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 1owr_1_P DATA FIRST_RESID 395 DATA SEQUENCE VPLEWPLSSQ SGSYELRIEV QPKPHHRAHY ETEGSRGAVK APTGGHPVVQ DATA SEQUENCE LHGYMENKPL GLQIFIGTAD ERILKPHAFY QVHRITGKTV TTTSYEKIVG DATA SEQUENCE NTKVLEIPLE PKNNMRATID CAGILKLRNA DIELRKGETD IGRKNTRVRL DATA SEQUENCE VFRVHIPESS GRIVSLQTAS NPIECSQRSA HELPMVERQD TDSCLVYGGQ DATA SEQUENCE QMILTGQNFT SESKVVFTEK TTDGQQIWEM EATVDKDKSQ PNMLFVEIPE DATA SEQUENCE YRNKHIRTPV KVNFYVINGK RKRSQPQHFT YHPV 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 175.908 176.094 -0.310 0.000 1.182 395 V CA 0.000 62.123 62.300 -0.295 0.000 1.235 395 V CB 0.000 31.839 31.823 0.027 0.000 1.184 396 P HA 0.476 nan 4.420 nan 0.000 0.272 396 P C 0.667 177.850 177.300 -0.195 0.000 1.240 396 P CA -0.388 62.459 63.100 -0.423 0.000 0.791 396 P CB 0.867 32.163 31.700 -0.673 0.000 0.978 397 L N 0.293 121.407 121.223 -0.181 0.000 2.307 397 L HA -0.037 4.303 4.340 0.000 0.000 0.211 397 L C 1.443 178.321 176.870 0.013 0.000 1.099 397 L CA 1.185 55.911 54.840 -0.191 0.000 0.816 397 L CB -0.325 41.457 42.059 -0.461 0.000 0.952 397 L HN 0.331 nan 8.230 nan 0.000 0.455 398 E N -1.505 118.730 120.200 0.059 0.000 2.489 398 E HA -0.056 4.294 4.350 0.000 0.000 0.193 398 E C -0.381 176.402 176.600 0.306 0.000 1.057 398 E CA -0.083 56.416 56.400 0.164 0.000 0.866 398 E CB -0.062 29.716 29.700 0.130 0.000 0.916 398 E HN 0.165 nan 8.360 nan 0.000 0.500 399 W N 3.009 124.334 121.300 0.040 0.000 2.253 399 W HA 0.173 4.833 4.660 0.000 0.000 0.322 399 W C -1.809 174.748 176.519 0.063 0.000 1.342 399 W CA -2.541 54.833 57.345 0.047 0.000 1.218 399 W CB 0.451 29.939 29.460 0.047 0.000 1.205 399 W HN -0.087 nan 8.180 nan 0.000 0.551 400 P HA 0.046 nan 4.420 nan 0.000 0.241 400 P C -0.154 177.188 177.300 0.070 0.000 1.760 400 P CA 0.398 63.540 63.100 0.071 0.000 1.081 400 P CB -0.207 31.486 31.700 -0.011 0.000 1.975 401 L N 0.466 121.771 121.223 0.137 0.000 2.482 401 L HA 0.433 4.773 4.340 0.000 0.000 0.242 401 L C 1.124 178.046 176.870 0.087 0.000 1.210 401 L CA -0.325 54.590 54.840 0.126 0.000 0.819 401 L CB 0.081 42.239 42.059 0.165 0.000 1.203 401 L HN 0.224 nan 8.230 nan 0.000 0.495 402 S N -1.844 113.906 115.700 0.082 0.000 2.570 402 S HA 0.297 4.767 4.470 0.000 0.000 0.286 402 S C 0.667 175.312 174.600 0.074 0.000 1.099 402 S CA -0.163 58.078 58.200 0.067 0.000 0.913 402 S CB 1.760 64.992 63.200 0.054 0.000 1.085 402 S HN 0.679 nan 8.310 nan 0.000 0.480 403 S N 2.551 118.290 115.700 0.065 0.000 2.356 403 S HA -0.098 4.373 4.470 0.000 0.000 0.223 403 S C 0.745 175.394 174.600 0.082 0.000 1.032 403 S CA 0.810 59.050 58.200 0.068 0.000 1.005 403 S CB -0.759 62.474 63.200 0.056 0.000 0.867 403 S HN 0.864 nan 8.310 nan 0.000 0.449 404 Q N -0.225 119.622 119.800 0.077 0.000 2.297 404 Q HA 0.759 5.099 4.340 0.000 0.000 0.269 404 Q C -1.125 174.933 176.000 0.098 0.000 1.051 404 Q CA -0.977 54.883 55.803 0.096 0.000 0.869 404 Q CB 1.754 30.534 28.738 0.070 0.000 1.346 404 Q HN 0.121 nan 8.270 nan 0.000 0.457 405 S N -0.326 115.444 115.700 0.116 0.000 2.417 405 S HA 0.499 4.969 4.470 0.000 0.000 0.189 405 S C 0.080 174.688 174.600 0.014 0.000 1.005 405 S CA 0.452 58.703 58.200 0.084 0.000 1.116 405 S CB -0.024 63.256 63.200 0.134 0.000 1.343 405 S HN 1.329 nan 8.310 nan 0.000 0.406 406 G N 3.711 112.500 108.800 -0.018 0.000 2.559 406 G HA2 -0.340 3.620 3.960 0.000 0.000 0.282 406 G HA3 -0.340 3.620 3.960 0.000 0.000 0.282 406 G C 1.152 176.013 174.900 -0.064 0.000 1.177 406 G CA 0.903 45.957 45.100 -0.077 0.000 0.960 406 G HN 1.812 nan 8.290 nan 0.000 0.540 407 S N -0.228 115.379 115.700 -0.156 0.000 2.501 407 S HA 0.302 4.772 4.470 0.000 0.000 0.220 407 S C 1.016 175.700 174.600 0.141 0.000 0.997 407 S CA 0.536 58.707 58.200 -0.049 0.000 0.919 407 S CB -0.068 63.070 63.200 -0.103 0.000 0.778 407 S HN 0.617 nan 8.310 nan 0.000 0.523 408 Y N 1.849 122.196 120.300 0.078 0.000 2.309 408 Y HA 0.557 5.107 4.550 0.000 0.000 0.327 408 Y C 0.659 176.608 175.900 0.081 0.000 1.172 408 Y CA -0.742 57.414 58.100 0.093 0.000 1.280 408 Y CB 0.614 39.128 38.460 0.091 0.000 1.234 408 Y HN 0.231 nan 8.280 nan 0.000 0.512 409 E N 3.279 123.636 120.200 0.262 0.000 2.415 409 E HA 0.146 4.496 4.350 0.000 0.000 0.302 409 E C -2.239 174.460 176.600 0.165 0.000 0.907 409 E CA -0.839 55.664 56.400 0.172 0.000 0.798 409 E CB 1.542 31.316 29.700 0.123 0.000 1.315 409 E HN 0.514 nan 8.360 nan 0.000 0.396 410 L N 4.252 125.541 121.223 0.110 0.000 2.290 410 L HA 0.507 4.848 4.340 0.000 0.000 0.284 410 L C -0.574 176.349 176.870 0.088 0.000 1.078 410 L CA 0.161 55.049 54.840 0.079 0.000 0.815 410 L CB 0.779 42.867 42.059 0.048 0.000 1.162 410 L HN 0.569 nan 8.230 nan 0.000 0.435 411 R N 4.371 124.932 120.500 0.102 0.000 2.686 411 R HA 0.608 4.948 4.340 0.000 0.000 0.286 411 R C -1.306 174.996 176.300 0.003 0.000 0.969 411 R CA -0.465 55.681 56.100 0.076 0.000 0.898 411 R CB 1.157 31.535 30.300 0.129 0.000 1.183 411 R HN 0.688 nan 8.270 nan 0.000 0.456 412 I N 4.267 124.832 120.570 -0.009 0.000 2.276 412 I HA 0.153 4.323 4.170 0.000 0.000 0.290 412 I C 0.541 176.638 176.117 -0.033 0.000 1.109 412 I CA -0.177 61.084 61.300 -0.064 0.000 1.229 412 I CB 1.380 39.387 38.000 0.011 0.000 1.452 412 I HN 0.760 nan 8.210 nan 0.000 0.497 413 E N 3.677 123.854 120.200 -0.038 0.000 2.265 413 E HA -0.063 4.287 4.350 0.000 0.000 0.196 413 E C -0.104 176.485 176.600 -0.018 0.000 0.996 413 E CA 0.922 57.316 56.400 -0.010 0.000 0.832 413 E CB 0.256 29.955 29.700 -0.002 0.000 0.756 413 E HN 0.370 nan 8.360 nan 0.000 0.491 414 V N 1.592 121.487 119.914 -0.032 0.000 2.577 414 V HA 0.194 4.314 4.120 0.000 0.000 0.294 414 V C -0.477 175.613 176.094 -0.005 0.000 1.052 414 V CA -1.048 61.241 62.300 -0.019 0.000 0.891 414 V CB 1.703 33.514 31.823 -0.020 0.000 1.017 414 V HN -0.089 nan 8.190 nan 0.000 0.436 415 Q N 5.444 125.247 119.800 0.006 0.000 2.394 415 Q HA 0.368 4.708 4.340 0.000 0.000 0.248 415 Q C -2.228 173.787 176.000 0.024 0.000 0.992 415 Q CA -1.309 54.508 55.803 0.023 0.000 0.888 415 Q CB 1.447 30.191 28.738 0.011 0.000 1.257 415 Q HN 0.454 nan 8.270 nan 0.000 0.462 416 P HA 0.184 nan 4.420 nan 0.000 0.278 416 P C -0.754 176.557 177.300 0.019 0.000 1.266 416 P CA -0.441 62.681 63.100 0.036 0.000 0.807 416 P CB 1.048 32.768 31.700 0.033 0.000 1.094 417 K N 0.886 121.306 120.400 0.034 0.000 2.319 417 K HA 0.095 4.415 4.320 0.000 0.000 0.265 417 K C -1.558 175.051 176.600 0.015 0.000 1.000 417 K CA -1.049 55.249 56.287 0.019 0.000 0.943 417 K CB -0.417 32.114 32.500 0.051 0.000 0.950 417 K HN 0.296 nan 8.250 nan 0.000 0.485 418 P HA -0.105 nan 4.420 nan 0.000 0.218 418 P C -0.321 177.034 177.300 0.091 0.000 1.149 418 P CA 1.318 64.395 63.100 -0.037 0.000 0.817 418 P CB 0.233 31.841 31.700 -0.154 0.000 0.785 419 H N -1.210 117.870 119.070 0.015 0.000 2.496 419 H HA 0.437 4.993 4.556 0.000 0.000 0.342 419 H C 0.185 175.577 175.328 0.106 0.000 1.170 419 H CA -0.141 55.926 56.048 0.032 0.000 1.274 419 H CB 0.461 30.230 29.762 0.012 0.000 1.538 419 H HN 0.081 nan 8.280 nan 0.000 0.542 420 H N 1.319 120.435 119.070 0.075 0.000 5.098 420 H HA 0.022 4.578 4.556 0.000 0.000 0.765 420 H C -0.632 174.694 175.328 -0.003 0.000 1.956 420 H CA -0.483 55.584 56.048 0.032 0.000 1.594 420 H CB 0.483 30.257 29.762 0.019 0.000 3.640 420 H HN 0.729 nan 8.280 nan 0.000 0.592 421 R N 2.879 123.214 120.500 -0.276 0.000 2.446 421 R HA 0.399 4.739 4.340 0.000 0.000 0.314 421 R C -0.211 175.989 176.300 -0.167 0.000 1.003 421 R CA 0.484 56.484 56.100 -0.167 0.000 1.018 421 R CB 0.176 30.397 30.300 -0.131 0.000 0.945 421 R HN 0.462 nan 8.270 nan 0.000 0.419 422 A N 4.803 127.617 122.820 -0.011 0.000 2.346 422 A HA 0.206 4.527 4.320 0.000 0.000 0.252 422 A C -0.330 177.204 177.584 -0.085 0.000 1.089 422 A CA -0.442 51.601 52.037 0.009 0.000 0.797 422 A CB 0.252 19.304 19.000 0.087 0.000 1.047 422 A HN 0.983 nan 8.150 nan 0.000 0.494 423 H N -0.952 118.043 119.070 -0.125 0.000 2.573 423 H HA 0.629 5.185 4.556 0.000 0.000 0.351 423 H C -1.660 173.535 175.328 -0.221 0.000 1.163 423 H CA -0.525 55.449 56.048 -0.122 0.000 1.205 423 H CB 0.677 30.380 29.762 -0.099 0.000 1.605 423 H HN 0.540 nan 8.280 nan 0.000 0.525 424 Y N 0.524 120.862 120.300 0.062 0.000 2.458 424 Y HA 0.092 4.642 4.550 0.000 0.000 0.322 424 Y C 1.900 177.861 175.900 0.103 0.000 1.259 424 Y CA -0.548 57.558 58.100 0.010 0.000 1.302 424 Y CB 1.078 39.538 38.460 0.001 0.000 1.314 424 Y HN 0.736 nan 8.280 nan 0.000 0.509 425 E N -0.071 120.264 120.200 0.224 0.000 2.058 425 E HA -0.179 4.171 4.350 0.000 0.000 0.194 425 E C 1.447 178.132 176.600 0.142 0.000 0.997 425 E CA 1.880 58.380 56.400 0.167 0.000 0.801 425 E CB -0.161 29.610 29.700 0.118 0.000 0.746 425 E HN 0.723 nan 8.360 nan 0.000 0.450 426 T N -0.986 113.645 114.554 0.129 0.000 3.745 426 T HA 0.022 4.373 4.350 0.000 0.000 0.253 426 T C 0.145 174.890 174.700 0.076 0.000 1.088 426 T CA 0.233 62.377 62.100 0.074 0.000 0.969 426 T CB -0.210 68.678 68.868 0.034 0.000 1.075 426 T HN 0.038 nan 8.240 nan 0.000 0.608 427 E N -1.223 119.039 120.200 0.104 0.000 2.458 427 E HA 0.588 4.938 4.350 0.000 0.000 0.278 427 E C -0.403 176.210 176.600 0.021 0.000 1.004 427 E CA -1.186 55.261 56.400 0.079 0.000 0.823 427 E CB 1.790 31.579 29.700 0.148 0.000 1.396 427 E HN 0.353 nan 8.360 nan 0.000 0.463 428 G N 0.376 109.155 108.800 -0.036 0.000 2.425 428 G HA2 0.312 4.272 3.960 0.000 0.000 0.302 428 G HA3 0.312 4.272 3.960 0.000 0.000 0.302 428 G C -0.151 174.561 174.900 -0.313 0.000 1.159 428 G CA -0.165 44.862 45.100 -0.121 0.000 0.865 428 G HN 0.321 nan 8.290 nan 0.000 0.515 429 S N -0.244 115.158 115.700 -0.496 0.000 2.550 429 S HA -0.009 4.461 4.470 0.000 0.000 0.285 429 S C 0.993 175.327 174.600 -0.442 0.000 1.326 429 S CA 0.289 57.956 58.200 -0.889 0.000 1.037 429 S CB 0.328 63.244 63.200 -0.474 0.000 0.838 429 S HN 0.559 nan 8.310 nan 0.000 0.519 430 R N 2.035 122.353 120.500 -0.304 0.000 2.700 430 R HA 0.375 4.715 4.340 0.000 0.000 0.377 430 R C 0.858 177.172 176.300 0.024 0.000 1.130 430 R CA 0.359 56.426 56.100 -0.055 0.000 1.055 430 R CB 0.195 30.505 30.300 0.017 0.000 1.387 430 R HN 1.032 nan 8.270 nan 0.000 0.580 431 G N 0.309 109.136 108.800 0.045 0.000 2.698 431 G HA2 -0.078 3.882 3.960 0.000 0.000 0.225 431 G HA3 -0.078 3.882 3.960 0.000 0.000 0.225 431 G C -0.968 174.076 174.900 0.239 0.000 1.345 431 G CA -0.536 44.641 45.100 0.127 0.000 0.871 431 G HN 0.376 nan 8.290 nan 0.000 0.540 432 A N -1.158 121.791 122.820 0.215 0.000 2.356 432 A HA 0.857 5.177 4.320 0.000 0.000 0.323 432 A C 0.459 178.161 177.584 0.197 0.000 1.119 432 A CA 0.141 52.265 52.037 0.145 0.000 0.790 432 A CB 1.573 20.547 19.000 -0.044 0.000 1.273 432 A HN 2.096 nan 8.150 nan 0.000 0.452 433 V N 2.368 122.253 119.914 -0.048 0.000 2.584 433 V HA -0.000 4.120 4.120 0.000 0.000 0.303 433 V C 0.505 176.719 176.094 0.200 0.000 1.035 433 V CA 0.697 62.938 62.300 -0.098 0.000 1.172 433 V CB -0.793 30.903 31.823 -0.212 0.000 0.896 433 V HN 0.858 nan 8.190 nan 0.000 0.486 434 K N 3.340 123.899 120.400 0.265 0.000 2.168 434 K HA 0.822 5.142 4.320 0.000 0.000 0.239 434 K C -0.069 176.587 176.600 0.093 0.000 0.999 434 K CA -0.618 55.812 56.287 0.238 0.000 0.900 434 K CB 1.481 34.066 32.500 0.141 0.000 1.111 434 K HN 0.743 nan 8.250 nan 0.000 0.452 435 A N 1.728 124.540 122.820 -0.014 0.000 2.304 435 A HA 0.309 4.629 4.320 0.000 0.000 0.301 435 A C -1.674 175.889 177.584 -0.035 0.000 1.132 435 A CA -1.597 50.426 52.037 -0.023 0.000 0.819 435 A CB 0.115 19.082 19.000 -0.053 0.000 1.094 435 A HN 0.547 nan 8.150 nan 0.000 0.492 436 P HA -0.224 nan 4.420 nan 0.000 0.217 436 P C 1.435 178.711 177.300 -0.040 0.000 1.148 436 P CA 2.295 65.375 63.100 -0.032 0.000 0.828 436 P CB -0.279 31.400 31.700 -0.035 0.000 0.783 437 T N -3.513 111.013 114.554 -0.046 0.000 2.643 437 T HA 0.065 4.415 4.350 0.000 0.000 0.264 437 T C 1.929 176.594 174.700 -0.060 0.000 1.045 437 T CA 1.962 64.033 62.100 -0.049 0.000 1.155 437 T CB -1.000 67.839 68.868 -0.049 0.000 0.863 437 T HN 0.279 nan 8.240 nan 0.000 0.420 438 G N -0.129 108.617 108.800 -0.091 0.000 3.724 438 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 438 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 438 G C 0.701 175.464 174.900 -0.227 0.000 0.928 438 G CA 0.258 45.290 45.100 -0.113 0.000 0.879 438 G HN 0.822 nan 8.290 nan 0.000 0.424 439 G N -0.198 108.459 108.800 -0.238 0.000 2.608 439 G HA2 0.481 4.441 3.960 0.000 0.000 0.212 439 G HA3 0.481 4.441 3.960 0.000 0.000 0.212 439 G C 0.001 174.502 174.900 -0.664 0.000 1.572 439 G CA 0.129 44.996 45.100 -0.388 0.000 1.064 439 G HN 0.404 nan 8.290 nan 0.000 0.556 440 H N -1.070 118.001 119.070 0.002 0.000 2.869 440 H HA 0.412 4.968 4.556 0.000 0.000 0.342 440 H C -2.233 173.089 175.328 -0.009 0.000 1.250 440 H CA -1.468 54.583 56.048 0.004 0.000 1.217 440 H CB 1.124 30.889 29.762 0.005 0.000 1.917 440 H HN 0.129 nan 8.280 nan 0.000 0.586 441 P HA 0.110 nan 4.420 nan 0.000 0.272 441 P C -0.756 176.532 177.300 -0.021 0.000 1.240 441 P CA -0.182 62.945 63.100 0.044 0.000 0.791 441 P CB 0.725 32.473 31.700 0.080 0.000 0.978 442 V N 1.578 121.440 119.914 -0.088 0.000 2.623 442 V HA 0.316 4.437 4.120 0.000 0.000 0.304 442 V C -0.356 175.598 176.094 -0.234 0.000 1.054 442 V CA -0.588 61.630 62.300 -0.137 0.000 0.882 442 V CB 2.247 34.025 31.823 -0.075 0.000 1.002 442 V HN 0.168 nan 8.190 nan 0.000 0.424 443 V N 4.501 124.211 119.914 -0.339 0.000 2.495 443 V HA 0.641 4.761 4.120 0.000 0.000 0.298 443 V C -0.343 175.605 176.094 -0.243 0.000 1.031 443 V CA -0.420 61.637 62.300 -0.405 0.000 0.871 443 V CB 1.721 33.081 31.823 -0.771 0.000 0.988 443 V HN 0.977 nan 8.190 nan 0.000 0.432 444 Q N 3.075 122.777 119.800 -0.164 0.000 2.389 444 Q HA 0.692 5.032 4.340 0.000 0.000 0.277 444 Q C -2.014 173.892 176.000 -0.156 0.000 1.082 444 Q CA -0.852 54.844 55.803 -0.178 0.000 0.810 444 Q CB 2.472 31.093 28.738 -0.196 0.000 1.374 444 Q HN 0.635 nan 8.270 nan 0.000 0.422 445 L N 3.364 124.452 121.223 -0.226 0.000 2.280 445 L HA 0.476 4.816 4.340 0.000 0.000 0.287 445 L C -1.664 175.098 176.870 -0.180 0.000 1.023 445 L CA -0.073 54.682 54.840 -0.141 0.000 0.819 445 L CB 0.921 42.870 42.059 -0.183 0.000 1.212 445 L HN 0.716 nan 8.230 nan 0.000 0.420 446 H N 3.928 123.019 119.070 0.034 0.000 2.467 446 H HA 0.668 5.224 4.556 0.000 0.000 0.326 446 H C 0.865 176.283 175.328 0.150 0.000 1.094 446 H CA 0.125 56.219 56.048 0.077 0.000 1.253 446 H CB 1.637 31.434 29.762 0.058 0.000 1.439 446 H HN 0.833 nan 8.280 nan 0.000 0.479 447 G N 2.275 111.234 108.800 0.265 0.000 2.138 447 G HA2 -0.268 3.692 3.960 0.000 0.000 0.193 447 G HA3 -0.268 3.692 3.960 0.000 0.000 0.193 447 G C -0.603 174.530 174.900 0.387 0.000 0.998 447 G CA -0.477 44.811 45.100 0.315 0.000 0.668 447 G HN 0.613 nan 8.290 nan 0.000 0.516 448 Y N 1.384 121.737 120.300 0.088 0.000 2.804 448 Y HA 0.677 5.227 4.550 0.000 0.000 0.330 448 Y C 1.609 177.531 175.900 0.036 0.000 1.092 448 Y CA -0.985 57.124 58.100 0.014 0.000 1.315 448 Y CB 0.167 38.563 38.460 -0.107 0.000 1.188 448 Y HN 0.156 nan 8.280 nan 0.000 0.512 449 M N 1.076 120.603 119.600 -0.122 0.000 2.476 449 M HA -0.032 4.448 4.480 0.000 0.000 0.262 449 M C 0.889 176.997 176.300 -0.321 0.000 1.079 449 M CA 0.654 55.864 55.300 -0.150 0.000 1.104 449 M CB -0.005 32.564 32.600 -0.052 0.000 1.409 449 M HN 0.463 nan 8.290 nan 0.000 0.467 450 E N 1.478 121.273 120.200 -0.675 0.000 2.425 450 E HA -0.071 4.279 4.350 0.000 0.000 0.258 450 E C -0.152 176.134 176.600 -0.523 0.000 1.151 450 E CA 0.467 56.482 56.400 -0.642 0.000 0.958 450 E CB 0.423 29.657 29.700 -0.777 0.000 0.968 450 E HN 0.079 nan 8.360 nan 0.000 0.451 451 N N 1.691 120.262 118.700 -0.215 0.000 2.635 451 N HA 0.136 4.876 4.740 0.000 0.000 0.307 451 N C -1.571 173.965 175.510 0.043 0.000 1.433 451 N CA -0.285 52.732 53.050 -0.055 0.000 0.973 451 N CB 0.081 38.545 38.487 -0.037 0.000 1.304 451 N HN 0.134 nan 8.380 nan 0.000 0.507 452 K N 0.812 121.302 120.400 0.150 0.000 2.471 452 K HA 0.447 4.767 4.320 0.000 0.000 0.252 452 K C -2.811 173.933 176.600 0.241 0.000 0.938 452 K CA -2.057 54.339 56.287 0.183 0.000 0.796 452 K CB 1.753 34.350 32.500 0.161 0.000 1.161 452 K HN 0.074 nan 8.250 nan 0.000 0.425 453 P HA 0.128 nan 4.420 nan 0.000 0.265 453 P C -0.421 176.876 177.300 -0.005 0.000 1.193 453 P CA 0.112 63.241 63.100 0.047 0.000 0.765 453 P CB 0.504 32.228 31.700 0.039 0.000 0.823 454 L N 2.015 123.174 121.223 -0.107 0.000 2.313 454 L HA 0.676 5.016 4.340 0.000 0.000 0.268 454 L C 1.058 177.884 176.870 -0.072 0.000 1.010 454 L CA -0.841 53.918 54.840 -0.134 0.000 0.814 454 L CB 1.490 43.356 42.059 -0.322 0.000 1.304 454 L HN 0.351 nan 8.230 nan 0.000 0.441 455 G N 1.561 110.344 108.800 -0.029 0.000 2.356 455 G HA2 0.480 4.440 3.960 0.000 0.000 0.312 455 G HA3 0.480 4.440 3.960 0.000 0.000 0.312 455 G C -1.003 173.896 174.900 -0.002 0.000 1.096 455 G CA -0.318 44.789 45.100 0.012 0.000 0.950 455 G HN 0.304 nan 8.290 nan 0.000 0.428 456 L N 2.108 123.321 121.223 -0.016 0.000 2.331 456 L HA 0.373 4.713 4.340 0.000 0.000 0.278 456 L C 0.270 177.172 176.870 0.053 0.000 1.106 456 L CA -0.070 54.769 54.840 -0.003 0.000 0.824 456 L CB 0.988 43.033 42.059 -0.023 0.000 1.142 456 L HN 0.518 nan 8.230 nan 0.000 0.443 457 Q N 5.423 125.273 119.800 0.083 0.000 2.274 457 Q HA 0.613 4.953 4.340 0.000 0.000 0.260 457 Q C -1.223 174.885 176.000 0.180 0.000 0.974 457 Q CA -0.582 55.297 55.803 0.126 0.000 0.876 457 Q CB 2.520 31.333 28.738 0.125 0.000 1.297 457 Q HN 0.605 nan 8.270 nan 0.000 0.446 458 I N 2.857 123.522 120.570 0.158 0.000 2.498 458 I HA 0.553 4.723 4.170 0.000 0.000 0.290 458 I C -0.975 175.222 176.117 0.133 0.000 1.032 458 I CA -0.973 60.365 61.300 0.064 0.000 1.073 458 I CB 1.308 39.348 38.000 0.066 0.000 1.251 458 I HN 0.568 nan 8.210 nan 0.000 0.426 459 F N 5.510 125.366 119.950 -0.155 0.000 2.635 459 F HA 0.570 5.098 4.527 0.000 0.000 0.314 459 F C -1.411 174.308 175.800 -0.133 0.000 1.119 459 F CA -1.146 56.794 58.000 -0.101 0.000 1.000 459 F CB 0.800 39.766 39.000 -0.056 0.000 1.278 459 F HN 0.083 nan 8.300 nan 0.000 0.446 460 I N 3.305 123.874 120.570 -0.002 0.000 2.598 460 I HA 0.317 4.487 4.170 0.000 0.000 0.284 460 I C 0.891 176.972 176.117 -0.060 0.000 1.140 460 I CA 0.524 61.755 61.300 -0.116 0.000 1.420 460 I CB 0.362 38.358 38.000 -0.005 0.000 1.387 460 I HN 0.929 nan 8.210 nan 0.000 0.553 461 G N 4.298 112.960 108.800 -0.231 0.000 2.552 461 G HA2 0.412 4.372 3.960 0.000 0.000 0.324 461 G HA3 0.412 4.372 3.960 0.000 0.000 0.324 461 G C -0.366 174.551 174.900 0.028 0.000 1.217 461 G CA -0.357 44.686 45.100 -0.094 0.000 0.989 461 G HN 0.518 nan 8.290 nan 0.000 0.490 462 T N -1.152 113.472 114.554 0.117 0.000 2.899 462 T HA 0.458 4.808 4.350 0.000 0.000 0.295 462 T C 0.780 175.523 174.700 0.072 0.000 1.033 462 T CA 0.541 62.751 62.100 0.184 0.000 1.084 462 T CB 0.943 69.909 68.868 0.164 0.000 0.979 462 T HN 1.041 nan 8.240 nan 0.000 0.532 463 A N 3.093 125.958 122.820 0.075 0.000 2.594 463 A HA 0.405 4.725 4.320 0.000 0.000 0.292 463 A C -0.049 177.555 177.584 0.033 0.000 1.026 463 A CA -0.459 51.589 52.037 0.018 0.000 0.983 463 A CB -0.062 18.918 19.000 -0.034 0.000 1.233 463 A HN 0.838 nan 8.150 nan 0.000 0.519 464 D N -1.248 119.186 120.400 0.057 0.000 2.384 464 D HA 0.341 4.981 4.640 0.000 0.000 0.250 464 D C 0.759 177.086 176.300 0.045 0.000 1.029 464 D CA -0.343 53.688 54.000 0.052 0.000 0.990 464 D CB 1.081 41.921 40.800 0.067 0.000 1.175 464 D HN -0.099 nan 8.370 nan 0.000 0.532 465 E N -0.214 120.011 120.200 0.042 0.000 2.409 465 E HA -0.030 4.320 4.350 0.000 0.000 0.198 465 E C 0.055 176.678 176.600 0.038 0.000 1.024 465 E CA 0.557 56.981 56.400 0.039 0.000 0.861 465 E CB 0.005 29.728 29.700 0.038 0.000 0.788 465 E HN 0.302 nan 8.360 nan 0.000 0.521 466 R N 0.497 121.022 120.500 0.042 0.000 2.490 466 R HA 0.197 4.537 4.340 0.000 0.000 0.280 466 R C 0.559 176.886 176.300 0.046 0.000 1.077 466 R CA -0.554 55.571 56.100 0.042 0.000 1.065 466 R CB 0.703 31.029 30.300 0.044 0.000 1.003 466 R HN 0.208 nan 8.270 nan 0.000 0.470 467 I N 2.784 123.380 120.570 0.044 0.000 3.055 467 I HA -0.207 3.964 4.170 0.000 0.000 0.308 467 I C 0.094 176.251 176.117 0.067 0.000 1.224 467 I CA 0.258 61.589 61.300 0.050 0.000 1.443 467 I CB 0.474 38.503 38.000 0.049 0.000 1.318 467 I HN 0.468 nan 8.210 nan 0.000 0.577 468 L N 7.758 129.027 121.223 0.077 0.000 2.628 468 L HA -0.003 4.338 4.340 0.000 0.000 0.274 468 L C 0.095 177.045 176.870 0.133 0.000 1.209 468 L CA 0.498 55.399 54.840 0.101 0.000 0.930 468 L CB -0.531 41.593 42.059 0.108 0.000 1.183 468 L HN 0.556 nan 8.230 nan 0.000 0.492 469 K N 3.706 124.185 120.400 0.133 0.000 2.443 469 K HA 0.598 4.918 4.320 0.000 0.000 0.252 469 K C -2.899 173.808 176.600 0.179 0.000 0.933 469 K CA -2.259 54.105 56.287 0.130 0.000 0.792 469 K CB 1.874 34.418 32.500 0.075 0.000 1.185 469 K HN 0.060 nan 8.250 nan 0.000 0.425 470 P HA -0.100 nan 4.420 nan 0.000 0.261 470 P C -0.911 176.511 177.300 0.203 0.000 1.183 470 P CA 0.246 63.532 63.100 0.309 0.000 0.761 470 P CB 0.092 31.883 31.700 0.151 0.000 0.785 471 H N 3.073 122.239 119.070 0.160 0.000 3.107 471 H HA 0.124 4.680 4.556 0.000 0.000 0.301 471 H C 1.384 176.782 175.328 0.117 0.000 0.981 471 H CA 0.440 56.586 56.048 0.163 0.000 1.443 471 H CB 0.597 30.481 29.762 0.202 0.000 1.479 471 H HN 0.490 nan 8.280 nan 0.000 0.564 472 A N 4.447 127.144 122.820 -0.206 0.000 2.066 472 A HA -0.085 4.235 4.320 0.000 0.000 0.218 472 A C 1.164 178.486 177.584 -0.436 0.000 1.157 472 A CA 0.743 52.572 52.037 -0.347 0.000 0.670 472 A CB -0.166 18.489 19.000 -0.574 0.000 0.804 472 A HN 0.685 nan 8.150 nan 0.000 0.453 473 F N -2.506 117.567 119.950 0.206 0.000 2.664 473 F HA 0.358 4.885 4.527 0.000 0.000 0.303 473 F C -0.350 175.426 175.800 -0.039 0.000 1.092 473 F CA -0.109 57.984 58.000 0.154 0.000 1.305 473 F CB 0.101 39.214 39.000 0.189 0.000 1.054 473 F HN 0.097 nan 8.300 nan 0.000 0.565 474 Y N -0.049 120.460 120.300 0.349 0.000 2.470 474 Y HA 0.520 5.070 4.550 0.000 0.000 0.341 474 Y C -0.407 175.537 175.900 0.073 0.000 1.021 474 Y CA -1.295 56.871 58.100 0.110 0.000 1.025 474 Y CB 1.632 40.074 38.460 -0.029 0.000 1.266 474 Y HN -0.241 nan 8.280 nan 0.000 0.448 475 Q N 1.742 121.640 119.800 0.163 0.000 2.375 475 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 475 Q C -0.891 175.174 176.000 0.108 0.000 1.074 475 Q CA -0.979 54.893 55.803 0.115 0.000 0.808 475 Q CB 3.360 32.138 28.738 0.067 0.000 1.327 475 Q HN 0.616 nan 8.270 nan 0.000 0.441 476 V N 2.810 122.784 119.914 0.101 0.000 2.811 476 V HA 0.133 4.253 4.120 0.000 0.000 0.302 476 V C -0.466 175.705 176.094 0.127 0.000 1.063 476 V CA 0.084 62.435 62.300 0.084 0.000 1.088 476 V CB 0.840 32.698 31.823 0.058 0.000 0.982 476 V HN 0.741 nan 8.190 nan 0.000 0.485 477 H N 6.891 125.989 119.070 0.047 0.000 2.529 477 H HA 0.404 4.960 4.556 0.000 0.000 0.348 477 H C -0.363 175.005 175.328 0.067 0.000 1.079 477 H CA -0.919 55.181 56.048 0.087 0.000 1.198 477 H CB 1.167 31.044 29.762 0.192 0.000 1.521 477 H HN 0.803 nan 8.280 nan 0.000 0.514 478 R N 6.267 126.466 120.500 -0.503 0.000 2.248 478 R HA 0.268 4.608 4.340 0.000 0.000 0.328 478 R C -0.388 175.694 176.300 -0.364 0.000 1.067 478 R CA -0.341 55.560 56.100 -0.330 0.000 0.924 478 R CB 0.020 30.188 30.300 -0.220 0.000 1.013 478 R HN 0.529 nan 8.270 nan 0.000 0.454 479 I N 2.509 123.011 120.570 -0.113 0.000 2.577 479 I HA 0.266 4.436 4.170 0.000 0.000 0.300 479 I C 0.565 176.656 176.117 -0.044 0.000 0.990 479 I CA -0.286 61.007 61.300 -0.011 0.000 1.283 479 I CB 1.969 39.999 38.000 0.049 0.000 1.411 479 I HN 0.587 nan 8.210 nan 0.000 0.515 480 T N 2.347 116.890 114.554 -0.017 0.000 2.843 480 T HA 0.742 5.092 4.350 0.000 0.000 0.302 480 T C -0.552 174.143 174.700 -0.008 0.000 1.232 480 T CA 0.296 62.382 62.100 -0.023 0.000 1.009 480 T CB 1.654 70.508 68.868 -0.022 0.000 1.254 480 T HN 1.172 nan 8.240 nan 0.000 0.504 481 G N 2.354 111.149 108.800 -0.010 0.000 2.434 481 G HA2 0.057 4.017 3.960 0.000 0.000 0.671 481 G HA3 0.057 4.017 3.960 0.000 0.000 0.671 481 G C 0.259 175.157 174.900 -0.003 0.000 1.280 481 G CA 0.526 45.625 45.100 -0.003 0.000 0.975 481 G HN 1.026 nan 8.290 nan 0.000 0.510 482 K N -0.759 119.642 120.400 0.002 0.000 2.023 482 K HA -0.194 4.126 4.320 0.000 0.000 0.227 482 K C 2.543 179.146 176.600 0.004 0.000 1.054 482 K CA 3.530 59.819 56.287 0.004 0.000 0.977 482 K CB -1.160 31.344 32.500 0.007 0.000 0.733 482 K HN 0.693 nan 8.250 nan 0.000 0.451 483 T N 0.139 114.698 114.554 0.008 0.000 2.977 483 T HA -0.027 4.323 4.350 0.000 0.000 0.271 483 T C 0.117 174.816 174.700 -0.000 0.000 1.105 483 T CA 0.978 63.088 62.100 0.015 0.000 1.116 483 T CB -0.085 68.801 68.868 0.030 0.000 0.878 483 T HN 0.023 nan 8.240 nan 0.000 0.509 484 V N 2.903 122.806 119.914 -0.018 0.000 2.287 484 V HA 0.095 4.215 4.120 0.000 0.000 0.246 484 V C 1.588 177.660 176.094 -0.037 0.000 1.165 484 V CA 0.081 62.356 62.300 -0.042 0.000 1.088 484 V CB 0.112 31.906 31.823 -0.048 0.000 1.242 484 V HN 0.323 nan 8.190 nan 0.000 0.497 485 T N 2.929 117.464 114.554 -0.031 0.000 3.098 485 T HA -0.053 4.297 4.350 0.000 0.000 0.266 485 T C 0.836 175.511 174.700 -0.040 0.000 1.145 485 T CA 0.945 63.031 62.100 -0.024 0.000 1.092 485 T CB -0.179 68.683 68.868 -0.009 0.000 0.908 485 T HN 0.661 nan 8.240 nan 0.000 0.526 486 T N 2.375 116.892 114.554 -0.062 0.000 2.786 486 T HA 0.429 4.779 4.350 0.000 0.000 0.283 486 T C 0.119 174.751 174.700 -0.114 0.000 0.992 486 T CA -0.665 61.385 62.100 -0.082 0.000 0.954 486 T CB 1.420 70.235 68.868 -0.088 0.000 0.934 486 T HN 0.407 nan 8.240 nan 0.000 0.440 487 T N 1.224 115.701 114.554 -0.129 0.000 2.795 487 T HA 0.535 4.885 4.350 0.000 0.000 0.314 487 T C 0.088 174.567 174.700 -0.369 0.000 1.069 487 T CA -0.553 61.430 62.100 -0.195 0.000 1.071 487 T CB 0.382 69.159 68.868 -0.151 0.000 0.988 487 T HN 0.758 nan 8.240 nan 0.000 0.543 488 S N 0.464 115.827 115.700 -0.561 0.000 2.558 488 S HA 0.548 5.018 4.470 0.000 0.000 0.277 488 S C -2.015 172.185 174.600 -0.667 0.000 1.143 488 S CA -1.177 56.627 58.200 -0.661 0.000 0.865 488 S CB 0.612 63.639 63.200 -0.289 0.000 1.102 488 S HN 0.799 nan 8.310 nan 0.000 0.454 489 Y N 0.694 120.987 120.300 -0.012 0.000 2.499 489 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 489 Y C 0.038 175.932 175.900 -0.011 0.000 0.987 489 Y CA -1.078 57.014 58.100 -0.013 0.000 1.044 489 Y CB 1.515 39.970 38.460 -0.009 0.000 1.245 489 Y HN 0.954 nan 8.280 nan 0.000 0.461 490 E N 2.097 122.372 120.200 0.125 0.000 2.256 490 E HA 0.782 5.132 4.350 0.000 0.000 0.267 490 E C -1.631 175.002 176.600 0.054 0.000 0.892 490 E CA -1.264 55.173 56.400 0.062 0.000 0.775 490 E CB 2.823 32.534 29.700 0.018 0.000 1.207 490 E HN 0.659 nan 8.360 nan 0.000 0.420 491 K N 1.401 121.822 120.400 0.036 0.000 2.536 491 K HA 0.524 4.844 4.320 0.000 0.000 0.269 491 K C -1.319 175.281 176.600 -0.000 0.000 0.965 491 K CA -0.994 55.303 56.287 0.017 0.000 0.860 491 K CB 1.181 33.690 32.500 0.016 0.000 1.423 491 K HN 0.349 nan 8.250 nan 0.000 0.438 492 I N 1.119 121.681 120.570 -0.014 0.000 2.488 492 I HA 0.312 4.482 4.170 0.000 0.000 0.299 492 I C -0.790 175.298 176.117 -0.049 0.000 0.984 492 I CA -0.724 60.560 61.300 -0.028 0.000 1.250 492 I CB 2.023 40.008 38.000 -0.025 0.000 1.389 492 I HN 0.433 nan 8.210 nan 0.000 0.488 493 V N 5.238 125.108 119.914 -0.073 0.000 2.445 493 V HA 0.713 4.833 4.120 0.000 0.000 0.283 493 V C 0.532 176.563 176.094 -0.106 0.000 1.014 493 V CA 0.029 62.269 62.300 -0.100 0.000 0.852 493 V CB 0.243 31.983 31.823 -0.139 0.000 1.021 493 V HN 1.121 nan 8.190 nan 0.000 0.435 494 G N 5.164 113.912 108.800 -0.087 0.000 2.536 494 G HA2 -0.272 3.688 3.960 0.000 0.000 0.277 494 G HA3 -0.272 3.688 3.960 0.000 0.000 0.277 494 G C 0.432 175.292 174.900 -0.067 0.000 1.155 494 G CA 0.615 45.666 45.100 -0.080 0.000 0.960 494 G HN 0.619 nan 8.290 nan 0.000 0.544 495 N N 1.280 119.938 118.700 -0.069 0.000 2.187 495 N HA 0.232 4.972 4.740 0.000 0.000 0.212 495 N C 0.154 175.634 175.510 -0.049 0.000 1.152 495 N CA 0.856 53.871 53.050 -0.058 0.000 0.872 495 N CB 0.796 39.242 38.487 -0.069 0.000 1.025 495 N HN 0.528 nan 8.380 nan 0.000 0.514 496 T N 0.964 115.482 114.554 -0.060 0.000 2.837 496 T HA 0.224 4.574 4.350 0.000 0.000 0.285 496 T C 0.302 174.984 174.700 -0.030 0.000 0.984 496 T CA -0.326 61.749 62.100 -0.042 0.000 1.049 496 T CB 1.887 70.698 68.868 -0.095 0.000 0.947 496 T HN -0.104 nan 8.240 nan 0.000 0.472 497 K N 2.952 123.361 120.400 0.015 0.000 2.248 497 K HA 0.494 4.814 4.320 0.000 0.000 0.281 497 K C -1.119 175.508 176.600 0.046 0.000 1.054 497 K CA -0.396 55.906 56.287 0.024 0.000 0.903 497 K CB 0.352 32.877 32.500 0.041 0.000 1.077 497 K HN 0.328 nan 8.250 nan 0.000 0.474 498 V N 5.473 125.404 119.914 0.029 0.000 2.581 498 V HA 0.502 4.622 4.120 0.000 0.000 0.303 498 V C -1.001 175.127 176.094 0.058 0.000 1.041 498 V CA -1.077 61.258 62.300 0.060 0.000 0.907 498 V CB 1.542 33.374 31.823 0.016 0.000 0.994 498 V HN 0.707 nan 8.190 nan 0.000 0.442 499 L N 3.750 125.015 121.223 0.070 0.000 2.356 499 L HA 0.646 4.986 4.340 0.000 0.000 0.277 499 L C -0.412 176.486 176.870 0.046 0.000 0.996 499 L CA -0.032 54.832 54.840 0.040 0.000 0.822 499 L CB 1.658 43.726 42.059 0.014 0.000 1.256 499 L HN 0.815 nan 8.230 nan 0.000 0.413 500 E N 3.974 124.197 120.200 0.039 0.000 2.179 500 E HA 0.580 4.930 4.350 0.000 0.000 0.275 500 E C -1.300 175.264 176.600 -0.060 0.000 0.945 500 E CA -0.613 55.812 56.400 0.042 0.000 0.792 500 E CB 1.371 31.141 29.700 0.117 0.000 1.125 500 E HN 0.631 nan 8.360 nan 0.000 0.397 501 I N 5.100 125.643 120.570 -0.046 0.000 2.910 501 I HA 0.409 4.579 4.170 0.000 0.000 0.310 501 I C -2.352 173.728 176.117 -0.062 0.000 1.043 501 I CA -2.564 58.673 61.300 -0.105 0.000 1.053 501 I CB 2.222 40.176 38.000 -0.076 0.000 1.242 501 I HN 0.472 nan 8.210 nan 0.000 0.452 502 P HA 0.250 nan 4.420 nan 0.000 0.297 502 P C -1.089 176.179 177.300 -0.054 0.000 1.319 502 P CA -0.442 62.639 63.100 -0.032 0.000 0.810 502 P CB 1.301 32.994 31.700 -0.011 0.000 0.947 503 L N 4.177 125.359 121.223 -0.067 0.000 2.272 503 L HA 0.327 4.667 4.340 0.000 0.000 0.284 503 L C 0.277 177.101 176.870 -0.076 0.000 1.045 503 L CA -0.042 54.738 54.840 -0.099 0.000 0.842 503 L CB 0.214 42.178 42.059 -0.157 0.000 1.224 503 L HN 0.321 nan 8.230 nan 0.000 0.430 504 E N 5.915 126.088 120.200 -0.045 0.000 2.156 504 E HA 0.288 4.638 4.350 0.000 0.000 0.279 504 E C -1.736 174.872 176.600 0.013 0.000 0.965 504 E CA -1.673 54.723 56.400 -0.007 0.000 0.789 504 E CB 1.363 31.062 29.700 -0.001 0.000 1.098 504 E HN 0.371 nan 8.360 nan 0.000 0.397 505 P HA -0.305 nan 4.420 nan 0.000 0.217 505 P C 1.020 178.341 177.300 0.035 0.000 1.151 505 P CA 1.662 64.810 63.100 0.081 0.000 0.849 505 P CB 0.124 31.883 31.700 0.099 0.000 0.787 506 K N -1.406 119.007 120.400 0.022 0.000 2.283 506 K HA -0.040 4.280 4.320 0.000 0.000 0.202 506 K C 0.951 177.551 176.600 0.000 0.000 1.048 506 K CA 1.271 57.564 56.287 0.010 0.000 0.948 506 K CB -0.456 32.049 32.500 0.009 0.000 0.742 506 K HN 0.100 nan 8.250 nan 0.000 0.458 507 N N 1.491 120.187 118.700 -0.007 0.000 2.214 507 N HA 0.034 4.774 4.740 0.000 0.000 0.214 507 N C -0.744 174.746 175.510 -0.034 0.000 1.132 507 N CA 0.015 53.052 53.050 -0.021 0.000 0.856 507 N CB 0.391 38.860 38.487 -0.030 0.000 1.020 507 N HN 0.211 nan 8.380 nan 0.000 0.509 508 N N 1.389 120.076 118.700 -0.021 0.000 2.754 508 N HA -0.177 4.563 4.740 0.000 0.000 0.248 508 N C -0.197 175.269 175.510 -0.074 0.000 1.093 508 N CA 0.451 53.481 53.050 -0.034 0.000 0.699 508 N CB -1.015 37.444 38.487 -0.047 0.000 1.016 508 N HN 0.189 nan 8.380 nan 0.000 0.552 509 M N -3.103 116.462 119.600 -0.057 0.000 2.612 509 M HA -0.247 4.233 4.480 0.000 0.000 0.194 509 M C 0.408 176.618 176.300 -0.151 0.000 0.530 509 M CA 1.205 56.438 55.300 -0.112 0.000 0.548 509 M CB -2.177 30.346 32.600 -0.129 0.000 2.013 509 M HN 0.460 nan 8.290 nan 0.000 0.711 510 R N 0.371 120.797 120.500 -0.124 0.000 2.294 510 R HA 0.731 5.071 4.340 0.000 0.000 0.319 510 R C -0.424 175.811 176.300 -0.107 0.000 0.984 510 R CA 0.359 56.384 56.100 -0.125 0.000 0.861 510 R CB 1.168 31.410 30.300 -0.097 0.000 1.104 510 R HN 0.313 nan 8.270 nan 0.000 0.451 511 A N 2.750 125.494 122.820 -0.128 0.000 2.401 511 A HA 0.526 4.846 4.320 0.000 0.000 0.310 511 A C -0.957 176.559 177.584 -0.114 0.000 1.075 511 A CA -0.627 51.341 52.037 -0.115 0.000 0.746 511 A CB 2.078 21.002 19.000 -0.128 0.000 1.277 511 A HN 0.633 nan 8.150 nan 0.000 0.425 512 T N 3.080 117.588 114.554 -0.077 0.000 2.756 512 T HA 0.375 4.725 4.350 0.000 0.000 0.290 512 T C 0.079 174.749 174.700 -0.049 0.000 0.985 512 T CA -0.178 61.894 62.100 -0.046 0.000 0.955 512 T CB 0.254 69.118 68.868 -0.007 0.000 0.930 512 T HN 0.400 nan 8.240 nan 0.000 0.451 513 I N 4.931 125.478 120.570 -0.038 0.000 2.204 513 I HA 0.172 4.342 4.170 0.000 0.000 0.291 513 I C 0.783 176.862 176.117 -0.063 0.000 1.153 513 I CA -0.410 60.877 61.300 -0.021 0.000 1.546 513 I CB -0.741 37.290 38.000 0.051 0.000 1.490 513 I HN 0.650 nan 8.210 nan 0.000 0.697 514 D N 1.497 121.800 120.400 -0.161 0.000 2.402 514 D HA -0.006 4.634 4.640 0.000 0.000 0.216 514 D C 1.129 177.252 176.300 -0.294 0.000 1.128 514 D CA -0.163 53.567 54.000 -0.451 0.000 0.833 514 D CB -0.331 40.184 40.800 -0.475 0.000 0.971 514 D HN 0.485 nan 8.370 nan 0.000 0.503 515 C N -1.145 118.064 119.300 -0.152 0.000 3.115 515 C HA 0.860 5.320 4.460 0.000 0.000 0.277 515 C C 0.597 175.554 174.990 -0.054 0.000 1.460 515 C CA -0.626 58.333 59.018 -0.099 0.000 1.789 515 C CB -0.893 26.789 27.740 -0.098 0.000 2.674 515 C HN 0.303 nan 8.230 nan 0.000 0.582 516 A N 0.778 123.576 122.820 -0.038 0.000 2.318 516 A HA 0.832 5.152 4.320 0.000 0.000 0.317 516 A C 0.244 177.849 177.584 0.035 0.000 1.159 516 A CA 0.435 52.474 52.037 0.003 0.000 0.799 516 A CB 0.528 19.529 19.000 0.003 0.000 1.194 516 A HN 0.919 nan 8.150 nan 0.000 0.479 517 G N 0.510 109.396 108.800 0.145 0.000 2.644 517 G HA2 0.655 4.615 3.960 0.000 0.000 0.307 517 G HA3 0.655 4.615 3.960 0.000 0.000 0.307 517 G C -0.877 174.137 174.900 0.190 0.000 1.250 517 G CA -0.710 44.532 45.100 0.237 0.000 0.996 517 G HN 0.674 nan 8.290 nan 0.000 0.489 518 I N 0.643 121.339 120.570 0.209 0.000 2.410 518 I HA 0.260 4.431 4.170 0.000 0.000 0.286 518 I C -1.015 175.004 176.117 -0.164 0.000 1.009 518 I CA -0.634 60.715 61.300 0.083 0.000 1.111 518 I CB 1.911 39.967 38.000 0.094 0.000 1.262 518 I HN 0.203 nan 8.210 nan 0.000 0.443 519 L N 7.256 128.348 121.223 -0.218 0.000 2.292 519 L HA 0.457 4.798 4.340 0.000 0.000 0.284 519 L C -0.214 176.450 176.870 -0.345 0.000 1.065 519 L CA -0.166 54.374 54.840 -0.500 0.000 0.806 519 L CB 0.935 42.854 42.059 -0.234 0.000 1.175 519 L HN 0.425 nan 8.230 nan 0.000 0.431 520 K N 5.200 125.260 120.400 -0.568 0.000 2.213 520 K HA 0.563 4.883 4.320 0.000 0.000 0.270 520 K C -1.313 174.993 176.600 -0.490 0.000 1.002 520 K CA -0.235 55.592 56.287 -0.766 0.000 0.868 520 K CB 0.621 32.456 32.500 -1.108 0.000 1.093 520 K HN 0.700 nan 8.250 nan 0.000 0.454 521 L N 4.327 125.358 121.223 -0.320 0.000 2.399 521 L HA 0.512 4.852 4.340 0.000 0.000 0.265 521 L C 0.546 177.464 176.870 0.079 0.000 1.089 521 L CA -1.138 53.663 54.840 -0.065 0.000 0.802 521 L CB 1.199 43.231 42.059 -0.045 0.000 1.180 521 L HN 0.547 nan 8.230 nan 0.000 0.454 522 R N 1.700 122.290 120.500 0.149 0.000 2.316 522 R HA 0.121 4.462 4.340 0.000 0.000 0.314 522 R C 0.569 176.992 176.300 0.206 0.000 1.069 522 R CA -0.180 56.028 56.100 0.180 0.000 0.959 522 R CB 0.244 30.614 30.300 0.117 0.000 0.987 522 R HN 0.663 nan 8.270 nan 0.000 0.446 523 N N 2.293 121.129 118.700 0.227 0.000 2.060 523 N HA -0.314 4.426 4.740 0.000 0.000 0.195 523 N C 1.783 177.444 175.510 0.251 0.000 1.028 523 N CA 1.611 54.847 53.050 0.309 0.000 0.861 523 N CB -0.175 38.334 38.487 0.035 0.000 1.029 523 N HN 0.661 nan 8.380 nan 0.000 0.428 524 A N 1.747 124.645 122.820 0.129 0.000 1.873 524 A HA -0.255 4.065 4.320 0.000 0.000 0.218 524 A C 1.751 179.383 177.584 0.081 0.000 1.193 524 A CA 2.083 54.172 52.037 0.087 0.000 0.629 524 A CB -0.598 18.432 19.000 0.049 0.000 0.826 524 A HN 0.191 nan 8.150 nan 0.000 0.447 525 D N -0.088 120.357 120.400 0.074 0.000 2.104 525 D HA -0.137 4.503 4.640 0.000 0.000 0.194 525 D C 1.853 178.166 176.300 0.022 0.000 0.994 525 D CA 1.128 55.153 54.000 0.042 0.000 0.830 525 D CB -0.330 40.491 40.800 0.036 0.000 0.959 525 D HN 0.344 nan 8.370 nan 0.000 0.452 526 I N 1.200 121.785 120.570 0.026 0.000 2.252 526 I HA -0.155 4.015 4.170 0.000 0.000 0.245 526 I C 2.022 178.105 176.117 -0.056 0.000 1.102 526 I CA 1.081 62.326 61.300 -0.092 0.000 1.385 526 I CB -0.886 36.903 38.000 -0.352 0.000 1.064 526 I HN 0.114 nan 8.210 nan 0.000 0.414 527 E N 0.241 120.491 120.200 0.083 0.000 2.268 527 E HA -0.171 4.179 4.350 0.000 0.000 0.195 527 E C 1.955 178.580 176.600 0.042 0.000 0.995 527 E CA 0.610 57.067 56.400 0.096 0.000 0.836 527 E CB -0.026 29.775 29.700 0.167 0.000 0.763 527 E HN 0.247 nan 8.360 nan 0.000 0.491 528 L N 0.751 121.991 121.223 0.029 0.000 2.376 528 L HA -0.035 4.306 4.340 0.000 0.000 0.219 528 L C 1.336 178.205 176.870 -0.002 0.000 1.133 528 L CA 0.765 55.614 54.840 0.015 0.000 0.816 528 L CB -0.450 41.618 42.059 0.015 0.000 0.933 528 L HN -0.031 nan 8.230 nan 0.000 0.449 529 R N 1.888 122.377 120.500 -0.018 0.000 2.458 529 R HA -0.019 4.321 4.340 0.000 0.000 0.303 529 R C -0.139 176.146 176.300 -0.025 0.000 1.013 529 R CA -0.064 56.016 56.100 -0.032 0.000 1.026 529 R CB 0.192 30.455 30.300 -0.062 0.000 0.948 529 R HN 0.122 nan 8.270 nan 0.000 0.417 530 K N 3.234 123.623 120.400 -0.019 0.000 2.472 530 K HA 0.005 4.325 4.320 0.000 0.000 0.280 530 K C 0.976 177.565 176.600 -0.018 0.000 1.028 530 K CA 0.940 57.218 56.287 -0.014 0.000 1.045 530 K CB 0.528 33.021 32.500 -0.012 0.000 0.902 530 K HN 0.976 nan 8.250 nan 0.000 0.478 531 G N 2.083 110.876 108.800 -0.013 0.000 2.284 531 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 531 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 531 G C 0.035 174.925 174.900 -0.016 0.000 1.021 531 G CA 0.092 45.184 45.100 -0.013 0.000 0.619 531 G HN 0.584 nan 8.290 nan 0.000 0.510 532 E N 1.482 121.667 120.200 -0.025 0.000 2.338 532 E HA 0.574 4.924 4.350 0.000 0.000 0.272 532 E C 1.273 177.873 176.600 0.001 0.000 1.029 532 E CA 0.763 57.143 56.400 -0.032 0.000 0.872 532 E CB 0.867 30.521 29.700 -0.076 0.000 1.015 532 E HN 0.558 nan 8.360 nan 0.000 0.417 533 T N -0.075 114.488 114.554 0.015 0.000 3.111 533 T HA 0.245 4.595 4.350 0.000 0.000 0.284 533 T C -0.144 174.597 174.700 0.068 0.000 0.983 533 T CA -0.599 61.524 62.100 0.039 0.000 0.900 533 T CB 0.060 68.945 68.868 0.028 0.000 1.132 533 T HN 0.271 nan 8.240 nan 0.000 0.531 534 D N 1.751 122.205 120.400 0.090 0.000 2.302 534 D HA 0.366 5.007 4.640 0.000 0.000 0.248 534 D C -0.049 176.425 176.300 0.290 0.000 1.094 534 D CA -0.171 53.926 54.000 0.162 0.000 0.897 534 D CB 1.487 42.384 40.800 0.162 0.000 1.200 534 D HN 0.385 nan 8.370 nan 0.000 0.429 535 I N 1.208 121.887 120.570 0.181 0.000 2.353 535 I HA 0.184 4.354 4.170 0.000 0.000 0.293 535 I C 1.617 177.577 176.117 -0.262 0.000 0.992 535 I CA -0.467 60.869 61.300 0.061 0.000 1.268 535 I CB 1.899 39.901 38.000 0.002 0.000 1.387 535 I HN 0.435 nan 8.210 nan 0.000 0.478 536 G N 5.372 113.718 108.800 -0.756 0.000 2.395 536 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 536 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 536 G C 0.972 175.526 174.900 -0.577 0.000 1.177 536 G CA -0.185 43.969 45.100 -1.577 0.000 0.794 536 G HN 0.580 nan 8.290 nan 0.000 0.532 537 R N 1.015 121.331 120.500 -0.308 0.000 2.501 537 R HA 0.039 4.379 4.340 0.000 0.000 0.319 537 R C 0.328 176.562 176.300 -0.109 0.000 0.913 537 R CA 0.769 56.778 56.100 -0.152 0.000 1.104 537 R CB -0.126 30.121 30.300 -0.089 0.000 0.901 537 R HN 0.349 nan 8.270 nan 0.000 0.407 538 K N 1.195 121.552 120.400 -0.071 0.000 3.500 538 K HA -0.294 4.026 4.320 0.000 0.000 0.313 538 K C -0.337 176.252 176.600 -0.018 0.000 1.338 538 K CA 1.573 57.839 56.287 -0.036 0.000 0.963 538 K CB -1.297 31.183 32.500 -0.033 0.000 1.267 538 K HN 0.786 nan 8.250 nan 0.000 0.448 539 N N 1.173 119.858 118.700 -0.025 0.000 3.105 539 N HA 0.081 4.821 4.740 0.000 0.000 0.256 539 N C 0.431 176.032 175.510 0.151 0.000 1.174 539 N CA 0.323 53.413 53.050 0.067 0.000 1.030 539 N CB 0.512 39.036 38.487 0.062 0.000 1.305 539 N HN 0.275 nan 8.380 nan 0.000 0.509 540 T N -1.360 113.235 114.554 0.069 0.000 3.085 540 T HA 0.293 4.644 4.350 0.000 0.000 0.264 540 T C 0.635 175.229 174.700 -0.177 0.000 1.019 540 T CA -0.324 61.797 62.100 0.036 0.000 0.910 540 T CB 0.196 69.097 68.868 0.055 0.000 1.059 540 T HN 0.219 nan 8.240 nan 0.000 0.542 541 R N 1.142 121.549 120.500 -0.154 0.000 2.486 541 R HA 0.726 5.066 4.340 0.000 0.000 0.286 541 R C -0.306 175.807 176.300 -0.313 0.000 0.999 541 R CA -0.586 55.398 56.100 -0.194 0.000 0.993 541 R CB 1.895 32.146 30.300 -0.081 0.000 1.084 541 R HN 0.321 nan 8.270 nan 0.000 0.487 542 V N -1.096 118.616 119.914 -0.335 0.000 3.181 542 V HA 0.692 4.812 4.120 0.000 0.000 0.307 542 V C -1.061 174.898 176.094 -0.225 0.000 1.310 542 V CA -1.203 60.891 62.300 -0.344 0.000 1.067 542 V CB 2.468 33.948 31.823 -0.571 0.000 1.081 542 V HN 0.709 nan 8.190 nan 0.000 0.453 543 R N 0.463 120.831 120.500 -0.219 0.000 2.564 543 R HA 0.640 4.980 4.340 0.000 0.000 0.284 543 R C -1.510 174.592 176.300 -0.330 0.000 1.031 543 R CA -0.726 55.241 56.100 -0.221 0.000 0.904 543 R CB 2.190 32.385 30.300 -0.176 0.000 1.199 543 R HN 0.755 nan 8.270 nan 0.000 0.443 544 L N 3.262 124.267 121.223 -0.364 0.000 2.418 544 L HA 0.233 4.573 4.340 0.000 0.000 0.274 544 L C -0.286 176.061 176.870 -0.873 0.000 1.135 544 L CA -0.317 54.165 54.840 -0.597 0.000 0.870 544 L CB 0.857 42.588 42.059 -0.547 0.000 1.154 544 L HN 0.263 nan 8.230 nan 0.000 0.462 545 V N 4.495 123.785 119.914 -1.039 0.000 2.398 545 V HA 0.417 4.537 4.120 0.000 0.000 0.286 545 V C -0.261 175.251 176.094 -0.969 0.000 1.026 545 V CA -0.452 61.236 62.300 -1.020 0.000 0.868 545 V CB 1.209 32.157 31.823 -1.458 0.000 0.982 545 V HN 0.340 nan 8.190 nan 0.000 0.443 546 F N 4.142 123.977 119.950 -0.191 0.000 2.492 546 F HA 0.885 5.412 4.527 0.000 0.000 0.327 546 F C 0.336 176.109 175.800 -0.044 0.000 1.079 546 F CA -0.866 57.080 58.000 -0.090 0.000 0.967 546 F CB 1.904 40.858 39.000 -0.076 0.000 1.169 546 F HN 0.560 nan 8.300 nan 0.000 0.472 547 R N 0.650 121.244 120.500 0.156 0.000 2.594 547 R HA 0.832 5.173 4.340 0.000 0.000 0.265 547 R C -2.591 173.656 176.300 -0.089 0.000 1.070 547 R CA -0.889 55.231 56.100 0.034 0.000 0.909 547 R CB 1.830 32.155 30.300 0.042 0.000 1.243 547 R HN 0.592 nan 8.270 nan 0.000 0.455 548 V N 2.148 121.956 119.914 -0.176 0.000 2.914 548 V HA 0.563 4.683 4.120 0.000 0.000 0.314 548 V C -1.305 174.596 176.094 -0.322 0.000 1.084 548 V CA -0.660 61.505 62.300 -0.226 0.000 0.963 548 V CB 2.310 34.038 31.823 -0.158 0.000 1.025 548 V HN 0.900 nan 8.190 nan 0.000 0.432 549 H N 6.022 125.078 119.070 -0.024 0.000 2.551 549 H HA 0.499 5.055 4.556 0.000 0.000 0.321 549 H C -0.626 174.671 175.328 -0.052 0.000 1.028 549 H CA -0.306 55.736 56.048 -0.009 0.000 1.215 549 H CB 1.560 31.327 29.762 0.008 0.000 1.414 549 H HN 0.512 nan 8.280 nan 0.000 0.480 550 I N 6.289 126.896 120.570 0.062 0.000 2.306 550 I HA 0.159 4.330 4.170 0.000 0.000 0.288 550 I C -2.165 174.013 176.117 0.102 0.000 1.036 550 I CA -1.874 59.419 61.300 -0.011 0.000 1.221 550 I CB 1.710 39.596 38.000 -0.190 0.000 1.385 550 I HN 0.219 nan 8.210 nan 0.000 0.472 551 P HA 0.182 nan 4.420 nan 0.000 0.286 551 P C -0.727 176.659 177.300 0.142 0.000 1.321 551 P CA -0.231 62.937 63.100 0.112 0.000 0.790 551 P CB 0.635 32.386 31.700 0.086 0.000 0.897 552 E N 1.650 121.941 120.200 0.150 0.000 2.200 552 E HA 0.085 4.435 4.350 0.000 0.000 0.283 552 E C 1.209 177.869 176.600 0.101 0.000 1.015 552 E CA -0.276 56.218 56.400 0.156 0.000 0.819 552 E CB 0.748 30.551 29.700 0.172 0.000 1.081 552 E HN 0.408 nan 8.360 nan 0.000 0.397 553 S N 1.356 117.107 115.700 0.086 0.000 2.512 553 S HA -0.210 4.260 4.470 0.000 0.000 0.253 553 S C 1.445 176.074 174.600 0.049 0.000 0.984 553 S CA 1.223 59.457 58.200 0.058 0.000 0.962 553 S CB -0.373 62.854 63.200 0.045 0.000 0.747 553 S HN 0.443 nan 8.310 nan 0.000 0.525 554 S N -0.074 115.660 115.700 0.056 0.000 2.743 554 S HA 0.570 5.040 4.470 0.000 0.000 0.230 554 S C 1.502 176.128 174.600 0.045 0.000 0.950 554 S CA 0.086 58.313 58.200 0.045 0.000 0.976 554 S CB -0.493 62.734 63.200 0.045 0.000 0.779 554 S HN 1.154 nan 8.310 nan 0.000 0.487 555 G N 2.259 111.087 108.800 0.046 0.000 2.900 555 G HA2 -0.356 3.605 3.960 0.000 0.000 0.223 555 G HA3 -0.356 3.605 3.960 0.000 0.000 0.223 555 G C 0.269 175.198 174.900 0.048 0.000 1.293 555 G CA -0.019 45.106 45.100 0.041 0.000 0.792 555 G HN 0.849 nan 8.290 nan 0.000 0.527 556 R N 1.047 121.583 120.500 0.059 0.000 2.637 556 R HA 0.711 5.051 4.340 0.000 0.000 0.269 556 R C -0.266 176.089 176.300 0.092 0.000 1.089 556 R CA -0.388 55.754 56.100 0.070 0.000 1.177 556 R CB 0.109 30.453 30.300 0.073 0.000 1.091 556 R HN 0.453 nan 8.270 nan 0.000 0.540 557 I N 0.122 120.752 120.570 0.100 0.000 2.436 557 I HA 0.259 4.429 4.170 0.000 0.000 0.289 557 I C -0.830 175.389 176.117 0.170 0.000 1.010 557 I CA -1.053 60.323 61.300 0.126 0.000 1.098 557 I CB 2.222 40.276 38.000 0.089 0.000 1.266 557 I HN 0.335 nan 8.210 nan 0.000 0.434 558 V N 4.550 124.589 119.914 0.209 0.000 2.389 558 V HA 0.303 4.423 4.120 0.000 0.000 0.264 558 V C 0.212 176.435 176.094 0.214 0.000 1.049 558 V CA -0.298 62.145 62.300 0.238 0.000 0.932 558 V CB 0.468 32.518 31.823 0.378 0.000 1.011 558 V HN 0.785 nan 8.190 nan 0.000 0.475 559 S N 7.068 122.907 115.700 0.232 0.000 2.410 559 S HA 0.640 5.110 4.470 0.000 0.000 0.304 559 S C -0.233 174.440 174.600 0.121 0.000 1.095 559 S CA -0.458 57.874 58.200 0.220 0.000 1.089 559 S CB 0.474 63.893 63.200 0.366 0.000 0.968 559 S HN 0.508 nan 8.310 nan 0.000 0.480 560 L N 2.984 124.230 121.223 0.038 0.000 2.334 560 L HA 0.654 4.994 4.340 0.000 0.000 0.272 560 L C -0.058 176.830 176.870 0.030 0.000 1.020 560 L CA -0.676 54.195 54.840 0.052 0.000 0.812 560 L CB 1.569 43.660 42.059 0.053 0.000 1.264 560 L HN 0.536 nan 8.230 nan 0.000 0.439 561 Q N 1.011 120.850 119.800 0.065 0.000 2.309 561 Q HA 0.678 5.018 4.340 0.000 0.000 0.273 561 Q C -1.336 174.710 176.000 0.077 0.000 1.040 561 Q CA -0.389 55.460 55.803 0.076 0.000 0.834 561 Q CB 2.583 31.383 28.738 0.102 0.000 1.345 561 Q HN 0.837 nan 8.270 nan 0.000 0.414 562 T N 0.712 115.323 114.554 0.094 0.000 2.886 562 T HA 0.823 5.173 4.350 0.000 0.000 0.292 562 T C -1.046 173.705 174.700 0.085 0.000 1.012 562 T CA -0.265 61.898 62.100 0.105 0.000 0.982 562 T CB 1.432 70.385 68.868 0.141 0.000 1.018 562 T HN 0.646 nan 8.240 nan 0.000 0.451 563 A N 2.119 124.958 122.820 0.031 0.000 2.340 563 A HA 0.891 5.211 4.320 0.000 0.000 0.331 563 A C 0.727 178.313 177.584 0.004 0.000 1.140 563 A CA -0.078 51.928 52.037 -0.053 0.000 0.801 563 A CB 0.666 19.622 19.000 -0.075 0.000 1.234 563 A HN 1.549 nan 8.150 nan 0.000 0.469 564 S N 1.699 117.376 115.700 -0.039 0.000 2.681 564 S HA 0.328 4.798 4.470 0.000 0.000 0.270 564 S C 0.078 174.665 174.600 -0.023 0.000 1.209 564 S CA -0.677 57.536 58.200 0.021 0.000 0.988 564 S CB 0.148 63.370 63.200 0.036 0.000 1.006 564 S HN 0.747 nan 8.310 nan 0.000 0.558 565 N N 2.268 120.962 118.700 -0.010 0.000 2.453 565 N HA 0.223 4.963 4.740 0.000 0.000 0.253 565 N C -2.374 173.109 175.510 -0.045 0.000 1.252 565 N CA -1.080 51.955 53.050 -0.024 0.000 0.917 565 N CB 0.133 38.609 38.487 -0.019 0.000 1.117 565 N HN 0.567 nan 8.380 nan 0.000 0.442 566 P HA 0.050 nan 4.420 nan 0.000 0.269 566 P C -0.767 176.498 177.300 -0.059 0.000 1.217 566 P CA 0.590 63.652 63.100 -0.063 0.000 0.783 566 P CB 0.797 32.467 31.700 -0.051 0.000 0.898 567 I N 0.209 120.730 120.570 -0.082 0.000 2.647 567 I HA 0.280 4.450 4.170 0.000 0.000 0.295 567 I C 0.150 176.227 176.117 -0.066 0.000 1.078 567 I CA -0.976 60.293 61.300 -0.052 0.000 1.048 567 I CB 2.202 40.158 38.000 -0.074 0.000 1.239 567 I HN 0.203 nan 8.210 nan 0.000 0.421 568 E N 3.868 124.079 120.200 0.019 0.000 2.081 568 E HA 0.283 4.633 4.350 0.000 0.000 0.281 568 E C -0.307 176.272 176.600 -0.034 0.000 0.986 568 E CA -0.318 56.081 56.400 -0.002 0.000 0.796 568 E CB 0.918 30.672 29.700 0.090 0.000 1.085 568 E HN 0.677 nan 8.360 nan 0.000 0.398 569 C N 2.812 122.053 119.300 -0.098 0.000 2.673 569 C HA 0.168 4.628 4.460 0.000 0.000 0.264 569 C C 0.917 175.912 174.990 0.007 0.000 1.304 569 C CA 0.256 59.245 59.018 -0.048 0.000 1.727 569 C CB -1.166 26.484 27.740 -0.150 0.000 1.932 569 C HN 0.719 nan 8.230 nan 0.000 0.563 570 S N 1.031 116.729 115.700 -0.003 0.000 2.505 570 S HA 0.087 4.557 4.470 0.000 0.000 0.276 570 S C 0.884 175.463 174.600 -0.034 0.000 1.274 570 S CA -0.109 58.102 58.200 0.017 0.000 1.053 570 S CB 0.646 63.860 63.200 0.024 0.000 0.919 570 S HN 0.545 nan 8.310 nan 0.000 0.490 571 Q N 2.679 122.474 119.800 -0.008 0.000 2.226 571 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 571 Q C 2.041 178.025 176.000 -0.026 0.000 0.975 571 Q CA 1.195 56.978 55.803 -0.034 0.000 0.866 571 Q CB -0.037 28.699 28.738 -0.004 0.000 0.915 571 Q HN 0.900 nan 8.270 nan 0.000 0.440 572 R N -0.226 120.275 120.500 0.002 0.000 2.055 572 R HA -0.051 4.289 4.340 0.000 0.000 0.221 572 R C 2.513 178.834 176.300 0.035 0.000 1.154 572 R CA 1.367 57.486 56.100 0.031 0.000 0.975 572 R CB -0.191 30.127 30.300 0.030 0.000 0.869 572 R HN 0.277 nan 8.270 nan 0.000 0.437 573 S N 0.243 115.944 115.700 0.002 0.000 2.447 573 S HA -0.038 4.432 4.470 0.000 0.000 0.233 573 S C 2.042 176.625 174.600 -0.028 0.000 1.006 573 S CA 0.869 59.065 58.200 -0.006 0.000 0.957 573 S CB -0.043 63.152 63.200 -0.009 0.000 0.773 573 S HN 0.433 nan 8.310 nan 0.000 0.507 574 A N 1.308 124.065 122.820 -0.104 0.000 1.969 574 A HA -0.062 4.258 4.320 0.000 0.000 0.218 574 A C 2.062 179.569 177.584 -0.128 0.000 1.169 574 A CA 1.682 53.530 52.037 -0.315 0.000 0.635 574 A CB -0.930 17.695 19.000 -0.624 0.000 0.810 574 A HN 0.786 nan 8.150 nan 0.000 0.445 575 H N -1.447 117.558 119.070 -0.108 0.000 2.547 575 H HA 0.196 4.752 4.556 0.000 0.000 0.272 575 H C 1.796 177.125 175.328 0.003 0.000 0.971 575 H CA 1.379 57.407 56.048 -0.034 0.000 1.245 575 H CB 0.178 29.918 29.762 -0.036 0.000 1.440 575 H HN 0.484 nan 8.280 nan 0.000 0.540 576 E N 0.042 120.216 120.200 -0.043 0.000 2.075 576 E HA 0.120 4.470 4.350 0.000 0.000 0.190 576 E C -0.066 176.507 176.600 -0.046 0.000 0.969 576 E CA 0.360 56.718 56.400 -0.071 0.000 0.815 576 E CB 0.244 29.945 29.700 0.002 0.000 0.776 576 E HN 0.405 nan 8.360 nan 0.000 0.457 577 L N 3.177 124.398 121.223 -0.004 0.000 2.312 577 L HA 0.410 4.750 4.340 0.000 0.000 0.281 577 L C -2.064 174.846 176.870 0.068 0.000 1.070 577 L CA -2.343 52.512 54.840 0.024 0.000 0.805 577 L CB 0.803 42.874 42.059 0.020 0.000 1.174 577 L HN 0.072 nan 8.230 nan 0.000 0.434 578 P HA 0.187 nan 4.420 nan 0.000 0.275 578 P C -1.122 176.287 177.300 0.180 0.000 1.227 578 P CA -0.170 63.053 63.100 0.205 0.000 0.781 578 P CB 1.161 33.036 31.700 0.292 0.000 0.906 579 M N 2.292 121.984 119.600 0.153 0.000 2.151 579 M HA 0.227 4.707 4.480 0.000 0.000 0.290 579 M C -0.664 175.687 176.300 0.085 0.000 0.965 579 M CA -1.044 54.304 55.300 0.080 0.000 0.930 579 M CB 2.417 35.013 32.600 -0.007 0.000 1.560 579 M HN 0.008 nan 8.290 nan 0.000 0.438 580 V N 3.380 123.379 119.914 0.143 0.000 2.405 580 V HA 0.071 4.191 4.120 0.000 0.000 0.264 580 V C 1.090 177.207 176.094 0.039 0.000 1.048 580 V CA -0.041 62.364 62.300 0.175 0.000 0.966 580 V CB -0.142 31.786 31.823 0.175 0.000 1.015 580 V HN 0.930 nan 8.190 nan 0.000 0.477 581 E N 4.286 124.482 120.200 -0.005 0.000 2.452 581 E HA 0.220 4.570 4.350 0.000 0.000 0.197 581 E C 0.387 176.981 176.600 -0.011 0.000 1.022 581 E CA -0.163 56.215 56.400 -0.037 0.000 0.890 581 E CB 0.727 30.377 29.700 -0.084 0.000 0.918 581 E HN 0.648 nan 8.360 nan 0.000 0.496 582 R N 0.627 121.142 120.500 0.025 0.000 2.561 582 R HA 0.289 4.629 4.340 0.000 0.000 0.266 582 R C -0.789 175.564 176.300 0.088 0.000 1.091 582 R CA -0.425 55.699 56.100 0.041 0.000 0.927 582 R CB 2.138 32.449 30.300 0.019 0.000 1.240 582 R HN -0.006 nan 8.270 nan 0.000 0.449 583 Q N 0.193 120.056 119.800 0.105 0.000 2.298 583 Q HA 0.216 4.556 4.340 0.000 0.000 0.181 583 Q C -0.177 175.888 176.000 0.109 0.000 1.004 583 Q CA -0.235 55.660 55.803 0.154 0.000 1.050 583 Q CB 0.885 29.751 28.738 0.214 0.000 1.254 583 Q HN 0.653 nan 8.270 nan 0.000 0.531 584 D N -2.192 118.281 120.400 0.122 0.000 2.042 584 D HA 0.086 4.726 4.640 0.000 0.000 0.351 584 D C -1.002 175.364 176.300 0.109 0.000 1.053 584 D CA 0.369 54.428 54.000 0.098 0.000 0.903 584 D CB 1.098 41.953 40.800 0.092 0.000 1.749 584 D HN 0.383 nan 8.370 nan 0.000 0.537 585 T N -0.007 114.640 114.554 0.155 0.000 2.916 585 T HA 0.412 4.762 4.350 0.000 0.000 0.305 585 T C -1.172 173.677 174.700 0.249 0.000 1.119 585 T CA -0.515 61.691 62.100 0.178 0.000 1.008 585 T CB 1.900 70.909 68.868 0.235 0.000 1.129 585 T HN 0.116 nan 8.240 nan 0.000 0.480 586 D N -0.691 119.761 120.400 0.087 0.000 2.562 586 D HA 0.214 4.854 4.640 0.000 0.000 0.246 586 D C 0.106 176.023 176.300 -0.638 0.000 1.347 586 D CA -0.354 53.623 54.000 -0.038 0.000 0.800 586 D CB 0.115 40.932 40.800 0.029 0.000 1.111 586 D HN 0.550 nan 8.370 nan 0.000 0.508 587 S N -1.282 114.005 115.700 -0.688 0.000 2.567 587 S HA 0.702 5.172 4.470 0.000 0.000 0.270 587 S C -1.129 173.320 174.600 -0.252 0.000 1.152 587 S CA -0.552 57.221 58.200 -0.712 0.000 0.835 587 S CB 1.903 64.996 63.200 -0.177 0.000 1.115 587 S HN 0.645 nan 8.310 nan 0.000 0.459 588 C N 1.520 120.795 119.300 -0.042 0.000 3.176 588 C HA 0.470 4.930 4.460 0.000 0.000 0.343 588 C C -1.469 173.699 174.990 0.296 0.000 1.332 588 C CA -0.774 58.359 59.018 0.191 0.000 1.200 588 C CB -0.308 27.637 27.740 0.341 0.000 1.440 588 C HN 1.171 nan 8.230 nan 0.000 0.458 589 L N 2.675 124.070 121.223 0.287 0.000 2.472 589 L HA 0.252 4.592 4.340 0.000 0.000 0.260 589 L C 1.873 178.954 176.870 0.352 0.000 1.209 589 L CA 0.340 55.354 54.840 0.290 0.000 0.817 589 L CB 1.006 43.233 42.059 0.279 0.000 1.106 589 L HN 0.828 nan 8.230 nan 0.000 0.479 590 V N -1.156 118.850 119.914 0.153 0.000 2.546 590 V HA -0.340 3.780 4.120 0.000 0.000 0.254 590 V C 1.846 177.905 176.094 -0.058 0.000 1.076 590 V CA 1.589 63.872 62.300 -0.028 0.000 1.087 590 V CB -1.384 30.311 31.823 -0.214 0.000 0.674 590 V HN 0.734 nan 8.190 nan 0.000 0.470 591 Y N 2.389 122.747 120.300 0.095 0.000 2.274 591 Y HA 0.285 4.835 4.550 0.000 0.000 0.290 591 Y C 2.148 178.100 175.900 0.087 0.000 1.145 591 Y CA 1.301 59.437 58.100 0.061 0.000 1.203 591 Y CB -0.875 37.610 38.460 0.042 0.000 0.984 591 Y HN 0.639 nan 8.280 nan 0.000 0.533 592 G N -0.748 108.234 108.800 0.304 0.000 2.601 592 G HA2 -0.016 3.944 3.960 0.000 0.000 0.252 592 G HA3 -0.016 3.944 3.960 0.000 0.000 0.252 592 G C 0.916 175.905 174.900 0.149 0.000 1.294 592 G CA 0.135 45.369 45.100 0.223 0.000 0.912 592 G HN 1.212 nan 8.290 nan 0.000 0.574 593 G N -1.988 106.858 108.800 0.077 0.000 2.259 593 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 593 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 593 G C 0.528 175.452 174.900 0.039 0.000 1.001 593 G CA 1.309 46.439 45.100 0.050 0.000 0.627 593 G HN 1.459 nan 8.290 nan 0.000 0.501 594 Q N 1.117 120.952 119.800 0.058 0.000 2.332 594 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 594 Q C 0.465 176.489 176.000 0.041 0.000 0.979 594 Q CA -0.094 55.745 55.803 0.060 0.000 0.885 594 Q CB 0.438 29.236 28.738 0.099 0.000 1.218 594 Q HN 0.542 nan 8.270 nan 0.000 0.405 595 Q N 3.834 123.664 119.800 0.051 0.000 2.261 595 Q HA 0.345 4.685 4.340 0.000 0.000 0.252 595 Q C -1.277 174.770 176.000 0.078 0.000 0.915 595 Q CA -0.297 55.542 55.803 0.061 0.000 0.915 595 Q CB 0.970 29.755 28.738 0.078 0.000 1.204 595 Q HN 0.727 nan 8.270 nan 0.000 0.421 596 M N 5.538 125.174 119.600 0.061 0.000 2.190 596 M HA 0.448 4.928 4.480 0.000 0.000 0.312 596 M C -1.715 174.614 176.300 0.049 0.000 0.990 596 M CA -0.542 54.790 55.300 0.054 0.000 0.927 596 M CB 1.112 33.703 32.600 -0.016 0.000 1.571 596 M HN 0.647 nan 8.290 nan 0.000 0.427 597 I N 4.791 125.404 120.570 0.072 0.000 2.472 597 I HA 0.336 4.506 4.170 0.000 0.000 0.290 597 I C -1.054 175.053 176.117 -0.017 0.000 1.016 597 I CA -0.726 60.579 61.300 0.008 0.000 1.348 597 I CB 1.435 39.468 38.000 0.056 0.000 1.417 597 I HN 0.599 nan 8.210 nan 0.000 0.521 598 L N 5.751 126.929 121.223 -0.074 0.000 2.406 598 L HA 0.451 4.791 4.340 0.000 0.000 0.272 598 L C -0.277 176.662 176.870 0.115 0.000 0.980 598 L CA -0.120 54.751 54.840 0.050 0.000 0.831 598 L CB 2.035 44.124 42.059 0.050 0.000 1.253 598 L HN 0.658 nan 8.230 nan 0.000 0.406 599 T N 0.691 115.307 114.554 0.103 0.000 2.812 599 T HA 0.945 5.296 4.350 0.000 0.000 0.282 599 T C -0.082 174.574 174.700 -0.073 0.000 0.990 599 T CA -0.074 62.031 62.100 0.008 0.000 0.960 599 T CB 1.800 70.634 68.868 -0.056 0.000 0.948 599 T HN 0.766 nan 8.240 nan 0.000 0.438 600 G N 2.130 110.658 108.800 -0.454 0.000 2.894 600 G HA2 0.622 4.582 3.960 0.000 0.000 0.164 600 G HA3 0.622 4.582 3.960 0.000 0.000 0.164 600 G C -1.700 172.718 174.900 -0.804 0.000 1.180 600 G CA -0.841 43.949 45.100 -0.516 0.000 0.997 600 G HN 0.771 nan 8.290 nan 0.000 0.572 601 Q N -0.126 119.240 119.800 -0.723 0.000 2.423 601 Q HA 0.454 4.794 4.340 0.000 0.000 0.278 601 Q C -0.943 174.879 176.000 -0.296 0.000 1.097 601 Q CA -1.029 54.485 55.803 -0.482 0.000 0.809 601 Q CB 2.148 30.740 28.738 -0.243 0.000 1.391 601 Q HN 0.464 nan 8.270 nan 0.000 0.428 602 N N 0.668 119.281 118.700 -0.145 0.000 2.758 602 N HA -0.173 4.567 4.740 0.000 0.000 0.248 602 N C -1.497 174.169 175.510 0.260 0.000 1.076 602 N CA 0.957 54.025 53.050 0.029 0.000 0.696 602 N CB -1.232 37.279 38.487 0.041 0.000 0.979 602 N HN 0.545 nan 8.380 nan 0.000 0.550 603 F N 0.840 120.776 119.950 -0.024 0.000 2.390 603 F HA 0.180 4.707 4.527 0.000 0.000 0.361 603 F C 1.727 177.517 175.800 -0.016 0.000 1.124 603 F CA -0.821 57.167 58.000 -0.020 0.000 1.149 603 F CB 0.866 39.849 39.000 -0.028 0.000 1.160 603 F HN -0.049 nan 8.300 nan 0.000 0.501 604 T N -1.359 113.285 114.554 0.150 0.000 2.849 604 T HA 0.100 4.450 4.350 0.000 0.000 0.276 604 T C 1.232 175.967 174.700 0.058 0.000 0.971 604 T CA -0.327 61.821 62.100 0.079 0.000 0.949 604 T CB 1.518 70.412 68.868 0.044 0.000 1.093 604 T HN 0.531 nan 8.240 nan 0.000 0.545 605 S N -0.437 115.289 115.700 0.043 0.000 2.474 605 S HA -0.072 4.398 4.470 0.000 0.000 0.235 605 S C 0.939 175.551 174.600 0.021 0.000 0.997 605 S CA 0.711 58.932 58.200 0.035 0.000 0.949 605 S CB -0.759 62.459 63.200 0.031 0.000 0.766 605 S HN 0.925 nan 8.310 nan 0.000 0.517 606 E N 0.832 121.042 120.200 0.015 0.000 2.815 606 E HA 0.402 4.752 4.350 0.000 0.000 0.211 606 E C -0.798 175.798 176.600 -0.007 0.000 1.004 606 E CA -0.456 55.947 56.400 0.005 0.000 1.173 606 E CB 0.432 30.137 29.700 0.007 0.000 1.163 606 E HN 0.100 nan 8.360 nan 0.000 0.449 607 S N 1.365 117.051 115.700 -0.024 0.000 2.545 607 S HA 0.295 4.765 4.470 0.000 0.000 0.275 607 S C -0.152 174.401 174.600 -0.078 0.000 1.299 607 S CA -0.488 57.670 58.200 -0.070 0.000 1.048 607 S CB 0.749 63.855 63.200 -0.156 0.000 0.938 607 S HN 0.165 nan 8.310 nan 0.000 0.496 608 K N 1.588 121.948 120.400 -0.067 0.000 2.385 608 K HA 0.622 4.942 4.320 0.000 0.000 0.248 608 K C -1.242 175.326 176.600 -0.053 0.000 0.955 608 K CA -0.744 55.515 56.287 -0.048 0.000 0.816 608 K CB 1.985 34.480 32.500 -0.008 0.000 1.250 608 K HN 0.358 nan 8.250 nan 0.000 0.434 609 V N 1.708 121.585 119.914 -0.062 0.000 2.444 609 V HA 0.427 4.547 4.120 0.000 0.000 0.294 609 V C -0.647 175.390 176.094 -0.096 0.000 1.022 609 V CA -0.941 61.307 62.300 -0.087 0.000 0.850 609 V CB 1.932 33.689 31.823 -0.110 0.000 0.992 609 V HN 0.403 nan 8.190 nan 0.000 0.426 610 V N 5.274 125.022 119.914 -0.276 0.000 2.444 610 V HA 0.516 4.636 4.120 0.000 0.000 0.294 610 V C -0.635 175.120 176.094 -0.565 0.000 1.022 610 V CA -0.569 61.511 62.300 -0.367 0.000 0.850 610 V CB 1.628 33.201 31.823 -0.416 0.000 0.992 610 V HN 0.632 nan 8.190 nan 0.000 0.426 611 F N 3.069 122.753 119.950 -0.444 0.000 2.384 611 F HA 0.685 5.212 4.527 0.000 0.000 0.338 611 F C 0.824 176.312 175.800 -0.520 0.000 1.103 611 F CA -0.098 57.687 58.000 -0.357 0.000 1.157 611 F CB 1.910 40.754 39.000 -0.260 0.000 1.167 611 F HN 0.604 nan 8.300 nan 0.000 0.529 612 T N -0.106 114.375 114.554 -0.122 0.000 2.883 612 T HA 0.546 4.896 4.350 0.000 0.000 0.301 612 T C -1.284 173.589 174.700 0.289 0.000 1.158 612 T CA -0.902 61.169 62.100 -0.049 0.000 1.007 612 T CB 2.150 71.016 68.868 -0.003 0.000 1.186 612 T HN 0.636 nan 8.240 nan 0.000 0.499 613 E N 0.862 121.292 120.200 0.384 0.000 2.256 613 E HA 0.472 4.822 4.350 0.000 0.000 0.268 613 E C -1.000 175.767 176.600 0.278 0.000 0.877 613 E CA -0.723 55.938 56.400 0.434 0.000 0.757 613 E CB 1.887 31.962 29.700 0.625 0.000 1.183 613 E HN 0.632 nan 8.360 nan 0.000 0.418 614 K N 0.898 121.423 120.400 0.207 0.000 2.307 614 K HA 0.578 4.898 4.320 0.000 0.000 0.239 614 K C -0.568 176.105 176.600 0.121 0.000 1.083 614 K CA -0.709 55.666 56.287 0.146 0.000 0.913 614 K CB 1.688 34.258 32.500 0.116 0.000 1.322 614 K HN 0.386 nan 8.250 nan 0.000 0.514 615 T N -0.416 114.192 114.554 0.089 0.000 2.926 615 T HA 0.092 4.442 4.350 0.000 0.000 0.289 615 T C 1.129 175.861 174.700 0.053 0.000 1.054 615 T CA -0.659 61.483 62.100 0.069 0.000 1.015 615 T CB 1.550 70.453 68.868 0.059 0.000 1.167 615 T HN 0.780 nan 8.240 nan 0.000 0.526 616 T N -1.117 113.462 114.554 0.041 0.000 2.946 616 T HA -0.151 4.199 4.350 0.000 0.000 0.271 616 T C 0.979 175.697 174.700 0.030 0.000 1.104 616 T CA 1.451 63.569 62.100 0.031 0.000 1.114 616 T CB -0.465 68.417 68.868 0.023 0.000 0.867 616 T HN 0.726 nan 8.240 nan 0.000 0.513 617 D N 0.555 120.975 120.400 0.034 0.000 2.427 617 D HA 0.262 4.902 4.640 0.000 0.000 0.224 617 D C 1.332 177.654 176.300 0.036 0.000 1.157 617 D CA -0.051 53.968 54.000 0.031 0.000 0.828 617 D CB -0.750 40.066 40.800 0.028 0.000 0.974 617 D HN 0.514 nan 8.370 nan 0.000 0.498 618 G N 0.749 109.575 108.800 0.043 0.000 2.249 618 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 618 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 618 G C -0.176 174.757 174.900 0.056 0.000 1.036 618 G CA -0.167 44.962 45.100 0.049 0.000 0.824 618 G HN 0.352 nan 8.290 nan 0.000 0.504 619 Q N -0.370 119.466 119.800 0.060 0.000 2.294 619 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 619 Q C 0.515 176.566 176.000 0.085 0.000 0.955 619 Q CA -0.527 55.315 55.803 0.064 0.000 0.936 619 Q CB 1.458 30.230 28.738 0.057 0.000 1.188 619 Q HN 0.551 nan 8.270 nan 0.000 0.420 620 Q N 3.346 123.195 119.800 0.083 0.000 2.546 620 Q HA 0.007 4.347 4.340 0.000 0.000 0.237 620 Q C 0.646 176.715 176.000 0.115 0.000 1.333 620 Q CA 0.329 56.192 55.803 0.100 0.000 0.877 620 Q CB -0.535 28.250 28.738 0.079 0.000 1.629 620 Q HN 0.743 nan 8.270 nan 0.000 0.549 621 I N -0.286 120.376 120.570 0.152 0.000 3.603 621 I HA 0.392 4.562 4.170 0.000 0.000 0.297 621 I C -0.137 176.141 176.117 0.268 0.000 1.269 621 I CA -0.228 61.171 61.300 0.165 0.000 1.361 621 I CB 0.116 38.198 38.000 0.137 0.000 1.063 621 I HN 0.442 nan 8.210 nan 0.000 0.448 622 W N 2.051 123.383 121.300 0.052 0.000 3.573 622 W HA 0.574 5.234 4.660 0.000 0.000 0.306 622 W C -1.480 175.084 176.519 0.074 0.000 1.227 622 W CA -0.864 56.506 57.345 0.041 0.000 1.212 622 W CB 1.256 30.732 29.460 0.027 0.000 1.331 622 W HN 0.054 nan 8.180 nan 0.000 0.524 623 E N 4.445 124.332 120.200 -0.521 0.000 2.416 623 E HA 0.785 5.135 4.350 0.000 0.000 0.273 623 E C -1.724 174.362 176.600 -0.856 0.000 0.935 623 E CA -1.057 55.009 56.400 -0.557 0.000 0.784 623 E CB 2.078 31.658 29.700 -0.201 0.000 1.301 623 E HN 0.447 nan 8.360 nan 0.000 0.454 624 M N 2.516 121.743 119.600 -0.622 0.000 2.482 624 M HA 0.153 4.633 4.480 0.000 0.000 0.196 624 M C -2.195 173.970 176.300 -0.225 0.000 0.921 624 M CA -0.047 55.004 55.300 -0.416 0.000 0.774 624 M CB 1.376 33.658 32.600 -0.530 0.000 2.510 624 M HN 0.505 nan 8.290 nan 0.000 0.414 625 E N 3.130 123.258 120.200 -0.119 0.000 2.316 625 E HA 0.691 5.041 4.350 0.000 0.000 0.275 625 E C -0.784 175.792 176.600 -0.039 0.000 1.029 625 E CA 0.004 56.366 56.400 -0.063 0.000 0.871 625 E CB 0.991 30.665 29.700 -0.043 0.000 1.022 625 E HN 0.786 nan 8.360 nan 0.000 0.418 626 A N 3.538 126.356 122.820 -0.003 0.000 2.306 626 A HA 0.322 4.642 4.320 0.000 0.000 0.314 626 A C 0.101 177.670 177.584 -0.025 0.000 1.164 626 A CA -0.425 51.594 52.037 -0.030 0.000 0.822 626 A CB 1.155 20.162 19.000 0.012 0.000 1.130 626 A HN 0.714 nan 8.150 nan 0.000 0.496 627 T N -0.199 114.337 114.554 -0.031 0.000 2.907 627 T HA 0.453 4.803 4.350 0.000 0.000 0.298 627 T C -0.108 174.585 174.700 -0.011 0.000 1.017 627 T CA 0.177 62.267 62.100 -0.017 0.000 1.118 627 T CB 0.263 69.124 68.868 -0.012 0.000 0.948 627 T HN 1.691 nan 8.240 nan 0.000 0.531 628 V N -0.249 119.663 119.914 -0.003 0.000 2.380 628 V HA 0.695 4.815 4.120 0.000 0.000 0.286 628 V C 0.080 176.200 176.094 0.042 0.000 1.015 628 V CA -0.663 61.644 62.300 0.011 0.000 0.834 628 V CB 0.411 32.220 31.823 -0.022 0.000 1.009 628 V HN 1.106 nan 8.190 nan 0.000 0.428 629 D N 3.067 123.514 120.400 0.078 0.000 2.455 629 D HA 0.430 5.070 4.640 0.000 0.000 0.265 629 D C 0.872 177.238 176.300 0.110 0.000 1.284 629 D CA 0.769 54.818 54.000 0.081 0.000 0.944 629 D CB 0.807 41.655 40.800 0.079 0.000 1.121 629 D HN 1.332 nan 8.370 nan 0.000 0.525 630 K N -0.175 120.265 120.400 0.067 0.000 2.373 630 K HA 0.418 4.738 4.320 0.000 0.000 0.200 630 K C 1.916 178.548 176.600 0.055 0.000 1.054 630 K CA 1.194 57.520 56.287 0.065 0.000 1.065 630 K CB -0.862 31.661 32.500 0.039 0.000 0.886 630 K HN 0.724 nan 8.250 nan 0.000 0.546 631 D N 0.577 121.001 120.400 0.040 0.000 2.133 631 D HA 0.116 4.757 4.640 0.000 0.000 0.195 631 D C 1.067 177.386 176.300 0.031 0.000 0.997 631 D CA 2.032 56.047 54.000 0.024 0.000 0.840 631 D CB -0.342 40.462 40.800 0.006 0.000 0.947 631 D HN 0.868 nan 8.370 nan 0.000 0.452 632 K N -1.371 119.056 120.400 0.045 0.000 2.670 632 K HA 0.703 5.023 4.320 0.000 0.000 0.274 632 K C -0.515 176.157 176.600 0.121 0.000 1.068 632 K CA 0.276 56.597 56.287 0.056 0.000 0.967 632 K CB 0.686 33.196 32.500 0.016 0.000 1.297 632 K HN 1.188 nan 8.250 nan 0.000 0.477 633 S N 0.329 116.134 115.700 0.175 0.000 2.599 633 S HA 0.917 5.387 4.470 0.000 0.000 0.287 633 S C 0.455 175.185 174.600 0.216 0.000 1.105 633 S CA 0.084 58.472 58.200 0.313 0.000 0.899 633 S CB 0.885 64.264 63.200 0.299 0.000 1.100 633 S HN 1.716 nan 8.310 nan 0.000 0.482 634 Q N 1.703 121.649 119.800 0.243 0.000 2.414 634 Q HA 0.667 5.007 4.340 0.000 0.000 0.206 634 Q C -1.151 174.899 176.000 0.083 0.000 1.058 634 Q CA -0.587 55.298 55.803 0.137 0.000 1.025 634 Q CB -1.419 27.398 28.738 0.132 0.000 1.196 634 Q HN 0.718 nan 8.270 nan 0.000 0.586 635 P HA -0.205 nan 4.420 nan 0.000 0.207 635 P C -0.067 177.244 177.300 0.017 0.000 0.926 635 P CA 1.597 64.711 63.100 0.024 0.000 0.982 635 P CB -0.093 31.604 31.700 -0.004 0.000 0.686 636 N N 0.370 119.034 118.700 -0.060 0.000 3.209 636 N HA 0.266 5.007 4.740 0.000 0.000 0.309 636 N C -0.085 175.339 175.510 -0.144 0.000 1.384 636 N CA -0.036 52.901 53.050 -0.188 0.000 1.173 636 N CB -0.189 38.076 38.487 -0.371 0.000 1.460 636 N HN 0.309 nan 8.380 nan 0.000 0.534 637 M N 1.237 120.865 119.600 0.047 0.000 2.149 637 M HA 0.370 4.850 4.480 0.000 0.000 0.273 637 M C -1.972 174.236 176.300 -0.154 0.000 0.972 637 M CA -0.527 54.745 55.300 -0.046 0.000 0.984 637 M CB 1.506 33.999 32.600 -0.178 0.000 1.699 637 M HN 0.044 nan 8.290 nan 0.000 0.462 638 L N 4.952 126.113 121.223 -0.103 0.000 2.289 638 L HA 0.533 4.873 4.340 0.000 0.000 0.285 638 L C -1.246 175.361 176.870 -0.438 0.000 1.049 638 L CA -0.411 54.280 54.840 -0.248 0.000 0.804 638 L CB 1.246 43.134 42.059 -0.285 0.000 1.195 638 L HN 0.635 nan 8.230 nan 0.000 0.428 639 F N 2.781 122.735 119.950 0.006 0.000 2.361 639 F HA 0.427 4.955 4.527 0.000 0.000 0.364 639 F C 0.079 175.858 175.800 -0.034 0.000 1.120 639 F CA -0.712 57.286 58.000 -0.004 0.000 1.102 639 F CB 1.405 40.408 39.000 0.005 0.000 1.183 639 F HN 0.042 nan 8.300 nan 0.000 0.476 640 V N 2.837 122.796 119.914 0.074 0.000 2.581 640 V HA 0.288 4.408 4.120 0.000 0.000 0.303 640 V C -0.195 175.899 176.094 0.001 0.000 1.041 640 V CA -1.004 61.295 62.300 -0.001 0.000 0.907 640 V CB 1.870 33.636 31.823 -0.095 0.000 0.994 640 V HN 0.678 nan 8.190 nan 0.000 0.442 641 E N 3.675 123.861 120.200 -0.024 0.000 2.055 641 E HA 0.340 4.691 4.350 0.000 0.000 0.274 641 E C -0.874 175.654 176.600 -0.121 0.000 0.949 641 E CA -0.810 55.566 56.400 -0.039 0.000 0.775 641 E CB 0.906 30.592 29.700 -0.023 0.000 1.097 641 E HN 0.564 nan 8.360 nan 0.000 0.404 642 I N 8.070 128.544 120.570 -0.161 0.000 2.742 642 I HA -0.036 4.134 4.170 0.000 0.000 0.287 642 I C -1.724 174.226 176.117 -0.278 0.000 1.186 642 I CA -0.879 60.205 61.300 -0.360 0.000 1.417 642 I CB 0.102 37.925 38.000 -0.295 0.000 1.377 642 I HN 0.431 nan 8.210 nan 0.000 0.556 643 P HA 0.010 nan 4.420 nan 0.000 0.272 643 P C -0.503 176.808 177.300 0.018 0.000 1.240 643 P CA -0.542 62.455 63.100 -0.172 0.000 0.791 643 P CB 0.582 32.154 31.700 -0.213 0.000 0.978 644 E N 1.124 121.350 120.200 0.044 0.000 2.259 644 E HA 0.032 4.382 4.350 0.000 0.000 0.281 644 E C -0.776 175.763 176.600 -0.102 0.000 1.037 644 E CA -0.633 55.776 56.400 0.015 0.000 0.854 644 E CB 0.102 29.809 29.700 0.012 0.000 1.051 644 E HN 0.297 nan 8.360 nan 0.000 0.409 645 Y N 5.364 125.320 120.300 -0.574 0.000 2.610 645 Y HA -0.086 4.464 4.550 -0.000 0.000 0.332 645 Y C 1.597 177.047 175.900 -0.750 0.000 1.201 645 Y CA 0.280 57.770 58.100 -1.017 0.000 1.465 645 Y CB 0.707 38.351 38.460 -1.359 0.000 1.283 645 Y HN 0.650 nan 8.280 nan 0.000 0.563 646 R N 2.367 121.868 120.500 -1.664 0.000 2.140 646 R HA -0.279 4.061 4.340 0.000 0.000 0.250 646 R C -0.036 175.764 176.300 -0.834 0.000 1.150 646 R CA 2.020 57.408 56.100 -1.186 0.000 0.966 646 R CB -0.539 28.876 30.300 -1.475 0.000 0.869 646 R HN 0.578 nan 8.270 nan 0.000 0.445 647 N N 0.831 118.922 118.700 -1.014 0.000 2.706 647 N HA 0.141 4.881 4.740 0.000 0.000 0.240 647 N C -0.306 175.130 175.510 -0.123 0.000 1.039 647 N CA -0.447 52.368 53.050 -0.392 0.000 0.888 647 N CB 1.234 39.557 38.487 -0.274 0.000 1.128 647 N HN 0.173 nan 8.380 nan 0.000 0.512 648 K N 0.686 120.987 120.400 -0.164 0.000 2.281 648 K HA -0.153 4.167 4.320 0.000 0.000 0.203 648 K C 0.117 176.560 176.600 -0.262 0.000 1.046 648 K CA 1.156 57.279 56.287 -0.272 0.000 0.938 648 K CB -0.101 32.150 32.500 -0.415 0.000 0.737 648 K HN 0.615 nan 8.250 nan 0.000 0.458 649 H N 0.736 119.744 119.070 -0.104 0.000 2.536 649 H HA 0.143 4.699 4.556 0.000 0.000 0.276 649 H C 0.497 175.804 175.328 -0.036 0.000 1.019 649 H CA -0.300 55.711 56.048 -0.062 0.000 1.159 649 H CB -0.491 29.238 29.762 -0.056 0.000 1.373 649 H HN 0.264 nan 8.280 nan 0.000 0.584 650 I N -1.780 118.823 120.570 0.055 0.000 2.754 650 I HA 0.111 4.281 4.170 0.000 0.000 0.285 650 I C 0.745 176.873 176.117 0.018 0.000 1.166 650 I CA -0.277 61.049 61.300 0.044 0.000 1.417 650 I CB 1.038 39.060 38.000 0.037 0.000 1.382 650 I HN -0.109 nan 8.210 nan 0.000 0.588 651 R N 2.525 123.036 120.500 0.017 0.000 2.397 651 R HA 0.264 4.604 4.340 0.000 0.000 0.241 651 R C -0.369 175.936 176.300 0.007 0.000 0.914 651 R CA 0.214 56.322 56.100 0.015 0.000 1.071 651 R CB -0.246 30.066 30.300 0.020 0.000 1.116 651 R HN 0.959 nan 8.270 nan 0.000 0.524 652 T N -2.261 112.288 114.554 -0.008 0.000 2.883 652 T HA 0.536 4.886 4.350 0.000 0.000 0.301 652 T C -2.990 171.669 174.700 -0.067 0.000 1.158 652 T CA -2.136 59.952 62.100 -0.021 0.000 1.007 652 T CB 2.914 71.770 68.868 -0.020 0.000 1.186 652 T HN -0.207 nan 8.240 nan 0.000 0.499 653 P HA 0.365 nan 4.420 nan 0.000 0.271 653 P C -0.844 176.326 177.300 -0.217 0.000 1.216 653 P CA -0.347 62.596 63.100 -0.261 0.000 0.776 653 P CB 0.821 32.257 31.700 -0.441 0.000 0.881 654 V N 4.103 123.864 119.914 -0.256 0.000 2.513 654 V HA 0.301 4.421 4.120 0.000 0.000 0.299 654 V C 0.683 176.710 176.094 -0.111 0.000 1.035 654 V CA -0.703 61.487 62.300 -0.183 0.000 0.889 654 V CB 1.617 33.257 31.823 -0.306 0.000 0.988 654 V HN 0.460 nan 8.190 nan 0.000 0.440 655 K N 2.182 122.563 120.400 -0.032 0.000 2.144 655 K HA 0.770 5.090 4.320 0.000 0.000 0.270 655 K C -0.866 175.831 176.600 0.162 0.000 1.005 655 K CA -0.273 56.028 56.287 0.024 0.000 0.932 655 K CB 1.882 34.371 32.500 -0.018 0.000 1.021 655 K HN 0.415 nan 8.250 nan 0.000 0.462 656 V N 1.726 121.794 119.914 0.257 0.000 3.258 656 V HA 0.378 4.499 4.120 0.000 0.000 0.299 656 V C -1.716 174.589 176.094 0.352 0.000 1.376 656 V CA -0.857 61.684 62.300 0.401 0.000 1.063 656 V CB 2.666 34.908 31.823 0.698 0.000 1.103 656 V HN 0.853 nan 8.190 nan 0.000 0.451 657 N N 1.459 120.332 118.700 0.289 0.000 2.380 657 N HA 0.754 5.494 4.740 0.000 0.000 0.290 657 N C -1.520 173.951 175.510 -0.065 0.000 1.236 657 N CA -0.138 52.979 53.050 0.112 0.000 0.780 657 N CB 2.325 40.866 38.487 0.090 0.000 1.438 657 N HN 0.654 nan 8.380 nan 0.000 0.491 658 F N -0.653 119.072 119.950 -0.374 0.000 2.654 658 F HA 0.720 5.247 4.527 0.000 0.000 0.308 658 F C -1.629 173.904 175.800 -0.445 0.000 1.108 658 F CA -1.140 56.380 58.000 -0.800 0.000 0.957 658 F CB 0.776 38.855 39.000 -1.534 0.000 1.309 658 F HN 0.481 nan 8.300 nan 0.000 0.446 659 Y N -0.040 120.240 120.300 -0.033 0.000 2.689 659 Y HA 0.854 5.404 4.550 0.000 0.000 0.333 659 Y C -1.954 173.949 175.900 0.004 0.000 1.190 659 Y CA -2.303 55.759 58.100 -0.063 0.000 1.063 659 Y CB 0.664 39.059 38.460 -0.107 0.000 1.294 659 Y HN 0.572 nan 8.280 nan 0.000 0.466 660 V N 2.712 122.790 119.914 0.274 0.000 2.547 660 V HA 0.577 4.697 4.120 0.000 0.000 0.299 660 V C -0.294 175.880 176.094 0.134 0.000 1.040 660 V CA -0.760 61.601 62.300 0.102 0.000 0.913 660 V CB 1.564 33.335 31.823 -0.086 0.000 0.992 660 V HN 0.696 nan 8.190 nan 0.000 0.449 661 I N 2.883 123.501 120.570 0.081 0.000 2.647 661 I HA 0.438 4.608 4.170 0.000 0.000 0.295 661 I C 0.422 176.545 176.117 0.010 0.000 1.078 661 I CA -0.385 60.944 61.300 0.049 0.000 1.048 661 I CB 2.415 40.470 38.000 0.092 0.000 1.239 661 I HN 0.652 nan 8.210 nan 0.000 0.421 662 N N 1.893 120.596 118.700 0.004 0.000 2.257 662 N HA 0.263 5.003 4.740 0.000 0.000 0.200 662 N C 0.528 176.039 175.510 0.001 0.000 1.163 662 N CA -0.025 53.026 53.050 0.003 0.000 0.891 662 N CB 1.579 40.071 38.487 0.008 0.000 1.067 662 N HN 0.789 nan 8.380 nan 0.000 0.497 663 G N 0.400 109.199 108.800 -0.002 0.000 3.159 663 G HA2 0.170 4.130 3.960 0.000 0.000 0.150 663 G HA3 0.170 4.130 3.960 0.000 0.000 0.150 663 G C -0.135 174.762 174.900 -0.006 0.000 1.193 663 G CA -0.149 44.950 45.100 -0.003 0.000 1.177 663 G HN -0.154 nan 8.290 nan 0.000 0.635 664 K N -0.261 120.133 120.400 -0.010 0.000 2.099 664 K HA 0.182 4.502 4.320 0.000 0.000 0.203 664 K C 2.485 179.067 176.600 -0.031 0.000 1.047 664 K CA 0.573 56.852 56.287 -0.015 0.000 0.963 664 K CB 0.180 32.673 32.500 -0.012 0.000 0.759 664 K HN 0.142 nan 8.250 nan 0.000 0.451 665 R N 0.859 121.339 120.500 -0.032 0.000 2.254 665 R HA 0.113 4.453 4.340 0.000 0.000 0.193 665 R C 0.071 176.339 176.300 -0.054 0.000 0.929 665 R CA 0.082 56.155 56.100 -0.046 0.000 1.038 665 R CB 0.335 30.616 30.300 -0.032 0.000 1.009 665 R HN -0.082 nan 8.270 nan 0.000 0.512 666 K N 2.569 122.946 120.400 -0.038 0.000 2.165 666 K HA 0.032 4.353 4.320 0.000 0.000 0.270 666 K C -0.179 176.390 176.600 -0.051 0.000 1.091 666 K CA 0.308 56.575 56.287 -0.033 0.000 1.019 666 K CB 0.262 32.752 32.500 -0.016 0.000 1.101 666 K HN 0.018 nan 8.250 nan 0.000 0.397 667 R N 1.934 122.383 120.500 -0.085 0.000 2.534 667 R HA 0.162 4.502 4.340 0.000 0.000 0.301 667 R C -0.243 175.995 176.300 -0.105 0.000 0.961 667 R CA -0.395 55.611 56.100 -0.156 0.000 0.871 667 R CB 1.387 31.512 30.300 -0.292 0.000 1.170 667 R HN 0.628 nan 8.270 nan 0.000 0.446 668 S N 2.738 118.402 115.700 -0.060 0.000 2.661 668 S HA 0.247 4.717 4.470 0.000 0.000 0.265 668 S C 0.091 174.663 174.600 -0.047 0.000 1.225 668 S CA -0.803 57.395 58.200 -0.004 0.000 0.986 668 S CB 1.116 64.357 63.200 0.068 0.000 1.008 668 S HN 0.575 nan 8.310 nan 0.000 0.565 669 Q N 1.523 121.301 119.800 -0.037 0.000 2.443 669 Q HA 0.328 4.668 4.340 0.000 0.000 0.232 669 Q C -2.259 173.693 176.000 -0.080 0.000 1.026 669 Q CA -1.780 53.985 55.803 -0.064 0.000 0.924 669 Q CB 0.093 28.789 28.738 -0.071 0.000 1.256 669 Q HN 0.552 nan 8.270 nan 0.000 0.519 670 P HA 0.066 nan 4.420 nan 0.000 0.281 670 P C -0.640 176.486 177.300 -0.290 0.000 1.286 670 P CA -0.130 62.923 63.100 -0.078 0.000 0.772 670 P CB 0.826 32.541 31.700 0.025 0.000 0.862 671 Q N 2.520 121.971 119.800 -0.581 0.000 2.221 671 Q HA 0.298 4.638 4.340 0.000 0.000 0.242 671 Q C 0.197 175.845 176.000 -0.587 0.000 0.940 671 Q CA -0.386 54.881 55.803 -0.893 0.000 0.896 671 Q CB 0.929 28.624 28.738 -1.739 0.000 1.226 671 Q HN 0.591 nan 8.270 nan 0.000 0.463 672 H N 0.025 118.935 119.070 -0.267 0.000 2.467 672 H HA 0.590 5.146 4.556 0.000 0.000 0.331 672 H C -0.969 174.487 175.328 0.214 0.000 1.120 672 H CA -0.481 55.552 56.048 -0.024 0.000 1.270 672 H CB 1.202 30.958 29.762 -0.010 0.000 1.466 672 H HN 0.431 nan 8.280 nan 0.000 0.504 673 F N 0.232 120.317 119.950 0.226 0.000 2.686 673 F HA 0.405 4.932 4.527 0.000 0.000 0.311 673 F C -1.264 174.585 175.800 0.083 0.000 1.128 673 F CA -0.293 57.828 58.000 0.202 0.000 0.946 673 F CB 2.461 41.662 39.000 0.336 0.000 1.336 673 F HN 0.430 nan 8.300 nan 0.000 0.457 674 T N 2.405 116.576 114.554 -0.639 0.000 2.993 674 T HA 0.425 4.775 4.350 0.000 0.000 0.312 674 T C -1.855 172.565 174.700 -0.468 0.000 1.115 674 T CA -0.452 61.423 62.100 -0.375 0.000 1.027 674 T CB 1.041 69.699 68.868 -0.350 0.000 1.116 674 T HN 0.395 nan 8.240 nan 0.000 0.464 675 Y N 2.099 122.255 120.300 -0.239 0.000 2.387 675 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 675 Y C 0.916 176.592 175.900 -0.374 0.000 1.067 675 Y CA -0.787 57.195 58.100 -0.196 0.000 1.114 675 Y CB 1.206 39.464 38.460 -0.335 0.000 1.208 675 Y HN 0.544 nan 8.280 nan 0.000 0.458 676 H N 3.679 122.787 119.070 0.063 0.000 2.524 676 H HA 0.267 4.823 4.556 0.000 0.000 0.353 676 H C -2.515 172.815 175.328 0.004 0.000 1.136 676 H CA -2.025 54.026 56.048 0.004 0.000 1.193 676 H CB 2.166 31.927 29.762 -0.002 0.000 1.558 676 H HN 0.379 nan 8.280 nan 0.000 0.515 677 P HA -0.018 nan 4.420 nan 0.000 0.271 677 P C 0.318 177.653 177.300 0.058 0.000 1.216 677 P CA 0.078 63.197 63.100 0.031 0.000 0.771 677 P CB 1.574 33.286 31.700 0.019 0.000 0.864 678 V N 0.000 119.931 119.914 0.028 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.348 62.300 0.080 0.000 1.235 678 V CB 0.000 31.927 31.823 0.173 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556