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_B 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 THGPTG 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 0.000 176.559 176.600 -0.068 0.000 0.988 372 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 372 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 373 R N 0.660 121.096 120.500 -0.107 0.000 2.668 373 R HA 0.683 5.020 4.340 -0.007 0.000 0.272 373 R C -1.229 175.057 176.300 -0.022 0.000 1.019 373 R CA -0.578 55.480 56.100 -0.070 0.000 0.894 373 R CB 2.099 32.347 30.300 -0.087 0.000 1.228 373 R HN 0.546 nan 8.270 nan 0.000 0.460 374 C N 2.316 121.603 119.300 -0.022 0.000 2.547 374 C HA 0.555 5.011 4.460 -0.007 0.000 0.313 374 C C -1.175 173.607 174.990 -0.345 0.000 1.191 374 C CA -0.700 58.188 59.018 -0.217 0.000 1.474 374 C CB 1.480 28.871 27.740 -0.581 0.000 2.081 374 C HN 0.726 nan 8.230 nan 0.000 0.476 375 L N 3.955 124.980 121.223 -0.330 0.000 2.305 375 L HA 0.755 5.091 4.340 -0.007 0.000 0.284 375 L C -1.296 175.276 176.870 -0.497 0.000 1.013 375 L CA 0.236 54.823 54.840 -0.422 0.000 0.819 375 L CB 0.276 42.041 42.059 -0.490 0.000 1.227 375 L HN 0.519 nan 8.230 nan 0.000 0.417 376 F N 4.799 124.703 119.950 -0.076 0.000 2.436 376 F HA 0.654 5.179 4.527 -0.004 0.000 0.340 376 F C -0.110 175.497 175.800 -0.322 0.000 1.113 376 F CA -0.901 56.959 58.000 -0.232 0.000 1.022 376 F CB 1.800 40.729 39.000 -0.118 0.000 1.128 376 F HN 0.074 nan 8.300 nan 0.000 0.466 377 V N 2.947 122.692 119.914 -0.281 0.000 2.483 377 V HA 0.563 4.680 4.120 -0.007 0.000 0.297 377 V C -0.501 175.394 176.094 -0.331 0.000 1.027 377 V CA -0.818 61.348 62.300 -0.222 0.000 0.855 377 V CB 1.581 33.321 31.823 -0.138 0.000 0.995 377 V HN 1.060 nan 8.190 nan 0.000 0.424 378 C N 4.259 123.437 119.300 -0.204 0.000 2.994 378 C HA 0.865 5.321 4.460 -0.007 0.000 0.304 378 C C -0.277 174.721 174.990 0.014 0.000 1.273 378 C CA -1.048 57.914 59.018 -0.093 0.000 1.537 378 C CB 1.867 29.643 27.740 0.060 0.000 2.001 378 C HN 1.024 nan 8.230 nan 0.000 0.471 379 R N 1.074 121.594 120.500 0.033 0.000 2.500 379 R HA 0.470 4.806 4.340 -0.007 0.000 0.275 379 R C 0.420 176.719 176.300 -0.002 0.000 1.051 379 R CA -0.101 55.997 56.100 -0.002 0.000 1.088 379 R CB 0.602 30.870 30.300 -0.054 0.000 1.063 379 R HN 1.054 nan 8.270 nan 0.000 0.511 380 H N 0.531 119.635 119.070 0.057 0.000 2.871 380 H HA 0.252 4.804 4.556 -0.007 0.000 0.377 380 H C 0.450 175.819 175.328 0.068 0.000 1.307 380 H CA 0.001 56.073 56.048 0.039 0.000 1.449 380 H CB 0.248 30.006 29.762 -0.006 0.000 1.452 380 H HN 0.712 nan 8.280 nan 0.000 0.619 381 G N -0.670 108.195 108.800 0.108 0.000 2.543 381 G HA2 0.149 4.105 3.960 -0.007 0.000 0.290 381 G HA3 0.149 4.105 3.960 -0.007 0.000 0.290 381 G C -0.656 173.988 174.900 -0.428 0.000 1.310 381 G CA -0.747 44.303 45.100 -0.083 0.000 1.025 381 G HN 0.902 nan 8.290 nan 0.000 0.502 382 E N -0.501 119.288 120.200 -0.685 0.000 2.452 382 E HA 0.057 4.403 4.350 -0.007 0.000 0.261 382 E C 0.120 176.479 176.600 -0.402 0.000 0.987 382 E CA 0.097 55.931 56.400 -0.944 0.000 0.926 382 E CB 0.450 29.925 29.700 -0.374 0.000 0.934 382 E HN 0.343 nan 8.360 nan 0.000 0.452 383 R N 4.983 125.289 120.500 -0.323 0.000 2.445 383 R HA 0.131 4.467 4.340 -0.007 0.000 0.308 383 R C 1.309 177.523 176.300 -0.144 0.000 0.961 383 R CA -0.804 55.215 56.100 -0.136 0.000 0.862 383 R CB 0.763 31.076 30.300 0.020 0.000 1.144 383 R HN 0.701 nan 8.270 nan 0.000 0.447 384 M N 2.143 121.589 119.600 -0.256 0.000 2.151 384 M HA -0.230 4.247 4.480 -0.007 0.000 0.256 384 M C 1.242 177.318 176.300 -0.373 0.000 1.072 384 M CA 2.064 57.111 55.300 -0.421 0.000 1.090 384 M CB -0.896 31.003 32.600 -1.168 0.000 1.294 384 M HN 0.674 nan 8.290 nan 0.000 0.415 385 D N -0.784 119.374 120.400 -0.404 0.000 2.392 385 D HA -0.056 4.580 4.640 -0.007 0.000 0.228 385 D C 1.796 178.119 176.300 0.038 0.000 1.003 385 D CA 0.574 54.533 54.000 -0.067 0.000 0.917 385 D CB -0.653 40.233 40.800 0.144 0.000 0.890 385 D HN 0.255 nan 8.370 nan 0.000 0.532 386 V N -0.067 119.842 119.914 -0.007 0.000 2.672 386 V HA -0.083 4.033 4.120 -0.007 0.000 0.242 386 V C 2.586 178.643 176.094 -0.062 0.000 1.059 386 V CA 0.464 62.772 62.300 0.015 0.000 1.081 386 V CB 0.286 32.159 31.823 0.083 0.000 0.752 386 V HN 0.085 nan 8.190 nan 0.000 0.472 387 V N -0.339 119.470 119.914 -0.174 0.000 2.270 387 V HA -0.163 3.953 4.120 -0.007 0.000 0.245 387 V C 1.932 177.690 176.094 -0.559 0.000 1.043 387 V CA 2.149 64.173 62.300 -0.459 0.000 1.014 387 V CB -0.604 30.745 31.823 -0.790 0.000 0.645 387 V HN 0.527 nan 8.190 nan 0.000 0.447 388 F N 0.202 120.158 119.950 0.009 0.000 2.727 388 F HA 0.564 5.086 4.527 -0.007 0.000 0.302 388 F C 1.426 177.333 175.800 0.178 0.000 1.097 388 F CA 0.395 58.453 58.000 0.096 0.000 1.330 388 F CB -0.452 38.626 39.000 0.131 0.000 1.084 388 F HN 0.286 nan 8.300 nan 0.000 0.578 389 G N 0.714 109.649 108.800 0.224 0.000 2.782 389 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.228 389 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.228 389 G C 0.870 175.942 174.900 0.287 0.000 1.372 389 G CA -0.030 45.197 45.100 0.211 0.000 0.862 389 G HN 0.184 nan 8.290 nan 0.000 0.547 390 K N -1.006 119.477 120.400 0.137 0.000 2.103 390 K HA -0.102 4.214 4.320 -0.007 0.000 0.207 390 K C 1.502 177.959 176.600 -0.238 0.000 1.048 390 K CA 2.163 58.377 56.287 -0.122 0.000 0.930 390 K CB -0.189 32.024 32.500 -0.478 0.000 0.716 390 K HN 0.537 nan 8.250 nan 0.000 0.444 391 Y N 0.047 120.486 120.300 0.232 0.000 2.607 391 Y HA 0.023 4.569 4.550 -0.007 0.000 0.266 391 Y C 1.317 177.279 175.900 0.103 0.000 1.178 391 Y CA -0.793 57.376 58.100 0.116 0.000 1.226 391 Y CB -0.316 38.197 38.460 0.088 0.000 1.144 391 Y HN 0.232 nan 8.280 nan 0.000 0.528 392 W N -0.115 121.315 121.300 0.216 0.000 2.321 392 W HA -0.248 4.409 4.660 -0.005 0.000 0.285 392 W C 0.652 177.270 176.519 0.165 0.000 1.213 392 W CA 0.839 58.296 57.345 0.187 0.000 1.205 392 W CB -1.157 28.429 29.460 0.209 0.000 1.134 392 W HN 0.228 nan 8.180 nan 0.000 0.549 393 L N 2.289 123.084 121.223 -0.713 0.000 2.012 393 L HA -0.270 4.066 4.340 -0.007 0.000 0.210 393 L C 2.979 179.797 176.870 -0.087 0.000 1.073 393 L CA 2.597 57.102 54.840 -0.559 0.000 0.748 393 L CB -1.033 40.759 42.059 -0.445 0.000 0.891 393 L HN 0.057 nan 8.230 nan 0.000 0.431 394 S N -1.224 114.476 115.700 0.001 0.000 2.474 394 S HA -0.173 4.293 4.470 -0.007 0.000 0.235 394 S C 1.647 176.248 174.600 0.001 0.000 0.997 394 S CA 0.620 58.839 58.200 0.033 0.000 0.949 394 S CB -0.242 63.001 63.200 0.071 0.000 0.766 394 S HN 0.523 nan 8.310 nan 0.000 0.517 395 Q N 0.120 119.930 119.800 0.017 0.000 2.432 395 Q HA 0.101 4.437 4.340 -0.007 0.000 0.205 395 Q C 1.689 177.608 176.000 -0.135 0.000 0.945 395 Q CA 1.059 56.849 55.803 -0.022 0.000 0.924 395 Q CB -0.009 28.751 28.738 0.036 0.000 1.016 395 Q HN 0.940 nan 8.270 nan 0.000 0.503 396 C N -2.985 116.210 119.300 -0.175 0.000 3.785 396 C HA 0.476 4.932 4.460 -0.007 0.000 0.312 396 C C -0.112 174.466 174.990 -0.686 0.000 1.566 396 C CA -0.925 57.829 59.018 -0.440 0.000 1.837 396 C CB -0.675 26.791 27.740 -0.455 0.000 2.826 396 C HN -0.013 nan 8.230 nan 0.000 0.667 397 F N 3.432 123.189 119.950 -0.321 0.000 2.467 397 F HA 0.538 5.062 4.527 -0.006 0.000 0.336 397 F C 0.417 175.995 175.800 -0.371 0.000 1.123 397 F CA -0.537 57.179 58.000 -0.473 0.000 0.964 397 F CB 1.134 39.487 39.000 -1.079 0.000 1.136 397 F HN 0.154 nan 8.300 nan 0.000 0.447 398 D N 1.835 122.170 120.400 -0.108 0.000 2.447 398 D HA 0.322 4.958 4.640 -0.007 0.000 0.265 398 D C 1.183 177.473 176.300 -0.016 0.000 1.250 398 D CA -0.254 53.710 54.000 -0.060 0.000 1.046 398 D CB 0.344 41.116 40.800 -0.047 0.000 1.095 398 D HN 0.475 nan 8.370 nan 0.000 0.555 399 A N -0.461 122.373 122.820 0.024 0.000 1.972 399 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 399 A C 1.971 179.615 177.584 0.101 0.000 1.169 399 A CA 1.437 53.516 52.037 0.069 0.000 0.635 399 A CB -0.704 18.326 19.000 0.050 0.000 0.810 399 A HN 0.557 nan 8.150 nan 0.000 0.446 400 K N -1.793 118.654 120.400 0.077 0.000 2.432 400 K HA 0.179 4.495 4.320 -0.007 0.000 0.196 400 K C 1.022 177.707 176.600 0.142 0.000 1.038 400 K CA 0.587 56.930 56.287 0.094 0.000 0.986 400 K CB -0.021 32.518 32.500 0.065 0.000 0.782 400 K HN 0.680 nan 8.250 nan 0.000 0.485 401 G N 1.505 110.391 108.800 0.142 0.000 2.144 401 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.218 401 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.218 401 G C -0.414 174.633 174.900 0.246 0.000 0.988 401 G CA -0.408 44.808 45.100 0.193 0.000 0.659 401 G HN 0.196 nan 8.290 nan 0.000 0.522 402 R N -0.495 120.096 120.500 0.152 0.000 2.438 402 R HA 0.428 4.764 4.340 -0.007 0.000 0.287 402 R C -0.104 176.228 176.300 0.053 0.000 1.077 402 R CA -0.627 55.553 56.100 0.134 0.000 1.034 402 R CB 0.738 31.070 30.300 0.053 0.000 0.993 402 R HN 0.277 nan 8.270 nan 0.000 0.459 403 Y N 3.466 123.675 120.300 -0.152 0.000 2.393 403 Y HA 0.286 4.832 4.550 -0.007 0.000 0.338 403 Y C -0.527 175.183 175.900 -0.316 0.000 1.029 403 Y CA -0.345 57.444 58.100 -0.518 0.000 1.239 403 Y CB 0.460 38.641 38.460 -0.465 0.000 1.170 403 Y HN 0.444 nan 8.280 nan 0.000 0.515 404 I N 8.284 128.381 120.570 -0.788 0.000 2.466 404 I HA 0.305 4.471 4.170 -0.007 0.000 0.279 404 I C -0.579 175.055 176.117 -0.804 0.000 1.033 404 I CA -0.830 60.107 61.300 -0.606 0.000 1.123 404 I CB 0.858 38.658 38.000 -0.333 0.000 1.237 404 I HN 0.581 nan 8.210 nan 0.000 0.460 405 R N 3.339 123.325 120.500 -0.856 0.000 2.643 405 R HA 0.234 4.570 4.340 -0.007 0.000 0.270 405 R C 0.226 176.292 176.300 -0.390 0.000 1.061 405 R CA 0.159 55.856 56.100 -0.672 0.000 1.107 405 R CB 0.405 30.446 30.300 -0.432 0.000 0.999 405 R HN 0.650 nan 8.270 nan 0.000 0.460 406 T N -1.867 112.483 114.554 -0.341 0.000 3.111 406 T HA 0.182 4.528 4.350 -0.007 0.000 0.284 406 T C 0.029 174.626 174.700 -0.171 0.000 0.983 406 T CA -0.590 61.373 62.100 -0.229 0.000 0.900 406 T CB -0.030 68.714 68.868 -0.207 0.000 1.132 406 T HN 0.668 nan 8.240 nan 0.000 0.531 407 N N 0.372 118.958 118.700 -0.190 0.000 2.446 407 N HA 0.306 5.042 4.740 -0.007 0.000 0.272 407 N C 0.174 175.646 175.510 -0.063 0.000 1.127 407 N CA -0.471 52.525 53.050 -0.090 0.000 0.896 407 N CB 1.934 40.381 38.487 -0.067 0.000 1.658 407 N HN 0.048 nan 8.380 nan 0.000 0.483 408 L N 1.417 122.639 121.223 -0.002 0.000 2.362 408 L HA -0.013 4.323 4.340 -0.007 0.000 0.219 408 L C 1.533 178.436 176.870 0.055 0.000 1.134 408 L CA 0.690 55.533 54.840 0.006 0.000 0.807 408 L CB -0.262 41.819 42.059 0.038 0.000 0.927 408 L HN 0.482 nan 8.230 nan 0.000 0.447 409 N N 0.074 118.840 118.700 0.111 0.000 2.449 409 N HA 0.050 4.786 4.740 -0.007 0.000 0.191 409 N C 0.124 175.721 175.510 0.145 0.000 1.161 409 N CA 0.280 53.441 53.050 0.184 0.000 0.863 409 N CB 0.202 38.800 38.487 0.185 0.000 0.980 409 N HN 0.172 nan 8.380 nan 0.000 0.458 410 M N 1.563 121.172 119.600 0.015 0.000 2.268 410 M HA 0.372 4.848 4.480 -0.007 0.000 0.344 410 M C -2.226 174.059 176.300 -0.025 0.000 1.106 410 M CA -1.994 53.287 55.300 -0.032 0.000 1.010 410 M CB 1.824 34.334 32.600 -0.150 0.000 1.649 410 M HN -0.145 nan 8.290 nan 0.000 0.443 411 P HA 0.025 nan 4.420 nan 0.000 0.270 411 P C -0.289 177.036 177.300 0.042 0.000 1.223 411 P CA 0.280 63.373 63.100 -0.011 0.000 0.785 411 P CB 0.468 32.167 31.700 -0.003 0.000 0.923 412 H N -0.774 118.357 119.070 0.102 0.000 2.456 412 H HA -0.015 4.536 4.556 -0.008 0.000 0.296 412 H C 0.890 176.318 175.328 0.167 0.000 1.079 412 H CA 1.471 57.594 56.048 0.125 0.000 1.322 412 H CB 0.103 29.905 29.762 0.067 0.000 1.388 412 H HN 0.510 nan 8.280 nan 0.000 0.538 413 S N -0.673 115.114 115.700 0.144 0.000 2.550 413 S HA 0.510 4.976 4.470 -0.007 0.000 0.270 413 S C -1.233 173.213 174.600 -0.257 0.000 1.145 413 S CA -1.173 56.990 58.200 -0.063 0.000 0.852 413 S CB 1.829 65.051 63.200 0.036 0.000 1.119 413 S HN 0.079 nan 8.310 nan 0.000 0.465 414 L N 1.337 122.290 121.223 -0.451 0.000 2.334 414 L HA 0.633 4.969 4.340 -0.007 0.000 0.273 414 L C -2.384 174.507 176.870 0.035 0.000 1.013 414 L CA -2.375 52.319 54.840 -0.242 0.000 0.816 414 L CB 1.600 43.408 42.059 -0.419 0.000 1.278 414 L HN 0.524 nan 8.230 nan 0.000 0.431 415 P HA 0.087 nan 4.420 nan 0.000 0.271 415 P C -1.079 176.359 177.300 0.229 0.000 1.216 415 P CA -0.541 62.665 63.100 0.176 0.000 0.776 415 P CB 0.369 32.166 31.700 0.162 0.000 0.881 416 Q N 2.870 122.754 119.800 0.141 0.000 2.244 416 Q HA 0.057 4.393 4.340 -0.007 0.000 0.276 416 Q C 0.143 176.173 176.000 0.050 0.000 1.122 416 Q CA 0.685 56.559 55.803 0.118 0.000 0.920 416 Q CB 0.152 28.939 28.738 0.081 0.000 1.186 416 Q HN 0.335 nan 8.270 nan 0.000 0.393 417 R N 1.101 121.601 120.500 0.001 0.000 2.265 417 R HA 0.082 4.418 4.340 -0.007 0.000 0.314 417 R C 1.438 177.697 176.300 -0.068 0.000 1.053 417 R CA 0.001 56.037 56.100 -0.107 0.000 0.931 417 R CB 0.641 30.763 30.300 -0.298 0.000 1.024 417 R HN 0.684 nan 8.270 nan 0.000 0.457 418 S N 1.726 117.393 115.700 -0.056 0.000 2.462 418 S HA -0.129 4.337 4.470 -0.007 0.000 0.243 418 S C 1.519 176.083 174.600 -0.060 0.000 1.003 418 S CA 1.164 59.339 58.200 -0.042 0.000 0.970 418 S CB 0.045 63.225 63.200 -0.033 0.000 0.762 418 S HN 0.798 nan 8.310 nan 0.000 0.510 419 G N 0.008 108.752 108.800 -0.094 0.000 3.088 419 G HA2 0.529 4.485 3.960 -0.007 0.000 0.217 419 G HA3 0.529 4.485 3.960 -0.007 0.000 0.217 419 G C 0.690 175.505 174.900 -0.142 0.000 1.159 419 G CA 0.011 45.043 45.100 -0.114 0.000 0.760 419 G HN 1.261 nan 8.290 nan 0.000 0.550 420 G N -0.576 108.149 108.800 -0.125 0.000 2.612 420 G HA2 0.039 3.995 3.960 -0.007 0.000 0.686 420 G HA3 0.039 3.995 3.960 -0.007 0.000 0.686 420 G C 0.361 175.148 174.900 -0.189 0.000 1.274 420 G CA -0.111 44.900 45.100 -0.148 0.000 0.849 420 G HN 0.875 nan 8.290 nan 0.000 0.595 421 F N -0.025 119.798 119.950 -0.213 0.000 2.408 421 F HA 0.127 4.650 4.527 -0.006 0.000 0.300 421 F C 2.278 177.906 175.800 -0.288 0.000 1.090 421 F CA 1.463 59.242 58.000 -0.369 0.000 1.427 421 F CB -0.168 38.190 39.000 -1.069 0.000 1.070 421 F HN 0.383 nan 8.300 nan 0.000 0.549 422 R N 0.917 120.962 120.500 -0.759 0.000 2.148 422 R HA -0.110 4.226 4.340 -0.007 0.000 0.227 422 R C 1.331 177.487 176.300 -0.240 0.000 1.103 422 R CA 1.220 56.986 56.100 -0.557 0.000 0.983 422 R CB -0.760 29.196 30.300 -0.572 0.000 0.874 422 R HN 0.378 nan 8.270 nan 0.000 0.451 423 D N -0.010 120.253 120.400 -0.228 0.000 2.218 423 D HA -0.149 4.487 4.640 -0.007 0.000 0.204 423 D C 1.495 177.732 176.300 -0.104 0.000 0.976 423 D CA 0.971 54.857 54.000 -0.191 0.000 0.853 423 D CB -0.188 40.467 40.800 -0.243 0.000 0.939 423 D HN 0.220 nan 8.370 nan 0.000 0.481 424 Y N 1.388 121.703 120.300 0.026 0.000 2.384 424 Y HA -0.128 4.418 4.550 -0.006 0.000 0.289 424 Y C 2.318 178.350 175.900 0.220 0.000 1.152 424 Y CA 0.721 58.936 58.100 0.191 0.000 1.258 424 Y CB -0.195 38.460 38.460 0.324 0.000 0.979 424 Y HN 0.075 nan 8.280 nan 0.000 0.549 425 E N 0.349 120.671 120.200 0.203 0.000 2.085 425 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 425 E C 1.247 177.954 176.600 0.177 0.000 0.994 425 E CA 1.225 57.719 56.400 0.157 0.000 0.801 425 E CB 0.022 29.735 29.700 0.021 0.000 0.743 425 E HN 0.430 nan 8.360 nan 0.000 0.453 426 K N -0.098 120.368 120.400 0.109 0.000 2.387 426 K HA 0.051 4.367 4.320 -0.007 0.000 0.198 426 K C -0.400 176.294 176.600 0.157 0.000 1.022 426 K CA 0.121 56.465 56.287 0.095 0.000 1.128 426 K CB 0.582 33.074 32.500 -0.014 0.000 0.853 426 K HN -0.070 nan 8.250 nan 0.000 0.523 427 D N 0.868 121.405 120.400 0.229 0.000 2.752 427 D HA 0.180 4.816 4.640 -0.007 0.000 0.242 427 D C -1.217 175.319 176.300 0.393 0.000 1.295 427 D CA -0.190 53.983 54.000 0.288 0.000 0.846 427 D CB 0.625 41.557 40.800 0.219 0.000 1.454 427 D HN 0.153 nan 8.370 nan 0.000 0.535 428 A N 2.617 125.654 122.820 0.360 0.000 2.351 428 A HA 0.687 5.004 4.320 -0.007 0.000 0.257 428 A C -2.271 175.429 177.584 0.193 0.000 1.087 428 A CA -0.823 51.417 52.037 0.339 0.000 0.798 428 A CB 0.314 19.398 19.000 0.140 0.000 1.033 428 A HN 0.344 nan 8.150 nan 0.000 0.488 429 P HA 0.467 nan 4.420 nan 0.000 0.281 429 P C -0.349 176.900 177.300 -0.085 0.000 1.281 429 P CA -0.511 62.613 63.100 0.040 0.000 0.811 429 P CB 0.662 32.377 31.700 0.026 0.000 1.154 430 I N -2.079 118.464 120.570 -0.045 0.000 2.662 430 I HA 0.406 4.572 4.170 -0.007 0.000 0.291 430 I C 0.662 176.747 176.117 -0.054 0.000 1.046 430 I CA -0.579 60.685 61.300 -0.061 0.000 1.361 430 I CB 0.627 38.616 38.000 -0.019 0.000 1.429 430 I HN 0.294 nan 8.210 nan 0.000 0.558 431 T N 1.505 116.036 114.554 -0.038 0.000 2.770 431 T HA 0.241 4.587 4.350 -0.007 0.000 0.281 431 T C 1.147 175.890 174.700 0.071 0.000 0.981 431 T CA -0.668 61.450 62.100 0.031 0.000 0.955 431 T CB 1.402 70.314 68.868 0.072 0.000 1.060 431 T HN 0.469 nan 8.240 nan 0.000 0.531 432 V N -0.270 119.721 119.914 0.129 0.000 2.307 432 V HA -0.056 4.060 4.120 -0.007 0.000 0.245 432 V C 2.337 178.507 176.094 0.126 0.000 1.045 432 V CA 1.618 63.988 62.300 0.117 0.000 1.024 432 V CB -1.076 30.819 31.823 0.120 0.000 0.651 432 V HN 0.784 nan 8.190 nan 0.000 0.449 433 F N 1.445 121.383 119.950 -0.021 0.000 2.333 433 F HA -0.006 4.518 4.527 -0.005 0.000 0.300 433 F C 2.276 178.065 175.800 -0.019 0.000 1.083 433 F CA 1.003 58.985 58.000 -0.030 0.000 1.395 433 F CB -1.309 37.669 39.000 -0.038 0.000 1.056 433 F HN 0.183 nan 8.300 nan 0.000 0.529 434 G N -0.487 108.386 108.800 0.121 0.000 2.491 434 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.218 434 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.218 434 G C 1.833 176.743 174.900 0.016 0.000 1.180 434 G CA 1.353 46.464 45.100 0.019 0.000 0.774 434 G HN 0.426 nan 8.290 nan 0.000 0.562 435 C N 0.124 119.430 119.300 0.010 0.000 2.413 435 C HA -0.053 4.403 4.460 -0.007 0.000 0.276 435 C C 2.780 177.745 174.990 -0.042 0.000 1.236 435 C CA 1.216 60.230 59.018 -0.007 0.000 1.735 435 C CB -0.991 26.746 27.740 -0.004 0.000 2.031 435 C HN 0.542 nan 8.230 nan 0.000 0.474 436 M N 0.398 119.940 119.600 -0.096 0.000 2.082 436 M HA -0.291 4.185 4.480 -0.007 0.000 0.258 436 M C 2.457 178.715 176.300 -0.071 0.000 1.069 436 M CA 1.876 57.089 55.300 -0.146 0.000 1.102 436 M CB -0.423 31.984 32.600 -0.321 0.000 1.336 436 M HN 0.474 nan 8.290 nan 0.000 0.404 437 Q N -0.326 119.467 119.800 -0.011 0.000 2.077 437 Q HA -0.209 4.127 4.340 -0.007 0.000 0.206 437 Q C 2.063 178.074 176.000 0.017 0.000 0.989 437 Q CA 2.267 58.095 55.803 0.042 0.000 0.853 437 Q CB -0.403 28.401 28.738 0.109 0.000 0.907 437 Q HN 0.694 nan 8.270 nan 0.000 0.418 438 A N 0.880 123.708 122.820 0.014 0.000 1.877 438 A HA -0.213 4.103 4.320 -0.007 0.000 0.216 438 A C 2.032 179.604 177.584 -0.020 0.000 1.186 438 A CA 1.347 53.392 52.037 0.012 0.000 0.620 438 A CB -0.519 18.494 19.000 0.021 0.000 0.822 438 A HN 0.196 nan 8.150 nan 0.000 0.443 439 R N -0.518 119.959 120.500 -0.039 0.000 2.094 439 R HA -0.151 4.185 4.340 -0.007 0.000 0.239 439 R C 2.151 178.414 176.300 -0.061 0.000 1.137 439 R CA 1.872 57.937 56.100 -0.058 0.000 0.943 439 R CB -0.648 29.611 30.300 -0.068 0.000 0.850 439 R HN 0.581 nan 8.270 nan 0.000 0.433 440 L N 0.179 121.367 121.223 -0.059 0.000 2.043 440 L HA -0.232 4.104 4.340 -0.007 0.000 0.212 440 L C 2.529 179.349 176.870 -0.082 0.000 1.075 440 L CA 1.230 56.032 54.840 -0.064 0.000 0.752 440 L CB -0.520 41.508 42.059 -0.051 0.000 0.891 440 L HN 0.099 nan 8.230 nan 0.000 0.432 441 V N 0.161 120.028 119.914 -0.079 0.000 2.295 441 V HA -0.235 3.881 4.120 -0.007 0.000 0.246 441 V C 2.652 178.665 176.094 -0.135 0.000 1.049 441 V CA 2.083 64.305 62.300 -0.130 0.000 1.024 441 V CB -1.287 30.485 31.823 -0.086 0.000 0.648 441 V HN 0.585 nan 8.190 nan 0.000 0.447 442 G N -0.238 108.513 108.800 -0.082 0.000 2.491 442 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.218 442 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.218 442 G C 1.418 176.269 174.900 -0.082 0.000 1.180 442 G CA 1.113 46.169 45.100 -0.072 0.000 0.774 442 G HN 0.612 nan 8.290 nan 0.000 0.562 443 E N 0.823 120.976 120.200 -0.078 0.000 2.051 443 E HA -0.064 4.282 4.350 -0.007 0.000 0.192 443 E C 2.987 179.536 176.600 -0.085 0.000 0.991 443 E CA 0.731 57.088 56.400 -0.071 0.000 0.799 443 E CB -0.327 29.335 29.700 -0.065 0.000 0.748 443 E HN 0.394 nan 8.360 nan 0.000 0.449 444 A N 1.879 124.634 122.820 -0.109 0.000 1.903 444 A HA -0.228 4.088 4.320 -0.007 0.000 0.219 444 A C 2.288 179.782 177.584 -0.151 0.000 1.191 444 A CA 1.449 53.405 52.037 -0.135 0.000 0.638 444 A CB -0.894 17.998 19.000 -0.181 0.000 0.823 444 A HN 0.154 nan 8.150 nan 0.000 0.451 445 L N -1.415 119.703 121.223 -0.175 0.000 2.017 445 L HA -0.194 4.142 4.340 -0.007 0.000 0.208 445 L C 2.609 179.419 176.870 -0.099 0.000 1.073 445 L CA 1.472 56.207 54.840 -0.175 0.000 0.745 445 L CB -0.485 41.470 42.059 -0.173 0.000 0.894 445 L HN 0.525 nan 8.230 nan 0.000 0.432 446 L N -0.052 121.128 121.223 -0.070 0.000 2.046 446 L HA -0.227 4.109 4.340 -0.007 0.000 0.208 446 L C 2.326 179.173 176.870 -0.038 0.000 1.077 446 L CA 1.787 56.603 54.840 -0.040 0.000 0.747 446 L CB -0.392 41.648 42.059 -0.032 0.000 0.896 446 L HN 0.195 nan 8.230 nan 0.000 0.432 447 E N -0.622 119.548 120.200 -0.051 0.000 2.110 447 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 447 E C 1.926 178.503 176.600 -0.040 0.000 0.988 447 E CA 1.328 57.703 56.400 -0.043 0.000 0.804 447 E CB -0.201 29.470 29.700 -0.049 0.000 0.745 447 E HN 0.694 nan 8.360 nan 0.000 0.458 448 S N 0.596 116.264 115.700 -0.053 0.000 2.701 448 S HA -0.007 4.459 4.470 -0.007 0.000 0.220 448 S C 0.349 174.937 174.600 -0.020 0.000 0.954 448 S CA -0.198 57.976 58.200 -0.043 0.000 0.936 448 S CB -0.191 62.968 63.200 -0.069 0.000 0.777 448 S HN 0.172 nan 8.310 nan 0.000 0.518 449 N N 1.181 119.872 118.700 -0.015 0.000 2.716 449 N HA -0.124 4.612 4.740 -0.007 0.000 0.250 449 N C -1.026 174.497 175.510 0.022 0.000 1.033 449 N CA 1.300 54.353 53.050 0.005 0.000 0.727 449 N CB -1.955 36.539 38.487 0.011 0.000 0.950 449 N HN 0.488 nan 8.380 nan 0.000 0.541 450 T N 0.726 115.286 114.554 0.011 0.000 2.727 450 T HA 0.367 4.713 4.350 -0.007 0.000 0.298 450 T C 0.754 175.497 174.700 0.071 0.000 0.942 450 T CA -0.427 61.700 62.100 0.047 0.000 0.997 450 T CB 1.744 70.597 68.868 -0.024 0.000 0.917 450 T HN -0.076 nan 8.240 nan 0.000 0.487 451 V N 5.674 125.654 119.914 0.110 0.000 2.546 451 V HA 0.337 4.453 4.120 -0.007 0.000 0.284 451 V C 0.184 176.374 176.094 0.161 0.000 1.050 451 V CA -0.766 61.603 62.300 0.114 0.000 0.981 451 V CB 0.909 32.792 31.823 0.100 0.000 0.990 451 V HN 0.682 nan 8.190 nan 0.000 0.474 452 I N 3.801 124.458 120.570 0.144 0.000 2.377 452 I HA 0.414 4.580 4.170 -0.007 0.000 0.293 452 I C 0.654 176.844 176.117 0.121 0.000 0.987 452 I CA -0.174 61.225 61.300 0.166 0.000 1.185 452 I CB 1.635 39.729 38.000 0.158 0.000 1.341 452 I HN 0.647 nan 8.210 nan 0.000 0.455 453 D N 3.391 123.858 120.400 0.113 0.000 2.463 453 D HA 0.119 4.755 4.640 -0.007 0.000 0.237 453 D C 0.196 176.725 176.300 0.381 0.000 1.013 453 D CA 0.745 54.828 54.000 0.138 0.000 0.910 453 D CB 0.787 41.573 40.800 -0.023 0.000 1.080 453 D HN 0.573 nan 8.370 nan 0.000 0.498 454 H N -0.278 118.812 119.070 0.035 0.000 2.679 454 H HA 0.496 5.048 4.556 -0.007 0.000 0.360 454 H C -1.258 174.059 175.328 -0.017 0.000 1.105 454 H CA -0.838 55.194 56.048 -0.028 0.000 1.196 454 H CB 3.408 33.218 29.762 0.079 0.000 1.636 454 H HN -0.208 nan 8.280 nan 0.000 0.531 455 V N 4.653 124.523 119.914 -0.074 0.000 2.483 455 V HA 0.371 4.487 4.120 -0.007 0.000 0.297 455 V C -1.668 174.274 176.094 -0.254 0.000 1.027 455 V CA -0.386 61.888 62.300 -0.042 0.000 0.855 455 V CB 0.611 32.429 31.823 -0.008 0.000 0.995 455 V HN 0.632 nan 8.190 nan 0.000 0.424 456 Y N 5.340 125.607 120.300 -0.055 0.000 2.457 456 Y HA 0.799 5.345 4.550 -0.007 0.000 0.333 456 Y C 0.584 176.452 175.900 -0.053 0.000 1.119 456 Y CA -0.192 57.846 58.100 -0.103 0.000 1.143 456 Y CB 1.912 40.322 38.460 -0.083 0.000 1.230 456 Y HN 0.982 nan 8.280 nan 0.000 0.469 457 C N -0.743 118.610 119.300 0.088 0.000 3.241 457 C HA 0.786 5.242 4.460 -0.007 0.000 0.312 457 C C 0.078 175.103 174.990 0.059 0.000 1.350 457 C CA -1.171 57.884 59.018 0.061 0.000 1.415 457 C CB 0.957 28.712 27.740 0.024 0.000 1.770 457 C HN 0.951 nan 8.230 nan 0.000 0.466 458 S N 1.581 117.315 115.700 0.057 0.000 2.580 458 S HA 0.413 4.879 4.470 -0.007 0.000 0.266 458 S C -1.121 173.453 174.600 -0.044 0.000 1.354 458 S CA -0.078 58.176 58.200 0.091 0.000 1.008 458 S CB 0.595 63.940 63.200 0.241 0.000 0.898 458 S HN 0.801 nan 8.310 nan 0.000 0.555 459 P HA 0.123 nan 4.420 nan 0.000 0.241 459 P C 0.084 177.119 177.300 -0.442 0.000 1.191 459 P CA 0.016 62.828 63.100 -0.480 0.000 0.771 459 P CB -0.203 30.918 31.700 -0.965 0.000 0.929 460 S N 0.684 116.287 115.700 -0.161 0.000 2.558 460 S HA -0.013 4.453 4.470 -0.007 0.000 0.288 460 S C 1.390 176.062 174.600 0.119 0.000 1.318 460 S CA -0.418 57.889 58.200 0.178 0.000 1.056 460 S CB 0.142 63.595 63.200 0.422 0.000 0.853 460 S HN -0.010 nan 8.310 nan 0.000 0.505 461 L N 4.963 126.301 121.223 0.192 0.000 2.046 461 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 461 L C 2.550 179.474 176.870 0.091 0.000 1.077 461 L CA 1.729 56.655 54.840 0.144 0.000 0.747 461 L CB -0.670 41.511 42.059 0.203 0.000 0.896 461 L HN 0.806 nan 8.230 nan 0.000 0.432 462 R N -1.235 119.300 120.500 0.059 0.000 2.117 462 R HA -0.200 4.136 4.340 -0.007 0.000 0.243 462 R C 2.135 178.430 176.300 -0.009 0.000 1.143 462 R CA 1.889 57.970 56.100 -0.032 0.000 0.968 462 R CB -1.940 28.223 30.300 -0.229 0.000 0.863 462 R HN 0.444 nan 8.270 nan 0.000 0.444 463 C N 0.777 120.066 119.300 -0.018 0.000 2.489 463 C HA 0.032 4.488 4.460 -0.007 0.000 0.279 463 C C 2.900 177.912 174.990 0.036 0.000 1.266 463 C CA 0.295 59.315 59.018 0.004 0.000 1.707 463 C CB -0.593 27.110 27.740 -0.062 0.000 2.059 463 C HN 0.363 nan 8.230 nan 0.000 0.481 464 V N 0.871 120.803 119.914 0.031 0.000 2.282 464 V HA -0.340 3.776 4.120 -0.007 0.000 0.249 464 V C 2.527 178.665 176.094 0.073 0.000 1.057 464 V CA 2.181 64.505 62.300 0.039 0.000 1.032 464 V CB -0.898 30.942 31.823 0.028 0.000 0.645 464 V HN 0.624 nan 8.190 nan 0.000 0.447 465 Q N -0.790 119.056 119.800 0.077 0.000 2.084 465 Q HA -0.185 4.151 4.340 -0.007 0.000 0.202 465 Q C 2.350 178.418 176.000 0.114 0.000 0.978 465 Q CA 2.086 57.952 55.803 0.104 0.000 0.844 465 Q CB -0.355 28.433 28.738 0.084 0.000 0.898 465 Q HN 0.669 nan 8.270 nan 0.000 0.426 466 T N 0.805 115.414 114.554 0.090 0.000 2.708 466 T HA -0.176 4.170 4.350 -0.007 0.000 0.266 466 T C 1.907 176.655 174.700 0.080 0.000 1.037 466 T CA 1.242 63.393 62.100 0.086 0.000 1.146 466 T CB -0.352 68.579 68.868 0.105 0.000 0.865 466 T HN 0.409 nan 8.240 nan 0.000 0.435 467 A N 1.237 124.106 122.820 0.082 0.000 1.908 467 A HA -0.225 4.091 4.320 -0.007 0.000 0.218 467 A C 2.038 179.669 177.584 0.078 0.000 1.181 467 A CA 2.406 54.486 52.037 0.072 0.000 0.627 467 A CB -1.042 17.991 19.000 0.055 0.000 0.818 467 A HN 0.657 nan 8.150 nan 0.000 0.445 468 H N 0.527 119.603 119.070 0.011 0.000 2.319 468 H HA -0.094 4.459 4.556 -0.005 0.000 0.299 468 H C 1.974 177.308 175.328 0.010 0.000 1.092 468 H CA 2.177 58.229 56.048 0.007 0.000 1.302 468 H CB -0.186 29.582 29.762 0.010 0.000 1.373 468 H HN 0.459 nan 8.280 nan 0.000 0.497 469 N N -0.019 118.641 118.700 -0.066 0.000 2.244 469 N HA -0.099 4.637 4.740 -0.007 0.000 0.183 469 N C 2.115 177.569 175.510 -0.094 0.000 1.016 469 N CA 1.228 54.207 53.050 -0.119 0.000 0.866 469 N CB 0.054 38.530 38.487 -0.019 0.000 0.980 469 N HN 0.422 nan 8.380 nan 0.000 0.430 470 I N 1.484 122.031 120.570 -0.039 0.000 2.163 470 I HA -0.259 3.907 4.170 -0.007 0.000 0.243 470 I C 2.230 178.314 176.117 -0.054 0.000 1.085 470 I CA 0.953 62.237 61.300 -0.025 0.000 1.347 470 I CB -0.250 37.765 38.000 0.026 0.000 1.044 470 I HN 0.079 nan 8.210 nan 0.000 0.408 471 L N 0.345 121.525 121.223 -0.071 0.000 2.127 471 L HA -0.249 4.088 4.340 -0.007 0.000 0.211 471 L C 2.533 179.337 176.870 -0.111 0.000 1.089 471 L CA 1.519 56.312 54.840 -0.077 0.000 0.757 471 L CB -0.570 41.447 42.059 -0.069 0.000 0.899 471 L HN 0.259 nan 8.230 nan 0.000 0.434 472 K N -0.061 120.227 120.400 -0.186 0.000 2.002 472 K HA -0.116 4.201 4.320 -0.007 0.000 0.209 472 K C 2.126 178.672 176.600 -0.089 0.000 1.048 472 K CA 1.356 57.549 56.287 -0.157 0.000 0.930 472 K CB -0.510 31.868 32.500 -0.205 0.000 0.714 472 K HN 0.351 nan 8.250 nan 0.000 0.438 473 G N 1.100 109.851 108.800 -0.082 0.000 2.442 473 G HA2 -0.236 3.721 3.960 -0.007 0.000 0.219 473 G HA3 -0.236 3.721 3.960 -0.007 0.000 0.219 473 G C 1.286 176.156 174.900 -0.050 0.000 1.141 473 G CA 0.502 45.565 45.100 -0.063 0.000 0.763 473 G HN 0.106 nan 8.290 nan 0.000 0.554 474 L N 0.054 121.250 121.223 -0.045 0.000 2.465 474 L HA 0.165 4.501 4.340 -0.007 0.000 0.224 474 L C 1.213 178.077 176.870 -0.009 0.000 1.145 474 L CA 0.739 55.564 54.840 -0.025 0.000 0.834 474 L CB -0.770 41.280 42.059 -0.014 0.000 0.944 474 L HN 0.470 nan 8.230 nan 0.000 0.451 475 Q N -0.033 119.756 119.800 -0.018 0.000 2.457 475 Q HA -0.238 4.098 4.340 -0.007 0.000 0.333 475 Q C 0.157 176.174 176.000 0.028 0.000 1.448 475 Q CA 0.418 56.219 55.803 -0.003 0.000 0.891 475 Q CB -0.857 27.880 28.738 -0.000 0.000 1.142 475 Q HN 0.494 nan 8.270 nan 0.000 0.375 476 Q N -0.949 118.864 119.800 0.022 0.000 1.988 476 Q HA -0.018 4.318 4.340 -0.007 0.000 0.202 476 Q C 0.647 176.664 176.000 0.029 0.000 0.760 476 Q CA 0.600 56.437 55.803 0.057 0.000 0.940 476 Q CB 0.626 29.389 28.738 0.042 0.000 1.214 476 Q HN 0.598 nan 8.270 nan 0.000 0.432 477 D N 1.118 121.520 120.400 0.004 0.000 2.178 477 D HA -0.150 4.486 4.640 -0.007 0.000 0.201 477 D C 0.941 177.280 176.300 0.065 0.000 0.980 477 D CA 1.175 55.183 54.000 0.013 0.000 0.842 477 D CB -0.205 40.566 40.800 -0.048 0.000 0.948 477 D HN 0.271 nan 8.370 nan 0.000 0.472 478 N N -0.540 118.203 118.700 0.070 0.000 2.234 478 N HA -0.084 4.652 4.740 -0.007 0.000 0.227 478 N C 1.068 176.650 175.510 0.120 0.000 1.151 478 N CA -0.219 52.879 53.050 0.079 0.000 0.865 478 N CB -0.498 38.030 38.487 0.067 0.000 1.066 478 N HN 0.459 nan 8.380 nan 0.000 0.515 479 H N -0.213 118.866 119.070 0.015 0.000 2.545 479 H HA 0.356 4.907 4.556 -0.007 0.000 0.283 479 H C -0.306 175.028 175.328 0.010 0.000 0.997 479 H CA -0.259 55.797 56.048 0.013 0.000 1.269 479 H CB 0.822 30.593 29.762 0.014 0.000 1.451 479 H HN 0.032 nan 8.280 nan 0.000 0.508 480 L N 1.890 122.977 121.223 -0.227 0.000 2.334 480 L HA 0.396 4.732 4.340 -0.007 0.000 0.272 480 L C -0.822 175.967 176.870 -0.135 0.000 1.020 480 L CA -0.575 54.094 54.840 -0.285 0.000 0.812 480 L CB 1.824 43.738 42.059 -0.242 0.000 1.264 480 L HN 0.059 nan 8.230 nan 0.000 0.439 481 K N 3.490 123.798 120.400 -0.153 0.000 2.541 481 K HA 0.485 4.801 4.320 -0.007 0.000 0.250 481 K C -1.207 175.283 176.600 -0.183 0.000 0.950 481 K CA -0.522 55.690 56.287 -0.125 0.000 0.805 481 K CB 1.970 34.404 32.500 -0.111 0.000 1.166 481 K HN 0.402 nan 8.250 nan 0.000 0.430 482 I N 3.148 123.633 120.570 -0.141 0.000 2.618 482 I HA 0.081 4.247 4.170 -0.007 0.000 0.284 482 I C 0.247 176.189 176.117 -0.292 0.000 1.146 482 I CA 0.092 61.277 61.300 -0.192 0.000 1.425 482 I CB 0.384 38.330 38.000 -0.090 0.000 1.383 482 I HN 0.315 nan 8.210 nan 0.000 0.562 483 R N 5.312 125.500 120.500 -0.520 0.000 2.233 483 R HA 0.395 4.731 4.340 -0.007 0.000 0.334 483 R C -1.002 175.019 176.300 -0.465 0.000 1.037 483 R CA -0.620 55.002 56.100 -0.796 0.000 0.920 483 R CB 1.140 30.428 30.300 -1.687 0.000 1.137 483 R HN 0.388 nan 8.270 nan 0.000 0.492 484 V N 3.175 122.992 119.914 -0.162 0.000 2.446 484 V HA 0.020 4.136 4.120 -0.007 0.000 0.276 484 V C 0.284 176.470 176.094 0.154 0.000 1.030 484 V CA 0.226 62.525 62.300 -0.002 0.000 1.033 484 V CB 0.829 32.658 31.823 0.009 0.000 0.993 484 V HN 0.617 nan 8.190 nan 0.000 0.477 485 E N 8.172 128.464 120.200 0.154 0.000 2.207 485 E HA 0.421 4.767 4.350 -0.007 0.000 0.250 485 E C -2.166 174.505 176.600 0.118 0.000 0.890 485 E CA -2.296 54.254 56.400 0.250 0.000 0.749 485 E CB 1.943 31.842 29.700 0.332 0.000 1.193 485 E HN 0.275 nan 8.360 nan 0.000 0.423 486 P HA -0.061 nan 4.420 nan 0.000 0.221 486 P C 1.100 178.462 177.300 0.102 0.000 1.145 486 P CA 1.241 64.321 63.100 -0.033 0.000 0.795 486 P CB 0.357 32.051 31.700 -0.011 0.000 0.775 487 G N -0.443 108.438 108.800 0.136 0.000 2.470 487 G HA2 -0.193 3.764 3.960 -0.007 0.000 0.220 487 G HA3 -0.193 3.764 3.960 -0.007 0.000 0.220 487 G C 1.264 176.256 174.900 0.155 0.000 1.121 487 G CA 0.286 45.472 45.100 0.143 0.000 0.766 487 G HN 0.275 nan 8.290 nan 0.000 0.553 488 L N -0.376 120.949 121.223 0.169 0.000 2.554 488 L HA 0.291 4.627 4.340 -0.007 0.000 0.226 488 L C 1.065 178.139 176.870 0.339 0.000 1.137 488 L CA -0.735 54.223 54.840 0.196 0.000 0.863 488 L CB -0.200 41.952 42.059 0.154 0.000 0.985 488 L HN 0.172 nan 8.230 nan 0.000 0.451 489 F N 2.369 122.430 119.950 0.186 0.000 2.545 489 F HA 0.049 4.572 4.527 -0.007 0.000 0.348 489 F C 1.286 177.246 175.800 0.266 0.000 1.163 489 F CA -1.068 57.061 58.000 0.216 0.000 1.331 489 F CB 0.432 39.467 39.000 0.059 0.000 1.138 489 F HN 0.130 nan 8.300 nan 0.000 0.602 490 E N 4.157 123.598 120.200 -1.265 0.000 2.391 490 E HA -0.051 4.295 4.350 -0.007 0.000 0.255 490 E C -0.775 175.388 176.600 -0.729 0.000 1.187 490 E CA -0.786 55.099 56.400 -0.859 0.000 0.941 490 E CB 0.169 29.268 29.700 -1.000 0.000 1.010 490 E HN 0.698 nan 8.360 nan 0.000 0.458 491 W N 3.176 123.715 121.300 -1.268 0.000 2.520 491 W HA -0.042 4.614 4.660 -0.007 0.000 0.337 491 W C 0.824 176.950 176.519 -0.655 0.000 1.406 491 W CA 0.271 56.874 57.345 -1.236 0.000 1.318 491 W CB -0.078 28.393 29.460 -1.649 0.000 1.338 491 W HN 0.691 nan 8.180 nan 0.000 0.570 492 T N 2.549 117.144 114.554 0.068 0.000 3.155 492 T HA -0.133 4.213 4.350 -0.007 0.000 0.264 492 T C 1.588 176.208 174.700 -0.133 0.000 1.160 492 T CA 0.897 63.075 62.100 0.130 0.000 1.075 492 T CB 0.028 69.068 68.868 0.286 0.000 0.921 492 T HN 0.543 nan 8.240 nan 0.000 0.533 493 K N 0.323 120.337 120.400 -0.643 0.000 2.057 493 K HA -0.048 4.268 4.320 -0.007 0.000 0.207 493 K C 1.469 177.805 176.600 -0.440 0.000 1.049 493 K CA 1.143 56.968 56.287 -0.770 0.000 0.931 493 K CB -0.088 31.436 32.500 -1.626 0.000 0.714 493 K HN 0.499 nan 8.250 nan 0.000 0.440 494 W N 1.435 122.533 121.300 -0.337 0.000 3.096 494 W HA 0.022 4.679 4.660 -0.006 0.000 0.241 494 W C 0.074 176.566 176.519 -0.045 0.000 1.316 494 W CA -0.080 57.155 57.345 -0.184 0.000 1.520 494 W CB -0.795 28.559 29.460 -0.177 0.000 1.128 494 W HN -0.274 nan 8.180 nan 0.000 0.707 495 V N 2.064 122.073 119.914 0.158 0.000 2.338 495 V HA 0.348 4.464 4.120 -0.007 0.000 0.255 495 V C 0.889 177.031 176.094 0.080 0.000 1.082 495 V CA -1.090 61.309 62.300 0.165 0.000 0.951 495 V CB -0.524 31.409 31.823 0.183 0.000 1.102 495 V HN 0.019 nan 8.190 nan 0.000 0.489 496 A N 4.566 127.435 122.820 0.082 0.000 2.546 496 A HA 0.602 4.918 4.320 -0.007 0.000 0.243 496 A C 0.979 178.577 177.584 0.023 0.000 1.063 496 A CA 0.896 52.961 52.037 0.046 0.000 0.757 496 A CB -0.415 18.613 19.000 0.047 0.000 0.991 496 A HN 1.946 nan 8.150 nan 0.000 0.503 497 G N 0.360 109.164 108.800 0.007 0.000 2.440 497 G HA2 0.166 4.122 3.960 -0.007 0.000 0.684 497 G HA3 0.166 4.122 3.960 -0.007 0.000 0.684 497 G C 0.532 175.422 174.900 -0.016 0.000 1.309 497 G CA 0.224 45.317 45.100 -0.011 0.000 0.931 497 G HN 1.553 nan 8.290 nan 0.000 0.612 498 S N -1.391 114.294 115.700 -0.025 0.000 2.528 498 S HA 0.389 4.855 4.470 -0.007 0.000 0.219 498 S C 1.029 175.606 174.600 -0.037 0.000 0.985 498 S CA 1.831 60.016 58.200 -0.025 0.000 0.914 498 S CB -0.126 63.059 63.200 -0.024 0.000 0.776 498 S HN 1.475 nan 8.310 nan 0.000 0.526 499 T N 1.190 115.709 114.554 -0.058 0.000 2.916 499 T HA 0.502 4.849 4.350 -0.007 0.000 0.298 499 T C -0.666 173.947 174.700 -0.145 0.000 1.031 499 T CA -0.718 61.327 62.100 -0.092 0.000 0.993 499 T CB 0.729 69.538 68.868 -0.098 0.000 1.045 499 T HN 0.187 nan 8.240 nan 0.000 0.454 500 L N 5.332 126.435 121.223 -0.200 0.000 2.506 500 L HA 0.250 4.586 4.340 -0.007 0.000 0.281 500 L C -1.661 174.869 176.870 -0.567 0.000 1.228 500 L CA -1.498 53.118 54.840 -0.373 0.000 0.850 500 L CB 0.136 41.930 42.059 -0.442 0.000 1.110 500 L HN 0.549 nan 8.230 nan 0.000 0.496 501 P HA -0.017 nan 4.420 nan 0.000 0.268 501 P C -0.870 175.865 177.300 -0.942 0.000 1.208 501 P CA -0.196 62.429 63.100 -0.792 0.000 0.777 501 P CB 0.497 31.691 31.700 -0.844 0.000 0.875 502 A N 3.430 125.936 122.820 -0.524 0.000 2.922 502 A HA 0.183 4.499 4.320 -0.007 0.000 0.298 502 A C -0.151 177.297 177.584 -0.227 0.000 1.588 502 A CA -0.614 51.213 52.037 -0.350 0.000 1.288 502 A CB -0.852 18.015 19.000 -0.223 0.000 1.130 502 A HN 0.385 nan 8.150 nan 0.000 0.557 503 W N 1.338 122.584 121.300 -0.090 0.000 2.170 503 W HA 0.179 4.835 4.660 -0.006 0.000 0.342 503 W C 0.338 176.819 176.519 -0.063 0.000 1.294 503 W CA -0.711 56.591 57.345 -0.071 0.000 1.246 503 W CB 0.149 29.567 29.460 -0.070 0.000 1.156 503 W HN 0.384 nan 8.180 nan 0.000 0.572 504 I N 5.169 125.854 120.570 0.192 0.000 2.452 504 I HA 0.029 4.195 4.170 -0.007 0.000 0.287 504 I C -1.641 174.532 176.117 0.094 0.000 1.079 504 I CA -1.654 59.698 61.300 0.086 0.000 1.387 504 I CB 0.220 38.248 38.000 0.047 0.000 1.404 504 I HN -0.117 nan 8.210 nan 0.000 0.522 505 P HA 0.154 nan 4.420 nan 0.000 0.272 505 P C -2.104 175.219 177.300 0.038 0.000 1.223 505 P CA -1.250 61.886 63.100 0.060 0.000 0.784 505 P CB 0.075 31.800 31.700 0.041 0.000 0.923 506 P HA -0.275 nan 4.420 nan 0.000 0.216 506 P C 1.585 178.892 177.300 0.012 0.000 1.167 506 P CA 2.337 65.450 63.100 0.022 0.000 0.914 506 P CB -0.456 31.263 31.700 0.033 0.000 0.793 507 S N -0.567 115.140 115.700 0.012 0.000 2.400 507 S HA -0.224 4.242 4.470 -0.007 0.000 0.232 507 S C 1.869 176.470 174.600 0.003 0.000 1.025 507 S CA 1.327 59.530 58.200 0.005 0.000 0.993 507 S CB -1.274 61.929 63.200 0.005 0.000 0.808 507 S HN 0.267 nan 8.310 nan 0.000 0.478 508 E N 0.999 121.203 120.200 0.006 0.000 2.204 508 E HA 0.005 4.351 4.350 -0.007 0.000 0.194 508 E C 1.967 178.568 176.600 0.002 0.000 0.989 508 E CA 0.954 57.357 56.400 0.005 0.000 0.824 508 E CB -0.299 29.405 29.700 0.006 0.000 0.756 508 E HN 0.549 nan 8.360 nan 0.000 0.477 509 L N 0.306 121.530 121.223 0.001 0.000 2.072 509 L HA -0.112 4.224 4.340 -0.007 0.000 0.205 509 L C 2.558 179.408 176.870 -0.033 0.000 1.079 509 L CA 0.847 55.680 54.840 -0.011 0.000 0.752 509 L CB -0.393 41.662 42.059 -0.006 0.000 0.906 509 L HN 0.109 nan 8.230 nan 0.000 0.436 510 A N 0.321 123.125 122.820 -0.027 0.000 1.851 510 A HA -0.239 4.077 4.320 -0.007 0.000 0.216 510 A C 2.513 180.079 177.584 -0.030 0.000 1.195 510 A CA 1.863 53.879 52.037 -0.034 0.000 0.622 510 A CB -1.056 17.932 19.000 -0.019 0.000 0.831 510 A HN 0.384 nan 8.150 nan 0.000 0.444 511 A N -0.612 122.199 122.820 -0.015 0.000 2.117 511 A HA 0.025 4.341 4.320 -0.007 0.000 0.224 511 A C 2.023 179.600 177.584 -0.010 0.000 1.167 511 A CA 2.228 54.260 52.037 -0.008 0.000 0.664 511 A CB -0.797 18.203 19.000 -0.001 0.000 0.811 511 A HN 1.345 nan 8.150 nan 0.000 0.470 512 A N -1.706 121.102 122.820 -0.020 0.000 2.415 512 A HA 0.413 4.729 4.320 -0.007 0.000 0.248 512 A C 0.765 178.314 177.584 -0.057 0.000 1.299 512 A CA 0.546 52.571 52.037 -0.019 0.000 0.899 512 A CB -0.480 18.520 19.000 -0.001 0.000 0.997 512 A HN 0.724 nan 8.150 nan 0.000 0.506 513 N N -1.282 117.371 118.700 -0.079 0.000 2.776 513 N HA -0.132 4.604 4.740 -0.007 0.000 0.249 513 N C -0.803 174.494 175.510 -0.355 0.000 1.111 513 N CA 0.775 53.745 53.050 -0.133 0.000 0.711 513 N CB -1.958 36.484 38.487 -0.074 0.000 1.065 513 N HN 0.483 nan 8.380 nan 0.000 0.556 514 L N -0.215 120.817 121.223 -0.319 0.000 2.334 514 L HA 0.476 4.812 4.340 -0.007 0.000 0.276 514 L C 0.670 177.414 176.870 -0.211 0.000 1.014 514 L CA -0.870 53.685 54.840 -0.474 0.000 0.815 514 L CB 1.784 43.697 42.059 -0.243 0.000 1.268 514 L HN -0.010 nan 8.230 nan 0.000 0.428 515 S N 1.887 117.550 115.700 -0.061 0.000 3.983 515 S HA 0.192 4.658 4.470 -0.007 0.000 0.194 515 S C 0.092 174.693 174.600 0.001 0.000 1.464 515 S CA -0.582 57.646 58.200 0.046 0.000 1.021 515 S CB -0.531 62.768 63.200 0.165 0.000 1.424 515 S HN 0.419 nan 8.310 nan 0.000 0.473 516 V N -1.049 118.847 119.914 -0.031 0.000 3.036 516 V HA 0.542 4.658 4.120 -0.007 0.000 0.308 516 V C -0.100 175.966 176.094 -0.047 0.000 1.070 516 V CA -0.957 61.316 62.300 -0.046 0.000 1.056 516 V CB 1.303 33.105 31.823 -0.036 0.000 1.084 516 V HN 0.256 nan 8.190 nan 0.000 0.471 517 D N 2.030 122.392 120.400 -0.064 0.000 2.317 517 D HA 0.285 4.921 4.640 -0.007 0.000 0.234 517 D C 1.238 177.546 176.300 0.014 0.000 1.112 517 D CA 0.408 54.385 54.000 -0.039 0.000 0.840 517 D CB 1.815 42.568 40.800 -0.077 0.000 1.078 517 D HN 0.943 nan 8.370 nan 0.000 0.486 518 T N -0.003 114.558 114.554 0.011 0.000 3.023 518 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 518 T C 1.692 176.408 174.700 0.026 0.000 1.093 518 T CA 0.823 62.935 62.100 0.020 0.000 1.129 518 T CB -0.129 68.743 68.868 0.008 0.000 0.899 518 T HN 0.264 nan 8.240 nan 0.000 0.491 519 T N 0.799 115.369 114.554 0.026 0.000 2.962 519 T HA 0.052 4.398 4.350 -0.007 0.000 0.270 519 T C 0.180 174.902 174.700 0.037 0.000 1.088 519 T CA 0.228 62.340 62.100 0.021 0.000 1.127 519 T CB -0.596 68.280 68.868 0.013 0.000 0.883 519 T HN 0.589 nan 8.240 nan 0.000 0.493 520 Y N 3.201 123.458 120.300 -0.071 0.000 2.544 520 Y HA 0.225 4.772 4.550 -0.006 0.000 0.330 520 Y C 0.317 176.171 175.900 -0.076 0.000 1.136 520 Y CA -0.719 57.330 58.100 -0.084 0.000 1.417 520 Y CB 0.172 38.571 38.460 -0.102 0.000 1.229 520 Y HN -0.074 nan 8.280 nan 0.000 0.532 521 R N 8.096 128.189 120.500 -0.678 0.000 2.229 521 R HA 0.322 4.658 4.340 -0.007 0.000 0.332 521 R C -2.448 173.229 176.300 -1.039 0.000 0.989 521 R CA -1.871 53.858 56.100 -0.619 0.000 0.842 521 R CB 0.674 30.769 30.300 -0.342 0.000 1.119 521 R HN 0.520 nan 8.270 nan 0.000 0.456 522 P HA -0.010 nan 4.420 nan 0.000 0.269 522 P C 0.124 177.203 177.300 -0.368 0.000 1.209 522 P CA -0.128 62.691 63.100 -0.469 0.000 0.776 522 P CB 0.677 32.313 31.700 -0.107 0.000 0.876 523 H N 1.274 120.322 119.070 -0.037 0.000 2.372 523 H HA 0.133 4.685 4.556 -0.007 0.000 0.301 523 H C 0.708 176.029 175.328 -0.011 0.000 1.065 523 H CA 1.217 57.251 56.048 -0.023 0.000 1.364 523 H CB 0.182 29.944 29.762 0.000 0.000 1.406 523 H HN 0.294 nan 8.280 nan 0.000 0.521 524 I N 3.865 124.515 120.570 0.133 0.000 2.390 524 I HA 0.192 4.358 4.170 -0.007 0.000 0.283 524 I C -2.273 173.886 176.117 0.071 0.000 1.016 524 I CA -1.954 59.399 61.300 0.089 0.000 1.151 524 I CB 2.244 40.304 38.000 0.099 0.000 1.293 524 I HN -0.087 nan 8.210 nan 0.000 0.458 525 P HA 0.132 nan 4.420 nan 0.000 0.275 525 P C 1.140 178.490 177.300 0.085 0.000 1.266 525 P CA -0.317 62.810 63.100 0.045 0.000 0.793 525 P CB 1.405 33.116 31.700 0.018 0.000 1.074 526 V N 0.564 120.542 119.914 0.108 0.000 2.252 526 V HA -0.276 3.840 4.120 -0.007 0.000 0.249 526 V C 2.663 178.838 176.094 0.135 0.000 1.056 526 V CA 3.196 65.603 62.300 0.178 0.000 1.022 526 V CB -2.006 29.943 31.823 0.211 0.000 0.641 526 V HN 0.747 nan 8.190 nan 0.000 0.445 527 S N -0.627 115.124 115.700 0.084 0.000 2.465 527 S HA -0.169 4.297 4.470 -0.007 0.000 0.241 527 S C 1.567 176.203 174.600 0.060 0.000 1.000 527 S CA 1.027 59.261 58.200 0.057 0.000 0.964 527 S CB -0.354 62.867 63.200 0.035 0.000 0.763 527 S HN 0.523 nan 8.310 nan 0.000 0.512 528 K N 0.760 121.204 120.400 0.072 0.000 2.437 528 K HA 0.369 4.685 4.320 -0.007 0.000 0.198 528 K C -0.286 176.370 176.600 0.093 0.000 1.024 528 K CA -0.005 56.323 56.287 0.068 0.000 1.148 528 K CB -0.056 32.479 32.500 0.058 0.000 0.860 528 K HN 0.461 nan 8.250 nan 0.000 0.515 529 L N 1.333 122.628 121.223 0.120 0.000 2.287 529 L HA 0.319 4.655 4.340 -0.007 0.000 0.287 529 L C -0.103 176.847 176.870 0.133 0.000 1.022 529 L CA -0.766 54.169 54.840 0.160 0.000 0.814 529 L CB 1.576 43.778 42.059 0.237 0.000 1.217 529 L HN -0.053 nan 8.230 nan 0.000 0.420 530 A N 4.890 127.788 122.820 0.129 0.000 2.409 530 A HA 0.515 4.831 4.320 -0.007 0.000 0.267 530 A C -0.174 177.484 177.584 0.124 0.000 1.127 530 A CA -0.467 51.633 52.037 0.105 0.000 0.795 530 A CB -0.094 18.961 19.000 0.092 0.000 1.061 530 A HN 0.545 nan 8.150 nan 0.000 0.502 531 I N 1.789 122.410 120.570 0.085 0.000 2.634 531 I HA 0.204 4.370 4.170 -0.007 0.000 0.284 531 I C 1.360 177.518 176.117 0.069 0.000 1.124 531 I CA 0.740 62.083 61.300 0.072 0.000 1.417 531 I CB 0.603 38.619 38.000 0.027 0.000 1.396 531 I HN 0.773 nan 8.210 nan 0.000 0.571 532 S N 2.216 117.950 115.700 0.056 0.000 3.484 532 S HA -0.186 4.280 4.470 -0.007 0.000 0.384 532 S C 0.375 175.035 174.600 0.099 0.000 0.932 532 S CA 0.885 59.103 58.200 0.031 0.000 1.293 532 S CB -1.071 62.132 63.200 0.006 0.000 0.919 532 S HN 0.862 nan 8.310 nan 0.000 0.540 533 E N 0.723 121.031 120.200 0.180 0.000 2.351 533 E HA 0.527 4.873 4.350 -0.007 0.000 0.255 533 E C 0.328 177.100 176.600 0.287 0.000 1.188 533 E CA -0.362 56.161 56.400 0.205 0.000 0.940 533 E CB 1.035 30.857 29.700 0.204 0.000 1.094 533 E HN 0.365 nan 8.360 nan 0.000 0.474 534 S N 0.024 115.821 115.700 0.161 0.000 2.576 534 S HA -0.045 4.421 4.470 -0.007 0.000 0.276 534 S C 0.668 175.249 174.600 -0.032 0.000 1.339 534 S CA -0.418 57.855 58.200 0.121 0.000 1.039 534 S CB 0.241 63.460 63.200 0.033 0.000 0.902 534 S HN 0.609 nan 8.310 nan 0.000 0.516 535 Y N 3.894 124.035 120.300 -0.264 0.000 2.053 535 Y HA -0.211 4.335 4.550 -0.007 0.000 0.277 535 Y C 1.917 177.434 175.900 -0.639 0.000 1.159 535 Y CA 2.808 60.366 58.100 -0.903 0.000 1.125 535 Y CB -0.697 37.275 38.460 -0.814 0.000 0.969 535 Y HN 0.864 nan 8.280 nan 0.000 0.492 536 D N -2.033 118.001 120.400 -0.610 0.000 2.348 536 D HA -0.087 4.549 4.640 -0.007 0.000 0.216 536 D C 1.750 177.807 176.300 -0.405 0.000 0.970 536 D CA 1.286 54.914 54.000 -0.620 0.000 0.889 536 D CB -1.012 39.568 40.800 -0.367 0.000 0.912 536 D HN 0.364 nan 8.370 nan 0.000 0.524 537 T N -0.196 114.193 114.554 -0.276 0.000 2.652 537 T HA -0.221 4.125 4.350 -0.007 0.000 0.267 537 T C 1.460 176.035 174.700 -0.209 0.000 1.039 537 T CA 1.412 63.410 62.100 -0.171 0.000 1.153 537 T CB -0.710 68.121 68.868 -0.061 0.000 0.863 537 T HN 0.277 nan 8.240 nan 0.000 0.428 538 Y N 1.763 121.813 120.300 -0.415 0.000 2.165 538 Y HA -0.148 4.397 4.550 -0.007 0.000 0.286 538 Y C 2.075 177.726 175.900 -0.415 0.000 1.155 538 Y CA 0.880 58.732 58.100 -0.413 0.000 1.164 538 Y CB -0.500 37.573 38.460 -0.645 0.000 0.978 538 Y HN 0.078 nan 8.280 nan 0.000 0.513 539 I N 0.716 120.814 120.570 -0.787 0.000 2.226 539 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 539 I C 2.114 177.957 176.117 -0.458 0.000 1.100 539 I CA 1.422 62.279 61.300 -0.737 0.000 1.374 539 I CB -1.382 36.149 38.000 -0.782 0.000 1.057 539 I HN 0.358 nan 8.210 nan 0.000 0.413 540 N N 1.397 119.888 118.700 -0.348 0.000 2.084 540 N HA -0.189 4.547 4.740 -0.007 0.000 0.190 540 N C 1.945 177.382 175.510 -0.122 0.000 1.030 540 N CA 1.461 54.408 53.050 -0.171 0.000 0.849 540 N CB -0.192 38.211 38.487 -0.140 0.000 1.012 540 N HN 0.476 nan 8.380 nan 0.000 0.423 541 R N 0.022 120.417 120.500 -0.175 0.000 2.081 541 R HA 0.066 4.402 4.340 -0.007 0.000 0.235 541 R C 2.081 178.278 176.300 -0.171 0.000 1.131 541 R CA 1.645 57.668 56.100 -0.128 0.000 0.960 541 R CB -0.718 29.544 30.300 -0.064 0.000 0.856 541 R HN -0.048 nan 8.270 nan 0.000 0.436 542 S N 1.104 116.624 115.700 -0.301 0.000 2.368 542 S HA -0.221 4.245 4.470 -0.007 0.000 0.226 542 S C 1.560 176.058 174.600 -0.170 0.000 1.044 542 S CA 1.782 59.813 58.200 -0.281 0.000 1.062 542 S CB -0.537 62.398 63.200 -0.442 0.000 0.931 542 S HN 0.427 nan 8.310 nan 0.000 0.440 543 F N 2.163 121.955 119.950 -0.264 0.000 2.146 543 F HA -0.102 4.420 4.527 -0.007 0.000 0.298 543 F C 2.503 178.187 175.800 -0.194 0.000 1.096 543 F CA 1.504 59.373 58.000 -0.217 0.000 1.275 543 F CB -0.633 38.249 39.000 -0.196 0.000 1.008 543 F HN 0.053 nan 8.300 nan 0.000 0.480 544 Q N 0.505 120.167 119.800 -0.230 0.000 2.020 544 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 544 Q C 2.299 178.097 176.000 -0.337 0.000 0.982 544 Q CA 2.434 58.062 55.803 -0.292 0.000 0.838 544 Q CB -0.854 27.810 28.738 -0.124 0.000 0.899 544 Q HN 0.360 nan 8.270 nan 0.000 0.423 545 V N -0.146 119.616 119.914 -0.252 0.000 2.261 545 V HA -0.288 3.828 4.120 -0.007 0.000 0.246 545 V C 2.143 178.031 176.094 -0.344 0.000 1.047 545 V CA 2.253 64.408 62.300 -0.242 0.000 1.015 545 V CB -1.332 30.424 31.823 -0.111 0.000 0.642 545 V HN 0.404 nan 8.190 nan 0.000 0.446 546 T N -0.570 113.777 114.554 -0.345 0.000 2.737 546 T HA -0.274 4.072 4.350 -0.007 0.000 0.269 546 T C 1.933 176.354 174.700 -0.465 0.000 1.040 546 T CA 1.782 63.644 62.100 -0.397 0.000 1.142 546 T CB -0.236 68.410 68.868 -0.369 0.000 0.861 546 T HN 0.417 nan 8.240 nan 0.000 0.456 547 K N 0.636 120.715 120.400 -0.536 0.000 2.025 547 K HA -0.098 4.218 4.320 -0.007 0.000 0.207 547 K C 2.406 178.779 176.600 -0.377 0.000 1.049 547 K CA 1.147 57.126 56.287 -0.514 0.000 0.933 547 K CB 0.015 32.107 32.500 -0.680 0.000 0.714 547 K HN 0.402 nan 8.250 nan 0.000 0.438 548 E N 0.435 120.374 120.200 -0.435 0.000 2.204 548 E HA -0.161 4.186 4.350 -0.007 0.000 0.194 548 E C 2.085 178.434 176.600 -0.419 0.000 0.989 548 E CA 0.813 56.922 56.400 -0.485 0.000 0.824 548 E CB -0.058 29.115 29.700 -0.879 0.000 0.756 548 E HN 0.397 nan 8.360 nan 0.000 0.477 549 I N 0.935 121.249 120.570 -0.426 0.000 2.233 549 I HA -0.218 3.948 4.170 -0.007 0.000 0.243 549 I C 2.439 178.444 176.117 -0.188 0.000 1.093 549 I CA 0.820 61.903 61.300 -0.360 0.000 1.380 549 I CB -0.128 37.484 38.000 -0.647 0.000 1.067 549 I HN 0.005 nan 8.210 nan 0.000 0.413 550 I N 0.433 120.876 120.570 -0.211 0.000 2.361 550 I HA -0.299 3.867 4.170 -0.007 0.000 0.251 550 I C 2.650 178.779 176.117 0.019 0.000 1.133 550 I CA 1.763 63.014 61.300 -0.083 0.000 1.413 550 I CB -0.179 37.759 38.000 -0.103 0.000 1.073 550 I HN 0.314 nan 8.210 nan 0.000 0.424 551 S N 0.305 115.993 115.700 -0.019 0.000 2.456 551 S HA -0.125 4.341 4.470 -0.007 0.000 0.224 551 S C 1.768 176.404 174.600 0.060 0.000 1.035 551 S CA 0.526 58.737 58.200 0.018 0.000 0.940 551 S CB -0.364 62.826 63.200 -0.016 0.000 0.799 551 S HN 0.637 nan 8.310 nan 0.000 0.508 552 E N -0.040 120.212 120.200 0.087 0.000 2.478 552 E HA 0.025 4.371 4.350 -0.007 0.000 0.198 552 E C 0.924 177.670 176.600 0.244 0.000 1.046 552 E CA 0.843 57.347 56.400 0.173 0.000 0.870 552 E CB -0.473 29.383 29.700 0.260 0.000 0.818 552 E HN 0.590 nan 8.360 nan 0.000 0.527 553 C N 0.309 119.744 119.300 0.226 0.000 3.183 553 C HA 0.309 4.765 4.460 -0.007 0.000 0.285 553 C C 1.926 176.970 174.990 0.090 0.000 1.313 553 C CA -0.632 58.535 59.018 0.250 0.000 1.711 553 C CB -0.410 27.449 27.740 0.199 0.000 2.135 553 C HN 0.379 nan 8.230 nan 0.000 0.651 554 K N 1.252 121.704 120.400 0.087 0.000 1.967 554 K HA -0.129 4.187 4.320 -0.007 0.000 0.212 554 K C 2.171 178.797 176.600 0.043 0.000 1.044 554 K CA 1.346 57.664 56.287 0.052 0.000 0.942 554 K CB -0.350 32.179 32.500 0.048 0.000 0.726 554 K HN 0.259 nan 8.250 nan 0.000 0.440 555 S N 0.523 116.258 115.700 0.058 0.000 2.537 555 S HA -0.075 4.391 4.470 -0.007 0.000 0.240 555 S C 0.458 175.098 174.600 0.065 0.000 0.981 555 S CA 1.265 59.496 58.200 0.053 0.000 0.948 555 S CB 0.013 63.245 63.200 0.055 0.000 0.759 555 S HN 0.155 nan 8.310 nan 0.000 0.531 556 K N 0.889 121.342 120.400 0.087 0.000 2.618 556 K HA 0.488 4.804 4.320 -0.007 0.000 0.207 556 K C 0.297 176.941 176.600 0.073 0.000 1.058 556 K CA 0.278 56.645 56.287 0.133 0.000 1.086 556 K CB 0.923 33.586 32.500 0.271 0.000 0.827 556 K HN 0.232 nan 8.250 nan 0.000 0.481 557 G N 0.483 109.288 108.800 0.008 0.000 2.612 557 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.686 557 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.686 557 G C -0.382 174.464 174.900 -0.090 0.000 1.274 557 G CA -0.742 44.340 45.100 -0.029 0.000 0.849 557 G HN 0.148 nan 8.290 nan 0.000 0.595 558 N N 0.616 119.286 118.700 -0.050 0.000 2.187 558 N HA 0.042 4.778 4.740 -0.007 0.000 0.191 558 N C 0.921 176.403 175.510 -0.047 0.000 1.057 558 N CA 0.894 53.923 53.050 -0.035 0.000 0.913 558 N CB -0.388 38.100 38.487 0.002 0.000 1.089 558 N HN 0.660 nan 8.380 nan 0.000 0.472 559 N N 0.938 119.638 118.700 0.001 0.000 2.483 559 N HA 0.134 4.870 4.740 -0.007 0.000 0.264 559 N C -0.574 174.952 175.510 0.028 0.000 1.197 559 N CA 0.298 53.360 53.050 0.020 0.000 0.927 559 N CB 0.312 38.917 38.487 0.197 0.000 1.065 559 N HN 0.273 nan 8.380 nan 0.000 0.461 560 I N 1.810 122.372 120.570 -0.013 0.000 2.404 560 I HA 0.285 4.451 4.170 -0.007 0.000 0.293 560 I C -0.406 175.787 176.117 0.126 0.000 0.992 560 I CA -0.993 60.348 61.300 0.068 0.000 1.149 560 I CB 1.532 39.546 38.000 0.024 0.000 1.315 560 I HN 0.197 nan 8.210 nan 0.000 0.446 561 L N 8.014 129.369 121.223 0.221 0.000 2.333 561 L HA 0.618 4.954 4.340 -0.007 0.000 0.280 561 L C -0.998 175.980 176.870 0.179 0.000 1.004 561 L CA -0.053 54.926 54.840 0.231 0.000 0.820 561 L CB 1.197 43.413 42.059 0.262 0.000 1.247 561 L HN 0.442 nan 8.230 nan 0.000 0.416 562 I N 5.551 126.183 120.570 0.103 0.000 2.378 562 I HA 0.408 4.574 4.170 -0.007 0.000 0.291 562 I C -0.810 175.341 176.117 0.057 0.000 0.992 562 I CA -0.754 60.597 61.300 0.084 0.000 1.154 562 I CB 1.901 39.907 38.000 0.011 0.000 1.315 562 I HN 0.283 nan 8.210 nan 0.000 0.448 563 V N 6.859 126.815 119.914 0.071 0.000 2.334 563 V HA 0.759 4.875 4.120 -0.007 0.000 0.281 563 V C 0.303 176.414 176.094 0.029 0.000 1.016 563 V CA 0.046 62.379 62.300 0.056 0.000 0.832 563 V CB 0.668 32.531 31.823 0.067 0.000 0.999 563 V HN 0.975 nan 8.190 nan 0.000 0.439 564 A N 4.202 127.028 122.820 0.010 0.000 3.069 564 A HA 0.680 4.996 4.320 -0.007 0.000 0.173 564 A C -0.294 177.189 177.584 -0.168 0.000 0.939 564 A CA -0.299 51.691 52.037 -0.080 0.000 1.472 564 A CB 0.926 19.984 19.000 0.096 0.000 2.157 564 A HN 0.671 nan 8.150 nan 0.000 0.821 565 H N -1.641 117.556 119.070 0.213 0.000 2.797 565 H HA 0.605 5.157 4.556 -0.006 0.000 0.362 565 H C 1.256 176.672 175.328 0.148 0.000 1.183 565 H CA -0.144 56.046 56.048 0.236 0.000 1.197 565 H CB 1.861 31.760 29.762 0.228 0.000 1.835 565 H HN 0.681 nan 8.280 nan 0.000 0.567 566 A N 0.988 123.942 122.820 0.224 0.000 1.884 566 A HA -0.266 4.050 4.320 -0.007 0.000 0.219 566 A C 2.360 180.021 177.584 0.129 0.000 1.197 566 A CA 2.906 54.991 52.037 0.081 0.000 0.637 566 A CB -1.115 17.865 19.000 -0.033 0.000 0.827 566 A HN 0.753 nan 8.150 nan 0.000 0.450 567 S N -0.469 115.384 115.700 0.255 0.000 2.419 567 S HA -0.138 4.329 4.470 -0.007 0.000 0.235 567 S C 1.879 176.762 174.600 0.471 0.000 1.019 567 S CA 1.679 60.125 58.200 0.411 0.000 0.982 567 S CB -0.701 62.964 63.200 0.775 0.000 0.789 567 S HN 0.470 nan 8.310 nan 0.000 0.490 568 S N 1.665 117.600 115.700 0.392 0.000 2.423 568 S HA 0.134 4.600 4.470 -0.007 0.000 0.231 568 S C 1.609 176.303 174.600 0.158 0.000 1.014 568 S CA 0.795 59.172 58.200 0.296 0.000 0.965 568 S CB -0.463 62.896 63.200 0.265 0.000 0.785 568 S HN 0.314 nan 8.310 nan 0.000 0.495 569 L N 1.815 123.112 121.223 0.123 0.000 1.994 569 L HA -0.067 4.269 4.340 -0.007 0.000 0.208 569 L C 2.591 179.501 176.870 0.066 0.000 1.071 569 L CA 1.670 56.542 54.840 0.053 0.000 0.745 569 L CB -0.628 41.446 42.059 0.026 0.000 0.892 569 L HN 0.190 nan 8.230 nan 0.000 0.431 570 E N -0.578 119.692 120.200 0.116 0.000 2.006 570 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 570 E C 2.255 178.957 176.600 0.170 0.000 0.993 570 E CA 1.317 57.811 56.400 0.156 0.000 0.808 570 E CB -0.410 29.427 29.700 0.230 0.000 0.764 570 E HN 0.428 nan 8.360 nan 0.000 0.449 571 A N 1.086 124.058 122.820 0.253 0.000 1.892 571 A HA -0.241 4.075 4.320 -0.007 0.000 0.218 571 A C 2.643 180.210 177.584 -0.029 0.000 1.188 571 A CA 1.833 53.924 52.037 0.090 0.000 0.631 571 A CB -1.081 17.937 19.000 0.029 0.000 0.822 571 A HN 0.369 nan 8.150 nan 0.000 0.447 572 C N -0.944 118.346 119.300 -0.017 0.000 2.440 572 C HA -0.046 4.410 4.460 -0.007 0.000 0.278 572 C C 3.239 178.179 174.990 -0.083 0.000 1.295 572 C CA 1.679 60.652 59.018 -0.076 0.000 1.738 572 C CB -1.242 26.448 27.740 -0.083 0.000 1.987 572 C HN 0.826 nan 8.230 nan 0.000 0.492 573 T N -3.008 111.515 114.554 -0.052 0.000 3.010 573 T HA -0.101 4.245 4.350 -0.007 0.000 0.252 573 T C 1.872 176.569 174.700 -0.005 0.000 1.047 573 T CA 1.155 63.217 62.100 -0.064 0.000 1.140 573 T CB -0.971 67.865 68.868 -0.053 0.000 0.885 573 T HN 0.515 nan 8.240 nan 0.000 0.464 574 C N 2.092 121.402 119.300 0.018 0.000 2.318 574 C HA -0.221 4.235 4.460 -0.007 0.000 0.272 574 C C 2.858 177.845 174.990 -0.004 0.000 1.156 574 C CA 1.973 61.002 59.018 0.019 0.000 1.783 574 C CB -1.294 26.461 27.740 0.026 0.000 2.023 574 C HN 0.689 nan 8.230 nan 0.000 0.437 575 Q N -0.698 119.079 119.800 -0.038 0.000 2.378 575 Q HA -0.050 4.287 4.340 -0.007 0.000 0.205 575 Q C 1.937 177.955 176.000 0.031 0.000 0.954 575 Q CA 0.654 56.366 55.803 -0.152 0.000 0.901 575 Q CB -0.186 28.218 28.738 -0.556 0.000 0.981 575 Q HN 0.659 nan 8.270 nan 0.000 0.483 576 L N 0.678 122.007 121.223 0.176 0.000 2.131 576 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 576 L C 1.447 178.427 176.870 0.183 0.000 1.092 576 L CA 1.828 56.778 54.840 0.183 0.000 0.759 576 L CB 0.054 42.069 42.059 -0.074 0.000 0.903 576 L HN 0.160 nan 8.230 nan 0.000 0.435 577 Q N -1.134 118.736 119.800 0.117 0.000 2.360 577 Q HA 0.273 4.609 4.340 -0.007 0.000 0.202 577 Q C 1.290 177.329 176.000 0.066 0.000 0.915 577 Q CA 0.538 56.409 55.803 0.112 0.000 0.943 577 Q CB 0.346 29.137 28.738 0.087 0.000 1.064 577 Q HN 0.512 nan 8.270 nan 0.000 0.511 578 G N 0.694 109.516 108.800 0.037 0.000 2.162 578 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.260 578 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.260 578 G C -0.072 174.810 174.900 -0.031 0.000 0.976 578 G CA -0.097 44.997 45.100 -0.009 0.000 0.655 578 G HN 0.269 nan 8.290 nan 0.000 0.533 579 L N 1.275 122.484 121.223 -0.023 0.000 2.350 579 L HA 0.585 4.921 4.340 -0.007 0.000 0.275 579 L C 0.870 177.710 176.870 -0.052 0.000 1.099 579 L CA -0.655 54.172 54.840 -0.022 0.000 0.808 579 L CB 1.514 43.575 42.059 0.004 0.000 1.149 579 L HN 0.084 nan 8.230 nan 0.000 0.442 580 S N 2.063 117.736 115.700 -0.046 0.000 2.584 580 S HA 0.377 4.843 4.470 -0.007 0.000 0.273 580 S C -2.081 172.504 174.600 -0.025 0.000 1.311 580 S CA -0.877 57.287 58.200 -0.061 0.000 1.034 580 S CB 0.747 63.916 63.200 -0.052 0.000 0.939 580 S HN 0.422 nan 8.310 nan 0.000 0.513 581 P HA 0.183 nan 4.420 nan 0.000 0.274 581 P C -0.745 176.607 177.300 0.087 0.000 1.231 581 P CA -0.478 62.640 63.100 0.029 0.000 0.790 581 P CB 0.305 31.979 31.700 -0.042 0.000 0.951 582 Q N 1.439 121.337 119.800 0.163 0.000 2.361 582 Q HA 0.095 4.431 4.340 -0.007 0.000 0.276 582 Q C 0.658 176.751 176.000 0.156 0.000 1.022 582 Q CA -0.399 55.500 55.803 0.160 0.000 0.898 582 Q CB 0.055 28.920 28.738 0.212 0.000 1.246 582 Q HN 0.466 nan 8.270 nan 0.000 0.410 583 N N 0.247 118.994 118.700 0.079 0.000 2.340 583 N HA -0.111 4.625 4.740 -0.007 0.000 0.236 583 N C 0.457 175.861 175.510 -0.177 0.000 1.296 583 N CA 0.452 53.505 53.050 0.005 0.000 0.896 583 N CB 0.461 38.948 38.487 0.000 0.000 1.127 583 N HN 0.613 nan 8.380 nan 0.000 0.442 584 S N -1.355 114.035 115.700 -0.517 0.000 2.571 584 S HA -0.142 4.324 4.470 -0.007 0.000 0.245 584 S C 1.260 175.768 174.600 -0.153 0.000 0.976 584 S CA 0.766 58.470 58.200 -0.827 0.000 0.954 584 S CB -0.366 62.311 63.200 -0.872 0.000 0.756 584 S HN 0.719 nan 8.310 nan 0.000 0.535 585 K N 1.059 121.439 120.400 -0.034 0.000 2.190 585 K HA 0.022 4.338 4.320 -0.007 0.000 0.202 585 K C 0.906 177.566 176.600 0.098 0.000 1.045 585 K CA 0.928 57.249 56.287 0.056 0.000 0.976 585 K CB -0.020 32.500 32.500 0.033 0.000 0.849 585 K HN 0.286 nan 8.250 nan 0.000 0.468 586 D N 0.564 121.019 120.400 0.092 0.000 2.310 586 D HA -0.157 4.480 4.640 -0.007 0.000 0.212 586 D C 1.555 177.950 176.300 0.159 0.000 0.965 586 D CA 0.600 54.661 54.000 0.102 0.000 0.879 586 D CB -0.104 40.748 40.800 0.087 0.000 0.921 586 D HN 0.147 nan 8.370 nan 0.000 0.510 587 F N 1.938 121.919 119.950 0.051 0.000 2.039 587 F HA -0.190 4.333 4.527 -0.006 0.000 0.294 587 F C 2.297 178.202 175.800 0.174 0.000 1.130 587 F CA 0.984 59.059 58.000 0.126 0.000 1.189 587 F CB -0.488 38.582 39.000 0.117 0.000 0.983 587 F HN -0.247 nan 8.300 nan 0.000 0.471 588 V N 0.759 120.848 119.914 0.292 0.000 2.370 588 V HA -0.388 3.728 4.120 -0.007 0.000 0.252 588 V C 2.385 178.480 176.094 0.002 0.000 1.068 588 V CA 2.285 64.692 62.300 0.178 0.000 1.061 588 V CB -0.940 31.065 31.823 0.304 0.000 0.656 588 V HN 0.465 nan 8.190 nan 0.000 0.455 589 Q N -1.157 118.656 119.800 0.021 0.000 2.014 589 Q HA -0.286 4.050 4.340 -0.007 0.000 0.207 589 Q C 2.274 178.236 176.000 -0.063 0.000 0.993 589 Q CA 2.396 58.189 55.803 -0.017 0.000 0.850 589 Q CB -0.234 28.510 28.738 0.010 0.000 0.916 589 Q HN 0.585 nan 8.270 nan 0.000 0.417 590 M N -0.323 119.230 119.600 -0.077 0.000 2.374 590 M HA -0.124 4.352 4.480 -0.007 0.000 0.264 590 M C 1.654 177.847 176.300 -0.178 0.000 1.067 590 M CA 0.749 55.984 55.300 -0.108 0.000 1.103 590 M CB 0.341 32.895 32.600 -0.077 0.000 1.402 590 M HN 0.024 nan 8.290 nan 0.000 0.444 591 V N 0.675 120.435 119.914 -0.257 0.000 2.407 591 V HA -0.186 3.930 4.120 -0.007 0.000 0.245 591 V C 2.142 178.105 176.094 -0.219 0.000 1.041 591 V CA 1.875 64.010 62.300 -0.275 0.000 1.040 591 V CB -0.724 30.892 31.823 -0.346 0.000 0.671 591 V HN 0.572 nan 8.190 nan 0.000 0.455 592 R N 0.455 120.835 120.500 -0.200 0.000 2.323 592 R HA -0.024 4.312 4.340 -0.007 0.000 0.198 592 R C 1.854 178.058 176.300 -0.159 0.000 0.988 592 R CA 0.893 56.880 56.100 -0.188 0.000 1.041 592 R CB -0.316 29.883 30.300 -0.168 0.000 0.926 592 R HN 0.354 nan 8.270 nan 0.000 0.476 593 K N 0.868 121.184 120.400 -0.140 0.000 2.116 593 K HA 0.120 4.436 4.320 -0.007 0.000 0.203 593 K C 0.389 176.914 176.600 -0.124 0.000 1.052 593 K CA 0.517 56.736 56.287 -0.114 0.000 0.952 593 K CB 0.136 32.583 32.500 -0.089 0.000 0.729 593 K HN 0.161 nan 8.250 nan 0.000 0.446 594 I N 3.094 123.582 120.570 -0.137 0.000 2.416 594 I HA 0.097 4.263 4.170 -0.007 0.000 0.288 594 I C -2.090 173.916 176.117 -0.184 0.000 1.051 594 I CA -2.237 58.989 61.300 -0.123 0.000 1.375 594 I CB 0.987 38.931 38.000 -0.093 0.000 1.407 594 I HN 0.028 nan 8.210 nan 0.000 0.516 595 P HA 0.193 nan 4.420 nan 0.000 0.279 595 P C -1.087 176.098 177.300 -0.192 0.000 1.276 595 P CA -0.449 62.512 63.100 -0.232 0.000 0.801 595 P CB 0.355 31.975 31.700 -0.132 0.000 1.127 596 Y N 0.020 120.251 120.300 -0.115 0.000 2.480 596 Y HA 0.052 4.598 4.550 -0.007 0.000 0.338 596 Y C 1.555 177.422 175.900 -0.055 0.000 1.220 596 Y CA -0.118 57.907 58.100 -0.126 0.000 1.430 596 Y CB -0.280 38.133 38.460 -0.079 0.000 1.311 596 Y HN 0.163 nan 8.280 nan 0.000 0.575 597 L N 0.783 122.089 121.223 0.139 0.000 4.312 597 L HA -0.223 4.113 4.340 -0.007 0.000 0.427 597 L C 0.972 177.937 176.870 0.159 0.000 1.149 597 L CA 1.235 56.158 54.840 0.138 0.000 0.978 597 L CB -2.256 39.880 42.059 0.127 0.000 1.963 597 L HN 0.947 nan 8.230 nan 0.000 0.970 598 G N -0.370 108.489 108.800 0.099 0.000 2.287 598 G HA2 0.142 4.098 3.960 -0.007 0.000 0.235 598 G HA3 0.142 4.098 3.960 -0.007 0.000 0.235 598 G C -0.699 174.306 174.900 0.175 0.000 1.258 598 G CA 0.002 45.159 45.100 0.095 0.000 0.884 598 G HN 0.230 nan 8.290 nan 0.000 0.518 599 F N 3.006 122.964 119.950 0.014 0.000 2.573 599 F HA 0.495 5.020 4.527 -0.003 0.000 0.316 599 F C 0.186 176.018 175.800 0.053 0.000 1.148 599 F CA -0.959 57.061 58.000 0.033 0.000 0.940 599 F CB 1.367 40.374 39.000 0.011 0.000 1.214 599 F HN 0.827 nan 8.300 nan 0.000 0.448 600 C N 2.492 121.696 119.300 -0.159 0.000 3.080 600 C HA 0.986 5.442 4.460 -0.007 0.000 0.307 600 C C -0.761 174.208 174.990 -0.034 0.000 1.311 600 C CA -0.402 58.623 59.018 0.012 0.000 1.533 600 C CB 1.203 28.958 27.740 0.024 0.000 1.970 600 C HN 1.020 nan 8.230 nan 0.000 0.467 601 S N -0.147 115.636 115.700 0.138 0.000 2.569 601 S HA 0.850 5.316 4.470 -0.007 0.000 0.280 601 S C -0.990 173.671 174.600 0.100 0.000 1.111 601 S CA -0.506 57.807 58.200 0.189 0.000 0.887 601 S CB 1.021 64.540 63.200 0.532 0.000 1.095 601 S HN 1.146 nan 8.310 nan 0.000 0.476 602 C N 1.142 120.463 119.300 0.035 0.000 2.563 602 C HA 0.769 5.225 4.460 -0.007 0.000 0.314 602 C C -0.258 174.886 174.990 0.257 0.000 1.199 602 C CA -0.486 58.619 59.018 0.146 0.000 1.564 602 C CB 1.241 29.049 27.740 0.113 0.000 2.173 602 C HN 1.036 nan 8.230 nan 0.000 0.485 603 E N 1.521 121.877 120.200 0.260 0.000 2.199 603 E HA 0.363 4.709 4.350 -0.007 0.000 0.269 603 E C -0.972 175.545 176.600 -0.137 0.000 0.899 603 E CA -0.201 56.254 56.400 0.091 0.000 0.772 603 E CB 1.287 31.003 29.700 0.027 0.000 1.155 603 E HN 0.787 nan 8.360 nan 0.000 0.408 604 E N 5.223 125.046 120.200 -0.627 0.000 2.167 604 E HA 0.229 4.575 4.350 -0.007 0.000 0.284 604 E C -0.787 175.517 176.600 -0.493 0.000 1.016 604 E CA -0.697 55.090 56.400 -1.022 0.000 0.817 604 E CB 0.556 29.207 29.700 -1.748 0.000 1.080 604 E HN 0.421 nan 8.360 nan 0.000 0.397 605 L N 3.595 124.604 121.223 -0.358 0.000 2.319 605 L HA 0.643 4.979 4.340 -0.007 0.000 0.280 605 L C 0.966 177.714 176.870 -0.204 0.000 1.099 605 L CA -0.186 54.526 54.840 -0.214 0.000 0.828 605 L CB 0.541 42.519 42.059 -0.135 0.000 1.150 605 L HN 0.855 nan 8.230 nan 0.000 0.442 606 G N 3.691 112.397 108.800 -0.156 0.000 2.574 606 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.282 606 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.282 606 G C 0.066 174.868 174.900 -0.164 0.000 1.257 606 G CA 0.577 45.600 45.100 -0.129 0.000 0.956 606 G HN 0.922 nan 8.290 nan 0.000 0.560 607 E N 0.071 120.193 120.200 -0.129 0.000 3.388 607 E HA 0.424 4.770 4.350 -0.007 0.000 0.214 607 E C 1.146 177.680 176.600 -0.109 0.000 1.040 607 E CA 0.541 56.861 56.400 -0.134 0.000 1.327 607 E CB 0.353 30.000 29.700 -0.087 0.000 1.243 607 E HN 0.763 nan 8.360 nan 0.000 0.444 608 T N -2.942 111.535 114.554 -0.129 0.000 3.081 608 T HA 0.237 4.583 4.350 -0.007 0.000 0.255 608 T C 1.713 176.365 174.700 -0.080 0.000 1.113 608 T CA 0.335 62.381 62.100 -0.090 0.000 1.082 608 T CB 0.041 68.858 68.868 -0.085 0.000 0.939 608 T HN 0.463 nan 8.240 nan 0.000 0.506 609 G N 1.771 110.492 108.800 -0.133 0.000 2.176 609 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.253 609 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.253 609 G C 0.013 174.894 174.900 -0.032 0.000 0.979 609 G CA 0.014 45.079 45.100 -0.057 0.000 0.641 609 G HN 0.743 nan 8.290 nan 0.000 0.530 610 I N -0.261 120.229 120.570 -0.134 0.000 2.315 610 I HA 0.561 4.727 4.170 -0.007 0.000 0.291 610 I C 0.285 176.312 176.117 -0.149 0.000 1.006 610 I CA -0.987 60.291 61.300 -0.037 0.000 1.265 610 I CB 0.417 38.399 38.000 -0.030 0.000 1.387 610 I HN 0.029 nan 8.210 nan 0.000 0.475 611 W N 4.875 126.171 121.300 -0.007 0.000 2.516 611 W HA 0.580 5.235 4.660 -0.007 0.000 0.343 611 W C -0.133 176.381 176.519 -0.008 0.000 1.094 611 W CA -0.354 56.981 57.345 -0.016 0.000 1.250 611 W CB 1.111 30.556 29.460 -0.024 0.000 1.308 611 W HN 0.475 nan 8.180 nan 0.000 0.588 612 Q N 1.533 121.469 119.800 0.226 0.000 2.416 612 Q HA 0.518 4.854 4.340 -0.007 0.000 0.281 612 Q C -1.181 174.899 176.000 0.132 0.000 1.067 612 Q CA -1.118 54.766 55.803 0.135 0.000 0.809 612 Q CB 2.003 30.782 28.738 0.068 0.000 1.418 612 Q HN 0.445 nan 8.270 nan 0.000 0.411 613 L N 1.406 122.689 121.223 0.099 0.000 2.499 613 L HA 0.356 4.692 4.340 -0.007 0.000 0.281 613 L C -0.513 176.411 176.870 0.089 0.000 1.234 613 L CA 1.360 56.253 54.840 0.088 0.000 0.839 613 L CB 1.255 43.355 42.059 0.069 0.000 1.104 613 L HN 1.046 nan 8.230 nan 0.000 0.500 614 T N 2.255 116.869 114.554 0.101 0.000 2.942 614 T HA 0.207 4.553 4.350 -0.007 0.000 0.327 614 T C -1.128 173.648 174.700 0.127 0.000 1.360 614 T CA -0.771 61.395 62.100 0.110 0.000 1.055 614 T CB 1.005 69.949 68.868 0.126 0.000 1.261 614 T HN 0.557 nan 8.240 nan 0.000 0.485 615 D N 4.224 124.691 120.400 0.112 0.000 2.425 615 D HA 0.265 4.901 4.640 -0.007 0.000 0.247 615 D C -2.025 174.368 176.300 0.156 0.000 1.147 615 D CA -0.691 53.376 54.000 0.112 0.000 0.879 615 D CB 1.084 41.932 40.800 0.079 0.000 1.179 615 D HN 0.304 nan 8.370 nan 0.000 0.456 616 P HA 0.103 nan 4.420 nan 0.000 0.272 616 P C -1.846 175.526 177.300 0.119 0.000 1.230 616 P CA -0.945 62.296 63.100 0.235 0.000 0.788 616 P CB 0.118 31.971 31.700 0.254 0.000 0.949 617 P HA 0.120 nan 4.420 nan 0.000 0.249 617 P C -0.084 177.148 177.300 -0.114 0.000 1.229 617 P CA 0.551 63.644 63.100 -0.011 0.000 0.788 617 P CB -0.007 31.670 31.700 -0.039 0.000 1.072 618 I N -4.390 116.070 120.570 -0.184 0.000 2.865 618 I HA 0.387 4.553 4.170 -0.007 0.000 0.302 618 I C -0.323 175.696 176.117 -0.164 0.000 1.140 618 I CA -1.830 59.335 61.300 -0.225 0.000 1.021 618 I CB 1.739 39.503 38.000 -0.393 0.000 1.233 618 I HN -0.387 nan 8.210 nan 0.000 0.427 619 L N 4.080 125.230 121.223 -0.122 0.000 2.506 619 L HA 0.254 4.590 4.340 -0.007 0.000 0.281 619 L C -1.683 175.138 176.870 -0.082 0.000 1.228 619 L CA -1.207 53.587 54.840 -0.077 0.000 0.850 619 L CB -0.221 41.803 42.059 -0.059 0.000 1.110 619 L HN 0.547 nan 8.230 nan 0.000 0.496 620 P HA 0.156 nan 4.420 nan 0.000 0.274 620 P C -1.089 176.200 177.300 -0.017 0.000 1.246 620 P CA -0.548 62.539 63.100 -0.020 0.000 0.795 620 P CB 1.204 32.905 31.700 0.002 0.000 1.006 621 L N 1.191 122.414 121.223 -0.000 0.000 2.316 621 L HA 0.445 4.781 4.340 -0.007 0.000 0.280 621 L C -0.770 176.117 176.870 0.028 0.000 1.006 621 L CA 0.128 54.983 54.840 0.025 0.000 0.836 621 L CB 0.965 43.049 42.059 0.042 0.000 1.221 621 L HN 0.296 nan 8.230 nan 0.000 0.418 622 T N 4.111 118.685 114.554 0.034 0.000 2.841 622 T HA 0.753 5.099 4.350 -0.007 0.000 0.283 622 T C -1.199 173.551 174.700 0.083 0.000 1.000 622 T CA -0.364 61.739 62.100 0.004 0.000 0.977 622 T CB 1.094 69.959 68.868 -0.005 0.000 0.979 622 T HN 0.820 nan 8.240 nan 0.000 0.446 623 H N -0.409 118.679 119.070 0.030 0.000 3.042 623 H HA 0.737 5.290 4.556 -0.006 0.000 0.346 623 H C -0.055 175.289 175.328 0.026 0.000 1.294 623 H CA -1.040 55.031 56.048 0.037 0.000 1.141 623 H CB 0.629 30.432 29.762 0.069 0.000 1.872 623 H HN 0.773 nan 8.280 nan 0.000 0.541 624 G N -0.049 108.881 108.800 0.216 0.000 2.531 624 G HA2 0.580 4.537 3.960 -0.007 0.000 0.281 624 G HA3 0.580 4.537 3.960 -0.007 0.000 0.281 624 G C -2.352 172.659 174.900 0.185 0.000 1.382 624 G CA -1.584 43.584 45.100 0.112 0.000 1.045 624 G HN 0.713 nan 8.290 nan 0.000 0.533 625 P HA 0.243 nan 4.420 nan 0.000 0.285 625 P C 0.959 178.244 177.300 -0.024 0.000 1.285 625 P CA -0.129 62.979 63.100 0.013 0.000 0.854 625 P CB 1.366 33.049 31.700 -0.027 0.000 1.180 626 T N -2.880 111.621 114.554 -0.089 0.000 2.759 626 T HA 0.120 4.466 4.350 -0.007 0.000 0.269 626 T C 1.055 175.725 174.700 -0.051 0.000 1.042 626 T CA 1.120 63.168 62.100 -0.087 0.000 1.140 626 T CB -1.443 67.350 68.868 -0.125 0.000 0.864 626 T HN 0.943 nan 8.240 nan 0.000 0.455 627 G N 0.000 108.770 108.800 -0.051 0.000 5.446 627 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 627 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 627 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 627 G HN 0.000 nan 8.290 nan 0.000 0.925