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 2ikq_1_A DATA FIRST_RESID 372 DATA SEQUENCE KRCLFVCRHG ERMDVVFGKY WLSQCFDAKG RYIRTNLNMP HSLPQRSGGF DATA SEQUENCE RDYEKDAPIT VFGCMQARLV GEALLESNTV IDHVYCSPSL RCVQTAHNIL DATA SEQUENCE KGLQQDNHLK IRVEPGLFEW TKWVAGSTLP AWIPPSELAA ANLSVDTTYR DATA SEQUENCE PHIPVSKLAI SESYDTYINR SFQVTKEIIS ECKSKGNNIL IVAHASSLEA DATA SEQUENCE CTCQLQGLSP QNSKDFVQMV RKIPYLGFCS CEELGETGIW QLTDPPILPL DATA SEQUENCE THGPTGGFNW RE 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 372 K HA 0.000 nan 4.320 nan 0.000 0.191 372 K C 0.000 176.562 176.600 -0.064 0.000 0.988 372 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 372 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 373 R N 0.629 121.068 120.500 -0.103 0.000 2.698 373 R HA 0.689 5.041 4.340 0.019 0.000 0.275 373 R C -1.232 175.057 176.300 -0.018 0.000 1.001 373 R CA -0.586 55.474 56.100 -0.068 0.000 0.896 373 R CB 2.116 32.362 30.300 -0.089 0.000 1.218 373 R HN 0.540 nan 8.270 nan 0.000 0.462 374 C N 2.289 121.577 119.300 -0.019 0.000 2.609 374 C HA 0.548 5.020 4.460 0.019 0.000 0.313 374 C C -1.186 173.593 174.990 -0.352 0.000 1.175 374 C CA -0.698 58.192 59.018 -0.214 0.000 1.434 374 C CB 1.491 28.885 27.740 -0.576 0.000 2.005 374 C HN 0.730 nan 8.230 nan 0.000 0.471 375 L N 4.014 125.035 121.223 -0.336 0.000 2.305 375 L HA 0.751 5.103 4.340 0.019 0.000 0.284 375 L C -1.292 175.269 176.870 -0.515 0.000 1.013 375 L CA 0.247 54.824 54.840 -0.438 0.000 0.819 375 L CB 0.259 42.014 42.059 -0.507 0.000 1.227 375 L HN 0.515 nan 8.230 nan 0.000 0.417 376 F N 4.833 124.739 119.950 -0.074 0.000 2.436 376 F HA 0.646 5.184 4.527 0.019 0.000 0.340 376 F C -0.089 175.518 175.800 -0.322 0.000 1.113 376 F CA -0.898 56.965 58.000 -0.229 0.000 1.022 376 F CB 1.757 40.689 39.000 -0.112 0.000 1.128 376 F HN 0.076 nan 8.300 nan 0.000 0.466 377 V N 2.987 122.734 119.914 -0.278 0.000 2.483 377 V HA 0.576 4.708 4.120 0.019 0.000 0.297 377 V C -0.462 175.430 176.094 -0.336 0.000 1.027 377 V CA -0.820 61.345 62.300 -0.225 0.000 0.855 377 V CB 1.584 33.324 31.823 -0.138 0.000 0.995 377 V HN 1.064 nan 8.190 nan 0.000 0.424 378 C N 4.189 123.362 119.300 -0.212 0.000 2.994 378 C HA 0.867 5.339 4.460 0.019 0.000 0.304 378 C C -0.288 174.709 174.990 0.012 0.000 1.273 378 C CA -1.060 57.898 59.018 -0.101 0.000 1.537 378 C CB 1.882 29.649 27.740 0.045 0.000 2.001 378 C HN 1.026 nan 8.230 nan 0.000 0.471 379 R N 1.018 121.538 120.500 0.034 0.000 2.459 379 R HA 0.467 4.819 4.340 0.019 0.000 0.281 379 R C 0.403 176.708 176.300 0.008 0.000 1.050 379 R CA -0.095 56.006 56.100 0.002 0.000 1.055 379 R CB 0.586 30.855 30.300 -0.051 0.000 1.045 379 R HN 1.058 nan 8.270 nan 0.000 0.495 380 H N 0.593 119.699 119.070 0.060 0.000 2.964 380 H HA 0.221 4.789 4.556 0.020 0.000 0.368 380 H C 0.406 175.782 175.328 0.082 0.000 1.212 380 H CA 0.078 56.154 56.048 0.047 0.000 1.421 380 H CB 0.287 30.050 29.762 0.002 0.000 1.385 380 H HN 0.718 nan 8.280 nan 0.000 0.614 381 G N -0.361 108.511 108.800 0.120 0.000 2.543 381 G HA2 0.149 4.121 3.960 0.019 0.000 0.290 381 G HA3 0.149 4.121 3.960 0.019 0.000 0.290 381 G C -0.681 173.974 174.900 -0.409 0.000 1.310 381 G CA -0.750 44.307 45.100 -0.070 0.000 1.025 381 G HN 0.917 nan 8.290 nan 0.000 0.502 382 E N -0.423 119.359 120.200 -0.696 0.000 2.529 382 E HA 0.021 4.383 4.350 0.019 0.000 0.259 382 E C 0.204 176.562 176.600 -0.403 0.000 0.966 382 E CA 0.128 55.946 56.400 -0.969 0.000 0.937 382 E CB 0.418 29.882 29.700 -0.393 0.000 0.923 382 E HN 0.342 nan 8.360 nan 0.000 0.468 383 R N 5.011 125.318 120.500 -0.322 0.000 2.393 383 R HA 0.124 4.476 4.340 0.019 0.000 0.310 383 R C 1.355 177.575 176.300 -0.133 0.000 0.968 383 R CA -0.808 55.220 56.100 -0.121 0.000 0.867 383 R CB 0.749 31.076 30.300 0.044 0.000 1.124 383 R HN 0.703 nan 8.270 nan 0.000 0.450 384 M N 2.181 121.633 119.600 -0.248 0.000 2.110 384 M HA -0.229 4.262 4.480 0.019 0.000 0.257 384 M C 1.256 177.337 176.300 -0.365 0.000 1.071 384 M CA 2.062 57.113 55.300 -0.415 0.000 1.096 384 M CB -0.936 30.953 32.600 -1.186 0.000 1.300 384 M HN 0.676 nan 8.290 nan 0.000 0.411 385 D N -0.737 119.419 120.400 -0.406 0.000 2.392 385 D HA -0.059 4.593 4.640 0.019 0.000 0.228 385 D C 1.786 178.112 176.300 0.043 0.000 1.003 385 D CA 0.571 54.537 54.000 -0.057 0.000 0.917 385 D CB -0.663 40.230 40.800 0.154 0.000 0.890 385 D HN 0.252 nan 8.370 nan 0.000 0.532 386 V N -0.119 119.795 119.914 -0.001 0.000 2.672 386 V HA -0.079 4.053 4.120 0.019 0.000 0.242 386 V C 2.554 178.614 176.094 -0.056 0.000 1.059 386 V CA 0.447 62.758 62.300 0.019 0.000 1.081 386 V CB 0.334 32.209 31.823 0.086 0.000 0.752 386 V HN 0.089 nan 8.190 nan 0.000 0.472 387 V N -0.389 119.426 119.914 -0.165 0.000 2.283 387 V HA -0.148 3.984 4.120 0.019 0.000 0.243 387 V C 1.918 177.688 176.094 -0.539 0.000 1.039 387 V CA 2.119 64.151 62.300 -0.447 0.000 1.016 387 V CB -0.586 30.771 31.823 -0.777 0.000 0.650 387 V HN 0.526 nan 8.190 nan 0.000 0.449 388 F N 0.206 120.170 119.950 0.023 0.000 2.727 388 F HA 0.565 5.104 4.527 0.020 0.000 0.302 388 F C 1.435 177.347 175.800 0.185 0.000 1.097 388 F CA 0.396 58.462 58.000 0.110 0.000 1.330 388 F CB -0.444 38.644 39.000 0.147 0.000 1.084 388 F HN 0.284 nan 8.300 nan 0.000 0.578 389 G N 0.718 109.654 108.800 0.227 0.000 2.750 389 G HA2 -0.306 3.665 3.960 0.019 0.000 0.228 389 G HA3 -0.306 3.665 3.960 0.019 0.000 0.228 389 G C 0.883 175.954 174.900 0.284 0.000 1.367 389 G CA -0.014 45.210 45.100 0.207 0.000 0.871 389 G HN 0.186 nan 8.290 nan 0.000 0.560 390 K N -1.028 119.450 120.400 0.130 0.000 2.103 390 K HA -0.104 4.227 4.320 0.019 0.000 0.207 390 K C 1.521 177.973 176.600 -0.246 0.000 1.048 390 K CA 2.176 58.385 56.287 -0.130 0.000 0.930 390 K CB -0.191 32.012 32.500 -0.496 0.000 0.716 390 K HN 0.534 nan 8.250 nan 0.000 0.444 391 Y N 0.039 120.474 120.300 0.225 0.000 2.607 391 Y HA 0.023 4.584 4.550 0.020 0.000 0.266 391 Y C 1.317 177.279 175.900 0.102 0.000 1.178 391 Y CA -0.790 57.376 58.100 0.110 0.000 1.226 391 Y CB -0.307 38.200 38.460 0.078 0.000 1.144 391 Y HN 0.235 nan 8.280 nan 0.000 0.528 392 W N -0.144 121.285 121.300 0.215 0.000 2.341 392 W HA -0.240 4.427 4.660 0.011 0.000 0.283 392 W C 0.662 177.284 176.519 0.171 0.000 1.215 392 W CA 0.820 58.281 57.345 0.194 0.000 1.211 392 W CB -1.157 28.433 29.460 0.217 0.000 1.131 392 W HN 0.225 nan 8.180 nan 0.000 0.552 393 L N 2.296 123.086 121.223 -0.722 0.000 2.012 393 L HA -0.272 4.080 4.340 0.019 0.000 0.210 393 L C 2.979 179.800 176.870 -0.082 0.000 1.073 393 L CA 2.602 57.107 54.840 -0.559 0.000 0.748 393 L CB -1.049 40.739 42.059 -0.452 0.000 0.891 393 L HN 0.057 nan 8.230 nan 0.000 0.431 394 S N -1.180 114.523 115.700 0.005 0.000 2.474 394 S HA -0.175 4.307 4.470 0.019 0.000 0.235 394 S C 1.654 176.262 174.600 0.013 0.000 0.997 394 S CA 0.629 58.852 58.200 0.039 0.000 0.949 394 S CB -0.255 62.989 63.200 0.073 0.000 0.766 394 S HN 0.524 nan 8.310 nan 0.000 0.517 395 Q N 0.154 119.974 119.800 0.034 0.000 2.389 395 Q HA 0.089 4.440 4.340 0.019 0.000 0.204 395 Q C 1.775 177.707 176.000 -0.113 0.000 0.944 395 Q CA 1.107 56.911 55.803 0.001 0.000 0.908 395 Q CB -0.068 28.708 28.738 0.064 0.000 1.002 395 Q HN 0.942 nan 8.270 nan 0.000 0.493 396 C N -2.984 116.224 119.300 -0.154 0.000 3.785 396 C HA 0.469 4.940 4.460 0.019 0.000 0.312 396 C C -0.051 174.546 174.990 -0.654 0.000 1.566 396 C CA -0.921 57.847 59.018 -0.417 0.000 1.837 396 C CB -0.642 26.838 27.740 -0.433 0.000 2.826 396 C HN -0.010 nan 8.230 nan 0.000 0.667 397 F N 3.497 123.261 119.950 -0.309 0.000 2.467 397 F HA 0.534 5.067 4.527 0.011 0.000 0.336 397 F C 0.434 176.018 175.800 -0.361 0.000 1.123 397 F CA -0.559 57.165 58.000 -0.461 0.000 0.964 397 F CB 1.088 39.451 39.000 -1.061 0.000 1.136 397 F HN 0.156 nan 8.300 nan 0.000 0.447 398 D N 1.839 122.177 120.400 -0.103 0.000 2.447 398 D HA 0.319 4.971 4.640 0.019 0.000 0.265 398 D C 1.183 177.475 176.300 -0.014 0.000 1.250 398 D CA -0.261 53.706 54.000 -0.055 0.000 1.046 398 D CB 0.361 41.136 40.800 -0.040 0.000 1.095 398 D HN 0.476 nan 8.370 nan 0.000 0.555 399 A N -0.426 122.410 122.820 0.027 0.000 1.972 399 A HA -0.167 4.165 4.320 0.019 0.000 0.219 399 A C 1.966 179.611 177.584 0.103 0.000 1.169 399 A CA 1.452 53.532 52.037 0.072 0.000 0.635 399 A CB -0.710 18.321 19.000 0.053 0.000 0.810 399 A HN 0.560 nan 8.150 nan 0.000 0.446 400 K N -1.784 118.663 120.400 0.079 0.000 2.432 400 K HA 0.182 4.514 4.320 0.019 0.000 0.196 400 K C 1.017 177.703 176.600 0.143 0.000 1.038 400 K CA 0.580 56.925 56.287 0.096 0.000 0.986 400 K CB -0.023 32.518 32.500 0.068 0.000 0.782 400 K HN 0.681 nan 8.250 nan 0.000 0.485 401 G N 1.519 110.405 108.800 0.142 0.000 2.144 401 G HA2 -0.256 3.716 3.960 0.019 0.000 0.218 401 G HA3 -0.256 3.716 3.960 0.019 0.000 0.218 401 G C -0.411 174.637 174.900 0.247 0.000 0.988 401 G CA -0.397 44.819 45.100 0.193 0.000 0.659 401 G HN 0.202 nan 8.290 nan 0.000 0.522 402 R N -0.488 120.104 120.500 0.153 0.000 2.438 402 R HA 0.432 4.784 4.340 0.019 0.000 0.287 402 R C -0.101 176.230 176.300 0.052 0.000 1.077 402 R CA -0.633 55.547 56.100 0.135 0.000 1.034 402 R CB 0.746 31.080 30.300 0.057 0.000 0.993 402 R HN 0.279 nan 8.270 nan 0.000 0.459 403 Y N 3.466 123.675 120.300 -0.152 0.000 2.359 403 Y HA 0.292 4.865 4.550 0.037 0.000 0.334 403 Y C -0.523 175.193 175.900 -0.307 0.000 1.058 403 Y CA -0.350 57.443 58.100 -0.512 0.000 1.244 403 Y CB 0.476 38.658 38.460 -0.462 0.000 1.187 403 Y HN 0.447 nan 8.280 nan 0.000 0.510 404 I N 8.282 128.376 120.570 -0.793 0.000 2.493 404 I HA 0.301 4.483 4.170 0.019 0.000 0.279 404 I C -0.607 175.036 176.117 -0.791 0.000 1.045 404 I CA -0.828 60.114 61.300 -0.596 0.000 1.106 404 I CB 0.868 38.675 38.000 -0.322 0.000 1.216 404 I HN 0.584 nan 8.210 nan 0.000 0.459 405 R N 3.325 123.319 120.500 -0.844 0.000 2.643 405 R HA 0.243 4.594 4.340 0.019 0.000 0.270 405 R C 0.230 176.308 176.300 -0.370 0.000 1.061 405 R CA 0.177 55.882 56.100 -0.658 0.000 1.107 405 R CB 0.446 30.498 30.300 -0.413 0.000 0.999 405 R HN 0.647 nan 8.270 nan 0.000 0.460 406 T N -1.906 112.457 114.554 -0.318 0.000 3.111 406 T HA 0.180 4.541 4.350 0.019 0.000 0.284 406 T C 0.020 174.636 174.700 -0.141 0.000 0.983 406 T CA -0.586 61.395 62.100 -0.200 0.000 0.900 406 T CB -0.016 68.749 68.868 -0.172 0.000 1.132 406 T HN 0.669 nan 8.240 nan 0.000 0.531 407 N N 0.397 118.998 118.700 -0.165 0.000 2.446 407 N HA 0.298 5.049 4.740 0.019 0.000 0.272 407 N C 0.140 175.624 175.510 -0.043 0.000 1.127 407 N CA -0.466 52.545 53.050 -0.065 0.000 0.896 407 N CB 1.921 40.386 38.487 -0.038 0.000 1.658 407 N HN 0.053 nan 8.380 nan 0.000 0.483 408 L N 1.465 122.698 121.223 0.016 0.000 2.456 408 L HA -0.006 4.346 4.340 0.019 0.000 0.224 408 L C 1.490 178.401 176.870 0.068 0.000 1.148 408 L CA 0.652 55.504 54.840 0.020 0.000 0.825 408 L CB -0.264 41.824 42.059 0.049 0.000 0.937 408 L HN 0.472 nan 8.230 nan 0.000 0.450 409 N N 0.065 118.842 118.700 0.127 0.000 2.383 409 N HA 0.064 4.816 4.740 0.019 0.000 0.192 409 N C 0.088 175.692 175.510 0.158 0.000 1.141 409 N CA 0.260 53.431 53.050 0.201 0.000 0.851 409 N CB 0.229 38.845 38.487 0.215 0.000 0.976 409 N HN 0.165 nan 8.380 nan 0.000 0.465 410 M N 1.523 121.137 119.600 0.023 0.000 2.268 410 M HA 0.380 4.872 4.480 0.019 0.000 0.344 410 M C -2.246 174.042 176.300 -0.019 0.000 1.106 410 M CA -1.992 53.293 55.300 -0.026 0.000 1.010 410 M CB 1.857 34.372 32.600 -0.142 0.000 1.649 410 M HN -0.151 nan 8.290 nan 0.000 0.443 411 P HA 0.024 nan 4.420 nan 0.000 0.270 411 P C -0.266 177.060 177.300 0.042 0.000 1.223 411 P CA 0.289 63.382 63.100 -0.011 0.000 0.785 411 P CB 0.451 32.149 31.700 -0.004 0.000 0.923 412 H N -0.773 118.360 119.070 0.105 0.000 2.456 412 H HA -0.018 4.544 4.556 0.010 0.000 0.296 412 H C 0.891 176.319 175.328 0.166 0.000 1.079 412 H CA 1.466 57.591 56.048 0.128 0.000 1.322 412 H CB 0.096 29.901 29.762 0.071 0.000 1.388 412 H HN 0.510 nan 8.280 nan 0.000 0.538 413 S N -0.692 115.093 115.700 0.142 0.000 2.550 413 S HA 0.507 4.988 4.470 0.019 0.000 0.270 413 S C -1.247 173.201 174.600 -0.252 0.000 1.145 413 S CA -1.177 56.985 58.200 -0.063 0.000 0.852 413 S CB 1.797 65.020 63.200 0.038 0.000 1.119 413 S HN 0.079 nan 8.310 nan 0.000 0.465 414 L N 1.329 122.288 121.223 -0.439 0.000 2.330 414 L HA 0.639 4.991 4.340 0.019 0.000 0.271 414 L C -2.381 174.514 176.870 0.041 0.000 1.013 414 L CA -2.377 52.325 54.840 -0.231 0.000 0.816 414 L CB 1.602 43.420 42.059 -0.401 0.000 1.287 414 L HN 0.525 nan 8.230 nan 0.000 0.435 415 P HA 0.092 nan 4.420 nan 0.000 0.271 415 P C -1.093 176.345 177.300 0.229 0.000 1.216 415 P CA -0.554 62.653 63.100 0.178 0.000 0.776 415 P CB 0.373 32.170 31.700 0.162 0.000 0.881 416 Q N 2.808 122.693 119.800 0.142 0.000 2.244 416 Q HA 0.060 4.412 4.340 0.019 0.000 0.276 416 Q C 0.143 176.173 176.000 0.050 0.000 1.122 416 Q CA 0.681 56.556 55.803 0.119 0.000 0.920 416 Q CB 0.160 28.947 28.738 0.082 0.000 1.186 416 Q HN 0.337 nan 8.270 nan 0.000 0.393 417 R N 1.080 121.579 120.500 -0.001 0.000 2.265 417 R HA 0.084 4.436 4.340 0.019 0.000 0.314 417 R C 1.438 177.697 176.300 -0.068 0.000 1.053 417 R CA 0.000 56.036 56.100 -0.107 0.000 0.931 417 R CB 0.646 30.768 30.300 -0.298 0.000 1.024 417 R HN 0.686 nan 8.270 nan 0.000 0.457 418 S N 1.711 117.378 115.700 -0.056 0.000 2.465 418 S HA -0.127 4.355 4.470 0.019 0.000 0.241 418 S C 1.520 176.084 174.600 -0.060 0.000 1.000 418 S CA 1.147 59.322 58.200 -0.041 0.000 0.964 418 S CB 0.046 63.227 63.200 -0.033 0.000 0.763 418 S HN 0.800 nan 8.310 nan 0.000 0.512 419 G N 0.034 108.777 108.800 -0.094 0.000 3.088 419 G HA2 0.527 4.499 3.960 0.019 0.000 0.217 419 G HA3 0.527 4.499 3.960 0.019 0.000 0.217 419 G C 0.693 175.508 174.900 -0.142 0.000 1.159 419 G CA 0.006 45.038 45.100 -0.114 0.000 0.760 419 G HN 1.258 nan 8.290 nan 0.000 0.550 420 G N -0.578 108.148 108.800 -0.124 0.000 2.612 420 G HA2 0.035 4.006 3.960 0.019 0.000 0.686 420 G HA3 0.035 4.006 3.960 0.019 0.000 0.686 420 G C 0.364 175.149 174.900 -0.191 0.000 1.274 420 G CA -0.112 44.899 45.100 -0.148 0.000 0.849 420 G HN 0.879 nan 8.290 nan 0.000 0.595 421 F N -0.019 119.805 119.950 -0.211 0.000 2.408 421 F HA 0.119 4.655 4.527 0.015 0.000 0.300 421 F C 2.283 177.910 175.800 -0.288 0.000 1.090 421 F CA 1.477 59.256 58.000 -0.369 0.000 1.427 421 F CB -0.173 38.193 39.000 -1.057 0.000 1.070 421 F HN 0.386 nan 8.300 nan 0.000 0.549 422 R N 0.913 120.956 120.500 -0.762 0.000 2.148 422 R HA -0.110 4.241 4.340 0.019 0.000 0.227 422 R C 1.341 177.495 176.300 -0.243 0.000 1.103 422 R CA 1.233 56.998 56.100 -0.558 0.000 0.983 422 R CB -0.763 29.194 30.300 -0.572 0.000 0.874 422 R HN 0.377 nan 8.270 nan 0.000 0.451 423 D N 0.005 120.267 120.400 -0.231 0.000 2.218 423 D HA -0.149 4.503 4.640 0.019 0.000 0.204 423 D C 1.496 177.732 176.300 -0.106 0.000 0.976 423 D CA 0.972 54.856 54.000 -0.192 0.000 0.853 423 D CB -0.191 40.464 40.800 -0.243 0.000 0.939 423 D HN 0.220 nan 8.370 nan 0.000 0.481 424 Y N 1.391 121.706 120.300 0.024 0.000 2.384 424 Y HA -0.129 4.424 4.550 0.005 0.000 0.289 424 Y C 2.315 178.344 175.900 0.215 0.000 1.152 424 Y CA 0.707 58.919 58.100 0.188 0.000 1.258 424 Y CB -0.200 38.452 38.460 0.320 0.000 0.979 424 Y HN 0.077 nan 8.280 nan 0.000 0.549 425 E N 0.365 120.682 120.200 0.196 0.000 2.085 425 E HA -0.206 4.156 4.350 0.019 0.000 0.194 425 E C 1.230 177.935 176.600 0.174 0.000 0.994 425 E CA 1.249 57.739 56.400 0.150 0.000 0.801 425 E CB 0.018 29.727 29.700 0.015 0.000 0.743 425 E HN 0.427 nan 8.360 nan 0.000 0.453 426 K N -0.079 120.385 120.400 0.106 0.000 2.410 426 K HA 0.055 4.387 4.320 0.019 0.000 0.200 426 K C -0.430 176.264 176.600 0.156 0.000 1.023 426 K CA 0.110 56.454 56.287 0.095 0.000 1.149 426 K CB 0.581 33.073 32.500 -0.013 0.000 0.859 426 K HN -0.069 nan 8.250 nan 0.000 0.514 427 D N 0.883 121.420 120.400 0.229 0.000 2.752 427 D HA 0.184 4.835 4.640 0.019 0.000 0.242 427 D C -1.229 175.309 176.300 0.396 0.000 1.295 427 D CA -0.187 53.987 54.000 0.289 0.000 0.846 427 D CB 0.657 41.588 40.800 0.219 0.000 1.454 427 D HN 0.157 nan 8.370 nan 0.000 0.535 428 A N 2.671 125.710 122.820 0.365 0.000 2.351 428 A HA 0.708 5.039 4.320 0.019 0.000 0.257 428 A C -2.286 175.418 177.584 0.200 0.000 1.087 428 A CA -0.845 51.402 52.037 0.349 0.000 0.798 428 A CB 0.353 19.445 19.000 0.153 0.000 1.033 428 A HN 0.342 nan 8.150 nan 0.000 0.488 429 P HA 0.474 nan 4.420 nan 0.000 0.281 429 P C -0.334 176.918 177.300 -0.079 0.000 1.281 429 P CA -0.513 62.614 63.100 0.045 0.000 0.811 429 P CB 0.679 32.398 31.700 0.031 0.000 1.154 430 I N -2.094 118.452 120.570 -0.041 0.000 2.764 430 I HA 0.418 4.599 4.170 0.019 0.000 0.294 430 I C 0.635 176.722 176.117 -0.050 0.000 1.045 430 I CA -0.574 60.693 61.300 -0.055 0.000 1.340 430 I CB 0.669 38.661 38.000 -0.014 0.000 1.436 430 I HN 0.299 nan 8.210 nan 0.000 0.567 431 T N 1.324 115.858 114.554 -0.032 0.000 2.771 431 T HA 0.258 4.620 4.350 0.019 0.000 0.290 431 T C 1.122 175.867 174.700 0.075 0.000 1.005 431 T CA -0.660 61.462 62.100 0.036 0.000 0.944 431 T CB 1.383 70.300 68.868 0.083 0.000 1.147 431 T HN 0.465 nan 8.240 nan 0.000 0.534 432 V N -0.315 119.680 119.914 0.134 0.000 2.358 432 V HA -0.047 4.085 4.120 0.019 0.000 0.246 432 V C 2.344 178.514 176.094 0.126 0.000 1.047 432 V CA 1.578 63.949 62.300 0.119 0.000 1.035 432 V CB -1.089 30.806 31.823 0.120 0.000 0.658 432 V HN 0.775 nan 8.190 nan 0.000 0.452 433 F N 1.475 121.416 119.950 -0.015 0.000 2.333 433 F HA -0.024 4.514 4.527 0.018 0.000 0.300 433 F C 2.294 178.084 175.800 -0.016 0.000 1.083 433 F CA 1.073 59.059 58.000 -0.025 0.000 1.395 433 F CB -1.323 37.660 39.000 -0.029 0.000 1.056 433 F HN 0.187 nan 8.300 nan 0.000 0.529 434 G N -0.566 108.306 108.800 0.120 0.000 2.491 434 G HA2 -0.292 3.680 3.960 0.019 0.000 0.218 434 G HA3 -0.292 3.680 3.960 0.019 0.000 0.218 434 G C 1.821 176.732 174.900 0.018 0.000 1.180 434 G CA 1.322 46.433 45.100 0.020 0.000 0.774 434 G HN 0.428 nan 8.290 nan 0.000 0.562 435 C N 0.147 119.455 119.300 0.012 0.000 2.413 435 C HA -0.045 4.427 4.460 0.019 0.000 0.276 435 C C 2.775 177.742 174.990 -0.039 0.000 1.236 435 C CA 1.191 60.206 59.018 -0.004 0.000 1.735 435 C CB -0.975 26.764 27.740 -0.002 0.000 2.031 435 C HN 0.536 nan 8.230 nan 0.000 0.474 436 M N 0.418 119.963 119.600 -0.093 0.000 2.065 436 M HA -0.288 4.203 4.480 0.019 0.000 0.259 436 M C 2.462 178.721 176.300 -0.069 0.000 1.069 436 M CA 1.872 57.087 55.300 -0.142 0.000 1.110 436 M CB -0.442 31.968 32.600 -0.317 0.000 1.328 436 M HN 0.474 nan 8.290 nan 0.000 0.405 437 Q N -0.311 119.483 119.800 -0.010 0.000 2.045 437 Q HA -0.222 4.130 4.340 0.019 0.000 0.206 437 Q C 2.053 178.065 176.000 0.020 0.000 0.991 437 Q CA 2.350 58.179 55.803 0.044 0.000 0.851 437 Q CB -0.421 28.383 28.738 0.110 0.000 0.911 437 Q HN 0.697 nan 8.270 nan 0.000 0.418 438 A N 0.820 123.650 122.820 0.017 0.000 1.877 438 A HA -0.209 4.123 4.320 0.019 0.000 0.216 438 A C 2.032 179.606 177.584 -0.016 0.000 1.186 438 A CA 1.335 53.382 52.037 0.016 0.000 0.620 438 A CB -0.504 18.511 19.000 0.026 0.000 0.822 438 A HN 0.196 nan 8.150 nan 0.000 0.443 439 R N -0.494 119.984 120.500 -0.036 0.000 2.080 439 R HA -0.137 4.215 4.340 0.019 0.000 0.236 439 R C 2.149 178.414 176.300 -0.057 0.000 1.137 439 R CA 1.813 57.880 56.100 -0.055 0.000 0.943 439 R CB -0.645 29.616 30.300 -0.065 0.000 0.846 439 R HN 0.580 nan 8.270 nan 0.000 0.431 440 L N 0.197 121.387 121.223 -0.056 0.000 2.043 440 L HA -0.244 4.107 4.340 0.019 0.000 0.212 440 L C 2.536 179.359 176.870 -0.077 0.000 1.075 440 L CA 1.292 56.096 54.840 -0.061 0.000 0.752 440 L CB -0.563 41.467 42.059 -0.048 0.000 0.891 440 L HN 0.099 nan 8.230 nan 0.000 0.432 441 V N 0.155 120.024 119.914 -0.074 0.000 2.261 441 V HA -0.232 3.900 4.120 0.019 0.000 0.246 441 V C 2.648 178.665 176.094 -0.129 0.000 1.047 441 V CA 2.102 64.329 62.300 -0.122 0.000 1.015 441 V CB -1.254 30.524 31.823 -0.074 0.000 0.642 441 V HN 0.585 nan 8.190 nan 0.000 0.446 442 G N -0.286 108.468 108.800 -0.076 0.000 2.476 442 G HA2 -0.265 3.707 3.960 0.019 0.000 0.218 442 G HA3 -0.265 3.707 3.960 0.019 0.000 0.218 442 G C 1.414 176.268 174.900 -0.077 0.000 1.164 442 G CA 1.087 46.147 45.100 -0.067 0.000 0.768 442 G HN 0.612 nan 8.290 nan 0.000 0.560 443 E N 0.836 120.991 120.200 -0.074 0.000 2.051 443 E HA -0.073 4.289 4.350 0.019 0.000 0.192 443 E C 2.981 179.532 176.600 -0.082 0.000 0.991 443 E CA 0.753 57.112 56.400 -0.068 0.000 0.799 443 E CB -0.323 29.340 29.700 -0.062 0.000 0.748 443 E HN 0.399 nan 8.360 nan 0.000 0.449 444 A N 1.856 124.612 122.820 -0.107 0.000 1.892 444 A HA -0.217 4.114 4.320 0.019 0.000 0.218 444 A C 2.285 179.781 177.584 -0.148 0.000 1.188 444 A CA 1.380 53.338 52.037 -0.132 0.000 0.631 444 A CB -0.851 18.043 19.000 -0.177 0.000 0.822 444 A HN 0.151 nan 8.150 nan 0.000 0.447 445 L N -1.391 119.730 121.223 -0.171 0.000 2.017 445 L HA -0.186 4.166 4.340 0.019 0.000 0.208 445 L C 2.608 179.419 176.870 -0.097 0.000 1.073 445 L CA 1.448 56.184 54.840 -0.173 0.000 0.745 445 L CB -0.449 41.508 42.059 -0.169 0.000 0.894 445 L HN 0.528 nan 8.230 nan 0.000 0.432 446 L N -0.100 121.082 121.223 -0.068 0.000 2.046 446 L HA -0.215 4.137 4.340 0.019 0.000 0.208 446 L C 2.319 179.167 176.870 -0.037 0.000 1.077 446 L CA 1.749 56.566 54.840 -0.038 0.000 0.747 446 L CB -0.379 41.662 42.059 -0.030 0.000 0.896 446 L HN 0.186 nan 8.230 nan 0.000 0.432 447 E N -0.505 119.666 120.200 -0.049 0.000 2.118 447 E HA -0.196 4.166 4.350 0.019 0.000 0.195 447 E C 1.925 178.501 176.600 -0.039 0.000 0.992 447 E CA 1.418 57.793 56.400 -0.042 0.000 0.804 447 E CB -0.228 29.444 29.700 -0.048 0.000 0.741 447 E HN 0.696 nan 8.360 nan 0.000 0.458 448 S N 0.609 116.277 115.700 -0.053 0.000 2.701 448 S HA -0.009 4.472 4.470 0.019 0.000 0.220 448 S C 0.345 174.933 174.600 -0.021 0.000 0.954 448 S CA -0.176 57.998 58.200 -0.044 0.000 0.936 448 S CB -0.211 62.946 63.200 -0.071 0.000 0.777 448 S HN 0.176 nan 8.310 nan 0.000 0.518 449 N N 1.186 119.877 118.700 -0.014 0.000 2.716 449 N HA -0.124 4.627 4.740 0.019 0.000 0.250 449 N C -1.018 174.506 175.510 0.022 0.000 1.033 449 N CA 1.302 54.355 53.050 0.005 0.000 0.727 449 N CB -1.934 36.560 38.487 0.011 0.000 0.950 449 N HN 0.488 nan 8.380 nan 0.000 0.541 450 T N 0.748 115.309 114.554 0.011 0.000 2.727 450 T HA 0.360 4.721 4.350 0.019 0.000 0.298 450 T C 0.758 175.502 174.700 0.073 0.000 0.942 450 T CA -0.420 61.708 62.100 0.046 0.000 0.997 450 T CB 1.710 70.563 68.868 -0.026 0.000 0.917 450 T HN -0.077 nan 8.240 nan 0.000 0.487 451 V N 5.681 125.662 119.914 0.112 0.000 2.546 451 V HA 0.335 4.466 4.120 0.019 0.000 0.284 451 V C 0.192 176.385 176.094 0.165 0.000 1.050 451 V CA -0.773 61.597 62.300 0.117 0.000 0.981 451 V CB 0.924 32.808 31.823 0.102 0.000 0.990 451 V HN 0.681 nan 8.190 nan 0.000 0.474 452 I N 3.831 124.490 120.570 0.148 0.000 2.377 452 I HA 0.413 4.594 4.170 0.019 0.000 0.293 452 I C 0.651 176.842 176.117 0.124 0.000 0.987 452 I CA -0.171 61.230 61.300 0.169 0.000 1.185 452 I CB 1.617 39.714 38.000 0.160 0.000 1.341 452 I HN 0.648 nan 8.210 nan 0.000 0.455 453 D N 3.415 123.884 120.400 0.116 0.000 2.463 453 D HA 0.118 4.770 4.640 0.019 0.000 0.237 453 D C 0.219 176.750 176.300 0.385 0.000 1.013 453 D CA 0.736 54.821 54.000 0.141 0.000 0.910 453 D CB 0.773 41.563 40.800 -0.017 0.000 1.080 453 D HN 0.572 nan 8.370 nan 0.000 0.498 454 H N -0.276 118.816 119.070 0.037 0.000 2.717 454 H HA 0.503 5.071 4.556 0.020 0.000 0.366 454 H C -1.229 174.090 175.328 -0.015 0.000 1.132 454 H CA -0.855 55.178 56.048 -0.026 0.000 1.180 454 H CB 3.435 33.243 29.762 0.076 0.000 1.678 454 H HN -0.211 nan 8.280 nan 0.000 0.537 455 V N 4.656 124.530 119.914 -0.067 0.000 2.482 455 V HA 0.344 4.476 4.120 0.019 0.000 0.295 455 V C -1.627 174.325 176.094 -0.238 0.000 1.026 455 V CA -0.391 61.887 62.300 -0.037 0.000 0.856 455 V CB 0.445 32.267 31.823 -0.003 0.000 1.001 455 V HN 0.625 nan 8.190 nan 0.000 0.424 456 Y N 5.408 125.675 120.300 -0.055 0.000 2.419 456 Y HA 0.787 5.350 4.550 0.022 0.000 0.328 456 Y C 0.667 176.536 175.900 -0.052 0.000 1.162 456 Y CA -0.096 57.943 58.100 -0.102 0.000 1.174 456 Y CB 1.818 40.228 38.460 -0.083 0.000 1.228 456 Y HN 0.973 nan 8.280 nan 0.000 0.473 457 C N -0.813 118.540 119.300 0.089 0.000 3.241 457 C HA 0.783 5.254 4.460 0.019 0.000 0.312 457 C C 0.056 175.081 174.990 0.060 0.000 1.350 457 C CA -1.179 57.877 59.018 0.063 0.000 1.415 457 C CB 0.961 28.717 27.740 0.027 0.000 1.770 457 C HN 0.945 nan 8.230 nan 0.000 0.466 458 S N 1.468 117.201 115.700 0.055 0.000 2.589 458 S HA 0.441 4.923 4.470 0.019 0.000 0.265 458 S C -1.160 173.414 174.600 -0.044 0.000 1.342 458 S CA -0.123 58.131 58.200 0.089 0.000 1.005 458 S CB 0.636 63.974 63.200 0.231 0.000 0.909 458 S HN 0.803 nan 8.310 nan 0.000 0.555 459 P HA 0.127 nan 4.420 nan 0.000 0.241 459 P C 0.076 177.114 177.300 -0.438 0.000 1.191 459 P CA 0.002 62.818 63.100 -0.475 0.000 0.771 459 P CB -0.195 30.935 31.700 -0.949 0.000 0.929 460 S N 0.656 116.263 115.700 -0.155 0.000 2.563 460 S HA -0.007 4.474 4.470 0.019 0.000 0.284 460 S C 1.386 176.059 174.600 0.121 0.000 1.331 460 S CA -0.422 57.889 58.200 0.185 0.000 1.047 460 S CB 0.174 63.628 63.200 0.423 0.000 0.859 460 S HN -0.005 nan 8.310 nan 0.000 0.514 461 L N 4.748 126.087 121.223 0.194 0.000 2.046 461 L HA -0.131 4.221 4.340 0.019 0.000 0.208 461 L C 2.540 179.465 176.870 0.093 0.000 1.077 461 L CA 1.676 56.604 54.840 0.146 0.000 0.747 461 L CB -0.646 41.535 42.059 0.204 0.000 0.896 461 L HN 0.798 nan 8.230 nan 0.000 0.432 462 R N -1.211 119.325 120.500 0.059 0.000 2.117 462 R HA -0.206 4.146 4.340 0.019 0.000 0.243 462 R C 2.139 178.435 176.300 -0.007 0.000 1.143 462 R CA 1.907 57.987 56.100 -0.033 0.000 0.968 462 R CB -1.972 28.189 30.300 -0.231 0.000 0.863 462 R HN 0.439 nan 8.270 nan 0.000 0.444 463 C N 0.794 120.083 119.300 -0.018 0.000 2.476 463 C HA 0.032 4.504 4.460 0.019 0.000 0.278 463 C C 2.912 177.925 174.990 0.037 0.000 1.274 463 C CA 0.304 59.324 59.018 0.004 0.000 1.713 463 C CB -0.589 27.113 27.740 -0.062 0.000 2.039 463 C HN 0.366 nan 8.230 nan 0.000 0.484 464 V N 0.902 120.836 119.914 0.032 0.000 2.250 464 V HA -0.361 3.771 4.120 0.019 0.000 0.250 464 V C 2.524 178.664 176.094 0.076 0.000 1.060 464 V CA 2.267 64.592 62.300 0.042 0.000 1.030 464 V CB -0.937 30.904 31.823 0.030 0.000 0.643 464 V HN 0.624 nan 8.190 nan 0.000 0.445 465 Q N -0.806 119.042 119.800 0.080 0.000 2.084 465 Q HA -0.195 4.157 4.340 0.019 0.000 0.202 465 Q C 2.347 178.417 176.000 0.117 0.000 0.978 465 Q CA 2.143 58.010 55.803 0.108 0.000 0.844 465 Q CB -0.379 28.411 28.738 0.088 0.000 0.898 465 Q HN 0.681 nan 8.270 nan 0.000 0.426 466 T N 0.789 115.399 114.554 0.094 0.000 2.708 466 T HA -0.172 4.190 4.350 0.019 0.000 0.266 466 T C 1.903 176.653 174.700 0.084 0.000 1.037 466 T CA 1.235 63.389 62.100 0.090 0.000 1.146 466 T CB -0.347 68.587 68.868 0.110 0.000 0.865 466 T HN 0.410 nan 8.240 nan 0.000 0.435 467 A N 1.172 124.043 122.820 0.086 0.000 1.908 467 A HA -0.217 4.115 4.320 0.019 0.000 0.218 467 A C 2.031 179.664 177.584 0.081 0.000 1.181 467 A CA 2.366 54.448 52.037 0.075 0.000 0.627 467 A CB -0.969 18.065 19.000 0.058 0.000 0.818 467 A HN 0.663 nan 8.150 nan 0.000 0.445 468 H N 0.494 119.573 119.070 0.015 0.000 2.321 468 H HA -0.073 4.504 4.556 0.034 0.000 0.300 468 H C 1.978 177.314 175.328 0.013 0.000 1.087 468 H CA 2.122 58.176 56.048 0.010 0.000 1.319 468 H CB -0.195 29.575 29.762 0.013 0.000 1.379 468 H HN 0.447 nan 8.280 nan 0.000 0.501 469 N N 0.063 118.721 118.700 -0.069 0.000 2.244 469 N HA -0.103 4.649 4.740 0.019 0.000 0.183 469 N C 2.117 177.571 175.510 -0.093 0.000 1.016 469 N CA 1.246 54.223 53.050 -0.122 0.000 0.866 469 N CB 0.049 38.525 38.487 -0.018 0.000 0.980 469 N HN 0.423 nan 8.380 nan 0.000 0.430 470 I N 1.487 122.035 120.570 -0.037 0.000 2.163 470 I HA -0.262 3.920 4.170 0.019 0.000 0.243 470 I C 2.212 178.300 176.117 -0.049 0.000 1.085 470 I CA 0.967 62.254 61.300 -0.021 0.000 1.347 470 I CB -0.242 37.777 38.000 0.031 0.000 1.044 470 I HN 0.087 nan 8.210 nan 0.000 0.408 471 L N 0.321 121.503 121.223 -0.068 0.000 2.127 471 L HA -0.238 4.114 4.340 0.019 0.000 0.211 471 L C 2.523 179.328 176.870 -0.108 0.000 1.089 471 L CA 1.475 56.270 54.840 -0.075 0.000 0.757 471 L CB -0.549 41.471 42.059 -0.066 0.000 0.899 471 L HN 0.256 nan 8.230 nan 0.000 0.434 472 K N -0.058 120.233 120.400 -0.182 0.000 2.001 472 K HA -0.107 4.225 4.320 0.019 0.000 0.208 472 K C 2.129 178.677 176.600 -0.086 0.000 1.048 472 K CA 1.324 57.519 56.287 -0.154 0.000 0.932 472 K CB -0.477 31.901 32.500 -0.204 0.000 0.715 472 K HN 0.343 nan 8.250 nan 0.000 0.437 473 G N 1.113 109.865 108.800 -0.079 0.000 2.442 473 G HA2 -0.233 3.738 3.960 0.019 0.000 0.219 473 G HA3 -0.233 3.738 3.960 0.019 0.000 0.219 473 G C 1.286 176.158 174.900 -0.047 0.000 1.141 473 G CA 0.480 45.544 45.100 -0.060 0.000 0.763 473 G HN 0.106 nan 8.290 nan 0.000 0.554 474 L N 0.099 121.297 121.223 -0.042 0.000 2.376 474 L HA 0.152 4.503 4.340 0.019 0.000 0.219 474 L C 1.225 178.090 176.870 -0.007 0.000 1.133 474 L CA 0.771 55.597 54.840 -0.022 0.000 0.816 474 L CB -0.794 41.258 42.059 -0.011 0.000 0.933 474 L HN 0.472 nan 8.230 nan 0.000 0.449 475 Q N -0.074 119.717 119.800 -0.016 0.000 2.457 475 Q HA -0.240 4.112 4.340 0.019 0.000 0.333 475 Q C 0.168 176.186 176.000 0.030 0.000 1.448 475 Q CA 0.419 56.222 55.803 -0.001 0.000 0.891 475 Q CB -0.863 27.876 28.738 0.002 0.000 1.142 475 Q HN 0.495 nan 8.270 nan 0.000 0.375 476 Q N -0.948 118.867 119.800 0.024 0.000 1.988 476 Q HA -0.017 4.334 4.340 0.019 0.000 0.202 476 Q C 0.638 176.655 176.000 0.029 0.000 0.760 476 Q CA 0.593 56.431 55.803 0.057 0.000 0.940 476 Q CB 0.638 29.401 28.738 0.042 0.000 1.214 476 Q HN 0.594 nan 8.270 nan 0.000 0.432 477 D N 1.081 121.484 120.400 0.006 0.000 2.178 477 D HA -0.148 4.504 4.640 0.019 0.000 0.201 477 D C 0.938 177.278 176.300 0.066 0.000 0.980 477 D CA 1.149 55.158 54.000 0.015 0.000 0.842 477 D CB -0.202 40.572 40.800 -0.043 0.000 0.948 477 D HN 0.267 nan 8.370 nan 0.000 0.472 478 N N -0.524 118.219 118.700 0.072 0.000 2.234 478 N HA -0.083 4.669 4.740 0.019 0.000 0.227 478 N C 1.049 176.631 175.510 0.120 0.000 1.151 478 N CA -0.220 52.878 53.050 0.080 0.000 0.865 478 N CB -0.492 38.037 38.487 0.069 0.000 1.066 478 N HN 0.460 nan 8.380 nan 0.000 0.515 479 H N -0.242 118.838 119.070 0.016 0.000 2.594 479 H HA 0.357 4.924 4.556 0.018 0.000 0.274 479 H C -0.317 175.018 175.328 0.011 0.000 0.982 479 H CA -0.265 55.791 56.048 0.014 0.000 1.228 479 H CB 0.832 30.604 29.762 0.016 0.000 1.447 479 H HN 0.033 nan 8.280 nan 0.000 0.485 480 L N 1.888 122.969 121.223 -0.237 0.000 2.334 480 L HA 0.401 4.753 4.340 0.019 0.000 0.272 480 L C -0.829 175.961 176.870 -0.135 0.000 1.020 480 L CA -0.580 54.087 54.840 -0.289 0.000 0.812 480 L CB 1.817 43.728 42.059 -0.246 0.000 1.264 480 L HN 0.061 nan 8.230 nan 0.000 0.439 481 K N 3.479 123.788 120.400 -0.152 0.000 2.541 481 K HA 0.483 4.815 4.320 0.019 0.000 0.250 481 K C -1.224 175.268 176.600 -0.181 0.000 0.950 481 K CA -0.521 55.692 56.287 -0.123 0.000 0.805 481 K CB 1.990 34.424 32.500 -0.110 0.000 1.166 481 K HN 0.403 nan 8.250 nan 0.000 0.430 482 I N 3.144 123.630 120.570 -0.139 0.000 2.556 482 I HA 0.090 4.272 4.170 0.019 0.000 0.284 482 I C 0.238 176.182 176.117 -0.288 0.000 1.114 482 I CA 0.057 61.244 61.300 -0.188 0.000 1.418 482 I CB 0.402 38.350 38.000 -0.087 0.000 1.394 482 I HN 0.316 nan 8.210 nan 0.000 0.552 483 R N 5.313 125.505 120.500 -0.513 0.000 2.233 483 R HA 0.394 4.745 4.340 0.019 0.000 0.334 483 R C -0.998 175.022 176.300 -0.466 0.000 1.037 483 R CA -0.611 55.015 56.100 -0.790 0.000 0.920 483 R CB 1.109 30.391 30.300 -1.695 0.000 1.137 483 R HN 0.387 nan 8.270 nan 0.000 0.492 484 V N 3.134 122.954 119.914 -0.157 0.000 2.446 484 V HA 0.021 4.153 4.120 0.019 0.000 0.276 484 V C 0.289 176.479 176.094 0.160 0.000 1.030 484 V CA 0.226 62.528 62.300 0.003 0.000 1.033 484 V CB 0.838 32.669 31.823 0.012 0.000 0.993 484 V HN 0.617 nan 8.190 nan 0.000 0.477 485 E N 8.108 128.402 120.200 0.157 0.000 2.207 485 E HA 0.422 4.784 4.350 0.019 0.000 0.250 485 E C -2.184 174.487 176.600 0.119 0.000 0.890 485 E CA -2.281 54.271 56.400 0.253 0.000 0.749 485 E CB 1.960 31.860 29.700 0.333 0.000 1.193 485 E HN 0.273 nan 8.360 nan 0.000 0.423 486 P HA -0.056 nan 4.420 nan 0.000 0.221 486 P C 1.088 178.449 177.300 0.102 0.000 1.145 486 P CA 1.235 64.316 63.100 -0.033 0.000 0.795 486 P CB 0.367 32.060 31.700 -0.010 0.000 0.775 487 G N -0.447 108.434 108.800 0.136 0.000 2.470 487 G HA2 -0.188 3.784 3.960 0.019 0.000 0.220 487 G HA3 -0.188 3.784 3.960 0.019 0.000 0.220 487 G C 1.251 176.244 174.900 0.155 0.000 1.121 487 G CA 0.264 45.450 45.100 0.144 0.000 0.766 487 G HN 0.272 nan 8.290 nan 0.000 0.553 488 L N -0.311 121.013 121.223 0.168 0.000 2.610 488 L HA 0.282 4.633 4.340 0.019 0.000 0.232 488 L C 1.079 178.152 176.870 0.340 0.000 1.149 488 L CA -0.717 54.241 54.840 0.196 0.000 0.872 488 L CB -0.232 41.919 42.059 0.154 0.000 0.992 488 L HN 0.176 nan 8.230 nan 0.000 0.447 489 F N 2.288 122.349 119.950 0.185 0.000 2.490 489 F HA 0.069 4.607 4.527 0.018 0.000 0.336 489 F C 1.276 177.232 175.800 0.262 0.000 1.178 489 F CA -1.100 57.028 58.000 0.214 0.000 1.301 489 F CB 0.444 39.477 39.000 0.056 0.000 1.175 489 F HN 0.125 nan 8.300 nan 0.000 0.593 490 E N 3.978 123.409 120.200 -1.282 0.000 2.391 490 E HA -0.035 4.327 4.350 0.019 0.000 0.255 490 E C -0.802 175.357 176.600 -0.735 0.000 1.187 490 E CA -0.797 55.081 56.400 -0.871 0.000 0.941 490 E CB 0.178 29.266 29.700 -1.020 0.000 1.010 490 E HN 0.697 nan 8.360 nan 0.000 0.458 491 W N 3.137 123.678 121.300 -1.265 0.000 2.443 491 W HA -0.039 4.632 4.660 0.018 0.000 0.335 491 W C 0.807 176.936 176.519 -0.649 0.000 1.382 491 W CA 0.255 56.863 57.345 -1.228 0.000 1.305 491 W CB -0.031 28.449 29.460 -1.633 0.000 1.283 491 W HN 0.690 nan 8.180 nan 0.000 0.567 492 T N 2.589 117.188 114.554 0.074 0.000 3.155 492 T HA -0.124 4.237 4.350 0.019 0.000 0.264 492 T C 1.572 176.195 174.700 -0.128 0.000 1.160 492 T CA 0.874 63.053 62.100 0.132 0.000 1.075 492 T CB 0.031 69.071 68.868 0.287 0.000 0.921 492 T HN 0.545 nan 8.240 nan 0.000 0.533 493 K N 0.312 120.333 120.400 -0.632 0.000 2.057 493 K HA -0.041 4.291 4.320 0.019 0.000 0.206 493 K C 1.458 177.794 176.600 -0.440 0.000 1.050 493 K CA 1.094 56.925 56.287 -0.760 0.000 0.935 493 K CB -0.080 31.453 32.500 -1.612 0.000 0.715 493 K HN 0.493 nan 8.250 nan 0.000 0.439 494 W N 1.438 122.534 121.300 -0.340 0.000 3.096 494 W HA 0.019 4.690 4.660 0.018 0.000 0.241 494 W C 0.084 176.574 176.519 -0.048 0.000 1.316 494 W CA -0.063 57.169 57.345 -0.188 0.000 1.520 494 W CB -0.782 28.569 29.460 -0.182 0.000 1.128 494 W HN -0.276 nan 8.180 nan 0.000 0.707 495 V N 2.057 122.064 119.914 0.155 0.000 2.338 495 V HA 0.351 4.482 4.120 0.019 0.000 0.255 495 V C 0.887 177.028 176.094 0.079 0.000 1.082 495 V CA -1.105 61.293 62.300 0.164 0.000 0.951 495 V CB -0.527 31.406 31.823 0.183 0.000 1.102 495 V HN 0.018 nan 8.190 nan 0.000 0.489 496 A N 4.535 127.402 122.820 0.080 0.000 2.546 496 A HA 0.594 4.925 4.320 0.019 0.000 0.243 496 A C 0.983 178.579 177.584 0.020 0.000 1.063 496 A CA 0.919 52.981 52.037 0.043 0.000 0.757 496 A CB -0.422 18.604 19.000 0.043 0.000 0.991 496 A HN 1.936 nan 8.150 nan 0.000 0.503 497 G N 0.361 109.163 108.800 0.004 0.000 2.440 497 G HA2 0.170 4.142 3.960 0.019 0.000 0.684 497 G HA3 0.170 4.142 3.960 0.019 0.000 0.684 497 G C 0.531 175.421 174.900 -0.018 0.000 1.309 497 G CA 0.224 45.316 45.100 -0.013 0.000 0.931 497 G HN 1.539 nan 8.290 nan 0.000 0.612 498 S N -1.396 114.288 115.700 -0.026 0.000 2.527 498 S HA 0.385 4.866 4.470 0.019 0.000 0.222 498 S C 1.033 175.610 174.600 -0.038 0.000 0.985 498 S CA 1.844 60.028 58.200 -0.026 0.000 0.921 498 S CB -0.135 63.050 63.200 -0.025 0.000 0.772 498 S HN 1.470 nan 8.310 nan 0.000 0.529 499 T N 1.161 115.680 114.554 -0.058 0.000 2.916 499 T HA 0.504 4.865 4.350 0.019 0.000 0.298 499 T C -0.669 173.944 174.700 -0.144 0.000 1.031 499 T CA -0.722 61.323 62.100 -0.091 0.000 0.993 499 T CB 0.730 69.539 68.868 -0.098 0.000 1.045 499 T HN 0.182 nan 8.240 nan 0.000 0.454 500 L N 5.304 126.408 121.223 -0.198 0.000 2.506 500 L HA 0.253 4.605 4.340 0.019 0.000 0.281 500 L C -1.657 174.873 176.870 -0.567 0.000 1.228 500 L CA -1.508 53.110 54.840 -0.370 0.000 0.850 500 L CB 0.129 41.926 42.059 -0.438 0.000 1.110 500 L HN 0.550 nan 8.230 nan 0.000 0.496 501 P HA -0.016 nan 4.420 nan 0.000 0.268 501 P C -0.878 175.857 177.300 -0.941 0.000 1.208 501 P CA -0.198 62.426 63.100 -0.793 0.000 0.777 501 P CB 0.495 31.691 31.700 -0.840 0.000 0.875 502 A N 3.350 125.854 122.820 -0.526 0.000 2.922 502 A HA 0.192 4.524 4.320 0.019 0.000 0.298 502 A C -0.163 177.286 177.584 -0.226 0.000 1.588 502 A CA -0.624 51.203 52.037 -0.350 0.000 1.288 502 A CB -0.825 18.041 19.000 -0.223 0.000 1.130 502 A HN 0.384 nan 8.150 nan 0.000 0.557 503 W N 1.361 122.607 121.300 -0.089 0.000 2.170 503 W HA 0.178 4.846 4.660 0.014 0.000 0.342 503 W C 0.333 176.815 176.519 -0.062 0.000 1.294 503 W CA -0.699 56.604 57.345 -0.070 0.000 1.246 503 W CB 0.153 29.572 29.460 -0.070 0.000 1.156 503 W HN 0.386 nan 8.180 nan 0.000 0.572 504 I N 5.164 125.849 120.570 0.191 0.000 2.452 504 I HA 0.025 4.207 4.170 0.019 0.000 0.287 504 I C -1.636 174.537 176.117 0.094 0.000 1.079 504 I CA -1.645 59.708 61.300 0.087 0.000 1.387 504 I CB 0.187 38.216 38.000 0.048 0.000 1.404 504 I HN -0.117 nan 8.210 nan 0.000 0.522 505 P HA 0.153 nan 4.420 nan 0.000 0.272 505 P C -2.102 175.222 177.300 0.039 0.000 1.230 505 P CA -1.245 61.891 63.100 0.060 0.000 0.788 505 P CB 0.066 31.791 31.700 0.042 0.000 0.949 506 P HA -0.276 nan 4.420 nan 0.000 0.216 506 P C 1.593 178.901 177.300 0.013 0.000 1.167 506 P CA 2.349 65.463 63.100 0.024 0.000 0.914 506 P CB -0.466 31.254 31.700 0.034 0.000 0.793 507 S N -0.534 115.173 115.700 0.013 0.000 2.400 507 S HA -0.229 4.253 4.470 0.019 0.000 0.232 507 S C 1.869 176.471 174.600 0.004 0.000 1.025 507 S CA 1.351 59.555 58.200 0.006 0.000 0.993 507 S CB -1.297 61.906 63.200 0.006 0.000 0.808 507 S HN 0.267 nan 8.310 nan 0.000 0.478 508 E N 0.993 121.197 120.200 0.007 0.000 2.204 508 E HA 0.001 4.362 4.350 0.019 0.000 0.194 508 E C 1.968 178.570 176.600 0.003 0.000 0.989 508 E CA 0.965 57.368 56.400 0.006 0.000 0.824 508 E CB -0.301 29.403 29.700 0.007 0.000 0.756 508 E HN 0.551 nan 8.360 nan 0.000 0.477 509 L N 0.297 121.521 121.223 0.002 0.000 2.072 509 L HA -0.111 4.240 4.340 0.019 0.000 0.205 509 L C 2.558 179.409 176.870 -0.031 0.000 1.079 509 L CA 0.850 55.685 54.840 -0.009 0.000 0.752 509 L CB -0.395 41.661 42.059 -0.005 0.000 0.906 509 L HN 0.108 nan 8.230 nan 0.000 0.436 510 A N 0.319 123.124 122.820 -0.026 0.000 1.851 510 A HA -0.245 4.087 4.320 0.019 0.000 0.216 510 A C 2.511 180.078 177.584 -0.029 0.000 1.195 510 A CA 1.890 53.907 52.037 -0.033 0.000 0.622 510 A CB -1.074 17.915 19.000 -0.018 0.000 0.831 510 A HN 0.386 nan 8.150 nan 0.000 0.444 511 A N -0.609 122.202 122.820 -0.014 0.000 2.117 511 A HA 0.015 4.347 4.320 0.019 0.000 0.224 511 A C 2.034 179.612 177.584 -0.009 0.000 1.167 511 A CA 2.258 54.291 52.037 -0.007 0.000 0.664 511 A CB -0.813 18.187 19.000 0.000 0.000 0.811 511 A HN 1.356 nan 8.150 nan 0.000 0.470 512 A N -1.718 121.091 122.820 -0.018 0.000 2.415 512 A HA 0.410 4.741 4.320 0.019 0.000 0.248 512 A C 0.772 178.322 177.584 -0.055 0.000 1.299 512 A CA 0.557 52.584 52.037 -0.017 0.000 0.899 512 A CB -0.479 18.522 19.000 0.001 0.000 0.997 512 A HN 0.730 nan 8.150 nan 0.000 0.506 513 N N -1.265 117.388 118.700 -0.078 0.000 2.780 513 N HA -0.132 4.620 4.740 0.019 0.000 0.248 513 N C -0.809 174.489 175.510 -0.353 0.000 1.102 513 N CA 0.775 53.745 53.050 -0.132 0.000 0.697 513 N CB -1.948 36.494 38.487 -0.074 0.000 1.028 513 N HN 0.484 nan 8.380 nan 0.000 0.554 514 L N -0.231 120.801 121.223 -0.318 0.000 2.334 514 L HA 0.478 4.829 4.340 0.019 0.000 0.276 514 L C 0.653 177.397 176.870 -0.209 0.000 1.014 514 L CA -0.874 53.683 54.840 -0.472 0.000 0.815 514 L CB 1.803 43.719 42.059 -0.238 0.000 1.268 514 L HN -0.012 nan 8.230 nan 0.000 0.428 515 S N 1.869 117.534 115.700 -0.059 0.000 3.983 515 S HA 0.194 4.676 4.470 0.019 0.000 0.194 515 S C 0.092 174.693 174.600 0.001 0.000 1.464 515 S CA -0.581 57.646 58.200 0.045 0.000 1.021 515 S CB -0.497 62.801 63.200 0.163 0.000 1.424 515 S HN 0.418 nan 8.310 nan 0.000 0.473 516 V N -1.038 118.858 119.914 -0.029 0.000 3.036 516 V HA 0.543 4.674 4.120 0.019 0.000 0.308 516 V C -0.098 175.969 176.094 -0.045 0.000 1.070 516 V CA -0.942 61.332 62.300 -0.044 0.000 1.056 516 V CB 1.286 33.088 31.823 -0.034 0.000 1.084 516 V HN 0.261 nan 8.190 nan 0.000 0.471 517 D N 1.945 122.308 120.400 -0.062 0.000 2.317 517 D HA 0.287 4.939 4.640 0.019 0.000 0.234 517 D C 1.227 177.535 176.300 0.015 0.000 1.112 517 D CA 0.394 54.371 54.000 -0.038 0.000 0.840 517 D CB 1.800 42.554 40.800 -0.076 0.000 1.078 517 D HN 0.942 nan 8.370 nan 0.000 0.486 518 T N 0.015 114.576 114.554 0.012 0.000 3.023 518 T HA -0.089 4.272 4.350 0.019 0.000 0.266 518 T C 1.684 176.400 174.700 0.026 0.000 1.093 518 T CA 0.831 62.943 62.100 0.020 0.000 1.129 518 T CB -0.131 68.742 68.868 0.008 0.000 0.899 518 T HN 0.264 nan 8.240 nan 0.000 0.491 519 T N 0.802 115.372 114.554 0.026 0.000 2.962 519 T HA 0.056 4.417 4.350 0.019 0.000 0.270 519 T C 0.173 174.895 174.700 0.037 0.000 1.088 519 T CA 0.220 62.333 62.100 0.021 0.000 1.127 519 T CB -0.588 68.289 68.868 0.014 0.000 0.883 519 T HN 0.595 nan 8.240 nan 0.000 0.493 520 Y N 3.147 123.405 120.300 -0.071 0.000 2.544 520 Y HA 0.241 4.803 4.550 0.019 0.000 0.330 520 Y C 0.304 176.158 175.900 -0.077 0.000 1.136 520 Y CA -0.755 57.294 58.100 -0.085 0.000 1.417 520 Y CB 0.195 38.593 38.460 -0.104 0.000 1.229 520 Y HN -0.082 nan 8.280 nan 0.000 0.532 521 R N 8.076 128.162 120.500 -0.690 0.000 2.229 521 R HA 0.326 4.678 4.340 0.019 0.000 0.332 521 R C -2.460 173.215 176.300 -1.042 0.000 0.989 521 R CA -1.876 53.847 56.100 -0.627 0.000 0.842 521 R CB 0.704 30.798 30.300 -0.344 0.000 1.119 521 R HN 0.521 nan 8.270 nan 0.000 0.456 522 P HA -0.005 nan 4.420 nan 0.000 0.269 522 P C 0.127 177.208 177.300 -0.366 0.000 1.209 522 P CA -0.141 62.675 63.100 -0.473 0.000 0.776 522 P CB 0.681 32.316 31.700 -0.108 0.000 0.876 523 H N 1.276 120.325 119.070 -0.035 0.000 2.372 523 H HA 0.130 4.698 4.556 0.020 0.000 0.301 523 H C 0.707 176.029 175.328 -0.009 0.000 1.065 523 H CA 1.225 57.260 56.048 -0.021 0.000 1.364 523 H CB 0.179 29.943 29.762 0.003 0.000 1.406 523 H HN 0.295 nan 8.280 nan 0.000 0.521 524 I N 3.849 124.500 120.570 0.134 0.000 2.390 524 I HA 0.192 4.374 4.170 0.019 0.000 0.283 524 I C -2.273 173.886 176.117 0.071 0.000 1.016 524 I CA -1.958 59.395 61.300 0.089 0.000 1.151 524 I CB 2.257 40.317 38.000 0.099 0.000 1.293 524 I HN -0.088 nan 8.210 nan 0.000 0.458 525 P HA 0.130 nan 4.420 nan 0.000 0.275 525 P C 1.144 178.495 177.300 0.085 0.000 1.266 525 P CA -0.314 62.812 63.100 0.044 0.000 0.793 525 P CB 1.399 33.110 31.700 0.017 0.000 1.074 526 V N 0.605 120.584 119.914 0.108 0.000 2.252 526 V HA -0.280 3.851 4.120 0.019 0.000 0.249 526 V C 2.655 178.831 176.094 0.136 0.000 1.056 526 V CA 3.207 65.615 62.300 0.179 0.000 1.022 526 V CB -2.016 29.934 31.823 0.212 0.000 0.641 526 V HN 0.749 nan 8.190 nan 0.000 0.445 527 S N -0.654 115.096 115.700 0.084 0.000 2.465 527 S HA -0.165 4.316 4.470 0.019 0.000 0.241 527 S C 1.562 176.198 174.600 0.060 0.000 1.000 527 S CA 1.011 59.246 58.200 0.058 0.000 0.964 527 S CB -0.351 62.870 63.200 0.035 0.000 0.763 527 S HN 0.524 nan 8.310 nan 0.000 0.512 528 K N 0.767 121.210 120.400 0.072 0.000 2.437 528 K HA 0.369 4.701 4.320 0.019 0.000 0.198 528 K C -0.288 176.368 176.600 0.093 0.000 1.024 528 K CA -0.004 56.324 56.287 0.068 0.000 1.148 528 K CB -0.059 32.476 32.500 0.058 0.000 0.860 528 K HN 0.461 nan 8.250 nan 0.000 0.515 529 L N 1.322 122.617 121.223 0.119 0.000 2.287 529 L HA 0.320 4.672 4.340 0.019 0.000 0.287 529 L C -0.114 176.836 176.870 0.134 0.000 1.022 529 L CA -0.767 54.169 54.840 0.160 0.000 0.814 529 L CB 1.585 43.787 42.059 0.238 0.000 1.217 529 L HN -0.053 nan 8.230 nan 0.000 0.420 530 A N 4.879 127.777 122.820 0.129 0.000 2.409 530 A HA 0.517 4.848 4.320 0.019 0.000 0.267 530 A C -0.180 177.479 177.584 0.124 0.000 1.127 530 A CA -0.466 51.634 52.037 0.105 0.000 0.795 530 A CB -0.085 18.970 19.000 0.092 0.000 1.061 530 A HN 0.543 nan 8.150 nan 0.000 0.502 531 I N 1.776 122.397 120.570 0.085 0.000 2.634 531 I HA 0.208 4.390 4.170 0.019 0.000 0.284 531 I C 1.363 177.522 176.117 0.070 0.000 1.124 531 I CA 0.738 62.082 61.300 0.074 0.000 1.417 531 I CB 0.610 38.627 38.000 0.027 0.000 1.396 531 I HN 0.776 nan 8.210 nan 0.000 0.571 532 S N 2.181 117.916 115.700 0.058 0.000 3.524 532 S HA -0.187 4.295 4.470 0.019 0.000 0.377 532 S C 0.369 175.029 174.600 0.100 0.000 0.949 532 S CA 0.892 59.112 58.200 0.033 0.000 1.264 532 S CB -1.077 62.127 63.200 0.006 0.000 0.918 532 S HN 0.863 nan 8.310 nan 0.000 0.517 533 E N 0.708 121.017 120.200 0.181 0.000 2.322 533 E HA 0.531 4.892 4.350 0.019 0.000 0.257 533 E C 0.320 177.091 176.600 0.284 0.000 1.155 533 E CA -0.365 56.157 56.400 0.204 0.000 0.936 533 E CB 1.054 30.875 29.700 0.202 0.000 1.130 533 E HN 0.362 nan 8.360 nan 0.000 0.465 534 S N 0.029 115.824 115.700 0.157 0.000 2.576 534 S HA -0.043 4.439 4.470 0.019 0.000 0.276 534 S C 0.660 175.236 174.600 -0.041 0.000 1.339 534 S CA -0.422 57.847 58.200 0.114 0.000 1.039 534 S CB 0.244 63.462 63.200 0.029 0.000 0.902 534 S HN 0.609 nan 8.310 nan 0.000 0.516 535 Y N 3.897 124.032 120.300 -0.274 0.000 2.070 535 Y HA -0.206 4.355 4.550 0.019 0.000 0.280 535 Y C 1.912 177.427 175.900 -0.641 0.000 1.148 535 Y CA 2.799 60.352 58.100 -0.912 0.000 1.125 535 Y CB -0.698 37.269 38.460 -0.821 0.000 0.975 535 Y HN 0.863 nan 8.280 nan 0.000 0.492 536 D N -2.036 117.995 120.400 -0.615 0.000 2.348 536 D HA -0.089 4.563 4.640 0.019 0.000 0.216 536 D C 1.754 177.808 176.300 -0.411 0.000 0.970 536 D CA 1.297 54.922 54.000 -0.625 0.000 0.889 536 D CB -1.017 39.561 40.800 -0.370 0.000 0.912 536 D HN 0.362 nan 8.370 nan 0.000 0.524 537 T N -0.197 114.189 114.554 -0.281 0.000 2.652 537 T HA -0.222 4.140 4.350 0.019 0.000 0.267 537 T C 1.460 176.032 174.700 -0.213 0.000 1.039 537 T CA 1.410 63.405 62.100 -0.174 0.000 1.153 537 T CB -0.713 68.117 68.868 -0.064 0.000 0.863 537 T HN 0.271 nan 8.240 nan 0.000 0.428 538 Y N 1.797 121.848 120.300 -0.415 0.000 2.128 538 Y HA -0.156 4.405 4.550 0.019 0.000 0.284 538 Y C 2.082 177.733 175.900 -0.415 0.000 1.154 538 Y CA 0.898 58.750 58.100 -0.414 0.000 1.149 538 Y CB -0.515 37.556 38.460 -0.649 0.000 0.976 538 Y HN 0.077 nan 8.280 nan 0.000 0.505 539 I N 0.726 120.816 120.570 -0.799 0.000 2.226 539 I HA -0.317 3.865 4.170 0.019 0.000 0.245 539 I C 2.126 177.968 176.117 -0.459 0.000 1.100 539 I CA 1.443 62.297 61.300 -0.743 0.000 1.374 539 I CB -1.400 36.130 38.000 -0.785 0.000 1.057 539 I HN 0.359 nan 8.210 nan 0.000 0.413 540 N N 1.386 119.876 118.700 -0.349 0.000 2.084 540 N HA -0.191 4.561 4.740 0.019 0.000 0.190 540 N C 1.943 177.379 175.510 -0.123 0.000 1.030 540 N CA 1.451 54.399 53.050 -0.171 0.000 0.849 540 N CB -0.186 38.218 38.487 -0.140 0.000 1.012 540 N HN 0.483 nan 8.380 nan 0.000 0.423 541 R N -0.038 120.355 120.500 -0.179 0.000 2.081 541 R HA 0.085 4.437 4.340 0.019 0.000 0.235 541 R C 2.083 178.280 176.300 -0.172 0.000 1.131 541 R CA 1.589 57.611 56.100 -0.129 0.000 0.960 541 R CB -0.685 29.576 30.300 -0.065 0.000 0.856 541 R HN -0.053 nan 8.270 nan 0.000 0.436 542 S N 1.114 116.635 115.700 -0.300 0.000 2.368 542 S HA -0.216 4.266 4.470 0.019 0.000 0.226 542 S C 1.552 176.051 174.600 -0.169 0.000 1.044 542 S CA 1.765 59.798 58.200 -0.278 0.000 1.062 542 S CB -0.522 62.416 63.200 -0.436 0.000 0.931 542 S HN 0.424 nan 8.310 nan 0.000 0.440 543 F N 2.179 121.971 119.950 -0.263 0.000 2.146 543 F HA -0.100 4.439 4.527 0.020 0.000 0.298 543 F C 2.500 178.184 175.800 -0.193 0.000 1.096 543 F CA 1.494 59.364 58.000 -0.216 0.000 1.275 543 F CB -0.640 38.243 39.000 -0.196 0.000 1.008 543 F HN 0.052 nan 8.300 nan 0.000 0.480 544 Q N 0.519 120.176 119.800 -0.237 0.000 2.020 544 Q HA -0.132 4.220 4.340 0.019 0.000 0.202 544 Q C 2.302 178.098 176.000 -0.339 0.000 0.982 544 Q CA 2.426 58.051 55.803 -0.297 0.000 0.838 544 Q CB -0.861 27.802 28.738 -0.126 0.000 0.899 544 Q HN 0.362 nan 8.270 nan 0.000 0.423 545 V N -0.163 119.599 119.914 -0.254 0.000 2.261 545 V HA -0.285 3.847 4.120 0.019 0.000 0.246 545 V C 2.142 178.029 176.094 -0.345 0.000 1.047 545 V CA 2.250 64.404 62.300 -0.243 0.000 1.015 545 V CB -1.318 30.438 31.823 -0.111 0.000 0.642 545 V HN 0.400 nan 8.190 nan 0.000 0.446 546 T N -0.586 113.761 114.554 -0.345 0.000 2.737 546 T HA -0.267 4.095 4.350 0.019 0.000 0.269 546 T C 1.935 176.358 174.700 -0.463 0.000 1.040 546 T CA 1.743 63.606 62.100 -0.396 0.000 1.142 546 T CB -0.231 68.416 68.868 -0.368 0.000 0.861 546 T HN 0.415 nan 8.240 nan 0.000 0.456 547 K N 0.634 120.713 120.400 -0.535 0.000 2.025 547 K HA -0.095 4.237 4.320 0.019 0.000 0.207 547 K C 2.398 178.773 176.600 -0.374 0.000 1.049 547 K CA 1.132 57.111 56.287 -0.512 0.000 0.933 547 K CB 0.022 32.114 32.500 -0.680 0.000 0.714 547 K HN 0.401 nan 8.250 nan 0.000 0.438 548 E N 0.425 120.365 120.200 -0.433 0.000 2.204 548 E HA -0.153 4.209 4.350 0.019 0.000 0.194 548 E C 2.084 178.435 176.600 -0.415 0.000 0.989 548 E CA 0.786 56.897 56.400 -0.482 0.000 0.824 548 E CB -0.041 29.135 29.700 -0.873 0.000 0.756 548 E HN 0.393 nan 8.360 nan 0.000 0.477 549 I N 0.948 121.265 120.570 -0.423 0.000 2.233 549 I HA -0.219 3.963 4.170 0.019 0.000 0.243 549 I C 2.439 178.447 176.117 -0.182 0.000 1.093 549 I CA 0.833 61.919 61.300 -0.355 0.000 1.380 549 I CB -0.128 37.483 38.000 -0.648 0.000 1.067 549 I HN 0.008 nan 8.210 nan 0.000 0.413 550 I N 0.425 120.873 120.570 -0.204 0.000 2.361 550 I HA -0.298 3.884 4.170 0.019 0.000 0.251 550 I C 2.656 178.786 176.117 0.023 0.000 1.133 550 I CA 1.760 63.014 61.300 -0.076 0.000 1.413 550 I CB -0.173 37.772 38.000 -0.091 0.000 1.073 550 I HN 0.312 nan 8.210 nan 0.000 0.424 551 S N 0.308 115.999 115.700 -0.016 0.000 2.456 551 S HA -0.126 4.356 4.470 0.019 0.000 0.224 551 S C 1.770 176.406 174.600 0.061 0.000 1.035 551 S CA 0.536 58.748 58.200 0.020 0.000 0.940 551 S CB -0.363 62.828 63.200 -0.015 0.000 0.799 551 S HN 0.636 nan 8.310 nan 0.000 0.508 552 E N -0.045 120.209 120.200 0.089 0.000 2.478 552 E HA 0.024 4.385 4.350 0.019 0.000 0.198 552 E C 0.919 177.665 176.600 0.244 0.000 1.046 552 E CA 0.849 57.354 56.400 0.175 0.000 0.870 552 E CB -0.470 29.389 29.700 0.265 0.000 0.818 552 E HN 0.593 nan 8.360 nan 0.000 0.527 553 C N 0.311 119.746 119.300 0.225 0.000 3.183 553 C HA 0.312 4.783 4.460 0.019 0.000 0.285 553 C C 1.915 176.957 174.990 0.087 0.000 1.313 553 C CA -0.646 58.519 59.018 0.244 0.000 1.711 553 C CB -0.410 27.447 27.740 0.195 0.000 2.135 553 C HN 0.376 nan 8.230 nan 0.000 0.651 554 K N 1.267 121.718 120.400 0.086 0.000 1.967 554 K HA -0.129 4.203 4.320 0.019 0.000 0.212 554 K C 2.170 178.795 176.600 0.042 0.000 1.044 554 K CA 1.347 57.664 56.287 0.050 0.000 0.942 554 K CB -0.355 32.173 32.500 0.047 0.000 0.726 554 K HN 0.258 nan 8.250 nan 0.000 0.440 555 S N 0.530 116.264 115.700 0.057 0.000 2.537 555 S HA -0.074 4.407 4.470 0.019 0.000 0.240 555 S C 0.446 175.084 174.600 0.064 0.000 0.981 555 S CA 1.263 59.494 58.200 0.052 0.000 0.948 555 S CB 0.012 63.245 63.200 0.054 0.000 0.759 555 S HN 0.154 nan 8.310 nan 0.000 0.531 556 K N 0.905 121.357 120.400 0.086 0.000 2.726 556 K HA 0.489 4.821 4.320 0.019 0.000 0.209 556 K C 0.290 176.933 176.600 0.071 0.000 1.082 556 K CA 0.275 56.640 56.287 0.131 0.000 1.081 556 K CB 0.916 33.577 32.500 0.268 0.000 0.830 556 K HN 0.232 nan 8.250 nan 0.000 0.470 557 G N 0.481 109.285 108.800 0.008 0.000 2.612 557 G HA2 -0.241 3.731 3.960 0.019 0.000 0.686 557 G HA3 -0.241 3.731 3.960 0.019 0.000 0.686 557 G C -0.380 174.467 174.900 -0.089 0.000 1.274 557 G CA -0.743 44.340 45.100 -0.029 0.000 0.849 557 G HN 0.153 nan 8.290 nan 0.000 0.595 558 N N 0.617 119.287 118.700 -0.049 0.000 2.191 558 N HA 0.044 4.796 4.740 0.019 0.000 0.193 558 N C 0.911 176.393 175.510 -0.047 0.000 1.053 558 N CA 0.879 53.909 53.050 -0.034 0.000 0.943 558 N CB -0.384 38.105 38.487 0.003 0.000 1.119 558 N HN 0.660 nan 8.380 nan 0.000 0.487 559 N N 0.970 119.671 118.700 0.002 0.000 2.447 559 N HA 0.124 4.875 4.740 0.019 0.000 0.263 559 N C -0.586 174.940 175.510 0.026 0.000 1.226 559 N CA 0.307 53.367 53.050 0.018 0.000 0.906 559 N CB 0.264 38.871 38.487 0.200 0.000 1.060 559 N HN 0.277 nan 8.380 nan 0.000 0.468 560 I N 1.899 122.456 120.570 -0.022 0.000 2.377 560 I HA 0.269 4.451 4.170 0.019 0.000 0.293 560 I C -0.350 175.837 176.117 0.116 0.000 0.987 560 I CA -0.981 60.355 61.300 0.060 0.000 1.185 560 I CB 1.451 39.462 38.000 0.018 0.000 1.341 560 I HN 0.200 nan 8.210 nan 0.000 0.455 561 L N 8.122 129.476 121.223 0.218 0.000 2.313 561 L HA 0.614 4.966 4.340 0.019 0.000 0.283 561 L C -0.962 176.015 176.870 0.178 0.000 1.013 561 L CA -0.047 54.931 54.840 0.230 0.000 0.816 561 L CB 1.169 43.386 42.059 0.263 0.000 1.236 561 L HN 0.441 nan 8.230 nan 0.000 0.419 562 I N 5.544 126.174 120.570 0.101 0.000 2.378 562 I HA 0.401 4.583 4.170 0.019 0.000 0.291 562 I C -0.818 175.332 176.117 0.056 0.000 0.992 562 I CA -0.743 60.607 61.300 0.082 0.000 1.154 562 I CB 1.905 39.910 38.000 0.008 0.000 1.315 562 I HN 0.280 nan 8.210 nan 0.000 0.448 563 V N 6.918 126.875 119.914 0.071 0.000 2.334 563 V HA 0.745 4.877 4.120 0.019 0.000 0.281 563 V C 0.306 176.419 176.094 0.031 0.000 1.016 563 V CA 0.049 62.384 62.300 0.058 0.000 0.832 563 V CB 0.635 32.500 31.823 0.069 0.000 0.999 563 V HN 0.969 nan 8.190 nan 0.000 0.439 564 A N 4.238 127.066 122.820 0.014 0.000 3.069 564 A HA 0.690 5.022 4.320 0.019 0.000 0.173 564 A C -0.262 177.232 177.584 -0.150 0.000 0.939 564 A CA -0.301 51.695 52.037 -0.069 0.000 1.472 564 A CB 0.935 19.994 19.000 0.100 0.000 2.157 564 A HN 0.668 nan 8.150 nan 0.000 0.821 565 H N -1.704 117.494 119.070 0.214 0.000 2.797 565 H HA 0.602 5.171 4.556 0.020 0.000 0.362 565 H C 1.264 176.680 175.328 0.146 0.000 1.183 565 H CA -0.153 56.037 56.048 0.236 0.000 1.197 565 H CB 1.841 31.739 29.762 0.227 0.000 1.835 565 H HN 0.676 nan 8.280 nan 0.000 0.567 566 A N 0.919 123.873 122.820 0.223 0.000 1.873 566 A HA -0.263 4.069 4.320 0.019 0.000 0.218 566 A C 2.362 180.022 177.584 0.127 0.000 1.193 566 A CA 2.891 54.975 52.037 0.079 0.000 0.629 566 A CB -1.122 17.854 19.000 -0.039 0.000 0.826 566 A HN 0.751 nan 8.150 nan 0.000 0.447 567 S N -0.476 115.374 115.700 0.251 0.000 2.419 567 S HA -0.137 4.345 4.470 0.019 0.000 0.235 567 S C 1.875 176.759 174.600 0.474 0.000 1.019 567 S CA 1.683 60.130 58.200 0.412 0.000 0.982 567 S CB -0.693 62.974 63.200 0.778 0.000 0.789 567 S HN 0.464 nan 8.310 nan 0.000 0.490 568 S N 1.605 117.540 115.700 0.392 0.000 2.428 568 S HA 0.146 4.628 4.470 0.019 0.000 0.230 568 S C 1.598 176.294 174.600 0.160 0.000 1.014 568 S CA 0.739 59.118 58.200 0.299 0.000 0.957 568 S CB -0.450 62.910 63.200 0.267 0.000 0.784 568 S HN 0.311 nan 8.310 nan 0.000 0.499 569 L N 1.817 123.116 121.223 0.126 0.000 1.994 569 L HA -0.063 4.289 4.340 0.019 0.000 0.208 569 L C 2.584 179.495 176.870 0.069 0.000 1.071 569 L CA 1.674 56.548 54.840 0.056 0.000 0.745 569 L CB -0.630 41.446 42.059 0.028 0.000 0.892 569 L HN 0.190 nan 8.230 nan 0.000 0.431 570 E N -0.588 119.685 120.200 0.121 0.000 2.015 570 E HA -0.172 4.190 4.350 0.019 0.000 0.191 570 E C 2.253 178.955 176.600 0.171 0.000 0.991 570 E CA 1.308 57.804 56.400 0.160 0.000 0.802 570 E CB -0.397 29.447 29.700 0.240 0.000 0.759 570 E HN 0.427 nan 8.360 nan 0.000 0.447 571 A N 1.069 124.041 122.820 0.254 0.000 1.892 571 A HA -0.238 4.094 4.320 0.019 0.000 0.218 571 A C 2.634 180.201 177.584 -0.028 0.000 1.188 571 A CA 1.817 53.908 52.037 0.090 0.000 0.631 571 A CB -1.058 17.959 19.000 0.030 0.000 0.822 571 A HN 0.368 nan 8.150 nan 0.000 0.447 572 C N -0.950 118.341 119.300 -0.015 0.000 2.440 572 C HA -0.037 4.435 4.460 0.019 0.000 0.278 572 C C 3.214 178.155 174.990 -0.082 0.000 1.295 572 C CA 1.643 60.617 59.018 -0.074 0.000 1.738 572 C CB -1.229 26.461 27.740 -0.082 0.000 1.987 572 C HN 0.826 nan 8.230 nan 0.000 0.492 573 T N -3.058 111.466 114.554 -0.051 0.000 3.010 573 T HA -0.094 4.267 4.350 0.019 0.000 0.252 573 T C 1.866 176.563 174.700 -0.006 0.000 1.047 573 T CA 1.126 63.187 62.100 -0.064 0.000 1.140 573 T CB -0.960 67.876 68.868 -0.054 0.000 0.885 573 T HN 0.505 nan 8.240 nan 0.000 0.464 574 C N 2.100 121.411 119.300 0.017 0.000 2.318 574 C HA -0.225 4.247 4.460 0.019 0.000 0.272 574 C C 2.854 177.841 174.990 -0.005 0.000 1.156 574 C CA 1.987 61.016 59.018 0.018 0.000 1.783 574 C CB -1.282 26.472 27.740 0.025 0.000 2.023 574 C HN 0.688 nan 8.230 nan 0.000 0.437 575 Q N -0.717 119.060 119.800 -0.039 0.000 2.378 575 Q HA -0.048 4.304 4.340 0.019 0.000 0.205 575 Q C 1.936 177.952 176.000 0.027 0.000 0.954 575 Q CA 0.643 56.351 55.803 -0.157 0.000 0.901 575 Q CB -0.185 28.213 28.738 -0.567 0.000 0.981 575 Q HN 0.661 nan 8.270 nan 0.000 0.483 576 L N 0.675 122.003 121.223 0.176 0.000 2.131 576 L HA -0.211 4.141 4.340 0.019 0.000 0.210 576 L C 1.424 178.404 176.870 0.183 0.000 1.092 576 L CA 1.832 56.784 54.840 0.187 0.000 0.759 576 L CB 0.060 42.076 42.059 -0.072 0.000 0.903 576 L HN 0.157 nan 8.230 nan 0.000 0.435 577 Q N -1.155 118.715 119.800 0.116 0.000 2.320 577 Q HA 0.276 4.628 4.340 0.019 0.000 0.201 577 Q C 1.308 177.347 176.000 0.065 0.000 0.910 577 Q CA 0.538 56.409 55.803 0.112 0.000 0.946 577 Q CB 0.353 29.143 28.738 0.088 0.000 1.062 577 Q HN 0.512 nan 8.270 nan 0.000 0.503 578 G N 0.638 109.460 108.800 0.036 0.000 2.184 578 G HA2 -0.285 3.687 3.960 0.019 0.000 0.264 578 G HA3 -0.285 3.687 3.960 0.019 0.000 0.264 578 G C -0.031 174.849 174.900 -0.034 0.000 0.975 578 G CA -0.082 45.011 45.100 -0.011 0.000 0.642 578 G HN 0.278 nan 8.290 nan 0.000 0.536 579 L N 1.359 122.567 121.223 -0.024 0.000 2.371 579 L HA 0.564 4.915 4.340 0.019 0.000 0.272 579 L C 0.880 177.718 176.870 -0.053 0.000 1.124 579 L CA -0.576 54.250 54.840 -0.023 0.000 0.816 579 L CB 1.419 43.480 42.059 0.004 0.000 1.129 579 L HN 0.087 nan 8.230 nan 0.000 0.448 580 S N 2.082 117.754 115.700 -0.047 0.000 2.584 580 S HA 0.374 4.856 4.470 0.019 0.000 0.273 580 S C -2.069 172.515 174.600 -0.026 0.000 1.311 580 S CA -0.901 57.262 58.200 -0.062 0.000 1.034 580 S CB 0.790 63.958 63.200 -0.054 0.000 0.939 580 S HN 0.421 nan 8.310 nan 0.000 0.513 581 P HA 0.159 nan 4.420 nan 0.000 0.272 581 P C -0.725 176.626 177.300 0.086 0.000 1.223 581 P CA -0.417 62.700 63.100 0.027 0.000 0.784 581 P CB 0.294 31.967 31.700 -0.044 0.000 0.923 582 Q N 1.502 121.399 119.800 0.162 0.000 2.364 582 Q HA 0.096 4.447 4.340 0.019 0.000 0.267 582 Q C 0.666 176.760 176.000 0.157 0.000 0.999 582 Q CA -0.433 55.466 55.803 0.160 0.000 0.886 582 Q CB 0.062 28.926 28.738 0.210 0.000 1.243 582 Q HN 0.462 nan 8.270 nan 0.000 0.415 583 N N 0.357 119.105 118.700 0.080 0.000 2.340 583 N HA -0.115 4.636 4.740 0.019 0.000 0.236 583 N C 0.463 175.871 175.510 -0.170 0.000 1.296 583 N CA 0.486 53.541 53.050 0.007 0.000 0.896 583 N CB 0.469 38.956 38.487 0.001 0.000 1.127 583 N HN 0.619 nan 8.380 nan 0.000 0.442 584 S N -1.280 114.115 115.700 -0.509 0.000 2.571 584 S HA -0.143 4.339 4.470 0.019 0.000 0.245 584 S C 1.263 175.773 174.600 -0.150 0.000 0.976 584 S CA 0.780 58.488 58.200 -0.820 0.000 0.954 584 S CB -0.357 62.327 63.200 -0.859 0.000 0.756 584 S HN 0.723 nan 8.310 nan 0.000 0.535 585 K N 1.069 121.449 120.400 -0.033 0.000 2.190 585 K HA 0.022 4.354 4.320 0.019 0.000 0.202 585 K C 0.898 177.556 176.600 0.097 0.000 1.045 585 K CA 0.935 57.255 56.287 0.055 0.000 0.976 585 K CB -0.017 32.503 32.500 0.032 0.000 0.849 585 K HN 0.291 nan 8.250 nan 0.000 0.468 586 D N 0.552 121.007 120.400 0.091 0.000 2.310 586 D HA -0.153 4.499 4.640 0.019 0.000 0.212 586 D C 1.550 177.944 176.300 0.157 0.000 0.965 586 D CA 0.574 54.635 54.000 0.101 0.000 0.879 586 D CB -0.093 40.758 40.800 0.086 0.000 0.921 586 D HN 0.145 nan 8.370 nan 0.000 0.510 587 F N 1.970 121.949 119.950 0.049 0.000 2.039 587 F HA -0.193 4.346 4.527 0.019 0.000 0.294 587 F C 2.305 178.208 175.800 0.172 0.000 1.130 587 F CA 0.985 59.059 58.000 0.123 0.000 1.189 587 F CB -0.506 38.561 39.000 0.113 0.000 0.983 587 F HN -0.248 nan 8.300 nan 0.000 0.471 588 V N 0.782 120.868 119.914 0.286 0.000 2.370 588 V HA -0.397 3.735 4.120 0.019 0.000 0.252 588 V C 2.393 178.485 176.094 -0.003 0.000 1.068 588 V CA 2.311 64.714 62.300 0.171 0.000 1.061 588 V CB -0.947 31.055 31.823 0.297 0.000 0.656 588 V HN 0.468 nan 8.190 nan 0.000 0.455 589 Q N -1.189 118.622 119.800 0.017 0.000 2.014 589 Q HA -0.291 4.061 4.340 0.019 0.000 0.207 589 Q C 2.273 178.232 176.000 -0.067 0.000 0.993 589 Q CA 2.423 58.214 55.803 -0.020 0.000 0.850 589 Q CB -0.236 28.506 28.738 0.007 0.000 0.916 589 Q HN 0.592 nan 8.270 nan 0.000 0.417 590 M N -0.318 119.233 119.600 -0.081 0.000 2.374 590 M HA -0.120 4.371 4.480 0.019 0.000 0.264 590 M C 1.651 177.843 176.300 -0.181 0.000 1.067 590 M CA 0.741 55.974 55.300 -0.110 0.000 1.103 590 M CB 0.347 32.900 32.600 -0.078 0.000 1.402 590 M HN 0.022 nan 8.290 nan 0.000 0.444 591 V N 0.718 120.474 119.914 -0.263 0.000 2.407 591 V HA -0.185 3.947 4.120 0.019 0.000 0.245 591 V C 2.147 178.108 176.094 -0.223 0.000 1.041 591 V CA 1.870 64.001 62.300 -0.281 0.000 1.040 591 V CB -0.725 30.884 31.823 -0.356 0.000 0.671 591 V HN 0.573 nan 8.190 nan 0.000 0.455 592 R N 0.439 120.817 120.500 -0.203 0.000 2.323 592 R HA -0.019 4.332 4.340 0.019 0.000 0.198 592 R C 1.850 178.054 176.300 -0.161 0.000 0.988 592 R CA 0.865 56.850 56.100 -0.191 0.000 1.041 592 R CB -0.317 29.881 30.300 -0.169 0.000 0.926 592 R HN 0.352 nan 8.270 nan 0.000 0.476 593 K N 0.865 121.181 120.400 -0.141 0.000 2.167 593 K HA 0.122 4.453 4.320 0.019 0.000 0.203 593 K C 0.384 176.909 176.600 -0.125 0.000 1.052 593 K CA 0.518 56.736 56.287 -0.114 0.000 0.956 593 K CB 0.142 32.589 32.500 -0.090 0.000 0.735 593 K HN 0.166 nan 8.250 nan 0.000 0.451 594 I N 3.062 123.549 120.570 -0.139 0.000 2.371 594 I HA 0.108 4.290 4.170 0.019 0.000 0.290 594 I C -2.101 173.905 176.117 -0.185 0.000 1.028 594 I CA -2.274 58.951 61.300 -0.124 0.000 1.345 594 I CB 1.017 38.960 38.000 -0.094 0.000 1.407 594 I HN 0.012 nan 8.210 nan 0.000 0.501 595 P HA 0.185 nan 4.420 nan 0.000 0.277 595 P C -1.088 176.097 177.300 -0.191 0.000 1.271 595 P CA -0.438 62.526 63.100 -0.227 0.000 0.795 595 P CB 0.349 31.974 31.700 -0.125 0.000 1.101 596 Y N 0.126 120.360 120.300 -0.110 0.000 2.497 596 Y HA 0.051 4.616 4.550 0.025 0.000 0.334 596 Y C 1.524 177.395 175.900 -0.049 0.000 1.199 596 Y CA -0.085 57.944 58.100 -0.120 0.000 1.425 596 Y CB -0.269 38.147 38.460 -0.072 0.000 1.291 596 Y HN 0.164 nan 8.280 nan 0.000 0.562 597 L N 0.862 122.171 121.223 0.143 0.000 4.312 597 L HA -0.221 4.130 4.340 0.019 0.000 0.427 597 L C 0.982 177.950 176.870 0.163 0.000 1.149 597 L CA 1.227 56.154 54.840 0.144 0.000 0.978 597 L CB -2.265 39.875 42.059 0.134 0.000 1.963 597 L HN 0.945 nan 8.230 nan 0.000 0.970 598 G N -0.387 108.474 108.800 0.101 0.000 2.287 598 G HA2 0.146 4.117 3.960 0.019 0.000 0.235 598 G HA3 0.146 4.117 3.960 0.019 0.000 0.235 598 G C -0.695 174.311 174.900 0.176 0.000 1.258 598 G CA 0.015 45.173 45.100 0.097 0.000 0.884 598 G HN 0.235 nan 8.290 nan 0.000 0.518 599 F N 2.954 122.915 119.950 0.017 0.000 2.573 599 F HA 0.488 5.026 4.527 0.017 0.000 0.316 599 F C 0.165 175.998 175.800 0.055 0.000 1.148 599 F CA -0.965 57.057 58.000 0.036 0.000 0.940 599 F CB 1.339 40.348 39.000 0.015 0.000 1.214 599 F HN 0.830 nan 8.300 nan 0.000 0.448 600 C N 2.529 121.748 119.300 -0.134 0.000 3.080 600 C HA 0.986 5.458 4.460 0.019 0.000 0.307 600 C C -0.768 174.212 174.990 -0.017 0.000 1.311 600 C CA -0.381 58.654 59.018 0.027 0.000 1.533 600 C CB 1.216 28.975 27.740 0.031 0.000 1.970 600 C HN 1.024 nan 8.230 nan 0.000 0.467 601 S N -0.092 115.698 115.700 0.149 0.000 2.569 601 S HA 0.844 5.326 4.470 0.019 0.000 0.280 601 S C -0.982 173.682 174.600 0.107 0.000 1.111 601 S CA -0.501 57.820 58.200 0.201 0.000 0.887 601 S CB 1.014 64.543 63.200 0.547 0.000 1.095 601 S HN 1.142 nan 8.310 nan 0.000 0.476 602 C N 1.189 120.511 119.300 0.038 0.000 2.563 602 C HA 0.769 5.241 4.460 0.019 0.000 0.314 602 C C -0.243 174.904 174.990 0.261 0.000 1.199 602 C CA -0.472 58.633 59.018 0.145 0.000 1.564 602 C CB 1.243 29.043 27.740 0.101 0.000 2.173 602 C HN 1.037 nan 8.230 nan 0.000 0.485 603 E N 1.555 121.918 120.200 0.272 0.000 2.187 603 E HA 0.363 4.725 4.350 0.019 0.000 0.268 603 E C -0.962 175.571 176.600 -0.113 0.000 0.896 603 E CA -0.199 56.265 56.400 0.107 0.000 0.766 603 E CB 1.272 30.995 29.700 0.038 0.000 1.142 603 E HN 0.789 nan 8.360 nan 0.000 0.408 604 E N 5.351 125.189 120.200 -0.604 0.000 2.167 604 E HA 0.228 4.590 4.350 0.019 0.000 0.284 604 E C -0.783 175.527 176.600 -0.483 0.000 1.016 604 E CA -0.699 55.098 56.400 -1.005 0.000 0.817 604 E CB 0.549 29.180 29.700 -1.782 0.000 1.080 604 E HN 0.425 nan 8.360 nan 0.000 0.397 605 L N 3.637 124.651 121.223 -0.349 0.000 2.319 605 L HA 0.628 4.980 4.340 0.019 0.000 0.280 605 L C 0.994 177.743 176.870 -0.201 0.000 1.099 605 L CA -0.166 54.549 54.840 -0.209 0.000 0.828 605 L CB 0.487 42.467 42.059 -0.132 0.000 1.150 605 L HN 0.865 nan 8.230 nan 0.000 0.442 606 G N 3.663 112.371 108.800 -0.153 0.000 2.574 606 G HA2 -0.308 3.664 3.960 0.019 0.000 0.282 606 G HA3 -0.308 3.664 3.960 0.019 0.000 0.282 606 G C 0.066 174.869 174.900 -0.162 0.000 1.257 606 G CA 0.589 45.613 45.100 -0.128 0.000 0.956 606 G HN 0.924 nan 8.290 nan 0.000 0.560 607 E N 0.051 120.174 120.200 -0.128 0.000 3.582 607 E HA 0.424 4.786 4.350 0.019 0.000 0.217 607 E C 1.151 177.686 176.600 -0.109 0.000 1.092 607 E CA 0.545 56.864 56.400 -0.135 0.000 1.365 607 E CB 0.353 30.000 29.700 -0.088 0.000 1.278 607 E HN 0.762 nan 8.360 nan 0.000 0.439 608 T N -2.914 111.563 114.554 -0.129 0.000 3.088 608 T HA 0.223 4.585 4.350 0.019 0.000 0.259 608 T C 1.715 176.366 174.700 -0.082 0.000 1.122 608 T CA 0.376 62.422 62.100 -0.090 0.000 1.095 608 T CB 0.020 68.837 68.868 -0.085 0.000 0.930 608 T HN 0.477 nan 8.240 nan 0.000 0.508 609 G N 1.656 110.374 108.800 -0.137 0.000 2.175 609 G HA2 -0.190 3.782 3.960 0.019 0.000 0.244 609 G HA3 -0.190 3.782 3.960 0.019 0.000 0.244 609 G C -0.014 174.861 174.900 -0.043 0.000 0.982 609 G CA -0.017 45.044 45.100 -0.066 0.000 0.641 609 G HN 0.730 nan 8.290 nan 0.000 0.527 610 I N -0.099 120.386 120.570 -0.141 0.000 2.315 610 I HA 0.559 4.741 4.170 0.019 0.000 0.291 610 I C 0.305 176.332 176.117 -0.150 0.000 1.006 610 I CA -0.999 60.273 61.300 -0.046 0.000 1.265 610 I CB 0.429 38.412 38.000 -0.029 0.000 1.387 610 I HN 0.038 nan 8.210 nan 0.000 0.475 611 W N 4.860 126.156 121.300 -0.006 0.000 2.516 611 W HA 0.592 5.264 4.660 0.020 0.000 0.343 611 W C -0.162 176.354 176.519 -0.006 0.000 1.094 611 W CA -0.369 56.967 57.345 -0.015 0.000 1.250 611 W CB 1.074 30.521 29.460 -0.023 0.000 1.308 611 W HN 0.466 nan 8.180 nan 0.000 0.588 612 Q N 1.496 121.435 119.800 0.232 0.000 2.379 612 Q HA 0.519 4.870 4.340 0.019 0.000 0.278 612 Q C -1.173 174.908 176.000 0.136 0.000 1.068 612 Q CA -1.113 54.773 55.803 0.139 0.000 0.816 612 Q CB 1.992 30.773 28.738 0.072 0.000 1.387 612 Q HN 0.446 nan 8.270 nan 0.000 0.413 613 L N 1.417 122.701 121.223 0.102 0.000 2.499 613 L HA 0.356 4.707 4.340 0.019 0.000 0.281 613 L C -0.506 176.419 176.870 0.092 0.000 1.234 613 L CA 1.356 56.250 54.840 0.091 0.000 0.839 613 L CB 1.254 43.356 42.059 0.072 0.000 1.104 613 L HN 1.047 nan 8.230 nan 0.000 0.500 614 T N 2.209 116.826 114.554 0.105 0.000 2.942 614 T HA 0.206 4.568 4.350 0.019 0.000 0.327 614 T C -1.134 173.644 174.700 0.130 0.000 1.360 614 T CA -0.772 61.396 62.100 0.114 0.000 1.055 614 T CB 1.005 69.952 68.868 0.131 0.000 1.261 614 T HN 0.555 nan 8.240 nan 0.000 0.485 615 D N 4.234 124.702 120.400 0.114 0.000 2.425 615 D HA 0.265 4.916 4.640 0.019 0.000 0.247 615 D C -2.024 174.369 176.300 0.155 0.000 1.147 615 D CA -0.693 53.374 54.000 0.113 0.000 0.879 615 D CB 1.080 41.928 40.800 0.079 0.000 1.179 615 D HN 0.303 nan 8.370 nan 0.000 0.456 616 P HA 0.102 nan 4.420 nan 0.000 0.272 616 P C -1.844 175.522 177.300 0.110 0.000 1.230 616 P CA -0.947 62.290 63.100 0.228 0.000 0.788 616 P CB 0.109 31.956 31.700 0.244 0.000 0.949 617 P HA 0.121 nan 4.420 nan 0.000 0.249 617 P C -0.115 177.111 177.300 -0.124 0.000 1.229 617 P CA 0.540 63.626 63.100 -0.024 0.000 0.788 617 P CB -0.026 31.641 31.700 -0.055 0.000 1.072 618 I N -4.412 116.043 120.570 -0.191 0.000 2.865 618 I HA 0.381 4.562 4.170 0.019 0.000 0.302 618 I C -0.328 175.688 176.117 -0.169 0.000 1.140 618 I CA -1.825 59.337 61.300 -0.230 0.000 1.021 618 I CB 1.728 39.491 38.000 -0.396 0.000 1.233 618 I HN -0.387 nan 8.210 nan 0.000 0.427 619 L N 4.192 125.341 121.223 -0.123 0.000 2.506 619 L HA 0.234 4.585 4.340 0.019 0.000 0.281 619 L C -1.666 175.155 176.870 -0.081 0.000 1.228 619 L CA -1.176 53.618 54.840 -0.078 0.000 0.850 619 L CB -0.260 41.764 42.059 -0.058 0.000 1.110 619 L HN 0.543 nan 8.230 nan 0.000 0.496 620 P HA 0.143 nan 4.420 nan 0.000 0.272 620 P C -1.056 176.235 177.300 -0.014 0.000 1.240 620 P CA -0.537 62.552 63.100 -0.019 0.000 0.791 620 P CB 1.160 32.862 31.700 0.003 0.000 0.978 621 L N 1.281 122.507 121.223 0.005 0.000 2.316 621 L HA 0.452 4.804 4.340 0.019 0.000 0.280 621 L C -0.771 176.122 176.870 0.039 0.000 1.006 621 L CA 0.142 55.001 54.840 0.032 0.000 0.836 621 L CB 1.002 43.091 42.059 0.049 0.000 1.221 621 L HN 0.308 nan 8.230 nan 0.000 0.418 622 T N 4.087 118.668 114.554 0.045 0.000 2.841 622 T HA 0.756 5.118 4.350 0.019 0.000 0.283 622 T C -1.218 173.540 174.700 0.095 0.000 1.000 622 T CA -0.392 61.717 62.100 0.016 0.000 0.977 622 T CB 1.162 70.031 68.868 0.003 0.000 0.979 622 T HN 0.824 nan 8.240 nan 0.000 0.446 623 H N -0.425 118.667 119.070 0.037 0.000 3.014 623 H HA 0.749 5.317 4.556 0.019 0.000 0.337 623 H C -0.049 175.301 175.328 0.036 0.000 1.320 623 H CA -1.040 55.035 56.048 0.045 0.000 1.128 623 H CB 0.658 30.466 29.762 0.076 0.000 1.862 623 H HN 0.781 nan 8.280 nan 0.000 0.536 624 G N -0.176 108.753 108.800 0.215 0.000 2.606 624 G HA2 0.590 4.562 3.960 0.019 0.000 0.262 624 G HA3 0.590 4.562 3.960 0.019 0.000 0.262 624 G C -2.358 172.657 174.900 0.191 0.000 1.394 624 G CA -1.598 43.571 45.100 0.114 0.000 1.044 624 G HN 0.713 nan 8.290 nan 0.000 0.553 625 P HA 0.246 nan 4.420 nan 0.000 0.285 625 P C 0.952 178.255 177.300 0.003 0.000 1.285 625 P CA -0.152 62.968 63.100 0.035 0.000 0.854 625 P CB 1.461 33.159 31.700 -0.003 0.000 1.180 626 T N -2.428 112.091 114.554 -0.058 0.000 2.759 626 T HA 0.072 4.434 4.350 0.019 0.000 0.269 626 T C 1.127 175.821 174.700 -0.009 0.000 1.042 626 T CA 1.333 63.401 62.100 -0.054 0.000 1.140 626 T CB -1.416 67.398 68.868 -0.089 0.000 0.864 626 T HN 0.913 nan 8.240 nan 0.000 0.455 627 G N 0.359 109.159 108.800 -0.000 0.000 2.593 627 G HA2 0.270 4.242 3.960 0.019 0.000 0.237 627 G HA3 0.270 4.242 3.960 0.019 0.000 0.237 627 G C 0.871 175.815 174.900 0.074 0.000 1.312 627 G CA 0.224 45.343 45.100 0.031 0.000 0.896 627 G HN 1.836 nan 8.290 nan 0.000 0.574 628 G N -1.433 107.433 108.800 0.110 0.000 2.720 628 G HA2 0.092 4.064 3.960 0.019 0.000 0.293 628 G HA3 0.092 4.064 3.960 0.019 0.000 0.293 628 G C 0.163 175.322 174.900 0.432 0.000 1.256 628 G CA 1.234 46.451 45.100 0.195 0.000 0.974 628 G HN 1.879 nan 8.290 nan 0.000 0.551 629 F N 2.233 122.193 119.950 0.017 0.000 2.518 629 F HA 0.482 5.020 4.527 0.019 0.000 0.323 629 F C 1.235 177.070 175.800 0.059 0.000 1.129 629 F CA -0.921 57.106 58.000 0.046 0.000 0.920 629 F CB 1.539 40.566 39.000 0.045 0.000 1.160 629 F HN 0.575 nan 8.300 nan 0.000 0.440 630 N N 2.106 120.926 118.700 0.201 0.000 2.348 630 N HA -0.173 4.579 4.740 0.019 0.000 0.185 630 N C -0.175 175.529 175.510 0.324 0.000 1.019 630 N CA 0.874 54.037 53.050 0.188 0.000 0.880 630 N CB 0.347 38.898 38.487 0.107 0.000 0.965 630 N HN 0.568 nan 8.380 nan 0.000 0.437 631 W N 0.170 121.559 121.300 0.148 0.000 3.479 631 W HA 0.484 5.154 4.660 0.018 0.000 0.304 631 W C -1.195 175.469 176.519 0.241 0.000 1.243 631 W CA -0.795 56.637 57.345 0.145 0.000 1.202 631 W CB 1.202 30.711 29.460 0.082 0.000 1.346 631 W HN -0.263 nan 8.180 nan 0.000 0.539 632 R N 2.657 122.689 120.500 -0.780 0.000 2.922 632 R HA 0.702 5.054 4.340 0.019 0.000 0.256 632 R C 0.351 175.939 176.300 -1.187 0.000 1.138 632 R CA 0.064 55.747 56.100 -0.695 0.000 0.995 632 R CB 1.535 31.643 30.300 -0.320 0.000 1.226 632 R HN 0.822 nan 8.270 nan 0.000 0.481 633 E N 0.000 119.848 120.200 -0.586 0.000 2.725 633 E HA 0.000 4.362 4.350 0.019 0.000 0.291 633 E CA 0.000 56.176 56.400 -0.373 0.000 0.976 633 E CB 0.000 29.526 29.700 -0.290 0.000 0.812 633 E HN 0.000 nan 8.360 nan 0.000 0.440