.000 1.240 477 G CA -0.276 44.875 45.100 0.085 0.000 0.842 477 G HN 0.799 nan 8.290 nan 0.000 0.584 478 D N 1.071 121.547 120.400 0.127 0.000 2.144 478 D HA -0.053 4.587 4.640 0.000 0.000 0.200 478 D C 2.885 179.322 176.300 0.227 0.000 0.978 478 D CA 1.644 55.761 54.000 0.193 0.000 0.833 478 D CB 0.061 40.934 40.800 0.121 0.000 0.961 478 D HN 0.501 nan 8.370 nan 0.000 0.470 479 R N 1.052 121.638 120.500 0.144 0.000 2.090 479 R HA 0.059 4.399 4.340 0.000 0.000 0.219 479 R C 2.093 178.454 176.300 0.101 0.000 1.100 479 R CA 1.133 57.296 56.100 0.105 0.000 0.991 479 R CB -1.224 29.115 30.300 0.065 0.000 0.893 479 R HN 0.229 nan 8.270 nan 0.000 0.443 480 E N -0.705 119.564 120.200 0.114 0.000 2.065 480 E HA -0.265 4.085 4.350 0.000 0.000 0.201 480 E C 1.918 178.611 176.600 0.155 0.000 1.016 480 E CA 1.775 58.243 56.400 0.114 0.000 0.818 480 E CB -0.272 29.502 29.700 0.123 0.000 0.749 480 E HN 0.761 nan 8.360 nan 0.000 0.453 481 W N 1.144 122.461 121.300 0.028 0.000 2.381 481 W HA -0.164 4.496 4.660 0.000 0.000 0.301 481 W C 2.043 178.581 176.519 0.032 0.000 1.205 481 W CA 1.014 58.381 57.345 0.037 0.000 1.285 481 W CB -0.473 29.017 29.460 0.049 0.000 1.133 481 W HN 0.086 nan 8.180 nan 0.000 0.521 482 L N 1.130 122.307 121.223 -0.076 0.000 2.201 482 L HA -0.131 4.209 4.340 0.000 0.000 0.212 482 L C 1.781 178.522 176.870 -0.214 0.000 1.105 482 L CA 2.306 56.980 54.840 -0.276 0.000 0.775 482 L CB -1.076 40.940 42.059 -0.071 0.000 0.913 482 L HN -0.165 nan 8.230 nan 0.000 0.440 483 D N -0.432 119.906 120.400 -0.103 0.000 2.092 483 D HA -0.225 4.415 4.640 0.000 0.000 0.193 483 D C 2.271 178.503 176.300 -0.114 0.000 0.994 483 D CA 1.745 55.698 54.000 -0.079 0.000 0.828 483 D CB -0.234 40.551 40.800 -0.025 0.000 0.963 483 D HN 0.339 nan 8.370 nan 0.000 0.450 484 L N 0.027 121.173 121.223 -0.128 0.000 2.012 484 L HA -0.177 4.163 4.340 0.000 0.000 0.210 484 L C 2.550 179.315 176.870 -0.175 0.000 1.073 484 L CA 0.730 55.503 54.840 -0.112 0.000 0.748 484 L CB -0.446 41.577 42.059 -0.061 0.000 0.891 484 L HN 0.116 nan 8.230 nan 0.000 0.431 485 L N -0.677 120.331 121.223 -0.357 0.000 1.990 485 L HA -0.280 4.060 4.340 0.000 0.000 0.213 485 L C 2.880 179.563 176.870 -0.310 0.000 1.072 485 L CA 1.456 56.028 54.840 -0.447 0.000 0.755 485 L CB -0.621 41.028 42.059 -0.683 0.000 0.889 485 L HN 0.268 nan 8.230 nan 0.000 0.432 486 R N 0.041 120.402 120.500 -0.232 0.000 2.083 486 R HA -0.164 4.176 4.340 0.000 0.000 0.237 486 R C 2.170 178.401 176.300 -0.115 0.000 1.137 486 R CA 1.728 57.739 56.100 -0.148 0.000 0.951 486 R CB -0.460 29.781 30.300 -0.098 0.000 0.851 486 R HN 0.450 nan 8.270 nan 0.000 0.434 487 G N -1.316 107.428 108.800 -0.094 0.000 2.551 487 G HA2 -0.096 3.865 3.960 0.000 0.000 0.216 487 G HA3 -0.096 3.865 3.960 0.000 0.000 0.216 487 G C 1.350 176.224 174.900 -0.043 0.000 1.137 487 G CA 0.507 45.572 45.100 -0.058 0.000 0.798 487 G HN 0.490 nan 8.290 nan 0.000 0.536 488 G N 0.970 109.752 108.800 -0.029 0.000 2.422 488 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 488 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 488 G C 1.686 176.617 174.900 0.053 0.000 1.140 488 G CA 0.450 45.603 45.100 0.089 0.000 0.775 488 G HN 0.419 nan 8.290 nan 0.000 0.545 489 L N -0.353 120.760 121.223 -0.182 0.000 2.240 489 L HA 0.133 4.473 4.340 0.000 0.000 0.211 489 L C 2.631 179.425 176.870 -0.127 0.000 1.106 489 L CA 0.808 55.429 54.840 -0.365 0.000 0.793 489 L CB -0.113 41.531 42.059 -0.692 0.000 0.927 489 L HN 0.124 nan 8.230 nan 0.000 0.446 490 K N 0.509 120.872 120.400 -0.063 0.000 2.031 490 K HA -0.134 4.186 4.320 0.000 0.000 0.205 490 K C 2.025 178.610 176.600 -0.025 0.000 1.049 490 K CA 1.256 57.529 56.287 -0.023 0.000 0.939 490 K CB -0.049 32.435 32.500 -0.026 0.000 0.717 490 K HN 0.025 nan 8.250 nan 0.000 0.438 491 E N 0.183 120.368 120.200 -0.026 0.000 2.118 491 E HA -0.182 4.168 4.350 0.000 0.000 0.195 491 E C 1.872 178.459 176.600 -0.020 0.000 0.992 491 E CA 1.024 57.412 56.400 -0.021 0.000 0.804 491 E CB -0.137 29.553 29.700 -0.017 0.000 0.741 491 E HN 0.219 nan 8.360 nan 0.000 0.458 492 L N 0.293 121.502 121.223 -0.024 0.000 2.084 492 L HA -0.085 4.255 4.340 0.000 0.000 0.202 492 L C 2.479 179.331 176.870 -0.029 0.000 1.074 492 L CA 2.201 57.026 54.840 -0.026 0.000 0.757 492 L CB -0.643 41.400 42.059 -0.027 0.000 0.918 492 L HN 0.167 nan 8.230 nan 0.000 0.444 493 T N -5.541 108.998 114.554 -0.023 0.000 3.039 493 T HA 0.090 4.440 4.350 0.000 0.000 0.250 493 T C 0.987 175.686 174.700 -0.001 0.000 1.052 493 T CA 0.620 62.727 62.100 0.011 0.000 1.125 493 T CB -0.004 68.936 68.868 0.119 0.000 0.908 493 T HN 0.306 nan 8.240 nan 0.000 0.473 494 D N -0.525 119.870 120.400 -0.008 0.000 3.091 494 D HA -0.094 4.547 4.640 0.000 0.000 0.216 494 D C -1.254 175.024 176.300 -0.038 0.000 1.129 494 D CA 0.304 54.290 54.000 -0.023 0.000 0.913 494 D CB -1.546 39.237 40.800 -0.028 0.000 1.101 494 D HN 0.390 nan 8.370 nan 0.000 0.426 495 L N 0.831 122.036 121.223 -0.030 0.000 2.362 495 L HA 0.420 4.760 4.340 0.000 0.000 0.271 495 L C -0.135 176.690 176.870 -0.075 0.000 1.002 495 L CA -0.667 54.111 54.840 -0.103 0.000 0.818 495 L CB 1.760 43.680 42.059 -0.232 0.000 1.298 495 L HN -0.121 nan 8.230 nan 0.000 0.420 496 D N 2.760 123.090 120.400 -0.117 0.000 2.551 496 D HA 0.079 4.719 4.640 0.000 0.000 0.223 496 D C -0.420 175.814 176.300 -0.109 0.000 1.144 496 D CA 0.093 54.047 54.000 -0.077 0.000 1.025 496 D CB -0.276 40.480 40.800 -0.074 0.000 1.085 496 D HN 0.251 nan 8.370 nan 0.000 0.506 497 Y N 1.746 121.976 120.300 -0.116 0.000 2.717 497 Y HA -0.117 4.433 4.550 0.000 0.000 0.330 497 Y C 1.612 177.452 175.900 -0.099 0.000 1.217 497 Y CA 0.192 58.226 58.100 -0.110 0.000 1.506 497 Y CB 0.541 38.910 38.460 -0.152 0.000 1.268 497 Y HN 0.160 nan 8.280 nan 0.000 0.561 498 R N 5.311 125.830 120.500 0.031 0.000 2.445 498 R HA 0.525 4.866 4.340 0.000 0.000 0.308 498 R C -3.211 173.084 176.300 -0.008 0.000 0.961 498 R CA -2.311 53.785 56.100 -0.008 0.000 0.862 498 R CB 1.372 31.649 30.300 -0.039 0.000 1.144 498 R HN 0.268 nan 8.270 nan 0.000 0.447 499 P HA 0.069 nan 4.420 nan 0.000 0.276 499 P C 0.326 177.593 177.300 -0.056 0.000 1.243 499 P CA -0.394 62.684 63.100 -0.038 0.000 0.768 499 P CB 0.885 32.567 31.700 -0.030 0.000 0.856 500 I N 1.920 122.429 120.570 -0.100 0.000 2.585 500 I HA 0.125 4.295 4.170 0.000 0.000 0.254 500 I C 1.180 177.244 176.117 -0.089 0.000 1.129 500 I CA 0.794 62.008 61.300 -0.143 0.000 1.455 500 I CB -0.701 37.102 38.000 -0.329 0.000 1.111 500 I HN 0.400 nan 8.210 nan 0.000 0.433 501 A N 0.391 123.178 122.820 -0.056 0.000 2.599 501 A HA 0.691 5.011 4.320 0.000 0.000 0.294 501 A C -0.954 176.666 177.584 0.060 0.000 1.055 501 A CA -0.465 51.580 52.037 0.013 0.000 0.683 501 A CB 2.089 21.111 19.000 0.038 0.000 1.278 501 A HN 0.090 nan 8.150 nan 0.000 0.412 502 M N 1.246 120.901 119.600 0.092 0.000 2.365 502 M HA 0.625 5.105 4.480 0.000 0.000 0.288 502 M C -2.162 174.214 176.300 0.127 0.000 1.152 502 M CA -0.253 55.135 55.300 0.147 0.000 0.948 502 M CB 2.088 34.792 32.600 0.173 0.000 1.729 502 M HN 0.955 nan 8.290 nan 0.000 0.487 503 Q N 2.438 122.320 119.800 0.138 0.000 2.359 503 Q HA 0.767 5.107 4.340 0.000 0.000 0.274 503 Q C -1.787 174.250 176.000 0.063 0.000 1.074 503 Q CA -0.412 55.440 55.803 0.082 0.000 0.810 503 Q CB 2.492 31.271 28.738 0.069 0.000 1.342 503 Q HN 0.754 nan 8.270 nan 0.000 0.427 504 S N 2.667 118.373 115.700 0.010 0.000 2.536 504 S HA 0.833 5.303 4.470 0.000 0.000 0.298 504 S C -1.370 173.176 174.600 -0.090 0.000 1.083 504 S CA -0.801 57.379 58.200 -0.033 0.000 0.995 504 S CB 1.546 64.721 63.200 -0.042 0.000 1.058 504 S HN 0.619 nan 8.310 nan 0.000 0.488 505 L N 3.178 124.351 121.223 -0.084 0.000 2.529 505 L HA 0.496 4.837 4.340 0.000 0.000 0.258 505 L C -0.743 176.113 176.870 -0.023 0.000 1.032 505 L CA -0.084 54.663 54.840 -0.156 0.000 0.899 505 L CB -0.472 41.568 42.059 -0.033 0.000 1.174 505 L HN 1.108 nan 8.230 nan 0.000 0.458 506 W N 1.603 122.895 121.300 -0.014 0.000 2.459 506 W HA -0.440 4.220 4.660 0.000 0.000 0.294 506 W C 1.037 177.531 176.519 -0.042 0.000 1.687 506 W CA 1.635 58.967 57.345 -0.022 0.000 1.733 506 W CB -1.120 28.329 29.460 -0.019 0.000 0.919 506 W HN 0.503 nan 8.180 nan 0.000 0.472 507 N N 0.663 119.499 118.700 0.226 0.000 2.270 507 N HA 0.270 5.010 4.740 0.000 0.000 0.198 507 N C -0.217 175.290 175.510 -0.004 0.000 1.117 507 N CA 0.445 53.528 53.050 0.054 0.000 0.845 507 N CB -0.067 38.440 38.487 0.032 0.000 0.980 507 N HN 0.119 nan 8.380 nan 0.000 0.486 508 I N 1.057 121.663 120.570 0.059 0.000 2.312 508 I HA 0.200 4.371 4.170 0.000 0.000 0.291 508 I C -0.122 175.975 176.117 -0.034 0.000 1.031 508 I CA -0.170 61.147 61.300 0.029 0.000 1.293 508 I CB 0.627 38.690 38.000 0.104 0.000 1.403 508 I HN -0.192 nan 8.210 nan 0.000 0.484 509 K N 5.647 125.989 120.400 -0.096 0.000 2.501 509 K HA 0.727 5.047 4.320 0.000 0.000 0.252 509 K C -1.555 175.052 176.600 0.012 0.000 0.934 509 K CA -0.772 55.433 56.287 -0.137 0.000 0.797 509 K CB 3.381 35.605 32.500 -0.461 0.000 1.270 509 K HN 0.297 nan 8.250 nan 0.000 0.431 510 V N 0.865 120.900 119.914 0.200 0.000 2.962 510 V HA 0.897 5.018 4.120 0.000 0.000 0.313 510 V C -1.679 174.713 176.094 0.496 0.000 1.099 510 V CA -0.453 62.093 62.300 0.410 0.000 0.971 510 V CB 1.968 33.978 31.823 0.311 0.000 1.028 510 V HN 0.963 nan 8.190 nan 0.000 0.430 511 A N 4.379 127.514 122.820 0.526 0.000 2.488 511 A HA 0.827 5.148 4.320 0.000 0.000 0.298 511 A C -1.691 175.972 177.584 0.133 0.000 1.044 511 A CA -0.463 51.768 52.037 0.323 0.000 0.693 511 A CB 2.141 21.289 19.000 0.247 0.000 1.272 511 A HN 1.021 nan 8.150 nan 0.000 0.402 512 V N 3.398 123.316 119.914 0.008 0.000 2.376 512 V HA 0.473 4.593 4.120 0.000 0.000 0.287 512 V C -0.852 175.160 176.094 -0.136 0.000 1.015 512 V CA -0.168 62.043 62.300 -0.148 0.000 0.834 512 V CB 0.915 32.606 31.823 -0.219 0.000 1.001 512 V HN 0.765 nan 8.190 nan 0.000 0.428 513 L N 5.517 126.672 121.223 -0.115 0.000 2.322 513 L HA 0.831 5.171 4.340 0.000 0.000 0.269 513 L C -0.286 176.630 176.870 0.078 0.000 1.012 513 L CA -0.591 54.237 54.840 -0.019 0.000 0.815 513 L CB 2.077 44.131 42.059 -0.009 0.000 1.295 513 L HN 0.342 nan 8.230 nan 0.000 0.438 514 V N 0.191 120.236 119.914 0.219 0.000 3.048 514 V HA 0.315 4.435 4.120 0.000 0.000 0.303 514 V C -0.541 175.616 176.094 0.104 0.000 1.214 514 V CA -1.225 61.212 62.300 0.228 0.000 0.984 514 V CB 2.563 34.436 31.823 0.084 0.000 1.054 514 V HN 0.599 nan 8.190 nan 0.000 0.430 515 K N 4.243 124.619 120.400 -0.039 0.000 2.448 515 K HA 0.119 4.440 4.320 0.000 0.000 0.278 515 K C -1.625 174.779 176.600 -0.328 0.000 1.009 515 K CA -1.035 54.953 56.287 -0.497 0.000 0.995 515 K CB 0.913 33.105 32.500 -0.513 0.000 0.917 515 K HN 0.357 nan 8.250 nan 0.000 0.481 516 P HA -0.308 nan 4.420 nan 0.000 0.217 516 P C 0.849 178.047 177.300 -0.170 0.000 1.162 516 P CA 1.747 64.719 63.100 -0.214 0.000 0.901 516 P CB 0.046 31.620 31.700 -0.210 0.000 0.793 517 E N -1.555 118.502 120.200 -0.237 0.000 2.171 517 E HA -0.260 4.090 4.350 0.000 0.000 0.197 517 E C 1.357 177.921 176.600 -0.059 0.000 0.997 517 E CA 1.329 57.621 56.400 -0.181 0.000 0.810 517 E CB -1.035 28.516 29.700 -0.247 0.000 0.738 517 E HN 0.395 nan 8.360 nan 0.000 0.467 518 H N 0.477 119.542 119.070 -0.008 0.000 2.547 518 H HA 0.104 4.660 4.556 0.000 0.000 0.266 518 H C 1.636 176.941 175.328 -0.040 0.000 0.988 518 H CA 0.872 56.940 56.048 0.033 0.000 1.147 518 H CB -0.039 29.866 29.762 0.238 0.000 1.365 518 H HN 0.479 nan 8.280 nan 0.000 0.589 519 E N 1.494 121.721 120.200 0.045 0.000 2.048 519 E HA -0.209 4.142 4.350 0.000 0.000 0.202 519 E C 0.513 177.094 176.600 -0.031 0.000 1.021 519 E CA 1.338 57.733 56.400 -0.009 0.000 0.825 519 E CB 0.121 29.802 29.700 -0.033 0.000 0.756 519 E HN 0.259 nan 8.360 nan 0.000 0.454 520 N N 0.339 119.017 118.700 -0.037 0.000 2.416 520 N HA 0.028 4.768 4.740 0.000 0.000 0.215 520 N C 0.426 175.884 175.510 -0.086 0.000 1.208 520 N CA 0.324 53.345 53.050 -0.048 0.000 0.834 520 N CB 0.220 38.686 38.487 -0.034 0.000 1.072 520 N HN 0.227 nan 8.380 nan 0.000 0.472 521 R N -0.490 119.913 120.500 -0.162 0.000 2.344 521 R HA 0.243 4.583 4.340 0.000 0.000 0.209 521 R C -0.075 176.079 176.300 -0.243 0.000 0.886 521 R CA -0.167 55.739 56.100 -0.322 0.000 1.040 521 R CB 0.804 30.649 30.300 -0.758 0.000 1.114 521 R HN 0.058 nan 8.270 nan 0.000 0.547 522 I N 2.223 122.732 120.570 -0.102 0.000 2.441 522 I HA 0.110 4.280 4.170 0.000 0.000 0.287 522 I C 0.747 176.925 176.117 0.101 0.000 1.049 522 I CA 0.089 61.430 61.300 0.069 0.000 1.381 522 I CB 0.844 38.846 38.000 0.003 0.000 1.409 522 I HN 0.051 nan 8.210 nan 0.000 0.523 523 S N 4.197 120.030 115.700 0.221 0.000 2.671 523 S HA 0.459 4.930 4.470 0.000 0.000 0.277 523 S C -0.258 174.548 174.600 0.344 0.000 1.165 523 S CA -0.725 57.603 58.200 0.213 0.000 0.822 523 S CB 1.725 65.070 63.200 0.243 0.000 1.150 523 S HN 0.740 nan 8.310 nan 0.000 0.479 524 H N -0.829 118.328 119.070 0.145 0.000 2.557 524 H HA -0.108 4.448 4.556 0.000 0.000 0.319 524 H C -0.433 175.024 175.328 0.214 0.000 1.102 524 H CA 0.749 56.892 56.048 0.159 0.000 1.126 524 H CB -1.893 27.964 29.762 0.158 0.000 1.498 524 H HN 0.505 nan 8.280 nan 0.000 0.411 525 V N 1.106 121.176 119.914 0.260 0.000 2.555 525 V HA 0.248 4.368 4.120 0.000 0.000 0.286 525 V C 0.807 177.028 176.094 0.213 0.000 1.044 525 V CA 0.441 62.903 62.300 0.269 0.000 1.026 525 V CB 1.741 33.658 31.823 0.157 0.000 0.981 525 V HN 0.510 nan 8.190 nan 0.000 0.480 526 S N 3.537 119.380 115.700 0.238 0.000 2.540 526 S HA 0.794 5.264 4.470 0.000 0.000 0.275 526 S C -0.468 174.234 174.600 0.170 0.000 1.123 526 S CA -0.203 58.109 58.200 0.187 0.000 0.907 526 S CB 2.111 65.436 63.200 0.209 0.000 1.081 526 S HN 1.014 nan 8.310 nan 0.000 0.476 527 T N 0.515 115.144 114.554 0.125 0.000 2.924 527 T HA 0.866 5.217 4.350 0.000 0.000 0.291 527 T C -0.305 174.443 174.700 0.081 0.000 1.045 527 T CA -0.767 61.397 62.100 0.106 0.000 1.015 527 T CB 1.612 70.533 68.868 0.087 0.000 1.103 527 T HN 0.736 nan 8.240 nan 0.000 0.496 528 S N -0.104 115.634 115.700 0.062 0.000 2.587 528 S HA 0.770 5.240 4.470 0.000 0.000 0.269 528 S C -1.525 173.084 174.600 0.015 0.000 1.154 528 S CA -0.417 57.806 58.200 0.039 0.000 0.824 528 S CB 1.292 64.521 63.200 0.049 0.000 1.118 528 S HN 1.592 nan 8.310 nan 0.000 0.462 529 S N 0.715 116.417 115.700 0.003 0.000 2.588 529 S HA 0.878 5.349 4.470 0.000 0.000 0.275 529 S C -1.705 172.896 174.600 0.001 0.000 1.130 529 S CA -0.621 57.575 58.200 -0.007 0.000 0.855 529 S CB 1.626 64.811 63.200 -0.025 0.000 1.116 529 S HN 0.828 nan 8.310 nan 0.000 0.472 530 V N 2.302 122.223 119.914 0.010 0.000 2.610 530 V HA 0.424 4.544 4.120 0.000 0.000 0.298 530 V C -0.875 175.254 176.094 0.058 0.000 1.067 530 V CA -0.878 61.439 62.300 0.028 0.000 0.894 530 V CB 1.912 33.747 31.823 0.020 0.000 1.015 530 V HN 1.031 nan 8.190 nan 0.000 0.432 531 K N 2.217 122.664 120.400 0.078 0.000 2.258 531 K HA 0.589 4.909 4.320 0.000 0.000 0.284 531 K C 0.473 177.123 176.600 0.083 0.000 1.051 531 K CA -0.426 55.932 56.287 0.117 0.000 0.923 531 K CB 1.097 33.707 32.500 0.183 0.000 1.046 531 K HN 0.691 nan 8.250 nan 0.000 0.474 540 N N -1.556 116.931 118.700 -0.354 0.000 2.972 540 N HA -0.232 4.508 4.740 0.000 0.000 0.225 540 N C 0.507 175.940 175.510 -0.128 0.000 0.883 540 N CA 2.495 55.333 53.050 -0.354 0.000 1.010 540 N CB -1.674 36.615 38.487 -0.330 0.000 1.052 540 N HN 0.857 nan 8.380 nan 0.000 0.598 541 K N -0.859 119.482 120.400 -0.097 0.000 2.208 541 K HA 0.796 5.116 4.320 0.000 0.000 0.247 541 K C 0.801 177.437 176.600 0.060 0.000 0.953 541 K CA 0.025 56.276 56.287 -0.061 0.000 0.837 541 K CB 1.987 34.394 32.500 -0.155 0.000 1.131 541 K HN 1.048 nan 8.250 nan 0.000 0.431 542 G N -0.070 108.793 108.800 0.105 0.000 2.368 542 G HA2 0.442 4.402 3.960 0.000 0.000 0.269 542 G HA3 0.442 4.402 3.960 0.000 0.000 0.269 542 G C -1.938 173.031 174.900 0.116 0.000 1.291 542 G CA -0.309 44.860 45.100 0.115 0.000 0.903 542 G HN 0.675 nan 8.290 nan 0.000 0.483 543 A N -1.300 121.560 122.820 0.067 0.000 2.435 543 A HA 0.890 5.210 4.320 0.000 0.000 0.304 543 A C -1.085 176.486 177.584 -0.022 0.000 1.064 543 A CA -0.581 51.457 52.037 0.002 0.000 0.727 543 A CB 2.150 21.108 19.000 -0.069 0.000 1.284 543 A HN 1.685 nan 8.150 nan 0.000 0.415 544 V N 0.663 120.547 119.914 -0.051 0.000 2.656 544 V HA 0.829 4.949 4.120 0.000 0.000 0.307 544 V C 0.429 176.490 176.094 -0.056 0.000 1.051 544 V CA 0.152 62.435 62.300 -0.028 0.000 0.893 544 V CB 2.003 33.832 31.823 0.010 0.000 0.999 544 V HN 1.437 nan 8.190 nan 0.000 0.426 545 G N 2.232 111.022 108.800 -0.017 0.000 2.667 545 G HA2 0.736 4.697 3.960 0.000 0.000 0.298 545 G HA3 0.736 4.697 3.960 0.000 0.000 0.298 545 G C -1.399 173.551 174.900 0.083 0.000 1.377 545 G CA -0.449 44.646 45.100 -0.007 0.000 0.964 545 G HN 1.167 nan 8.290 nan 0.000 0.493 546 V N -0.571 119.436 119.914 0.153 0.000 2.876 546 V HA 0.963 5.084 4.120 0.000 0.000 0.312 546 V C -0.268 175.968 176.094 0.237 0.000 1.085 546 V CA -0.240 62.196 62.300 0.226 0.000 0.945 546 V CB 1.603 33.593 31.823 0.279 0.000 1.017 546 V HN 1.546 nan 8.190 nan 0.000 0.428 547 S N 4.154 119.990 115.700 0.227 0.000 2.599 547 S HA 1.018 5.488 4.470 0.000 0.000 0.287 547 S C -0.864 173.981 174.600 0.407 0.000 1.105 547 S CA -0.444 57.816 58.200 0.101 0.000 0.899 547 S CB 1.944 65.095 63.200 -0.083 0.000 1.100 547 S HN 2.228 nan 8.310 nan 0.000 0.482 548 F N -1.933 118.153 119.950 0.227 0.000 2.858 548 F HA 0.659 5.186 4.527 0.000 0.000 0.319 548 F C -1.574 174.438 175.800 0.354 0.000 1.166 548 F CA -1.363 56.801 58.000 0.274 0.000 0.899 548 F CB 1.201 40.338 39.000 0.229 0.000 1.332 548 F HN 0.592 nan 8.300 nan 0.000 0.461 549 M N 2.219 122.114 119.600 0.492 0.000 2.294 549 M HA 0.426 4.907 4.480 0.000 0.000 0.335 549 M C -1.829 174.792 176.300 0.535 0.000 1.079 549 M CA -0.646 54.897 55.300 0.406 0.000 0.982 549 M CB 1.984 34.749 32.600 0.276 0.000 1.651 549 M HN 0.637 nan 8.290 nan 0.000 0.437 550 F N 5.546 125.738 119.950 0.403 0.000 2.332 550 F HA 0.331 4.858 4.527 0.000 0.000 0.368 550 F C 0.563 176.500 175.800 0.229 0.000 1.110 550 F CA 0.037 58.229 58.000 0.321 0.000 1.087 550 F CB 0.007 39.177 39.000 0.282 0.000 1.235 550 F HN 0.759 nan 8.300 nan 0.000 0.470 551 N N 2.642 121.305 118.700 -0.062 0.000 1.518 551 N HA -0.295 4.445 4.740 0.000 0.000 0.146 551 N C 1.430 177.010 175.510 0.115 0.000 0.621 551 N CA 2.096 55.156 53.050 0.018 0.000 1.108 551 N CB -1.326 37.185 38.487 0.041 0.000 1.310 551 N HN 0.699 nan 8.380 nan 0.000 0.457 552 G N -0.499 108.381 108.800 0.133 0.000 2.411 552 G HA2 0.042 4.002 3.960 0.000 0.000 0.213 552 G HA3 0.042 4.002 3.960 0.000 0.000 0.213 552 G C 0.230 175.204 174.900 0.123 0.000 1.166 552 G CA 1.282 46.443 45.100 0.103 0.000 0.802 552 G HN 0.546 nan 8.290 nan 0.000 0.533 553 T N 1.435 116.102 114.554 0.188 0.000 2.930 553 T HA 0.399 4.749 4.350 0.000 0.000 0.306 553 T C 0.508 175.305 174.700 0.163 0.000 1.045 553 T CA 0.221 62.406 62.100 0.142 0.000 1.134 553 T CB 1.211 70.190 68.868 0.184 0.000 0.961 553 T HN 0.368 nan 8.240 nan 0.000 0.545 554 S N 1.948 117.641 115.700 -0.011 0.000 2.549 554 S HA 0.795 5.265 4.470 0.000 0.000 0.297 554 S C -0.989 173.476 174.600 -0.225 0.000 1.115 554 S CA -0.882 57.346 58.200 0.046 0.000 1.059 554 S CB 0.727 64.006 63.200 0.131 0.000 1.046 554 S HN 0.493 nan 8.310 nan 0.000 0.506 555 F N -0.008 119.787 119.950 -0.259 0.000 2.603 555 F HA 0.774 5.301 4.527 0.000 0.000 0.317 555 F C 0.668 175.924 175.800 -0.907 0.000 1.066 555 F CA -0.607 57.086 58.000 -0.511 0.000 0.941 555 F CB 2.743 41.346 39.000 -0.661 0.000 1.291 555 F HN 0.974 nan 8.300 nan 0.000 0.472 556 G N 1.282 109.544 108.800 -0.897 0.000 2.719 556 G HA2 0.650 4.610 3.960 0.000 0.000 0.298 556 G HA3 0.650 4.610 3.960 0.000 0.000 0.298 556 G C -2.109 172.381 174.900 -0.684 0.000 1.433 556 G CA -0.471 43.965 45.100 -1.106 0.000 1.034 556 G HN 0.368 nan 8.290 nan 0.000 0.517 557 F N 2.040 121.963 119.950 -0.044 0.000 2.500 557 F HA 0.426 4.954 4.527 0.000 0.000 0.349 557 F C 0.052 175.791 175.800 -0.102 0.000 1.127 557 F CA -0.922 57.173 58.000 0.158 0.000 0.998 557 F CB 2.479 41.678 39.000 0.332 0.000 1.237 557 F HN 0.223 nan 8.300 nan 0.000 0.439 558 V N 3.788 123.567 119.914 -0.226 0.000 2.407 558 V HA 0.287 4.407 4.120 0.000 0.000 0.278 558 V C -0.245 175.322 176.094 -0.878 0.000 1.037 558 V CA -0.714 61.226 62.300 -0.600 0.000 0.900 558 V CB 1.493 32.598 31.823 -1.198 0.000 0.983 558 V HN 0.796 nan 8.190 nan 0.000 0.459 559 N N 4.571 122.907 118.700 -0.607 0.000 2.372 559 N HA 0.581 5.322 4.740 0.000 0.000 0.285 559 N C -0.810 174.597 175.510 -0.172 0.000 1.008 559 N CA -0.419 52.335 53.050 -0.494 0.000 0.880 559 N CB 1.854 40.223 38.487 -0.196 0.000 1.239 559 N HN 0.848 nan 8.380 nan 0.000 0.484 560 C N 1.239 120.530 119.300 -0.015 0.000 3.080 560 C HA 0.595 5.055 4.460 0.000 0.000 0.307 560 C C -0.640 174.468 174.990 0.197 0.000 1.311 560 C CA -0.902 58.190 59.018 0.124 0.000 1.533 560 C CB 0.992 28.870 27.740 0.229 0.000 1.970 560 C HN 0.889 nan 8.230 nan 0.000 0.467 561 H N 0.523 119.652 119.070 0.099 0.000 2.589 561 H HA 0.738 5.294 4.556 0.000 0.000 0.335 561 H C -1.013 174.357 175.328 0.070 0.000 1.019 561 H CA -0.649 55.440 56.048 0.070 0.000 1.213 561 H CB 0.937 30.719 29.762 0.033 0.000 1.472 561 H HN 0.693 nan 8.280 nan 0.000 0.508 562 L N 2.922 124.322 121.223 0.296 0.000 2.313 562 L HA 0.349 4.690 4.340 0.000 0.000 0.268 562 L C 0.392 177.269 176.870 0.012 0.000 1.010 562 L CA -1.199 53.709 54.840 0.114 0.000 0.814 562 L CB 1.864 43.966 42.059 0.071 0.000 1.304 562 L HN 0.665 nan 8.230 nan 0.000 0.441 563 T N 1.186 115.714 114.554 -0.044 0.000 2.765 563 T HA 0.024 4.374 4.350 0.000 0.000 0.275 563 T C 0.463 175.116 174.700 -0.080 0.000 1.007 563 T CA -0.089 61.968 62.100 -0.072 0.000 1.175 563 T CB -0.148 68.685 68.868 -0.058 0.000 0.993 563 T HN 0.728 nan 8.240 nan 0.000 0.510 564 S N 2.142 117.804 115.700 -0.063 0.000 2.669 564 S HA 0.749 5.219 4.470 0.000 0.000 0.270 564 S C 0.527 175.114 174.600 -0.023 0.000 1.225 564 S CA -0.288 57.889 58.200 -0.039 0.000 0.991 564 S CB 1.271 64.466 63.200 -0.008 0.000 0.987 564 S HN 1.653 nan 8.310 nan 0.000 0.552 565 G N 1.020 109.823 108.800 0.005 0.000 3.434 565 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 565 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 565 G C -0.015 174.903 174.900 0.029 0.000 1.099 565 G CA -0.274 44.842 45.100 0.027 0.000 0.931 565 G HN 0.752 nan 8.290 nan 0.000 0.520 566 N N 0.254 118.986 118.700 0.054 0.000 2.111 566 N HA -0.186 4.554 4.740 0.000 0.000 0.197 566 N C 1.727 177.266 175.510 0.049 0.000 1.011 566 N CA 2.022 55.107 53.050 0.058 0.000 0.880 566 N CB 0.072 38.599 38.487 0.067 0.000 1.031 566 N HN 0.611 nan 8.380 nan 0.000 0.444 567 E N -0.111 120.113 120.200 0.039 0.000 2.437 567 E HA 0.048 4.398 4.350 0.000 0.000 0.189 567 E C -0.086 176.531 176.600 0.029 0.000 1.054 567 E CA 0.300 56.721 56.400 0.036 0.000 0.874 567 E CB 0.449 30.168 29.700 0.032 0.000 1.011 567 E HN 0.271 nan 8.360 nan 0.000 0.474 568 K N 0.948 121.359 120.400 0.018 0.000 2.969 568 K HA 0.178 4.498 4.320 0.000 0.000 0.222 568 K C 0.698 177.298 176.600 0.001 0.000 1.172 568 K CA 0.002 56.291 56.287 0.004 0.000 1.192 568 K CB 0.375 32.866 32.500 -0.015 0.000 1.111 568 K HN -0.045 nan 8.250 nan 0.000 0.457 569 T N -0.191 114.389 114.554 0.043 0.000 2.951 569 T HA -0.074 4.276 4.350 0.000 0.000 0.268 569 T C 1.942 176.707 174.700 0.108 0.000 1.073 569 T CA 1.105 63.267 62.100 0.103 0.000 1.134 569 T CB 0.174 69.129 68.868 0.146 0.000 0.884 569 T HN 0.335 nan 8.240 nan 0.000 0.479 570 A N 2.128 124.989 122.820 0.068 0.000 1.898 570 A HA -0.051 4.270 4.320 0.000 0.000 0.216 570 A C 2.425 180.044 177.584 0.057 0.000 1.181 570 A CA 0.951 53.025 52.037 0.062 0.000 0.620 570 A CB -0.383 18.643 19.000 0.044 0.000 0.819 570 A HN 0.352 nan 8.150 nan 0.000 0.442 571 R N -0.643 119.878 120.500 0.035 0.000 2.092 571 R HA -0.058 4.283 4.340 0.000 0.000 0.231 571 R C 2.448 178.767 176.300 0.032 0.000 1.119 571 R CA 1.302 57.417 56.100 0.026 0.000 0.970 571 R CB -0.290 30.012 30.300 0.004 0.000 0.864 571 R HN 0.493 nan 8.270 nan 0.000 0.440 572 R N 0.666 121.168 120.500 0.002 0.000 2.070 572 R HA -0.093 4.247 4.340 0.000 0.000 0.232 572 R C 2.026 178.412 176.300 0.143 0.000 1.138 572 R CA 1.607 57.701 56.100 -0.009 0.000 0.936 572 R CB -0.447 29.671 30.300 -0.304 0.000 0.839 572 R HN 0.177 nan 8.270 nan 0.000 0.429 573 N N 0.599 119.412 118.700 0.190 0.000 2.133 573 N HA -0.215 4.525 4.740 0.000 0.000 0.193 573 N C 1.783 177.393 175.510 0.165 0.000 1.012 573 N CA 1.273 54.434 53.050 0.185 0.000 0.871 573 N CB -0.259 38.306 38.487 0.130 0.000 1.011 573 N HN 0.243 nan 8.380 nan 0.000 0.435 574 Q N 0.704 120.576 119.800 0.120 0.000 2.020 574 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 574 Q C 1.712 177.781 176.000 0.116 0.000 0.982 574 Q CA 1.046 56.909 55.803 0.100 0.000 0.838 574 Q CB -0.660 28.117 28.738 0.066 0.000 0.899 574 Q HN 0.577 nan 8.270 nan 0.000 0.423 575 N N -0.387 118.385 118.700 0.121 0.000 2.060 575 N HA -0.250 4.491 4.740 0.000 0.000 0.195 575 N C 1.761 177.378 175.510 0.179 0.000 1.028 575 N CA 1.480 54.611 53.050 0.134 0.000 0.861 575 N CB -0.356 38.211 38.487 0.133 0.000 1.029 575 N HN 0.233 nan 8.380 nan 0.000 0.428 576 Y N 1.796 122.146 120.300 0.083 0.000 2.070 576 Y HA -0.205 4.346 4.550 0.000 0.000 0.280 576 Y C 2.079 177.987 175.900 0.013 0.000 1.148 576 Y CA 1.480 59.586 58.100 0.010 0.000 1.125 576 Y CB -0.511 37.852 38.460 -0.163 0.000 0.975 576 Y HN -0.002 nan 8.280 nan 0.000 0.492 577 L N 0.031 121.310 121.223 0.094 0.000 2.042 577 L HA -0.255 4.085 4.340 0.000 0.000 0.210 577 L C 2.205 179.058 176.870 -0.029 0.000 1.076 577 L CA 1.576 56.420 54.840 0.007 0.000 0.749 577 L CB -0.646 41.471 42.059 0.098 0.000 0.893 577 L HN 0.269 nan 8.230 nan 0.000 0.432 578 D N 0.190 120.600 120.400 0.016 0.000 2.097 578 D HA -0.157 4.484 4.640 0.000 0.000 0.195 578 D C 2.288 178.592 176.300 0.007 0.000 0.989 578 D CA 1.385 55.396 54.000 0.019 0.000 0.827 578 D CB -0.102 40.721 40.800 0.040 0.000 0.966 578 D HN 0.324 nan 8.370 nan 0.000 0.456 579 I N 0.379 120.960 120.570 0.019 0.000 2.286 579 I HA -0.224 3.946 4.170 0.000 0.000 0.248 579 I C 2.315 178.427 176.117 -0.010 0.000 1.115 579 I CA 0.354 61.669 61.300 0.025 0.000 1.392 579 I CB -0.037 38.035 38.000 0.119 0.000 1.065 579 I HN -0.016 nan 8.210 nan 0.000 0.418 580 L N 1.115 122.284 121.223 -0.091 0.000 2.093 580 L HA -0.187 4.153 4.340 0.000 0.000 0.208 580 L C 2.888 179.735 176.870 -0.039 0.000 1.085 580 L CA 2.196 56.971 54.840 -0.109 0.000 0.755 580 L CB -0.769 41.060 42.059 -0.384 0.000 0.904 580 L HN 0.159 nan 8.230 nan 0.000 0.435 581 R N -0.522 119.957 120.500 -0.034 0.000 2.057 581 R HA 0.123 4.464 4.340 0.000 0.000 0.224 581 R C 2.011 178.310 176.300 -0.001 0.000 1.136 581 R CA 1.518 57.612 56.100 -0.011 0.000 0.968 581 R CB -1.567 28.729 30.300 -0.007 0.000 0.863 581 R HN 0.472 nan 8.270 nan 0.000 0.433 582 L N 0.567 121.790 121.223 0.000 0.000 2.478 582 L HA 0.204 4.544 4.340 0.000 0.000 0.223 582 L C 0.546 177.422 176.870 0.010 0.000 1.140 582 L CA -0.186 54.658 54.840 0.007 0.000 0.842 582 L CB -0.331 41.735 42.059 0.012 0.000 0.953 582 L HN 0.204 nan 8.230 nan 0.000 0.452 583 L N 1.092 122.318 121.223 0.004 0.000 2.410 583 L HA 0.032 4.372 4.340 0.000 0.000 0.273 583 L C 0.849 177.741 176.870 0.037 0.000 1.144 583 L CA 0.228 55.072 54.840 0.007 0.000 0.863 583 L CB 1.018 43.059 42.059 -0.030 0.000 1.140 583 L HN 0.038 nan 8.230 nan 0.000 0.463 584 S N 5.954 121.682 115.700 0.047 0.000 3.489 584 S HA 0.548 5.018 4.470 0.000 0.000 0.227 584 S C -0.222 174.443 174.600 0.107 0.000 1.360 584 S CA -0.747 57.493 58.200 0.068 0.000 0.934 584 S CB -0.430 62.803 63.200 0.055 0.000 1.410 584 S HN 0.556 nan 8.310 nan 0.000 0.483 591 N N 2.401 121.194 118.700 0.155 0.000 2.216 591 N HA 0.052 4.793 4.740 0.000 0.000 0.183 591 N C 1.212 176.795 175.510 0.121 0.000 1.017 591 N CA 1.512 54.626 53.050 0.107 0.000 0.861 591 N CB -0.361 38.175 38.487 0.082 0.000 0.986 591 N HN 0.540 nan 8.380 nan 0.000 0.428 592 A N -1.279 121.628 122.820 0.146 0.000 2.728 592 A HA 0.414 4.734 4.320 0.000 0.000 0.258 592 A C 0.126 177.557 177.584 -0.256 0.000 1.454 592 A CA -0.394 51.616 52.037 -0.045 0.000 1.146 592 A CB -1.146 17.779 19.000 -0.125 0.000 0.985 592 A HN 0.318 nan 8.150 nan 0.000 0.603 593 F N -1.096 118.838 119.950 -0.026 0.000 2.557 593 F HA 0.176 4.703 4.527 0.000 0.000 0.300 593 F C 0.387 176.168 175.800 -0.033 0.000 0.867 593 F CA 0.113 58.095 58.000 -0.030 0.000 1.085 593 F CB 0.444 39.422 39.000 -0.037 0.000 0.907 593 F HN 0.367 nan 8.300 nan 0.000 0.700 594 D N -0.519 119.966 120.400 0.142 0.000 2.837 594 D HA 0.507 5.147 4.640 0.000 0.000 0.294 594 D C 0.416 176.728 176.300 0.021 0.000 1.158 594 D CA -0.395 53.640 54.000 0.059 0.000 1.073 594 D CB 0.980 41.800 40.800 0.033 0.000 1.419 594 D HN 0.128 nan 8.370 nan 0.000 0.584 595 I N -4.294 116.282 120.570 0.009 0.000 3.486 595 I HA 0.225 4.395 4.170 0.000 0.000 0.263 595 I C 0.670 176.807 176.117 0.033 0.000 1.088 595 I CA -0.042 61.268 61.300 0.017 0.000 1.548 595 I CB 0.216 38.234 38.000 0.030 0.000 1.776 595 I HN 0.311 nan 8.210 nan 0.000 0.397 596 S N 0.440 116.183 115.700 0.072 0.000 2.588 596 S HA 0.520 4.990 4.470 0.000 0.000 0.245 596 S C 0.564 175.189 174.600 0.040 0.000 1.021 596 S CA -0.351 57.926 58.200 0.127 0.000 1.006 596 S CB 0.036 63.378 63.200 0.237 0.000 0.830 596 S HN 0.417 nan 8.310 nan 0.000 0.468 597 L N 0.396 121.629 121.223 0.016 0.000 3.016 597 L HA 0.479 4.819 4.340 0.000 0.000 0.267 597 L C 2.095 178.973 176.870 0.013 0.000 1.182 597 L CA 0.093 55.003 54.840 0.116 0.000 0.997 597 L CB 0.184 42.313 42.059 0.118 0.000 1.354 597 L HN 0.179 nan 8.230 nan 0.000 0.569 598 R N -0.532 119.800 120.500 -0.280 0.000 2.119 598 R HA 0.119 4.459 4.340 0.000 0.000 0.222 598 R C -0.216 175.741 176.300 -0.572 0.000 1.088 598 R CA 0.863 56.612 56.100 -0.585 0.000 0.984 598 R CB 0.040 29.679 30.300 -1.101 0.000 0.884 598 R HN 0.063 nan 8.270 nan 0.000 0.447 599 F N -1.038 118.906 119.950 -0.010 0.000 2.507 599 F HA 0.278 4.805 4.527 0.000 0.000 0.327 599 F C 1.585 177.285 175.800 -0.167 0.000 1.068 599 F CA -0.967 56.973 58.000 -0.101 0.000 0.965 599 F CB 1.237 40.146 39.000 -0.152 0.000 1.192 599 F HN -0.273 nan 8.300 nan 0.000 0.476 600 T N -0.711 113.811 114.554 -0.052 0.000 2.674 600 T HA -0.111 4.239 4.350 0.000 0.000 0.265 600 T C 0.219 174.485 174.700 -0.723 0.000 1.039 600 T CA 1.356 63.276 62.100 -0.300 0.000 1.150 600 T CB -0.329 68.335 68.868 -0.340 0.000 0.864 600 T HN 0.367 nan 8.240 nan 0.000 0.427 601 H N -0.081 118.719 119.070 -0.449 0.000 2.658 601 H HA 0.538 5.094 4.556 0.000 0.000 0.337 601 H C -1.280 173.769 175.328 -0.464 0.000 1.009 601 H CA -0.899 54.832 56.048 -0.528 0.000 1.231 601 H CB 1.796 31.196 29.762 -0.604 0.000 1.508 601 H HN 0.064 nan 8.280 nan 0.000 0.517 602 L N 4.390 125.403 121.223 -0.349 0.000 2.319 602 L HA 0.403 4.744 4.340 0.000 0.000 0.281 602 L C -1.447 175.323 176.870 -0.167 0.000 1.005 602 L CA -0.346 54.395 54.840 -0.166 0.000 0.828 602 L CB 0.310 42.417 42.059 0.080 0.000 1.227 602 L HN 0.311 nan 8.230 nan 0.000 0.415 603 F N 4.480 124.447 119.950 0.028 0.000 2.422 603 F HA 0.489 5.016 4.527 0.000 0.000 0.333 603 F C -0.447 175.712 175.800 0.598 0.000 1.095 603 F CA -0.184 58.029 58.000 0.355 0.000 1.038 603 F CB 1.458 40.623 39.000 0.275 0.000 1.156 603 F HN 0.453 nan 8.300 nan 0.000 0.483 604 W N 6.732 128.483 121.300 0.750 0.000 2.687 604 W HA 0.463 5.123 4.660 0.000 0.000 0.328 604 W C -2.147 174.712 176.519 0.566 0.000 1.012 604 W CA -1.650 55.998 57.345 0.506 0.000 1.262 604 W CB 1.489 31.264 29.460 0.525 0.000 1.331 604 W HN 0.529 nan 8.180 nan 0.000 0.433 605 F N 2.616 122.966 119.950 0.666 0.000 2.692 605 F HA 0.947 5.474 4.527 0.000 0.000 0.320 605 F C 0.287 176.364 175.800 0.461 0.000 1.123 605 F CA -0.702 57.625 58.000 0.544 0.000 0.961 605 F CB 1.191 40.466 39.000 0.458 0.000 1.383 605 F HN 0.641 nan 8.300 nan 0.000 0.483 606 G N 0.291 109.440 108.800 0.582 0.000 2.316 606 G HA2 0.119 4.079 3.960 0.000 0.000 0.349 606 G HA3 0.119 4.079 3.960 0.000 0.000 0.349 606 G C -2.099 172.982 174.900 0.301 0.000 1.274 606 G CA -0.600 44.729 45.100 0.382 0.000 1.018 606 G HN 0.969 nan 8.290 nan 0.000 0.486 607 D N 1.224 121.706 120.400 0.138 0.000 2.517 607 D HA 0.334 4.974 4.640 0.000 0.000 0.220 607 D C 1.961 178.354 176.300 0.154 0.000 1.158 607 D CA -0.349 53.692 54.000 0.068 0.000 0.992 607 D CB -0.165 40.481 40.800 -0.258 0.000 1.058 607 D HN 0.397 nan 8.370 nan 0.000 0.516 608 L N 2.271 123.635 121.223 0.235 0.000 2.362 608 L HA -0.047 4.293 4.340 0.000 0.000 0.219 608 L C 1.403 178.309 176.870 0.061 0.000 1.134 608 L CA 0.228 55.212 54.840 0.239 0.000 0.807 608 L CB -0.459 41.816 42.059 0.359 0.000 0.927 608 L HN 0.555 nan 8.230 nan 0.000 0.447 609 N N -1.048 117.700 118.700 0.081 0.000 2.782 609 N HA -0.228 4.512 4.740 0.000 0.000 0.251 609 N C -0.506 174.955 175.510 -0.081 0.000 1.101 609 N CA 0.378 53.410 53.050 -0.030 0.000 0.764 609 N CB -0.744 37.720 38.487 -0.038 0.000 1.122 609 N HN 0.257 nan 8.380 nan 0.000 0.561 610 Y N 0.828 121.163 120.300 0.059 0.000 2.309 610 Y HA 0.338 4.889 4.550 0.000 0.000 0.327 610 Y C 1.453 177.392 175.900 0.064 0.000 1.172 610 Y CA 0.183 58.313 58.100 0.050 0.000 1.280 610 Y CB 0.714 39.193 38.460 0.031 0.000 1.234 610 Y HN -0.062 nan 8.280 nan 0.000 0.512 611 R N 1.860 122.497 120.500 0.229 0.000 2.867 611 R HA 0.580 4.920 4.340 0.000 0.000 0.227 611 R C -1.150 175.233 176.300 0.138 0.000 1.372 611 R CA -1.176 55.011 56.100 0.146 0.000 1.083 611 R CB 0.417 30.780 30.300 0.105 0.000 1.596 611 R HN 0.630 nan 8.270 nan 0.000 0.522 612 L N 1.401 122.672 121.223 0.080 0.000 2.295 612 L HA 0.289 4.629 4.340 0.000 0.000 0.285 612 L C -0.360 176.540 176.870 0.050 0.000 1.035 612 L CA -0.689 54.193 54.840 0.070 0.000 0.806 612 L CB 1.240 43.314 42.059 0.024 0.000 1.214 612 L HN 0.276 nan 8.230 nan 0.000 0.426 613 D N 4.840 125.272 120.400 0.054 0.000 2.608 613 D HA 0.383 5.023 4.640 0.000 0.000 0.224 613 D C -0.279 176.038 176.300 0.029 0.000 1.123 613 D CA 0.597 54.620 54.000 0.039 0.000 1.030 613 D CB 0.240 41.063 40.800 0.038 0.000 1.093 613 D HN 0.347 nan 8.370 nan 0.000 0.497 614 M N 1.009 120.618 119.600 0.014 0.000 2.603 614 M HA 0.139 4.620 4.480 0.000 0.000 0.275 614 M C -1.677 174.602 176.300 -0.035 0.000 1.226 614 M CA -0.930 54.370 55.300 0.001 0.000 0.870 614 M CB 2.156 34.769 32.600 0.021 0.000 1.716 614 M HN -0.034 nan 8.290 nan 0.000 0.482 615 D N 2.190 122.560 120.400 -0.051 0.000 2.372 615 D HA 0.061 4.701 4.640 0.000 0.000 0.243 615 D C 0.902 177.098 176.300 -0.172 0.000 1.121 615 D CA -0.323 53.621 54.000 -0.093 0.000 0.898 615 D CB 1.175 41.924 40.800 -0.084 0.000 1.202 615 D HN 0.689 nan 8.370 nan 0.000 0.428 616 I N 1.121 121.533 120.570 -0.262 0.000 2.236 616 I HA -0.367 3.803 4.170 0.000 0.000 0.249 616 I C 2.279 178.129 176.117 -0.445 0.000 1.102 616 I CA 1.706 62.722 61.300 -0.473 0.000 1.365 616 I CB -0.231 37.248 38.000 -0.869 0.000 1.051 616 I HN 0.355 nan 8.210 nan 0.000 0.420 617 Q N 0.231 119.829 119.800 -0.336 0.000 1.985 617 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 617 Q C 2.165 178.017 176.000 -0.247 0.000 0.996 617 Q CA 1.978 57.620 55.803 -0.269 0.000 0.851 617 Q CB -0.544 28.079 28.738 -0.191 0.000 0.921 617 Q HN 0.588 nan 8.270 nan 0.000 0.418 618 E N 0.745 120.813 120.200 -0.220 0.000 2.031 618 E HA -0.111 4.239 4.350 0.000 0.000 0.193 618 E C 2.276 178.754 176.600 -0.204 0.000 0.994 618 E CA 0.584 56.823 56.400 -0.268 0.000 0.800 618 E CB -0.483 29.107 29.700 -0.184 0.000 0.752 618 E HN 0.378 nan 8.360 nan 0.000 0.447 619 I N 1.143 121.642 120.570 -0.118 0.000 2.121 619 I HA -0.354 3.816 4.170 0.000 0.000 0.243 619 I C 2.592 178.639 176.117 -0.117 0.000 1.047 619 I CA 1.430 62.679 61.300 -0.085 0.000 1.308 619 I CB -0.500 37.378 38.000 -0.204 0.000 1.015 619 I HN 0.085 nan 8.210 nan 0.000 0.410 620 L N 0.187 121.284 121.223 -0.210 0.000 2.093 620 L HA -0.205 4.135 4.340 0.000 0.000 0.208 620 L C 2.308 179.123 176.870 -0.092 0.000 1.085 620 L CA 1.193 55.936 54.840 -0.162 0.000 0.755 620 L CB -0.688 41.241 42.059 -0.216 0.000 0.904 620 L HN 0.342 nan 8.230 nan 0.000 0.435 621 N N -0.493 118.114 118.700 -0.154 0.000 2.058 621 N HA -0.211 4.530 4.740 0.000 0.000 0.191 621 N C 1.726 177.182 175.510 -0.090 0.000 1.037 621 N CA 1.429 54.379 53.050 -0.166 0.000 0.848 621 N CB -0.597 37.711 38.487 -0.298 0.000 1.021 621 N HN 0.212 nan 8.380 nan 0.000 0.422 622 Y N 1.137 121.408 120.300 -0.049 0.000 2.274 622 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 622 Y C 2.147 178.022 175.900 -0.042 0.000 1.145 622 Y CA 0.206 58.280 58.100 -0.043 0.000 1.203 622 Y CB -0.363 38.092 38.460 -0.009 0.000 0.984 622 Y HN 0.048 nan 8.280 nan 0.000 0.533 623 I N -0.823 119.843 120.570 0.160 0.000 2.252 623 I HA -0.242 3.928 4.170 0.000 0.000 0.245 623 I C 2.531 178.726 176.117 0.130 0.000 1.102 623 I CA 1.819 63.239 61.300 0.201 0.000 1.385 623 I CB -1.562 36.555 38.000 0.196 0.000 1.064 623 I HN 0.257 nan 8.210 nan 0.000 0.414 624 S N 1.098 116.846 115.700 0.079 0.000 2.428 624 S HA -0.111 4.359 4.470 0.000 0.000 0.230 624 S C 2.020 176.632 174.600 0.020 0.000 1.014 624 S CA 0.591 58.827 58.200 0.059 0.000 0.957 624 S CB -0.243 62.979 63.200 0.037 0.000 0.784 624 S HN 0.402 nan 8.310 nan 0.000 0.499 625 R N 0.945 121.445 120.500 -0.001 0.000 2.313 625 R HA 0.254 4.594 4.340 0.000 0.000 0.199 625 R C 0.043 176.281 176.300 -0.103 0.000 0.958 625 R CA 0.175 56.261 56.100 -0.023 0.000 1.047 625 R CB -0.169 30.140 30.300 0.015 0.000 0.955 625 R HN 0.394 nan 8.270 nan 0.000 0.481 626 K N 1.212 121.493 120.400 -0.199 0.000 3.156 626 K HA -0.207 4.114 4.320 0.000 0.000 0.266 626 K C -1.007 175.191 176.600 -0.670 0.000 0.966 626 K CA 0.858 56.820 56.287 -0.542 0.000 0.719 626 K CB -1.149 31.194 32.500 -0.261 0.000 1.333 626 K HN 0.391 nan 8.250 nan 0.000 0.468 627 E N 0.333 120.233 120.200 -0.501 0.000 2.751 627 E HA 0.111 4.461 4.350 0.000 0.000 0.219 627 E C 0.033 176.479 176.600 -0.258 0.000 1.060 627 E CA -0.375 55.840 56.400 -0.308 0.000 0.893 627 E CB 0.251 29.901 29.700 -0.084 0.000 1.300 627 E HN 0.152 nan 8.360 nan 0.000 0.433 628 F N 0.511 120.483 119.950 0.036 0.000 2.456 628 F HA -0.060 4.468 4.527 0.000 0.000 0.298 628 F C 2.339 178.109 175.800 -0.050 0.000 1.104 628 F CA 0.448 58.501 58.000 0.088 0.000 1.435 628 F CB -0.141 38.953 39.000 0.156 0.000 1.078 628 F HN 0.345 nan 8.300 nan 0.000 0.546 629 E N 1.982 122.189 120.200 0.010 0.000 2.038 629 E HA -0.180 4.170 4.350 0.000 0.000 0.195 629 E C -0.597 175.919 176.600 -0.139 0.000 1.000 629 E CA 1.719 58.074 56.400 -0.074 0.000 0.803 629 E CB -1.679 27.971 29.700 -0.082 0.000 0.750 629 E HN 0.127 nan 8.360 nan 0.000 0.448 630 P HA -0.117 nan 4.420 nan 0.000 0.222 630 P C 1.285 178.457 177.300 -0.213 0.000 1.147 630 P CA 1.128 64.019 63.100 -0.348 0.000 0.790 630 P CB -0.066 31.153 31.700 -0.801 0.000 0.780 631 L N -1.574 119.581 121.223 -0.112 0.000 2.209 631 L HA -0.007 4.333 4.340 0.000 0.000 0.207 631 L C 2.513 179.486 176.870 0.171 0.000 1.094 631 L CA 0.713 55.624 54.840 0.120 0.000 0.790 631 L CB -0.659 41.589 42.059 0.315 0.000 0.932 631 L HN -0.084 nan 8.230 nan 0.000 0.447 632 L N -0.555 120.694 121.223 0.042 0.000 2.240 632 L HA -0.073 4.267 4.340 0.000 0.000 0.211 632 L C 2.588 179.410 176.870 -0.079 0.000 1.106 632 L CA 0.637 55.413 54.840 -0.106 0.000 0.793 632 L CB -0.359 41.527 42.059 -0.289 0.000 0.927 632 L HN 0.208 nan 8.230 nan 0.000 0.446 633 R N -0.796 119.667 120.500 -0.061 0.000 2.241 633 R HA -0.065 4.275 4.340 0.000 0.000 0.224 633 R C 1.614 177.896 176.300 -0.030 0.000 1.101 633 R CA 0.818 56.886 56.100 -0.054 0.000 0.995 633 R CB -0.050 30.219 30.300 -0.051 0.000 0.870 633 R HN 0.231 nan 8.270 nan 0.000 0.463 634 V N 0.650 120.564 119.914 -0.000 0.000 3.556 634 V HA -0.035 4.085 4.120 0.000 0.000 0.287 634 V C -0.080 176.040 176.094 0.044 0.000 1.422 634 V CA -0.146 62.168 62.300 0.023 0.000 1.038 634 V CB 0.430 32.277 31.823 0.040 0.000 0.850 634 V HN 0.197 nan 8.190 nan 0.000 0.437 635 D N -0.107 120.328 120.400 0.058 0.000 2.487 635 D HA -0.052 4.588 4.640 0.000 0.000 0.243 635 D C 1.342 177.648 176.300 0.010 0.000 1.154 635 D CA 0.590 54.643 54.000 0.088 0.000 0.876 635 D CB 0.905 41.759 40.800 0.091 0.000 1.161 635 D HN 0.256 nan 8.370 nan 0.000 0.478 636 Q N 1.864 121.693 119.800 0.048 0.000 2.077 636 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 636 Q C 1.746 177.594 176.000 -0.254 0.000 0.989 636 Q CA 1.215 57.020 55.803 0.004 0.000 0.853 636 Q CB -0.203 28.663 28.738 0.212 0.000 0.907 636 Q HN 0.638 nan 8.270 nan 0.000 0.418 637 L N 1.389 122.370 121.223 -0.402 0.000 2.012 637 L HA -0.226 4.114 4.340 0.000 0.000 0.210 637 L C 1.641 178.236 176.870 -0.458 0.000 1.073 637 L CA 1.845 56.241 54.840 -0.740 0.000 0.748 637 L CB -0.777 40.947 42.059 -0.560 0.000 0.891 637 L HN 0.207 nan 8.230 nan 0.000 0.431 638 N N -0.430 118.099 118.700 -0.285 0.000 2.149 638 N HA -0.167 4.573 4.740 0.000 0.000 0.188 638 N C 1.910 177.310 175.510 -0.183 0.000 1.019 638 N CA 1.605 54.521 53.050 -0.223 0.000 0.857 638 N CB -0.343 38.041 38.487 -0.172 0.000 0.997 638 N HN 0.403 nan 8.380 nan 0.000 0.426 639 L N 0.949 122.079 121.223 -0.156 0.000 2.093 639 L HA -0.091 4.249 4.340 0.000 0.000 0.208 639 L C 2.017 178.819 176.870 -0.114 0.000 1.085 639 L CA 0.973 55.750 54.840 -0.104 0.000 0.755 639 L CB -0.216 41.804 42.059 -0.065 0.000 0.904 639 L HN 0.058 nan 8.230 nan 0.000 0.435 640 E N 0.069 120.159 120.200 -0.183 0.000 2.112 640 E HA -0.093 4.258 4.350 0.000 0.000 0.190 640 E C 2.255 178.752 176.600 -0.172 0.000 0.979 640 E CA 0.623 56.923 56.400 -0.167 0.000 0.814 640 E CB -0.073 29.493 29.700 -0.224 0.000 0.762 640 E HN 0.406 nan 8.360 nan 0.000 0.460 641 R N 0.944 121.303 120.500 -0.236 0.000 2.083 641 R HA -0.119 4.221 4.340 0.000 0.000 0.237 641 R C 2.242 178.440 176.300 -0.170 0.000 1.137 641 R CA 1.444 57.406 56.100 -0.229 0.000 0.951 641 R CB -0.154 29.985 30.300 -0.268 0.000 0.851 641 R HN 0.216 nan 8.270 nan 0.000 0.434 642 E N 0.339 120.472 120.200 -0.111 0.000 2.209 642 E HA -0.178 4.172 4.350 0.000 0.000 0.196 642 E C 1.124 177.793 176.600 0.115 0.000 0.993 642 E CA 1.088 57.480 56.400 -0.014 0.000 0.819 642 E CB 0.118 29.797 29.700 -0.034 0.000 0.745 642 E HN 0.242 nan 8.360 nan 0.000 0.477 643 K N 0.066 120.503 120.400 0.062 0.000 2.476 643 K HA 0.037 4.357 4.320 0.000 0.000 0.196 643 K C -0.600 176.097 176.600 0.161 0.000 1.025 643 K CA -0.029 56.308 56.287 0.084 0.000 1.138 643 K CB 0.149 32.658 32.500 0.015 0.000 0.860 643 K HN 0.126 nan 8.250 nan 0.000 0.515 644 H N -0.128 118.902 119.070 -0.066 0.000 2.557 644 H HA -0.196 4.360 4.556 0.000 0.000 0.319 644 H C 0.583 175.875 175.328 -0.061 0.000 1.102 644 H CA 0.798 56.811 56.048 -0.059 0.000 1.126 644 H CB -1.311 28.428 29.762 -0.039 0.000 1.498 644 H HN 0.262 nan 8.280 nan 0.000 0.411 645 K N -0.590 119.809 120.400 -0.002 0.000 2.262 645 K HA 0.246 4.566 4.320 0.000 0.000 0.200 645 K C 0.823 177.355 176.600 -0.112 0.000 1.058 645 K CA 1.093 57.363 56.287 -0.029 0.000 0.974 645 K CB 1.015 33.501 32.500 -0.022 0.000 0.910 645 K HN 0.205 nan 8.250 nan 0.000 0.484 646 V N -2.833 116.945 119.914 -0.228 0.000 3.074 646 V HA 0.436 4.556 4.120 0.000 0.000 0.314 646 V C -0.369 175.420 176.094 -0.507 0.000 1.117 646 V CA -1.028 60.947 62.300 -0.542 0.000 1.014 646 V CB 0.980 32.471 31.823 -0.553 0.000 1.057 646 V HN 0.398 nan 8.190 nan 0.000 0.438 647 F N 0.050 119.300 119.950 -1.166 0.000 3.027 647 F HA -0.197 4.330 4.527 0.000 0.000 0.276 647 F C 0.438 176.098 175.800 -0.233 0.000 0.967 647 F CA 0.457 57.944 58.000 -0.855 0.000 0.929 647 F CB -1.259 37.185 39.000 -0.928 0.000 0.873 647 F HN 0.466 nan 8.300 nan 0.000 0.787 648 L N 1.234 122.463 121.223 0.010 0.000 2.490 648 L HA 0.119 4.459 4.340 0.000 0.000 0.274 648 L C 1.558 178.502 176.870 0.123 0.000 1.201 648 L CA 0.054 54.909 54.840 0.025 0.000 0.869 648 L CB 0.344 42.422 42.059 0.030 0.000 1.123 648 L HN 0.331 nan 8.230 nan 0.000 0.484 649 R N 1.314 121.795 120.500 -0.031 0.000 3.627 649 R HA -0.226 4.114 4.340 0.000 0.000 0.281 649 R C -0.634 175.577 176.300 -0.148 0.000 1.140 649 R CA 0.476 56.521 56.100 -0.093 0.000 0.761 649 R CB -1.812 28.430 30.300 -0.096 0.000 1.181 649 R HN 0.293 nan 8.270 nan 0.000 0.472 650 F N -0.334 119.491 119.950 -0.208 0.000 2.377 650 F HA 0.289 4.816 4.527 0.000 0.000 0.328 650 F C 1.084 176.636 175.800 -0.414 0.000 1.094 650 F CA -0.114 57.732 58.000 -0.256 0.000 1.093 650 F CB 1.592 40.549 39.000 -0.071 0.000 1.214 650 F HN -0.162 nan 8.300 nan 0.000 0.518 651 S N 1.272 116.616 115.700 -0.593 0.000 2.578 651 S HA 0.525 4.995 4.470 0.000 0.000 0.301 651 S C -1.104 172.916 174.600 -0.966 0.000 1.091 651 S CA -0.851 56.828 58.200 -0.868 0.000 1.032 651 S CB 1.965 64.401 63.200 -1.272 0.000 1.064 651 S HN 0.618 nan 8.310 nan 0.000 0.508 652 E N 0.951 120.783 120.200 -0.613 0.000 2.321 652 E HA 0.296 4.646 4.350 0.000 0.000 0.278 652 E C -1.472 175.085 176.600 -0.071 0.000 0.902 652 E CA -0.547 55.687 56.400 -0.277 0.000 0.758 652 E CB 1.464 31.061 29.700 -0.170 0.000 1.213 652 E HN 0.475 nan 8.360 nan 0.000 0.426 653 E N 2.104 122.371 120.200 0.111 0.000 2.398 653 E HA 0.017 4.367 4.350 0.000 0.000 0.263 653 E C -0.900 175.817 176.600 0.195 0.000 1.046 653 E CA 0.316 56.831 56.400 0.193 0.000 0.908 653 E CB 0.676 30.507 29.700 0.219 0.000 0.963 653 E HN 0.359 nan 8.360 nan 0.000 0.431 654 E N 2.889 123.174 120.200 0.142 0.000 2.415 654 E HA 0.043 4.393 4.350 0.000 0.000 0.260 654 E C -0.194 176.466 176.600 0.101 0.000 1.016 654 E CA 0.050 56.492 56.400 0.070 0.000 0.924 654 E CB 0.372 30.094 29.700 0.037 0.000 0.961 654 E HN 0.458 nan 8.360 nan 0.000 0.459 655 I N 2.938 123.469 120.570 -0.065 0.000 2.533 655 I HA -0.070 4.100 4.170 0.000 0.000 0.284 655 I C 0.939 176.920 176.117 -0.225 0.000 1.109 655 I CA 0.502 61.626 61.300 -0.293 0.000 1.412 655 I CB 0.587 38.046 38.000 -0.901 0.000 1.396 655 I HN 0.465 nan 8.210 nan 0.000 0.543 656 S N 5.838 121.512 115.700 -0.042 0.000 2.902 656 S HA 0.331 4.801 4.470 0.000 0.000 0.250 656 S C -0.384 174.355 174.600 0.231 0.000 1.046 656 S CA -0.742 57.550 58.200 0.154 0.000 1.069 656 S CB -0.350 62.981 63.200 0.218 0.000 0.967 656 S HN 0.496 nan 8.310 nan 0.000 0.530 657 F N -0.336 119.516 119.950 -0.164 0.000 2.561 657 F HA 0.911 5.438 4.527 0.000 0.000 0.321 657 F C -3.013 172.495 175.800 -0.487 0.000 1.065 657 F CA -2.972 54.916 58.000 -0.187 0.000 0.934 657 F CB 0.515 39.458 39.000 -0.094 0.000 1.215 657 F HN -0.202 nan 8.300 nan 0.000 0.471 658 P HA 0.171 nan 4.420 nan 0.000 0.270 658 P C -2.731 174.497 177.300 -0.119 0.000 1.223 658 P CA -1.164 61.777 63.100 -0.265 0.000 0.785 658 P CB 0.047 31.921 31.700 0.290 0.000 0.923 659 P HA -0.053 nan 4.420 nan 0.000 0.261 659 P C 1.170 178.364 177.300 -0.177 0.000 1.173 659 P CA 0.828 63.292 63.100 -1.060 0.000 0.760 659 P CB -0.188 30.811 31.700 -1.168 0.000 0.783 660 T N -0.165 114.403 114.554 0.024 0.000 3.129 660 T HA 0.049 4.399 4.350 0.000 0.000 0.251 660 T C 0.091 174.912 174.700 0.201 0.000 1.117 660 T CA 0.470 62.769 62.100 0.331 0.000 1.034 660 T CB -0.470 68.654 68.868 0.426 0.000 0.968 660 T HN 0.334 nan 8.240 nan 0.000 0.526 661 Y N 1.029 121.202 120.300 -0.212 0.000 2.524 661 Y HA 0.597 5.147 4.550 0.000 0.000 0.347 661 Y C -0.739 174.991 175.900 -0.284 0.000 1.005 661 Y CA -1.990 55.901 58.100 -0.348 0.000 1.025 661 Y CB 1.682 39.907 38.460 -0.392 0.000 1.275 661 Y HN -0.045 nan 8.280 nan 0.000 0.460 662 R N 5.187 125.289 120.500 -0.663 0.000 2.310 662 R HA 0.350 4.690 4.340 0.000 0.000 0.324 662 R C -1.690 174.390 176.300 -0.366 0.000 0.955 662 R CA -0.394 55.184 56.100 -0.869 0.000 0.830 662 R CB 0.518 29.994 30.300 -1.373 0.000 1.154 662 R HN 0.758 nan 8.270 nan 0.000 0.458 663 Y N 1.552 121.788 120.300 -0.107 0.000 2.298 663 Y HA 0.131 4.681 4.550 0.000 0.000 0.329 663 Y C 0.745 176.599 175.900 -0.076 0.000 1.293 663 Y CA -0.135 57.895 58.100 -0.117 0.000 1.388 663 Y CB 0.670 39.058 38.460 -0.120 0.000 1.309 663 Y HN 0.541 nan 8.280 nan 0.000 0.544 664 E N 1.019 121.292 120.200 0.122 0.000 2.301 664 E HA 0.250 4.600 4.350 0.000 0.000 0.275 664 E C -0.700 175.939 176.600 0.065 0.000 1.030 664 E CA -0.606 55.830 56.400 0.059 0.000 0.852 664 E CB 0.632 30.351 29.700 0.030 0.000 1.060 664 E HN 0.449 nan 8.360 nan 0.000 0.401 665 R N 1.756 122.286 120.500 0.051 0.000 2.543 665 R HA 0.290 4.630 4.340 0.000 0.000 0.277 665 R C 0.734 177.047 176.300 0.022 0.000 1.074 665 R CA 0.869 56.998 56.100 0.050 0.000 1.076 665 R CB 0.799 31.131 30.300 0.054 0.000 0.993 665 R HN 0.905 nan 8.270 nan 0.000 0.459 666 G N 0.479 109.285 108.800 0.010 0.000 2.232 666 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 666 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 666 G C -0.005 174.879 174.900 -0.027 0.000 0.996 666 G CA 0.199 45.296 45.100 -0.005 0.000 0.626 666 G HN 0.836 nan 8.290 nan 0.000 0.509 667 S N -1.719 113.955 115.700 -0.044 0.000 2.672 667 S HA 0.796 5.266 4.470 0.000 0.000 0.271 667 S C -0.277 174.236 174.600 -0.144 0.000 1.171 667 S CA -0.474 57.680 58.200 -0.077 0.000 0.817 667 S CB 1.602 64.774 63.200 -0.047 0.000 1.150 667 S HN 0.353 nan 8.310 nan 0.000 0.478 668 R N 0.233 120.618 120.500 -0.192 0.000 2.690 668 R HA 0.305 4.645 4.340 0.000 0.000 0.419 668 R C -0.894 175.308 176.300 -0.163 0.000 1.090 668 R CA -0.103 55.784 56.100 -0.356 0.000 1.064 668 R CB -0.072 29.923 30.300 -0.508 0.000 1.391 668 R HN 0.628 nan 8.270 nan 0.000 0.586 669 D N 0.049 120.407 120.400 -0.071 0.000 2.360 669 D HA 0.058 4.698 4.640 0.000 0.000 0.210 669 D C -0.221 176.076 176.300 -0.004 0.000 1.047 669 D CA 0.846 54.834 54.000 -0.019 0.000 0.854 669 D CB 0.911 41.711 40.800 -0.002 0.000 0.936 669 D HN -0.129 nan 8.370 nan 0.000 0.514 670 T N 0.368 114.910 114.554 -0.020 0.000 3.170 670 T HA 0.196 4.546 4.350 0.000 0.000 0.315 670 T C -0.971 173.718 174.700 -0.018 0.000 0.967 670 T CA -0.613 61.499 62.100 0.021 0.000 1.024 670 T CB 0.704 69.601 68.868 0.047 0.000 1.018 670 T HN -0.169 nan 8.240 nan 0.000 0.449 671 Y N 1.595 121.964 120.300 0.116 0.000 2.411 671 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 671 Y C 0.984 176.934 175.900 0.083 0.000 1.186 671 Y CA -0.653 57.452 58.100 0.008 0.000 1.381 671 Y CB 0.614 39.049 38.460 -0.041 0.000 1.273 671 Y HN 0.738 nan 8.280 nan 0.000 0.546 672 A N 5.541 128.427 122.820 0.110 0.000 3.175 672 A HA 0.126 4.446 4.320 0.000 0.000 0.289 672 A C 0.511 178.081 177.584 -0.024 0.000 1.429 672 A CA -0.721 51.310 52.037 -0.010 0.000 1.155 672 A CB -0.947 18.016 19.000 -0.061 0.000 1.169 672 A HN 1.015 nan 8.150 nan 0.000 0.574 673 W N 0.237 121.524 121.300 -0.021 0.000 3.197 673 W HA 0.223 4.883 4.660 0.000 0.000 0.274 673 W C -0.185 176.374 176.519 0.066 0.000 1.297 673 W CA 0.459 57.788 57.345 -0.027 0.000 1.662 673 W CB -0.033 29.407 29.460 -0.034 0.000 1.106 673 W HN 0.726 nan 8.180 nan 0.000 0.663 674 H N 0.661 119.385 119.070 -0.575 0.000 3.068 674 H HA 0.218 4.775 4.556 0.000 0.000 0.231 674 H C -0.889 174.169 175.328 -0.450 0.000 1.339 674 H CA -0.159 55.566 56.048 -0.538 0.000 1.433 674 H CB 0.010 29.216 29.762 -0.926 0.000 2.168 674 H HN -0.121 nan 8.280 nan 0.000 0.623 675 K N 1.893 122.038 120.400 -0.425 0.000 2.205 675 K HA 0.213 4.533 4.320 0.000 0.000 0.279 675 K C 0.239 176.610 176.600 -0.381 0.000 1.027 675 K CA -0.483 55.605 56.287 -0.331 0.000 0.932 675 K CB 2.207 34.588 32.500 -0.199 0.000 1.032 675 K HN 0.466 nan 8.250 nan 0.000 0.466 676 Q N 1.966 121.588 119.800 -0.297 0.000 2.227 676 Q HA 0.301 4.641 4.340 0.000 0.000 0.245 676 Q C -0.927 174.990 176.000 -0.138 0.000 0.926 676 Q CA -0.150 55.520 55.803 -0.223 0.000 0.895 676 Q CB 1.236 29.880 28.738 -0.157 0.000 1.230 676 Q HN 0.397 nan 8.270 nan 0.000 0.450 677 K N 1.520 121.856 120.400 -0.106 0.000 2.587 677 K HA 0.217 4.537 4.320 0.000 0.000 0.276 677 K C -2.278 174.289 176.600 -0.055 0.000 0.956 677 K CA -1.481 54.762 56.287 -0.073 0.000 0.857 677 K CB 1.721 34.179 32.500 -0.071 0.000 1.431 677 K HN 0.264 nan 8.250 nan 0.000 0.420 678 P HA -0.135 nan 4.420 nan 0.000 0.219 678 P C 0.738 178.020 177.300 -0.030 0.000 1.146 678 P CA 1.236 64.317 63.100 -0.032 0.000 0.808 678 P CB 0.089 31.773 31.700 -0.026 0.000 0.779 679 T N -4.075 110.459 114.554 -0.032 0.000 3.215 679 T HA 0.418 4.769 4.350 0.000 0.000 0.254 679 T C 0.898 175.578 174.700 -0.032 0.000 1.149 679 T CA 0.128 62.210 62.100 -0.029 0.000 1.042 679 T CB -0.818 68.035 68.868 -0.025 0.000 0.966 679 T HN 0.309 nan 8.240 nan 0.000 0.534 680 G N 0.116 108.891 108.800 -0.041 0.000 2.570 680 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 680 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 680 G C -0.924 173.932 174.900 -0.075 0.000 1.257 680 G CA -0.545 44.527 45.100 -0.046 0.000 0.846 680 G HN 0.790 nan 8.290 nan 0.000 0.627 681 V N 1.252 121.111 119.914 -0.091 0.000 2.481 681 V HA 0.855 4.975 4.120 0.000 0.000 0.286 681 V C 0.383 176.399 176.094 -0.129 0.000 1.042 681 V CA -0.625 61.575 62.300 -0.167 0.000 0.928 681 V CB 0.975 32.677 31.823 -0.203 0.000 0.986 681 V HN 0.832 nan 8.190 nan 0.000 0.462 682 R N 3.773 124.178 120.500 -0.159 0.000 2.439 682 R HA 0.351 4.691 4.340 0.000 0.000 0.310 682 R C -0.432 175.851 176.300 -0.028 0.000 0.955 682 R CA -0.489 55.576 56.100 -0.058 0.000 0.853 682 R CB 1.724 32.007 30.300 -0.028 0.000 1.171 682 R HN 0.649 nan 8.270 nan 0.000 0.449 683 T N 2.408 117.008 114.554 0.077 0.000 3.218 683 T HA 0.139 4.489 4.350 0.000 0.000 0.236 683 T C -0.589 174.236 174.700 0.209 0.000 1.005 683 T CA -0.602 61.619 62.100 0.202 0.000 1.055 683 T CB -0.736 68.276 68.868 0.239 0.000 1.136 683 T HN 0.435 nan 8.240 nan 0.000 0.577 684 N N 1.999 120.800 118.700 0.168 0.000 2.402 684 N HA 0.261 5.001 4.740 0.000 0.000 0.252 684 N C 0.129 175.718 175.510 0.131 0.000 1.118 684 N CA -0.387 52.751 53.050 0.147 0.000 0.945 684 N CB 1.095 39.636 38.487 0.090 0.000 1.147 684 N HN 0.364 nan 8.380 nan 0.000 0.495 685 V N 0.884 120.851 119.914 0.088 0.000 2.740 685 V HA 0.348 4.468 4.120 0.000 0.000 0.303 685 V C -2.119 173.904 176.094 -0.120 0.000 1.054 685 V CA -1.921 60.355 62.300 -0.039 0.000 1.106 685 V CB 0.232 32.012 31.823 -0.071 0.000 0.957 685 V HN 0.433 nan 8.190 nan 0.000 0.486 686 P HA 0.301 nan 4.420 nan 0.000 0.266 686 P C -0.332 176.719 177.300 -0.414 0.000 1.195 686 P CA 0.403 63.191 63.100 -0.519 0.000 0.768 686 P CB 0.623 31.640 31.700 -1.138 0.000 0.838 687 S N 1.046 116.559 115.700 -0.311 0.000 2.607 687 S HA 0.396 4.867 4.470 0.000 0.000 0.273 687 S C -1.177 173.280 174.600 -0.240 0.000 1.148 687 S CA -0.550 57.524 58.200 -0.211 0.000 0.833 687 S CB 1.120 64.352 63.200 0.054 0.000 1.130 687 S HN 0.410 nan 8.310 nan 0.000 0.470 688 W N 1.743 123.057 121.300 0.023 0.000 1.705 688 W HA 0.218 4.878 4.660 0.000 0.000 0.361 688 W C 0.557 177.147 176.519 0.118 0.000 0.690 688 W CA -1.057 56.312 57.345 0.040 0.000 1.989 688 W CB -0.180 29.245 29.460 -0.059 0.000 1.903 688 W HN 0.658 nan 8.180 nan 0.000 0.364 689 C N -0.069 119.394 119.300 0.271 0.000 2.419 689 C HA -0.111 4.350 4.460 0.000 0.000 0.281 689 C C 0.865 176.037 174.990 0.304 0.000 1.336 689 C CA 0.977 60.130 59.018 0.226 0.000 1.770 689 C CB -0.632 27.164 27.740 0.094 0.000 1.929 689 C HN 0.303 nan 8.230 nan 0.000 0.509 690 D N 1.122 121.754 120.400 0.386 0.000 2.256 690 D HA 0.437 5.077 4.640 0.000 0.000 0.240 690 D C -0.140 176.428 176.300 0.447 0.000 1.062 690 D CA -0.001 54.242 54.000 0.405 0.000 0.832 690 D CB 1.185 42.251 40.800 0.443 0.000 1.135 690 D HN 0.304 nan 8.370 nan 0.000 0.484 691 R N 1.544 122.318 120.500 0.456 0.000 2.707 691 R HA 0.571 4.911 4.340 0.000 0.000 0.272 691 R C -0.762 175.872 176.300 0.557 0.000 1.011 691 R CA -0.733 55.660 56.100 0.489 0.000 0.893 691 R CB 1.849 32.333 30.300 0.306 0.000 1.233 691 R HN 0.428 nan 8.270 nan 0.000 0.464 692 I N 3.217 124.118 120.570 0.551 0.000 2.476 692 I HA 0.333 4.503 4.170 0.000 0.000 0.281 692 I C -0.952 175.424 176.117 0.431 0.000 1.040 692 I CA -0.743 60.878 61.300 0.535 0.000 1.094 692 I CB 1.406 39.703 38.000 0.494 0.000 1.219 692 I HN 0.185 nan 8.210 nan 0.000 0.450 693 L N 6.024 127.576 121.223 0.548 0.000 2.333 693 L HA 0.671 5.011 4.340 0.000 0.000 0.269 693 L C -0.703 176.645 176.870 0.797 0.000 1.010 693 L CA -0.286 54.858 54.840 0.505 0.000 0.818 693 L CB 1.525 43.741 42.059 0.262 0.000 1.306 693 L HN 0.644 nan 8.230 nan 0.000 0.430 694 W N 0.621 122.118 121.300 0.328 0.000 3.047 694 W HA 0.834 5.494 4.660 0.000 0.000 0.341 694 W C -1.416 174.814 176.519 -0.482 0.000 1.225 694 W CA -1.066 56.230 57.345 -0.082 0.000 1.150 694 W CB 1.380 30.493 29.460 -0.578 0.000 1.470 694 W HN 0.458 nan 8.180 nan 0.000 0.578 695 K N 2.253 122.276 120.400 -0.629 0.000 2.615 695 K HA 0.535 4.856 4.320 0.000 0.000 0.249 695 K C -1.188 175.062 176.600 -0.584 0.000 0.977 695 K CA -0.259 55.499 56.287 -0.881 0.000 0.833 695 K CB 1.937 33.542 32.500 -1.491 0.000 1.208 695 K HN 0.638 nan 8.250 nan 0.000 0.443 696 S N 1.648 117.082 115.700 -0.444 0.000 2.786 696 S HA 0.555 5.025 4.470 0.000 0.000 0.307 696 S C -1.260 172.971 174.600 -0.616 0.000 1.121 696 S CA -0.575 57.319 58.200 -0.510 0.000 0.975 696 S CB 0.444 63.538 63.200 -0.176 0.000 1.220 696 S HN 0.436 nan 8.310 nan 0.000 0.550 697 Y N 1.513 121.614 120.300 -0.331 0.000 2.528 697 Y HA 0.493 5.043 4.550 0.000 0.000 0.335 697 Y C -2.174 173.616 175.900 -0.182 0.000 1.093 697 Y CA -2.272 55.686 58.100 -0.236 0.000 1.134 697 Y CB 0.532 38.846 38.460 -0.245 0.000 1.253 697 Y HN 0.354 nan 8.280 nan 0.000 0.478 698 P HA 0.075 nan 4.420 nan 0.000 0.274 698 P C -0.090 177.148 177.300 -0.104 0.000 1.231 698 P CA 0.049 63.138 63.100 -0.018 0.000 0.790 698 P CB 1.298 32.997 31.700 -0.003 0.000 0.951 699 E N -0.695 119.367 120.200 -0.231 0.000 3.975 699 E HA -0.180 4.170 4.350 0.000 0.000 0.342 699 E C -0.366 176.051 176.600 -0.305 0.000 0.677 699 E CA 1.970 58.185 56.400 -0.307 0.000 1.238 699 E CB -2.271 27.338 29.700 -0.151 0.000 1.665 699 E HN 0.643 nan 8.360 nan 0.000 0.429 700 T N -0.994 113.428 114.554 -0.219 0.000 2.853 700 T HA 0.593 4.943 4.350 0.000 0.000 0.317 700 T C -0.126 174.589 174.700 0.024 0.000 1.059 700 T CA -0.600 61.451 62.100 -0.082 0.000 0.954 700 T CB 0.608 69.428 68.868 -0.081 0.000 0.994 700 T HN 0.268 nan 8.240 nan 0.000 0.479 701 H N 2.313 121.460 119.070 0.129 0.000 2.496 701 H HA 0.735 5.291 4.556 0.000 0.000 0.342 701 H C -0.215 175.198 175.328 0.143 0.000 1.170 701 H CA -1.178 54.948 56.048 0.130 0.000 1.274 701 H CB 1.683 31.498 29.762 0.089 0.000 1.538 701 H HN 0.705 nan 8.280 nan 0.000 0.542 702 I N 3.029 123.769 120.570 0.284 0.000 2.675 702 I HA 0.180 4.350 4.170 0.000 0.000 0.284 702 I C -1.729 174.467 176.117 0.132 0.000 1.285 702 I CA -0.461 60.925 61.300 0.144 0.000 1.079 702 I CB 0.569 38.611 38.000 0.070 0.000 1.318 702 I HN 0.442 nan 8.210 nan 0.000 0.439 703 I N 6.102 126.720 120.570 0.079 0.000 2.664 703 I HA 0.319 4.490 4.170 0.000 0.000 0.308 703 I C -0.027 176.073 176.117 -0.028 0.000 0.984 703 I CA -0.542 60.788 61.300 0.049 0.000 1.213 703 I CB 1.641 39.655 38.000 0.023 0.000 1.379 703 I HN 0.657 nan 8.210 nan 0.000 0.501 704 C N 5.608 124.840 119.300 -0.113 0.000 2.281 704 C HA 0.404 4.864 4.460 0.000 0.000 0.325 704 C C 1.246 176.091 174.990 -0.243 0.000 1.282 704 C CA -0.417 58.352 59.018 -0.416 0.000 1.640 704 C CB -0.267 27.178 27.740 -0.491 0.000 2.288 704 C HN 0.801 nan 8.230 nan 0.000 0.507 705 N N 1.783 120.324 118.700 -0.266 0.000 2.387 705 N HA 0.092 4.832 4.740 0.000 0.000 0.176 705 N C 0.262 175.741 175.510 -0.053 0.000 1.022 705 N CA 0.928 53.914 53.050 -0.106 0.000 0.883 705 N CB 0.238 38.685 38.487 -0.066 0.000 1.019 705 N HN 0.841 nan 8.380 nan 0.000 0.435 706 S N -1.147 114.499 115.700 -0.090 0.000 2.548 706 S HA 0.576 5.046 4.470 0.000 0.000 0.286 706 S C -1.565 173.124 174.600 0.148 0.000 1.098 706 S CA -0.719 57.538 58.200 0.095 0.000 0.930 706 S CB 2.244 65.545 63.200 0.169 0.000 1.070 706 S HN 0.169 nan 8.310 nan 0.000 0.480 707 Y N 0.855 121.190 120.300 0.058 0.000 2.283 707 Y HA 0.564 5.115 4.550 0.000 0.000 0.329 707 Y C -0.307 175.408 175.900 -0.307 0.000 1.181 707 Y CA -0.018 58.028 58.100 -0.089 0.000 1.283 707 Y CB 0.785 39.248 38.460 0.006 0.000 1.186 707 Y HN 1.255 nan 8.280 nan 0.000 0.436 708 G N 1.545 109.531 108.800 -1.357 0.000 2.846 708 G HA2 0.668 4.628 3.960 0.000 0.000 0.299 708 G HA3 0.668 4.628 3.960 0.000 0.000 0.299 708 G C -1.170 172.303 174.900 -2.379 0.000 1.242 708 G CA -0.219 43.760 45.100 -1.867 0.000 0.800 708 G HN 1.154 nan 8.290 nan 0.000 0.538 709 C N -1.507 116.926 119.300 -1.445 0.000 3.291 709 C HA 0.908 5.368 4.460 0.000 0.000 0.316 709 C C 0.624 175.575 174.990 -0.065 0.000 1.391 709 C CA 0.089 58.690 59.018 -0.694 0.000 1.394 709 C CB 0.963 28.418 27.740 -0.475 0.000 1.744 709 C HN 1.368 nan 8.230 nan 0.000 0.461 710 T N -1.324 113.241 114.554 0.017 0.000 2.754 710 T HA 0.541 4.891 4.350 0.000 0.000 0.286 710 T C 0.280 174.945 174.700 -0.059 0.000 0.997 710 T CA 0.831 62.947 62.100 0.027 0.000 0.982 710 T CB 0.954 69.766 68.868 -0.093 0.000 1.027 710 T HN 1.023 nan 8.240 nan 0.000 0.529 711 D N -1.925 118.436 120.400 -0.065 0.000 2.525 711 D HA 0.079 4.719 4.640 0.000 0.000 0.231 711 D C 0.851 177.073 176.300 -0.130 0.000 1.216 711 D CA -0.103 53.828 54.000 -0.115 0.000 0.813 711 D CB 0.057 40.822 40.800 -0.058 0.000 1.108 711 D HN 0.628 nan 8.370 nan 0.000 0.524 712 D N 0.785 121.115 120.400 -0.117 0.000 2.388 712 D HA 0.019 4.659 4.640 0.000 0.000 0.208 712 D C 0.569 176.787 176.300 -0.137 0.000 1.035 712 D CA -0.112 53.823 54.000 -0.109 0.000 0.875 712 D CB 0.178 40.930 40.800 -0.080 0.000 0.984 712 D HN 0.251 nan 8.370 nan 0.000 0.508 713 I N 2.330 122.781 120.570 -0.199 0.000 2.294 713 I HA 0.049 4.219 4.170 0.000 0.000 0.295 713 I C 0.580 176.585 176.117 -0.187 0.000 1.098 713 I CA -0.504 60.648 61.300 -0.247 0.000 1.277 713 I CB 1.484 39.188 38.000 -0.494 0.000 1.434 713 I HN -0.093 nan 8.210 nan 0.000 0.498 714 V N 1.392 121.258 119.914 -0.079 0.000 2.915 714 V HA 0.125 4.245 4.120 0.000 0.000 0.364 714 V C 1.202 177.330 176.094 0.057 0.000 1.354 714 V CA 0.109 62.388 62.300 -0.034 0.000 1.213 714 V CB -0.254 31.527 31.823 -0.070 0.000 1.268 714 V HN 0.768 nan 8.190 nan 0.000 0.557 715 T N -3.195 111.448 114.554 0.147 0.000 3.067 715 T HA 0.185 4.536 4.350 0.000 0.000 0.257 715 T C 0.933 175.752 174.700 0.199 0.000 1.105 715 T CA 0.923 63.127 62.100 0.174 0.000 1.104 715 T CB 0.247 69.248 68.868 0.220 0.000 0.925 715 T HN 0.671 nan 8.240 nan 0.000 0.498 716 S N 1.136 117.019 115.700 0.304 0.000 2.600 716 S HA 0.404 4.875 4.470 0.000 0.000 0.300 716 S C 0.322 175.102 174.600 0.300 0.000 1.087 716 S CA -0.404 57.971 58.200 0.291 0.000 0.965 716 S CB 1.637 65.067 63.200 0.384 0.000 1.089 716 S HN 0.314 nan 8.310 nan 0.000 0.496 717 D N 0.746 121.316 120.400 0.284 0.000 2.348 717 D HA -0.039 4.601 4.640 0.000 0.000 0.216 717 D C 0.384 176.899 176.300 0.358 0.000 0.970 717 D CA 0.999 55.159 54.000 0.268 0.000 0.889 717 D CB -0.474 40.418 40.800 0.154 0.000 0.912 717 D HN 0.590 nan 8.370 nan 0.000 0.524 718 H N -0.079 119.233 119.070 0.404 0.000 2.482 718 H HA 0.414 4.971 4.556 0.000 0.000 0.344 718 H C -0.193 175.410 175.328 0.459 0.000 1.151 718 H CA -0.513 55.820 56.048 0.476 0.000 1.300 718 H CB 1.405 31.421 29.762 0.424 0.000 1.494 718 H HN -0.078 nan 8.280 nan 0.000 0.542 719 S N 3.572 119.552 115.700 0.467 0.000 2.508 719 S HA 0.210 4.680 4.470 0.000 0.000 0.284 719 S C -2.243 172.366 174.600 0.015 0.000 1.192 719 S CA -1.349 56.922 58.200 0.118 0.000 1.070 719 S CB 1.322 64.558 63.200 0.060 0.000 1.004 719 S HN 0.476 nan 8.310 nan 0.000 0.493 720 P HA 0.181 nan 4.420 nan 0.000 0.269 720 P C -0.900 176.283 177.300 -0.196 0.000 1.209 720 P CA -0.219 62.495 63.100 -0.643 0.000 0.776 720 P CB 0.509 31.174 31.700 -1.725 0.000 0.876 721 V N 3.977 123.945 119.914 0.090 0.000 2.628 721 V HA 0.540 4.660 4.120 0.000 0.000 0.306 721 V C 0.006 176.320 176.094 0.367 0.000 1.045 721 V CA -0.375 61.947 62.300 0.036 0.000 0.905 721 V CB 1.116 32.994 31.823 0.092 0.000 0.997 721 V HN 0.481 nan 8.190 nan 0.000 0.436 722 F N 1.134 121.204 119.950 0.201 0.000 2.593 722 F HA 1.009 5.536 4.527 0.000 0.000 0.320 722 F C 0.165 175.952 175.800 -0.021 0.000 1.060 722 F CA -1.427 56.599 58.000 0.043 0.000 0.940 722 F CB 2.062 41.151 39.000 0.148 0.000 1.268 722 F HN 0.619 nan 8.300 nan 0.000 0.475 723 G N 0.257 109.047 108.800 -0.016 0.000 2.734 723 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 723 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 723 G C -1.627 173.091 174.900 -0.304 0.000 1.422 723 G CA -0.670 44.421 45.100 -0.014 0.000 1.177 723 G HN 1.011 nan 8.290 nan 0.000 0.565 724 T N -0.605 113.710 114.554 -0.398 0.000 2.856 724 T HA 0.848 5.198 4.350 0.000 0.000 0.283 724 T C -0.830 173.497 174.700 -0.622 0.000 1.008 724 T CA -0.794 61.062 62.100 -0.408 0.000 0.997 724 T CB 1.516 70.204 68.868 -0.299 0.000 0.992 724 T HN 0.307 nan 8.240 nan 0.000 0.454 725 F N 0.010 119.793 119.950 -0.279 0.000 2.599 725 F HA 0.606 5.133 4.527 0.000 0.000 0.311 725 F C 0.197 175.896 175.800 -0.168 0.000 1.076 725 F CA -1.182 56.683 58.000 -0.225 0.000 0.937 725 F CB 2.336 41.195 39.000 -0.235 0.000 1.282 725 F HN 0.637 nan 8.300 nan 0.000 0.460 726 E N 1.310 121.551 120.200 0.068 0.000 2.166 726 E HA 0.707 5.057 4.350 0.000 0.000 0.275 726 E C -1.695 174.920 176.600 0.026 0.000 0.941 726 E CA -0.593 55.825 56.400 0.030 0.000 0.784 726 E CB 1.769 31.483 29.700 0.024 0.000 1.115 726 E HN 0.425 nan 8.360 nan 0.000 0.399 727 V N 3.007 122.914 119.914 -0.011 0.000 2.638 727 V HA 0.516 4.636 4.120 0.000 0.000 0.306 727 V C 0.300 176.381 176.094 -0.020 0.000 1.052 727 V CA -0.896 61.361 62.300 -0.072 0.000 0.885 727 V CB 1.982 33.750 31.823 -0.092 0.000 0.999 727 V HN 0.811 nan 8.190 nan 0.000 0.424 728 G N 2.896 111.703 108.800 0.012 0.000 2.370 728 G HA2 0.544 4.505 3.960 0.000 0.000 0.272 728 G HA3 0.544 4.505 3.960 0.000 0.000 0.272 728 G C -0.685 174.284 174.900 0.115 0.000 1.208 728 G CA -0.153 44.997 45.100 0.083 0.000 0.856 728 G HN 0.611 nan 8.290 nan 0.000 0.500 729 V N 1.529 121.522 119.914 0.131 0.000 2.680 729 V HA 0.812 4.932 4.120 0.000 0.000 0.309 729 V C 0.429 176.620 176.094 0.163 0.000 1.052 729 V CA -0.590 61.828 62.300 0.197 0.000 0.908 729 V CB 1.700 33.693 31.823 0.284 0.000 1.001 729 V HN 1.099 nan 8.190 nan 0.000 0.431 730 T N -0.140 114.508 114.554 0.157 0.000 2.888 730 T HA 0.653 5.003 4.350 0.000 0.000 0.288 730 T C 0.017 174.781 174.700 0.106 0.000 1.063 730 T CA -0.331 61.835 62.100 0.109 0.000 1.010 730 T CB 1.957 70.867 68.868 0.071 0.000 1.214 730 T HN 0.767 nan 8.240 nan 0.000 0.533 731 S N 0.000 115.744 115.700 0.073 0.000 2.498 731 S HA 0.000 4.470 4.470 0.000 0.000 0.327 731 S CA 0.000 58.234 58.200 0.057 0.000 1.107 731 S CB 0.000 63.225 63.200 0.042 0.000 0.593 731 S HN 0.000 nan 8.310 nan 0.000 0.517