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 3myd_1_A DATA FIRST_RESID 385 DATA SEQUENCE EEQAIDEVLK IEFLELALGY QLISLADMKQ GGDLLERIRG IRKKIASDYG DATA SEQUENCE FLMPQIRIRD NLQLPPTHYE IKLKGIVIGE GMVMPDKFLA MNTGFVNREI DATA SEQUENCE EGIPTKEPAF GMDALWIDAK NKEEAIIQGY TIIDPSTVIA THTSELVKKY DATA SEQUENCE AEDFITKDEV KSLLERLAKD YPTIVEESKK IPTGAIRSVL QALLHEKIPI DATA SEQUENCE KDMLTILETI TDIAPLVQND VNILTEQVRA RLSRVITNAF KSEDGRLKFL DATA SEQUENCE TFSTDSEQFL LNKLRENGTS KSLLLNVGEL QKLIEGVSEE AMKVLQKGIA DATA SEQUENCE PVILIVEPNL RKALSNQMEQ ARIDVVVLSH AELDPNSNFE ALGTIHIN 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 385 E HA 0.000 nan 4.350 nan 0.000 0.291 385 E C 0.000 176.603 176.600 0.004 0.000 1.382 385 E CA 0.000 56.402 56.400 0.004 0.000 0.976 385 E CB 0.000 29.701 29.700 0.002 0.000 0.812 386 E N -0.367 119.836 120.200 0.005 0.000 3.286 386 E HA 0.597 4.947 4.350 0.000 0.000 0.309 386 E C 0.081 176.686 176.600 0.007 0.000 1.174 386 E CA 0.880 57.283 56.400 0.006 0.000 0.984 386 E CB 0.259 29.963 29.700 0.007 0.000 1.401 386 E HN 1.771 nan 8.360 nan 0.000 0.388 387 Q N -1.054 118.750 119.800 0.006 0.000 2.093 387 Q HA 0.743 5.083 4.340 0.000 0.000 0.217 387 Q C 1.725 177.727 176.000 0.004 0.000 0.785 387 Q CA 1.216 57.023 55.803 0.006 0.000 1.038 387 Q CB 0.322 29.063 28.738 0.005 0.000 1.190 387 Q HN 1.452 nan 8.270 nan 0.000 0.468 388 A N 0.192 123.014 122.820 0.004 0.000 2.014 388 A HA 0.135 4.455 4.320 0.000 0.000 0.218 388 A C 2.059 179.646 177.584 0.005 0.000 1.163 388 A CA 1.497 53.536 52.037 0.003 0.000 0.652 388 A CB -0.179 18.822 19.000 0.002 0.000 0.808 388 A HN 0.613 nan 8.150 nan 0.000 0.449 389 I N -0.250 120.324 120.570 0.007 0.000 2.270 389 I HA -0.056 4.115 4.170 0.000 0.000 0.239 389 I C 2.775 178.900 176.117 0.014 0.000 1.080 389 I CA 1.164 62.471 61.300 0.010 0.000 1.383 389 I CB -0.818 37.188 38.000 0.011 0.000 1.097 389 I HN 0.420 nan 8.210 nan 0.000 0.420 390 D N 1.119 121.528 120.400 0.016 0.000 2.158 390 D HA -0.247 4.393 4.640 0.000 0.000 0.197 390 D C 2.126 178.436 176.300 0.017 0.000 0.995 390 D CA 1.950 55.963 54.000 0.021 0.000 0.846 390 D CB -0.810 40.004 40.800 0.023 0.000 0.941 390 D HN 0.556 nan 8.370 nan 0.000 0.456 391 E N -0.298 119.906 120.200 0.007 0.000 2.106 391 E HA 0.080 4.430 4.350 0.000 0.000 0.192 391 E C 2.421 179.021 176.600 0.001 0.000 0.984 391 E CA 1.107 57.507 56.400 -0.001 0.000 0.806 391 E CB -0.883 28.814 29.700 -0.005 0.000 0.750 391 E HN 0.538 nan 8.360 nan 0.000 0.458 392 V N 0.564 120.482 119.914 0.006 0.000 2.358 392 V HA -0.142 3.979 4.120 0.000 0.000 0.246 392 V C 2.510 178.612 176.094 0.013 0.000 1.047 392 V CA 1.708 64.012 62.300 0.007 0.000 1.035 392 V CB -0.249 31.579 31.823 0.008 0.000 0.658 392 V HN 0.566 nan 8.190 nan 0.000 0.452 393 L N -0.833 120.402 121.223 0.020 0.000 2.585 393 L HA 0.147 4.487 4.340 0.000 0.000 0.226 393 L C 1.219 178.115 176.870 0.044 0.000 1.113 393 L CA 0.110 54.969 54.840 0.030 0.000 0.876 393 L CB -0.179 41.900 42.059 0.032 0.000 1.072 393 L HN 0.160 nan 8.230 nan 0.000 0.468 394 K N 2.197 122.618 120.400 0.035 0.000 2.447 394 K HA 0.088 4.408 4.320 0.000 0.000 0.281 394 K C -0.376 176.247 176.600 0.039 0.000 1.031 394 K CA 0.052 56.365 56.287 0.043 0.000 1.019 394 K CB 0.736 33.233 32.500 -0.004 0.000 0.918 394 K HN 0.047 nan 8.250 nan 0.000 0.476 395 I N 3.168 123.798 120.570 0.100 0.000 2.566 395 I HA 0.127 4.298 4.170 0.000 0.000 0.303 395 I C -0.360 175.751 176.117 -0.011 0.000 0.983 395 I CA -0.657 60.706 61.300 0.104 0.000 1.235 395 I CB 1.186 39.302 38.000 0.194 0.000 1.386 395 I HN 0.672 nan 8.210 nan 0.000 0.494 396 E N 6.400 126.579 120.200 -0.035 0.000 2.259 396 E HA 0.412 4.762 4.350 0.000 0.000 0.281 396 E C -1.446 175.148 176.600 -0.011 0.000 1.027 396 E CA -0.212 56.080 56.400 -0.180 0.000 0.838 396 E CB 1.133 30.770 29.700 -0.104 0.000 1.066 396 E HN 0.394 nan 8.360 nan 0.000 0.401 397 F N -0.018 119.972 119.950 0.067 0.000 2.745 397 F HA 0.484 5.011 4.527 0.000 0.000 0.316 397 F C -1.528 174.339 175.800 0.111 0.000 1.155 397 F CA -1.608 56.459 58.000 0.111 0.000 0.937 397 F CB 0.474 39.517 39.000 0.072 0.000 1.361 397 F HN 0.237 nan 8.300 nan 0.000 0.472 398 L N 1.764 123.270 121.223 0.471 0.000 2.305 398 L HA 0.467 4.807 4.340 0.000 0.000 0.281 398 L C -0.382 176.714 176.870 0.377 0.000 1.085 398 L CA 0.146 55.187 54.840 0.335 0.000 0.813 398 L CB 1.065 43.288 42.059 0.273 0.000 1.157 398 L HN 0.815 nan 8.230 nan 0.000 0.436 399 E N 4.560 124.938 120.200 0.296 0.000 2.191 399 E HA 0.321 4.671 4.350 0.000 0.000 0.263 399 E C -1.683 174.988 176.600 0.119 0.000 0.881 399 E CA -0.939 55.609 56.400 0.247 0.000 0.757 399 E CB 1.620 31.537 29.700 0.362 0.000 1.147 399 E HN 0.546 nan 8.360 nan 0.000 0.414 400 L N 4.378 125.642 121.223 0.068 0.000 2.255 400 L HA 0.587 4.927 4.340 0.000 0.000 0.289 400 L C -1.034 175.871 176.870 0.058 0.000 1.046 400 L CA -0.167 54.704 54.840 0.052 0.000 0.816 400 L CB 0.974 43.033 42.059 0.001 0.000 1.197 400 L HN 0.560 nan 8.230 nan 0.000 0.427 401 A N 6.593 129.467 122.820 0.091 0.000 2.292 401 A HA 0.731 5.052 4.320 0.000 0.000 0.319 401 A C -0.931 176.723 177.584 0.116 0.000 1.206 401 A CA -0.560 51.529 52.037 0.087 0.000 0.835 401 A CB 0.454 19.505 19.000 0.085 0.000 1.164 401 A HN 0.736 nan 8.150 nan 0.000 0.505 402 L N 2.692 123.966 121.223 0.085 0.000 2.329 402 L HA 0.574 4.914 4.340 0.000 0.000 0.279 402 L C 1.068 177.993 176.870 0.092 0.000 1.014 402 L CA -0.786 54.111 54.840 0.095 0.000 0.814 402 L CB 1.813 43.892 42.059 0.034 0.000 1.257 402 L HN 0.848 nan 8.230 nan 0.000 0.424 403 G N 0.111 108.984 108.800 0.123 0.000 2.636 403 G HA2 -0.033 3.928 3.960 0.000 0.000 0.246 403 G HA3 -0.033 3.928 3.960 0.000 0.000 0.246 403 G C 0.322 175.291 174.900 0.114 0.000 1.216 403 G CA -0.047 45.128 45.100 0.124 0.000 0.854 403 G HN 0.728 nan 8.290 nan 0.000 0.572 404 Y N 0.269 120.583 120.300 0.023 0.000 2.139 404 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 404 Y C 2.862 178.765 175.900 0.005 0.000 1.179 404 Y CA 2.634 60.740 58.100 0.010 0.000 1.161 404 Y CB 0.070 38.531 38.460 0.001 0.000 0.970 404 Y HN 0.510 nan 8.280 nan 0.000 0.511 405 Q N -0.011 119.862 119.800 0.121 0.000 2.436 405 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 405 Q C 1.669 177.636 176.000 -0.055 0.000 0.965 405 Q CA 1.022 56.847 55.803 0.037 0.000 0.910 405 Q CB -0.169 28.626 28.738 0.094 0.000 0.980 405 Q HN 0.646 nan 8.270 nan 0.000 0.491 406 L N -1.093 120.104 121.223 -0.043 0.000 2.477 406 L HA 0.087 4.428 4.340 0.000 0.000 0.220 406 L C 1.618 178.433 176.870 -0.091 0.000 1.106 406 L CA 0.101 54.913 54.840 -0.047 0.000 0.851 406 L CB -0.162 41.905 42.059 0.015 0.000 0.994 406 L HN 0.193 nan 8.230 nan 0.000 0.462 407 I N 0.442 120.925 120.570 -0.145 0.000 2.264 407 I HA -0.319 3.851 4.170 0.000 0.000 0.248 407 I C 2.797 178.828 176.117 -0.143 0.000 1.111 407 I CA 1.665 62.870 61.300 -0.159 0.000 1.382 407 I CB -0.332 37.527 38.000 -0.235 0.000 1.060 407 I HN 0.347 nan 8.210 nan 0.000 0.418 408 S N 1.189 116.795 115.700 -0.157 0.000 2.440 408 S HA -0.150 4.320 4.470 0.000 0.000 0.238 408 S C 1.922 176.472 174.600 -0.083 0.000 1.010 408 S CA 1.005 59.137 58.200 -0.113 0.000 0.972 408 S CB -0.765 62.373 63.200 -0.104 0.000 0.774 408 S HN 0.488 nan 8.310 nan 0.000 0.501 409 L N 0.449 121.621 121.223 -0.084 0.000 2.291 409 L HA 0.105 4.445 4.340 0.000 0.000 0.214 409 L C 2.856 179.690 176.870 -0.060 0.000 1.120 409 L CA 0.988 55.785 54.840 -0.071 0.000 0.799 409 L CB -0.507 41.506 42.059 -0.076 0.000 0.925 409 L HN 0.526 nan 8.230 nan 0.000 0.446 410 A N -1.448 121.332 122.820 -0.065 0.000 2.220 410 A HA -0.040 4.280 4.320 0.000 0.000 0.211 410 A C 0.573 178.126 177.584 -0.051 0.000 1.176 410 A CA -0.084 51.919 52.037 -0.057 0.000 0.834 410 A CB -0.202 18.761 19.000 -0.061 0.000 0.868 410 A HN 0.257 nan 8.150 nan 0.000 0.488 411 D N -0.194 120.173 120.400 -0.054 0.000 2.352 411 D HA 0.332 4.972 4.640 0.000 0.000 0.245 411 D C 1.123 177.404 176.300 -0.033 0.000 1.224 411 D CA 0.024 53.996 54.000 -0.046 0.000 0.879 411 D CB 0.322 41.089 40.800 -0.055 0.000 1.057 411 D HN 0.241 nan 8.370 nan 0.000 0.491 412 M N 2.366 121.950 119.600 -0.027 0.000 2.296 412 M HA -0.095 4.385 4.480 0.000 0.000 0.265 412 M C 1.634 177.926 176.300 -0.013 0.000 1.064 412 M CA 1.139 56.428 55.300 -0.018 0.000 1.109 412 M CB 0.079 32.669 32.600 -0.017 0.000 1.396 412 M HN 0.265 nan 8.290 nan 0.000 0.430 413 K N -0.066 120.325 120.400 -0.016 0.000 2.283 413 K HA -0.172 4.148 4.320 0.000 0.000 0.202 413 K C 1.779 178.373 176.600 -0.010 0.000 1.048 413 K CA 0.939 57.219 56.287 -0.012 0.000 0.948 413 K CB -0.067 32.425 32.500 -0.013 0.000 0.742 413 K HN 0.290 nan 8.250 nan 0.000 0.458 414 Q N -0.859 118.932 119.800 -0.015 0.000 2.319 414 Q HA 0.078 4.419 4.340 0.000 0.000 0.202 414 Q C 0.498 176.495 176.000 -0.005 0.000 0.896 414 Q CA 0.558 56.354 55.803 -0.012 0.000 0.942 414 Q CB 0.743 29.466 28.738 -0.024 0.000 1.083 414 Q HN 0.366 nan 8.270 nan 0.000 0.510 415 G N -0.798 108.000 108.800 -0.004 0.000 2.175 415 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 415 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 415 G C 0.277 175.180 174.900 0.005 0.000 0.982 415 G CA -0.214 44.889 45.100 0.006 0.000 0.641 415 G HN 0.571 nan 8.290 nan 0.000 0.527 416 G N 0.289 109.084 108.800 -0.010 0.000 2.483 416 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 416 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 416 G C 0.473 175.364 174.900 -0.015 0.000 1.248 416 G CA 0.629 45.719 45.100 -0.017 0.000 0.838 416 G HN 0.664 nan 8.290 nan 0.000 0.566 417 D N 0.998 121.390 120.400 -0.012 0.000 2.503 417 D HA -0.026 4.614 4.640 0.000 0.000 0.218 417 D C 1.759 178.047 176.300 -0.021 0.000 1.183 417 D CA -0.606 53.388 54.000 -0.011 0.000 0.827 417 D CB -0.008 40.793 40.800 0.002 0.000 1.034 417 D HN 0.240 nan 8.370 nan 0.000 0.510 418 L N 0.560 121.764 121.223 -0.032 0.000 2.081 418 L HA -0.112 4.228 4.340 0.000 0.000 0.212 418 L C 1.841 178.685 176.870 -0.045 0.000 1.080 418 L CA 1.667 56.480 54.840 -0.044 0.000 0.754 418 L CB -0.454 41.569 42.059 -0.060 0.000 0.893 418 L HN 0.155 nan 8.230 nan 0.000 0.433 419 L N -0.527 120.671 121.223 -0.042 0.000 1.989 419 L HA -0.243 4.097 4.340 0.000 0.000 0.211 419 L C 2.671 179.520 176.870 -0.036 0.000 1.071 419 L CA 2.015 56.830 54.840 -0.042 0.000 0.749 419 L CB -0.887 41.149 42.059 -0.040 0.000 0.890 419 L HN 0.463 nan 8.230 nan 0.000 0.431 420 E N 0.156 120.338 120.200 -0.029 0.000 2.077 420 E HA -0.247 4.103 4.350 0.000 0.000 0.193 420 E C 2.259 178.845 176.600 -0.024 0.000 0.989 420 E CA 0.934 57.319 56.400 -0.025 0.000 0.800 420 E CB -0.344 29.346 29.700 -0.018 0.000 0.746 420 E HN 0.429 nan 8.360 nan 0.000 0.452 421 R N 0.211 120.698 120.500 -0.022 0.000 2.081 421 R HA -0.077 4.263 4.340 0.000 0.000 0.235 421 R C 2.437 178.721 176.300 -0.028 0.000 1.131 421 R CA 1.385 57.474 56.100 -0.019 0.000 0.960 421 R CB -0.193 30.099 30.300 -0.014 0.000 0.856 421 R HN 0.260 nan 8.270 nan 0.000 0.436 422 I N 0.570 121.118 120.570 -0.038 0.000 2.353 422 I HA -0.192 3.979 4.170 0.000 0.000 0.248 422 I C 2.881 178.972 176.117 -0.043 0.000 1.119 422 I CA 1.545 62.819 61.300 -0.044 0.000 1.417 422 I CB -1.204 36.763 38.000 -0.054 0.000 1.078 422 I HN 0.219 nan 8.210 nan 0.000 0.421 423 R N 0.973 121.447 120.500 -0.042 0.000 2.193 423 R HA 0.084 4.424 4.340 0.000 0.000 0.213 423 R C 2.198 178.472 176.300 -0.043 0.000 1.055 423 R CA 1.153 57.227 56.100 -0.044 0.000 0.995 423 R CB -1.796 28.479 30.300 -0.042 0.000 0.893 423 R HN 0.510 nan 8.270 nan 0.000 0.459 424 G N -0.277 108.501 108.800 -0.037 0.000 2.985 424 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 424 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 424 G C 1.440 176.316 174.900 -0.040 0.000 1.165 424 G CA 0.304 45.383 45.100 -0.035 0.000 0.776 424 G HN 0.469 nan 8.290 nan 0.000 0.541 425 I N 0.104 120.648 120.570 -0.044 0.000 2.202 425 I HA -0.125 4.045 4.170 0.000 0.000 0.242 425 I C 2.816 178.884 176.117 -0.081 0.000 1.091 425 I CA 0.851 62.122 61.300 -0.049 0.000 1.368 425 I CB -0.114 37.859 38.000 -0.044 0.000 1.058 425 I HN 0.121 nan 8.210 nan 0.000 0.410 426 R N 1.649 122.091 120.500 -0.097 0.000 2.133 426 R HA -0.272 4.069 4.340 0.000 0.000 0.247 426 R C 2.380 178.595 176.300 -0.142 0.000 1.151 426 R CA 2.355 58.371 56.100 -0.139 0.000 0.971 426 R CB -0.243 29.989 30.300 -0.112 0.000 0.866 426 R HN 0.309 nan 8.270 nan 0.000 0.447 427 K N 1.108 121.450 120.400 -0.097 0.000 2.116 427 K HA -0.075 4.245 4.320 0.000 0.000 0.203 427 K C 1.947 178.497 176.600 -0.084 0.000 1.052 427 K CA 1.467 57.703 56.287 -0.085 0.000 0.952 427 K CB -0.306 32.160 32.500 -0.058 0.000 0.729 427 K HN 0.162 nan 8.250 nan 0.000 0.446 428 K N 0.547 120.906 120.400 -0.069 0.000 2.057 428 K HA 0.068 4.388 4.320 0.000 0.000 0.206 428 K C 1.865 178.434 176.600 -0.052 0.000 1.050 428 K CA 1.115 57.373 56.287 -0.049 0.000 0.935 428 K CB -0.172 32.316 32.500 -0.021 0.000 0.715 428 K HN 0.293 nan 8.250 nan 0.000 0.439 429 I N 0.882 121.400 120.570 -0.087 0.000 2.315 429 I HA -0.175 3.995 4.170 0.000 0.000 0.248 429 I C 2.182 178.150 176.117 -0.249 0.000 1.117 429 I CA 1.421 62.648 61.300 -0.122 0.000 1.404 429 I CB -1.378 36.451 38.000 -0.286 0.000 1.071 429 I HN 0.215 nan 8.210 nan 0.000 0.419 430 A N 1.008 123.666 122.820 -0.269 0.000 1.877 430 A HA -0.209 4.112 4.320 0.000 0.000 0.216 430 A C 2.544 180.044 177.584 -0.139 0.000 1.186 430 A CA 2.398 54.289 52.037 -0.243 0.000 0.620 430 A CB -0.767 18.131 19.000 -0.170 0.000 0.822 430 A HN 0.541 nan 8.150 nan 0.000 0.443 431 S N -0.583 115.052 115.700 -0.108 0.000 2.414 431 S HA -0.091 4.380 4.470 0.000 0.000 0.227 431 S C 1.264 175.790 174.600 -0.124 0.000 1.022 431 S CA 1.209 59.355 58.200 -0.090 0.000 0.958 431 S CB -0.291 62.866 63.200 -0.072 0.000 0.797 431 S HN 0.463 nan 8.310 nan 0.000 0.493 432 D N 0.170 120.479 120.400 -0.151 0.000 2.213 432 D HA 0.105 4.746 4.640 0.000 0.000 0.205 432 D C 0.890 176.865 176.300 -0.542 0.000 0.961 432 D CA 1.031 54.830 54.000 -0.334 0.000 0.853 432 D CB -0.139 40.457 40.800 -0.340 0.000 0.967 432 D HN 0.577 nan 8.370 nan 0.000 0.496 433 Y N -0.961 119.287 120.300 -0.086 0.000 2.426 433 Y HA 0.322 4.872 4.550 0.000 0.000 0.249 433 Y C 1.606 177.553 175.900 0.079 0.000 1.103 433 Y CA 0.214 58.321 58.100 0.012 0.000 1.256 433 Y CB 1.073 39.591 38.460 0.097 0.000 1.208 433 Y HN -0.012 nan 8.280 nan 0.000 0.519 434 G N 1.025 109.864 108.800 0.065 0.000 2.137 434 G HA2 -0.296 3.664 3.960 0.000 0.000 0.237 434 G HA3 -0.296 3.664 3.960 0.000 0.000 0.237 434 G C -0.182 174.832 174.900 0.190 0.000 1.002 434 G CA 0.352 45.505 45.100 0.088 0.000 0.702 434 G HN 0.381 nan 8.290 nan 0.000 0.515 435 F N -1.644 118.350 119.950 0.073 0.000 2.593 435 F HA 0.856 5.383 4.527 0.000 0.000 0.320 435 F C -0.403 175.407 175.800 0.016 0.000 1.060 435 F CA -2.381 55.652 58.000 0.055 0.000 0.940 435 F CB 1.317 40.366 39.000 0.081 0.000 1.268 435 F HN -0.044 nan 8.300 nan 0.000 0.475 436 L N 4.394 125.706 121.223 0.149 0.000 2.262 436 L HA 0.450 4.791 4.340 0.000 0.000 0.288 436 L C 0.123 177.058 176.870 0.108 0.000 1.035 436 L CA -0.762 54.093 54.840 0.025 0.000 0.820 436 L CB 1.383 43.469 42.059 0.045 0.000 1.204 436 L HN 0.840 nan 8.230 nan 0.000 0.424 437 M N 3.390 122.957 119.600 -0.055 0.000 2.291 437 M HA 0.637 5.117 4.480 0.000 0.000 0.324 437 M C -2.479 173.809 176.300 -0.020 0.000 1.148 437 M CA -1.669 53.564 55.300 -0.111 0.000 1.104 437 M CB 0.567 32.832 32.600 -0.557 0.000 1.483 437 M HN 0.117 nan 8.290 nan 0.000 0.467 438 P HA 0.141 nan 4.420 nan 0.000 0.272 438 P C -1.159 176.173 177.300 0.052 0.000 1.223 438 P CA -0.311 62.850 63.100 0.102 0.000 0.784 438 P CB 0.462 32.284 31.700 0.204 0.000 0.923 439 Q N 1.479 121.294 119.800 0.025 0.000 2.369 439 Q HA 0.039 4.379 4.340 0.000 0.000 0.295 439 Q C -0.555 175.441 176.000 -0.008 0.000 1.075 439 Q CA 0.871 56.665 55.803 -0.015 0.000 0.941 439 Q CB -0.271 28.446 28.738 -0.034 0.000 1.260 439 Q HN 0.320 nan 8.270 nan 0.000 0.417 440 I N 3.775 124.327 120.570 -0.029 0.000 2.371 440 I HA 0.211 4.382 4.170 0.000 0.000 0.290 440 I C 0.546 176.607 176.117 -0.095 0.000 1.028 440 I CA -0.328 60.960 61.300 -0.019 0.000 1.345 440 I CB 0.941 38.933 38.000 -0.012 0.000 1.407 440 I HN 0.496 nan 8.210 nan 0.000 0.501 441 R N 6.499 126.901 120.500 -0.164 0.000 2.357 441 R HA 0.553 4.893 4.340 0.000 0.000 0.296 441 R C -0.802 175.417 176.300 -0.135 0.000 1.052 441 R CA -0.343 55.586 56.100 -0.285 0.000 0.988 441 R CB 0.812 30.676 30.300 -0.727 0.000 1.025 441 R HN 0.532 nan 8.270 nan 0.000 0.469 442 I N 4.135 124.635 120.570 -0.116 0.000 2.382 442 I HA 0.432 4.602 4.170 0.000 0.000 0.285 442 I C 0.059 176.146 176.117 -0.050 0.000 1.007 442 I CA -0.629 60.633 61.300 -0.063 0.000 1.142 442 I CB 1.508 39.472 38.000 -0.060 0.000 1.289 442 I HN 0.458 nan 8.210 nan 0.000 0.453 443 R N 3.952 124.442 120.500 -0.017 0.000 2.832 443 R HA 0.363 4.704 4.340 0.000 0.000 0.271 443 R C -0.812 175.496 176.300 0.013 0.000 0.996 443 R CA -0.867 55.232 56.100 -0.001 0.000 0.977 443 R CB 2.250 32.565 30.300 0.024 0.000 1.168 443 R HN 0.642 nan 8.270 nan 0.000 0.482 444 D N 0.962 121.371 120.400 0.014 0.000 2.255 444 D HA 0.045 4.685 4.640 0.000 0.000 0.249 444 D C -0.696 175.633 176.300 0.047 0.000 1.078 444 D CA -0.302 53.715 54.000 0.029 0.000 0.896 444 D CB 1.179 41.994 40.800 0.025 0.000 1.194 444 D HN 0.212 nan 8.370 nan 0.000 0.429 445 N N 2.521 121.258 118.700 0.062 0.000 2.540 445 N HA 0.151 4.891 4.740 0.000 0.000 0.275 445 N C 0.263 175.814 175.510 0.068 0.000 1.053 445 N CA -0.574 52.513 53.050 0.061 0.000 0.876 445 N CB 1.118 39.641 38.487 0.060 0.000 1.284 445 N HN 0.432 nan 8.380 nan 0.000 0.518 446 L N 1.521 122.783 121.223 0.064 0.000 2.478 446 L HA 0.064 4.404 4.340 0.000 0.000 0.223 446 L C 1.548 178.439 176.870 0.035 0.000 1.140 446 L CA 0.446 55.326 54.840 0.067 0.000 0.842 446 L CB 0.025 42.122 42.059 0.063 0.000 0.953 446 L HN 0.431 nan 8.230 nan 0.000 0.452 447 Q N 0.270 120.086 119.800 0.027 0.000 2.435 447 Q HA 0.137 4.477 4.340 0.000 0.000 0.207 447 Q C 0.750 176.751 176.000 0.002 0.000 0.956 447 Q CA 0.526 56.335 55.803 0.010 0.000 0.917 447 Q CB 0.039 28.783 28.738 0.010 0.000 0.997 447 Q HN 0.466 nan 8.270 nan 0.000 0.497 448 L N 2.147 123.382 121.223 0.019 0.000 2.417 448 L HA 0.189 4.529 4.340 0.000 0.000 0.268 448 L C -1.958 174.901 176.870 -0.018 0.000 1.158 448 L CA -1.892 52.956 54.840 0.013 0.000 0.819 448 L CB 0.001 42.098 42.059 0.064 0.000 1.112 448 L HN -0.146 nan 8.230 nan 0.000 0.458 449 P HA -0.005 nan 4.420 nan 0.000 0.265 449 P C -1.964 175.328 177.300 -0.013 0.000 1.187 449 P CA -0.789 62.210 63.100 -0.169 0.000 0.766 449 P CB 0.088 31.440 31.700 -0.579 0.000 0.820 450 P HA -0.178 nan 4.420 nan 0.000 0.217 450 P C 1.084 178.464 177.300 0.132 0.000 1.148 450 P CA 1.897 65.061 63.100 0.107 0.000 0.828 450 P CB -0.463 31.296 31.700 0.098 0.000 0.783 451 T N -6.473 108.178 114.554 0.163 0.000 3.086 451 T HA 0.060 4.410 4.350 0.000 0.000 0.250 451 T C 0.599 175.461 174.700 0.270 0.000 1.074 451 T CA -0.073 62.134 62.100 0.179 0.000 0.988 451 T CB -0.747 68.191 68.868 0.116 0.000 0.988 451 T HN 0.062 nan 8.240 nan 0.000 0.530 452 H N 1.549 120.648 119.070 0.049 0.000 2.482 452 H HA 0.564 5.120 4.556 0.000 0.000 0.344 452 H C -0.478 174.910 175.328 0.101 0.000 1.151 452 H CA -1.334 54.725 56.048 0.019 0.000 1.300 452 H CB 0.483 30.223 29.762 -0.037 0.000 1.494 452 H HN 0.509 nan 8.280 nan 0.000 0.542 453 Y N -1.596 118.772 120.300 0.112 0.000 2.602 453 Y HA 0.685 5.235 4.550 0.000 0.000 0.342 453 Y C -0.676 175.265 175.900 0.068 0.000 1.029 453 Y CA -1.291 56.854 58.100 0.075 0.000 1.080 453 Y CB 1.543 40.031 38.460 0.046 0.000 1.284 453 Y HN 0.606 nan 8.280 nan 0.000 0.485 454 E N 1.643 121.966 120.200 0.205 0.000 2.290 454 E HA 0.596 4.946 4.350 0.000 0.000 0.274 454 E C -2.109 174.566 176.600 0.126 0.000 0.889 454 E CA -0.736 55.721 56.400 0.095 0.000 0.760 454 E CB 1.945 31.681 29.700 0.060 0.000 1.206 454 E HN 0.754 nan 8.360 nan 0.000 0.419 455 I N 3.679 124.293 120.570 0.073 0.000 2.378 455 I HA 0.400 4.570 4.170 0.000 0.000 0.291 455 I C -0.301 175.813 176.117 -0.005 0.000 0.992 455 I CA -0.486 60.838 61.300 0.040 0.000 1.154 455 I CB 1.628 39.627 38.000 -0.003 0.000 1.315 455 I HN 0.290 nan 8.210 nan 0.000 0.448 456 K N 5.532 125.938 120.400 0.010 0.000 2.318 456 K HA 0.742 5.062 4.320 0.000 0.000 0.249 456 K C -1.604 174.967 176.600 -0.047 0.000 0.942 456 K CA -0.965 55.304 56.287 -0.030 0.000 0.808 456 K CB 2.718 35.218 32.500 -0.000 0.000 1.189 456 K HN 0.273 nan 8.250 nan 0.000 0.428 457 L N 2.564 123.704 121.223 -0.138 0.000 2.441 457 L HA 0.303 4.643 4.340 0.000 0.000 0.270 457 L C -0.869 175.876 176.870 -0.209 0.000 0.973 457 L CA 0.069 54.805 54.840 -0.173 0.000 0.842 457 L CB 1.070 42.954 42.059 -0.291 0.000 1.239 457 L HN 0.649 nan 8.230 nan 0.000 0.406 458 K N 4.341 124.599 120.400 -0.236 0.000 3.035 458 K HA -0.207 4.113 4.320 0.000 0.000 0.262 458 K C 0.942 177.423 176.600 -0.199 0.000 1.024 458 K CA 0.744 56.884 56.287 -0.244 0.000 0.748 458 K CB -1.871 30.512 32.500 -0.196 0.000 1.247 458 K HN 1.351 nan 8.250 nan 0.000 0.482 459 G N 0.401 109.085 108.800 -0.193 0.000 2.189 459 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 459 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 459 G C 0.167 175.014 174.900 -0.088 0.000 0.975 459 G CA 0.533 45.561 45.100 -0.120 0.000 0.644 459 G HN 0.669 nan 8.290 nan 0.000 0.537 460 I N 0.666 121.172 120.570 -0.108 0.000 2.354 460 I HA 0.646 4.816 4.170 0.000 0.000 0.292 460 I C 0.461 176.519 176.117 -0.100 0.000 0.989 460 I CA -1.200 60.045 61.300 -0.091 0.000 1.188 460 I CB 1.639 39.586 38.000 -0.089 0.000 1.342 460 I HN -0.063 nan 8.210 nan 0.000 0.457 461 V N 8.214 128.091 119.914 -0.061 0.000 2.458 461 V HA -0.053 4.067 4.120 0.000 0.000 0.287 461 V C 1.196 177.250 176.094 -0.068 0.000 1.009 461 V CA 0.735 63.006 62.300 -0.049 0.000 1.091 461 V CB 0.205 32.017 31.823 -0.018 0.000 0.960 461 V HN 0.830 nan 8.190 nan 0.000 0.476 462 I N 1.924 122.432 120.570 -0.103 0.000 4.181 462 I HA 0.693 4.863 4.170 0.000 0.000 0.331 462 I C 0.801 176.918 176.117 -0.000 0.000 1.312 462 I CA 0.278 61.509 61.300 -0.116 0.000 1.146 462 I CB 0.708 38.434 38.000 -0.458 0.000 1.074 462 I HN 0.603 nan 8.210 nan 0.000 0.402 463 G N 1.728 110.517 108.800 -0.019 0.000 2.703 463 G HA2 0.614 4.574 3.960 0.000 0.000 0.294 463 G HA3 0.614 4.574 3.960 0.000 0.000 0.294 463 G C -1.893 172.996 174.900 -0.019 0.000 1.451 463 G CA -0.465 44.635 45.100 -0.001 0.000 0.869 463 G HN 0.349 nan 8.290 nan 0.000 0.516 464 E N -0.253 119.942 120.200 -0.008 0.000 2.407 464 E HA 0.767 5.118 4.350 0.000 0.000 0.279 464 E C -0.310 176.115 176.600 -0.291 0.000 1.012 464 E CA -0.867 55.428 56.400 -0.176 0.000 0.800 464 E CB 1.989 31.623 29.700 -0.109 0.000 1.276 464 E HN 1.395 nan 8.360 nan 0.000 0.452 465 G N 0.395 108.631 108.800 -0.940 0.000 2.570 465 G HA2 0.598 4.558 3.960 0.000 0.000 0.310 465 G HA3 0.598 4.558 3.960 0.000 0.000 0.310 465 G C -1.477 172.875 174.900 -0.913 0.000 1.266 465 G CA -0.342 44.282 45.100 -0.792 0.000 0.825 465 G HN 0.726 nan 8.290 nan 0.000 0.483 466 M N -0.668 118.722 119.600 -0.350 0.000 2.520 466 M HA 0.799 5.279 4.480 0.000 0.000 0.280 466 M C -0.968 175.453 176.300 0.201 0.000 1.232 466 M CA -1.049 54.164 55.300 -0.144 0.000 0.892 466 M CB 1.676 33.954 32.600 -0.538 0.000 1.728 466 M HN 1.523 nan 8.290 nan 0.000 0.475 467 V N -0.072 119.936 119.914 0.158 0.000 3.040 467 V HA 0.716 4.836 4.120 0.000 0.000 0.312 467 V C -0.650 175.214 176.094 -0.384 0.000 1.115 467 V CA -1.040 61.292 62.300 0.054 0.000 0.998 467 V CB 2.343 34.259 31.823 0.155 0.000 1.042 467 V HN 1.057 nan 8.190 nan 0.000 0.433 468 M N 3.859 122.800 119.600 -1.099 0.000 2.151 468 M HA 0.334 4.814 4.480 0.000 0.000 0.349 468 M C -1.644 174.298 176.300 -0.596 0.000 1.284 468 M CA -1.561 53.200 55.300 -0.899 0.000 1.173 468 M CB 1.519 33.379 32.600 -1.233 0.000 1.469 468 M HN 0.551 nan 8.290 nan 0.000 0.439 469 P HA -0.153 nan 4.420 nan 0.000 0.222 469 P C 0.197 177.341 177.300 -0.260 0.000 1.147 469 P CA 1.401 64.359 63.100 -0.237 0.000 0.790 469 P CB -0.074 31.538 31.700 -0.146 0.000 0.780 470 D N -1.858 118.392 120.400 -0.250 0.000 2.388 470 D HA 0.101 4.742 4.640 0.000 0.000 0.221 470 D C 0.556 176.731 176.300 -0.209 0.000 1.133 470 D CA -0.117 53.767 54.000 -0.194 0.000 0.831 470 D CB 0.144 40.883 40.800 -0.103 0.000 0.962 470 D HN 0.033 nan 8.370 nan 0.000 0.502 471 K N -0.403 119.795 120.400 -0.336 0.000 2.208 471 K HA 0.590 4.910 4.320 0.000 0.000 0.241 471 K C -0.840 175.547 176.600 -0.354 0.000 1.087 471 K CA -0.689 55.498 56.287 -0.166 0.000 0.883 471 K CB 1.027 33.494 32.500 -0.056 0.000 1.360 471 K HN -0.063 nan 8.250 nan 0.000 0.496 472 F N 0.206 120.372 119.950 0.359 0.000 2.588 472 F HA 0.424 4.952 4.527 0.000 0.000 0.314 472 F C -0.480 175.510 175.800 0.317 0.000 1.069 472 F CA -1.029 57.174 58.000 0.339 0.000 0.931 472 F CB 1.360 40.452 39.000 0.152 0.000 1.260 472 F HN 0.128 nan 8.300 nan 0.000 0.465 473 L N 2.477 123.822 121.223 0.205 0.000 2.295 473 L HA 0.857 5.197 4.340 0.000 0.000 0.285 473 L C -0.597 176.242 176.870 -0.052 0.000 1.035 473 L CA -0.302 54.395 54.840 -0.239 0.000 0.806 473 L CB 1.056 42.779 42.059 -0.559 0.000 1.214 473 L HN 0.706 nan 8.230 nan 0.000 0.426 474 A N 6.464 129.235 122.820 -0.081 0.000 2.355 474 A HA 0.879 5.199 4.320 0.000 0.000 0.317 474 A C -0.844 176.809 177.584 0.116 0.000 1.094 474 A CA -0.600 51.444 52.037 0.012 0.000 0.764 474 A CB 1.088 19.992 19.000 -0.159 0.000 1.230 474 A HN 0.720 nan 8.150 nan 0.000 0.448 475 M N 1.884 121.642 119.600 0.264 0.000 2.501 475 M HA 0.300 4.781 4.480 0.000 0.000 0.293 475 M C -0.702 175.688 176.300 0.150 0.000 1.192 475 M CA -0.822 54.593 55.300 0.192 0.000 0.886 475 M CB 2.194 34.835 32.600 0.069 0.000 1.710 475 M HN 0.747 nan 8.290 nan 0.000 0.457 476 N N 1.705 120.409 118.700 0.007 0.000 2.406 476 N HA 0.145 4.885 4.740 0.000 0.000 0.251 476 N C 0.125 175.582 175.510 -0.089 0.000 1.069 476 N CA 0.187 53.136 53.050 -0.169 0.000 0.947 476 N CB 0.829 39.199 38.487 -0.195 0.000 1.111 476 N HN 0.746 nan 8.380 nan 0.000 0.497 477 T N 0.257 114.776 114.554 -0.058 0.000 3.214 477 T HA 0.346 4.696 4.350 0.000 0.000 0.264 477 T C 0.960 175.598 174.700 -0.105 0.000 1.012 477 T CA 0.038 62.121 62.100 -0.028 0.000 0.901 477 T CB -0.320 68.583 68.868 0.059 0.000 1.070 477 T HN 0.541 nan 8.240 nan 0.000 0.561 478 G N 0.801 109.470 108.800 -0.219 0.000 2.138 478 G HA2 -0.169 3.791 3.960 0.000 0.000 0.193 478 G HA3 -0.169 3.791 3.960 0.000 0.000 0.193 478 G C 0.046 174.504 174.900 -0.736 0.000 0.998 478 G CA -0.113 44.710 45.100 -0.462 0.000 0.668 478 G HN 0.527 nan 8.290 nan 0.000 0.516 479 F N -0.107 119.767 119.950 -0.128 0.000 2.838 479 F HA 0.390 4.917 4.527 0.000 0.000 0.329 479 F C 1.146 176.857 175.800 -0.147 0.000 1.116 479 F CA -0.619 57.313 58.000 -0.112 0.000 1.155 479 F CB 0.980 39.931 39.000 -0.082 0.000 1.106 479 F HN 0.054 nan 8.300 nan 0.000 0.538 480 V N 1.850 121.691 119.914 -0.122 0.000 2.599 480 V HA -0.074 4.046 4.120 0.000 0.000 0.300 480 V C 0.940 176.973 176.094 -0.102 0.000 1.034 480 V CA 0.439 62.598 62.300 -0.234 0.000 1.115 480 V CB 0.747 32.264 31.823 -0.509 0.000 0.934 480 V HN 0.347 nan 8.190 nan 0.000 0.485 481 N N 4.520 123.195 118.700 -0.042 0.000 2.202 481 N HA 0.020 4.760 4.740 0.000 0.000 0.191 481 N C 0.922 176.437 175.510 0.008 0.000 1.054 481 N CA 0.716 53.765 53.050 -0.001 0.000 0.877 481 N CB 0.142 38.644 38.487 0.026 0.000 1.057 481 N HN 0.665 nan 8.380 nan 0.000 0.456 482 R N 0.882 121.411 120.500 0.049 0.000 2.445 482 R HA 0.219 4.559 4.340 0.000 0.000 0.308 482 R C -0.973 175.415 176.300 0.146 0.000 0.961 482 R CA -0.411 55.732 56.100 0.071 0.000 0.862 482 R CB 0.829 31.169 30.300 0.066 0.000 1.144 482 R HN 0.319 nan 8.270 nan 0.000 0.447 483 E N 3.868 124.150 120.200 0.136 0.000 2.413 483 E HA 0.030 4.380 4.350 0.000 0.000 0.263 483 E C 0.294 177.004 176.600 0.183 0.000 1.015 483 E CA 0.168 56.703 56.400 0.224 0.000 0.916 483 E CB 0.719 30.502 29.700 0.138 0.000 0.947 483 E HN 0.476 nan 8.360 nan 0.000 0.440 484 I N -1.234 119.431 120.570 0.159 0.000 2.947 484 I HA 0.419 4.589 4.170 0.000 0.000 0.314 484 I C -0.201 175.904 176.117 -0.020 0.000 1.028 484 I CA -1.043 60.255 61.300 -0.004 0.000 1.077 484 I CB 1.288 39.185 38.000 -0.172 0.000 1.274 484 I HN 0.310 nan 8.210 nan 0.000 0.485 485 E N 1.176 121.363 120.200 -0.023 0.000 2.331 485 E HA 0.634 4.984 4.350 0.000 0.000 0.272 485 E C -0.063 176.531 176.600 -0.012 0.000 1.036 485 E CA -0.345 56.053 56.400 -0.003 0.000 0.864 485 E CB 1.560 31.265 29.700 0.007 0.000 1.035 485 E HN 0.925 nan 8.360 nan 0.000 0.408 486 G N 1.406 110.216 108.800 0.016 0.000 2.341 486 G HA2 0.303 4.264 3.960 0.000 0.000 0.299 486 G HA3 0.303 4.264 3.960 0.000 0.000 0.299 486 G C -1.410 173.535 174.900 0.075 0.000 1.274 486 G CA -1.029 44.099 45.100 0.046 0.000 0.853 486 G HN 0.389 nan 8.290 nan 0.000 0.493 487 I N 2.336 122.984 120.570 0.130 0.000 2.312 487 I HA 0.309 4.479 4.170 0.000 0.000 0.291 487 I C -2.095 174.102 176.117 0.133 0.000 1.031 487 I CA -1.718 59.671 61.300 0.149 0.000 1.293 487 I CB 1.887 40.014 38.000 0.213 0.000 1.403 487 I HN 0.087 nan 8.210 nan 0.000 0.484 488 P HA 0.220 nan 4.420 nan 0.000 0.275 488 P C -0.370 176.969 177.300 0.066 0.000 1.228 488 P CA -0.189 62.943 63.100 0.054 0.000 0.786 488 P CB 1.105 32.833 31.700 0.046 0.000 0.927 489 T N 1.080 115.642 114.554 0.013 0.000 2.769 489 T HA 0.467 4.817 4.350 0.000 0.000 0.306 489 T C -1.647 173.038 174.700 -0.025 0.000 1.400 489 T CA -0.768 61.343 62.100 0.018 0.000 1.007 489 T CB 0.744 69.637 68.868 0.042 0.000 1.392 489 T HN -0.021 nan 8.240 nan 0.000 0.500 490 K N 2.802 123.197 120.400 -0.008 0.000 2.263 490 K HA 0.373 4.693 4.320 0.000 0.000 0.272 490 K C -0.142 176.434 176.600 -0.040 0.000 1.033 490 K CA -0.714 55.562 56.287 -0.018 0.000 0.884 490 K CB 1.222 33.722 32.500 -0.000 0.000 1.107 490 K HN 0.504 nan 8.250 nan 0.000 0.460 491 E N 5.805 125.967 120.200 -0.063 0.000 2.452 491 E HA -0.036 4.314 4.350 0.000 0.000 0.261 491 E C -1.620 174.933 176.600 -0.078 0.000 0.987 491 E CA -0.948 55.407 56.400 -0.075 0.000 0.926 491 E CB 0.849 30.518 29.700 -0.052 0.000 0.934 491 E HN 0.315 nan 8.360 nan 0.000 0.452 492 P HA -0.017 nan 4.420 nan 0.000 0.227 492 P C 0.866 177.862 177.300 -0.507 0.000 1.161 492 P CA 0.978 63.870 63.100 -0.348 0.000 0.788 492 P CB 0.206 31.608 31.700 -0.497 0.000 0.822 493 A N -0.814 121.776 122.820 -0.384 0.000 1.929 493 A HA -0.012 4.308 4.320 0.000 0.000 0.216 493 A C 1.458 178.651 177.584 -0.651 0.000 1.176 493 A CA 1.239 52.977 52.037 -0.497 0.000 0.628 493 A CB -1.067 17.640 19.000 -0.488 0.000 0.816 493 A HN 0.166 nan 8.150 nan 0.000 0.444 494 F N -2.485 117.451 119.950 -0.024 0.000 2.871 494 F HA 0.403 4.930 4.527 0.000 0.000 0.344 494 F C 1.539 177.331 175.800 -0.014 0.000 1.078 494 F CA 0.220 58.219 58.000 -0.001 0.000 1.149 494 F CB 0.541 39.547 39.000 0.010 0.000 1.087 494 F HN 0.321 nan 8.300 nan 0.000 0.557 495 G N 1.384 110.246 108.800 0.103 0.000 2.147 495 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 495 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 495 G C 0.225 175.158 174.900 0.055 0.000 1.005 495 G CA -0.063 45.069 45.100 0.054 0.000 0.713 495 G HN 0.227 nan 8.290 nan 0.000 0.515 496 M N 0.948 120.593 119.600 0.075 0.000 2.241 496 M HA 0.267 4.747 4.480 0.000 0.000 0.335 496 M C 0.242 176.546 176.300 0.006 0.000 1.122 496 M CA -0.479 54.844 55.300 0.038 0.000 1.164 496 M CB 0.336 32.961 32.600 0.041 0.000 1.459 496 M HN 0.059 nan 8.290 nan 0.000 0.461 497 D N 1.724 122.123 120.400 -0.002 0.000 2.443 497 D HA 0.403 5.044 4.640 0.000 0.000 0.239 497 D C -0.566 175.721 176.300 -0.022 0.000 1.136 497 D CA 0.501 54.495 54.000 -0.010 0.000 0.879 497 D CB 0.768 41.568 40.800 0.000 0.000 1.195 497 D HN 0.668 nan 8.370 nan 0.000 0.443 498 A N 1.550 124.339 122.820 -0.051 0.000 2.581 498 A HA 0.682 5.002 4.320 0.000 0.000 0.290 498 A C -1.602 175.914 177.584 -0.114 0.000 1.119 498 A CA -0.720 51.262 52.037 -0.092 0.000 0.670 498 A CB 1.079 19.956 19.000 -0.204 0.000 1.280 498 A HN 0.411 nan 8.150 nan 0.000 0.425 499 L N 0.039 121.180 121.223 -0.138 0.000 2.385 499 L HA 0.451 4.791 4.340 0.000 0.000 0.273 499 L C -1.217 175.566 176.870 -0.146 0.000 0.990 499 L CA -0.154 54.627 54.840 -0.099 0.000 0.821 499 L CB 1.841 43.868 42.059 -0.053 0.000 1.279 499 L HN 0.816 nan 8.230 nan 0.000 0.412 500 W N 5.217 126.531 121.300 0.023 0.000 2.304 500 W HA 0.535 5.195 4.660 0.000 0.000 0.313 500 W C 0.123 176.657 176.519 0.024 0.000 1.323 500 W CA -0.343 57.018 57.345 0.028 0.000 1.223 500 W CB 0.920 30.392 29.460 0.020 0.000 1.237 500 W HN 0.304 nan 8.180 nan 0.000 0.535 501 I N -0.151 120.629 120.570 0.350 0.000 2.865 501 I HA 0.444 4.615 4.170 0.000 0.000 0.302 501 I C -0.445 175.830 176.117 0.263 0.000 1.140 501 I CA -1.208 60.218 61.300 0.209 0.000 1.021 501 I CB 1.902 39.952 38.000 0.083 0.000 1.233 501 I HN 0.198 nan 8.210 nan 0.000 0.427 502 D N 2.792 123.299 120.400 0.178 0.000 2.362 502 D HA 0.235 4.875 4.640 0.000 0.000 0.242 502 D C 1.226 177.644 176.300 0.196 0.000 1.132 502 D CA 0.523 54.636 54.000 0.188 0.000 0.907 502 D CB 2.185 43.049 40.800 0.106 0.000 1.195 502 D HN 0.805 nan 8.370 nan 0.000 0.429 503 A N 4.412 127.386 122.820 0.257 0.000 1.940 503 A HA -0.265 4.055 4.320 0.000 0.000 0.221 503 A C 1.924 179.487 177.584 -0.036 0.000 1.190 503 A CA 2.267 54.344 52.037 0.068 0.000 0.647 503 A CB -0.607 18.480 19.000 0.145 0.000 0.821 503 A HN 0.782 nan 8.150 nan 0.000 0.457 504 K N -0.510 119.898 120.400 0.013 0.000 2.515 504 K HA -0.044 4.276 4.320 0.000 0.000 0.196 504 K C 0.841 177.430 176.600 -0.017 0.000 1.038 504 K CA 1.509 57.791 56.287 -0.007 0.000 0.967 504 K CB -0.477 32.029 32.500 0.010 0.000 0.780 504 K HN 0.639 nan 8.250 nan 0.000 0.483 505 N N 0.873 119.565 118.700 -0.014 0.000 2.392 505 N HA 0.024 4.764 4.740 0.000 0.000 0.177 505 N C 1.005 176.480 175.510 -0.058 0.000 1.066 505 N CA 0.004 53.038 53.050 -0.027 0.000 0.895 505 N CB 0.242 38.721 38.487 -0.012 0.000 0.988 505 N HN 0.180 nan 8.380 nan 0.000 0.457 506 K N 1.363 121.710 120.400 -0.088 0.000 2.032 506 K HA -0.225 4.095 4.320 0.000 0.000 0.209 506 K C 1.863 178.415 176.600 -0.081 0.000 1.048 506 K CA 1.251 57.464 56.287 -0.123 0.000 0.927 506 K CB -0.019 32.337 32.500 -0.240 0.000 0.712 506 K HN 0.258 nan 8.250 nan 0.000 0.441 507 E N 0.958 121.117 120.200 -0.068 0.000 2.038 507 E HA -0.283 4.067 4.350 0.000 0.000 0.195 507 E C 2.057 178.645 176.600 -0.019 0.000 1.000 507 E CA 1.656 58.031 56.400 -0.043 0.000 0.803 507 E CB 0.052 29.730 29.700 -0.038 0.000 0.750 507 E HN 0.213 nan 8.360 nan 0.000 0.448 508 E N 0.282 120.472 120.200 -0.017 0.000 2.106 508 E HA -0.131 4.219 4.350 0.000 0.000 0.192 508 E C 1.724 178.334 176.600 0.017 0.000 0.984 508 E CA 1.348 57.749 56.400 0.001 0.000 0.806 508 E CB -0.299 29.399 29.700 -0.003 0.000 0.750 508 E HN 0.358 nan 8.360 nan 0.000 0.458 509 A N 0.727 123.533 122.820 -0.022 0.000 1.883 509 A HA -0.178 4.142 4.320 0.000 0.000 0.217 509 A C 2.337 179.998 177.584 0.129 0.000 1.186 509 A CA 1.660 53.680 52.037 -0.028 0.000 0.624 509 A CB -0.770 18.135 19.000 -0.158 0.000 0.822 509 A HN 0.386 nan 8.150 nan 0.000 0.444 510 I N -0.558 120.050 120.570 0.063 0.000 2.286 510 I HA -0.248 3.922 4.170 0.000 0.000 0.248 510 I C 2.225 178.381 176.117 0.066 0.000 1.115 510 I CA 1.238 62.577 61.300 0.066 0.000 1.392 510 I CB -0.274 37.735 38.000 0.015 0.000 1.065 510 I HN 0.304 nan 8.210 nan 0.000 0.418 511 I N 0.211 120.812 120.570 0.053 0.000 2.361 511 I HA -0.275 3.895 4.170 0.000 0.000 0.251 511 I C 2.013 178.171 176.117 0.069 0.000 1.133 511 I CA 1.096 62.423 61.300 0.045 0.000 1.413 511 I CB -0.236 37.783 38.000 0.031 0.000 1.073 511 I HN 0.287 nan 8.210 nan 0.000 0.424 512 Q N 0.436 120.310 119.800 0.123 0.000 2.365 512 Q HA 0.136 4.476 4.340 0.000 0.000 0.203 512 Q C 1.459 177.530 176.000 0.118 0.000 0.929 512 Q CA 0.746 56.641 55.803 0.153 0.000 0.948 512 Q CB 0.348 29.239 28.738 0.256 0.000 1.043 512 Q HN 0.601 nan 8.270 nan 0.000 0.505 513 G N 0.288 109.152 108.800 0.106 0.000 2.136 513 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 513 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 513 G C -0.268 174.652 174.900 0.033 0.000 0.989 513 G CA -0.160 44.972 45.100 0.053 0.000 0.682 513 G HN 0.293 nan 8.290 nan 0.000 0.522 514 Y N 0.785 121.107 120.300 0.037 0.000 2.357 514 Y HA 0.494 5.044 4.550 0.000 0.000 0.340 514 Y C 1.492 177.410 175.900 0.029 0.000 1.260 514 Y CA 0.698 58.819 58.100 0.034 0.000 1.425 514 Y CB 0.872 39.343 38.460 0.020 0.000 1.326 514 Y HN 0.069 nan 8.280 nan 0.000 0.580 515 T N 3.822 118.493 114.554 0.195 0.000 2.837 515 T HA 0.464 4.814 4.350 0.000 0.000 0.285 515 T C -0.745 174.034 174.700 0.132 0.000 0.984 515 T CA -0.375 61.801 62.100 0.127 0.000 1.049 515 T CB 0.374 69.296 68.868 0.091 0.000 0.947 515 T HN 0.178 nan 8.240 nan 0.000 0.472 516 I N 3.655 124.282 120.570 0.096 0.000 2.404 516 I HA 0.501 4.671 4.170 0.000 0.000 0.293 516 I C -0.558 175.628 176.117 0.114 0.000 0.992 516 I CA -0.572 60.786 61.300 0.096 0.000 1.149 516 I CB 1.386 39.418 38.000 0.053 0.000 1.315 516 I HN 0.515 nan 8.210 nan 0.000 0.446 517 I N 5.637 126.290 120.570 0.138 0.000 2.545 517 I HA 0.376 4.547 4.170 0.000 0.000 0.292 517 I C -0.729 175.525 176.117 0.227 0.000 1.040 517 I CA -0.688 60.697 61.300 0.143 0.000 1.068 517 I CB 1.752 39.798 38.000 0.075 0.000 1.251 517 I HN 0.530 nan 8.210 nan 0.000 0.424 518 D N 5.507 126.050 120.400 0.238 0.000 2.340 518 D HA 0.380 5.021 4.640 0.000 0.000 0.251 518 D C -2.268 174.098 176.300 0.110 0.000 1.080 518 D CA -2.229 51.895 54.000 0.207 0.000 0.971 518 D CB 0.512 41.464 40.800 0.253 0.000 1.137 518 D HN 0.101 nan 8.370 nan 0.000 0.475 519 P HA -0.166 nan 4.420 nan 0.000 0.214 519 P C 1.395 178.714 177.300 0.031 0.000 1.163 519 P CA 1.666 64.818 63.100 0.086 0.000 0.889 519 P CB 0.071 31.740 31.700 -0.051 0.000 0.790 520 S N -0.981 114.713 115.700 -0.010 0.000 2.365 520 S HA -0.175 4.295 4.470 0.000 0.000 0.225 520 S C 1.936 176.530 174.600 -0.009 0.000 1.039 520 S CA 2.107 60.291 58.200 -0.027 0.000 1.033 520 S CB -1.524 61.663 63.200 -0.021 0.000 0.887 520 S HN 0.305 nan 8.310 nan 0.000 0.447 521 T N 1.855 116.425 114.554 0.028 0.000 2.788 521 T HA -0.064 4.287 4.350 0.000 0.000 0.268 521 T C 1.902 176.627 174.700 0.043 0.000 1.044 521 T CA 1.203 63.327 62.100 0.040 0.000 1.139 521 T CB -0.441 68.466 68.868 0.065 0.000 0.867 521 T HN 0.197 nan 8.240 nan 0.000 0.454 522 V N 1.405 121.354 119.914 0.057 0.000 2.295 522 V HA -0.141 3.979 4.120 0.000 0.000 0.246 522 V C 2.402 178.524 176.094 0.046 0.000 1.049 522 V CA 1.492 63.833 62.300 0.067 0.000 1.024 522 V CB -0.606 31.290 31.823 0.120 0.000 0.648 522 V HN 0.485 nan 8.190 nan 0.000 0.447 523 I N 0.461 121.007 120.570 -0.041 0.000 2.179 523 I HA -0.253 3.918 4.170 0.000 0.000 0.242 523 I C 2.687 178.743 176.117 -0.101 0.000 1.088 523 I CA 1.562 62.735 61.300 -0.212 0.000 1.357 523 I CB -0.652 37.099 38.000 -0.415 0.000 1.051 523 I HN 0.294 nan 8.210 nan 0.000 0.409 524 A N 0.352 123.138 122.820 -0.057 0.000 1.908 524 A HA -0.207 4.114 4.320 0.000 0.000 0.218 524 A C 2.387 179.979 177.584 0.014 0.000 1.181 524 A CA 2.510 54.530 52.037 -0.027 0.000 0.627 524 A CB -1.066 17.926 19.000 -0.014 0.000 0.818 524 A HN 0.402 nan 8.150 nan 0.000 0.445 525 T N -1.691 112.889 114.554 0.044 0.000 2.777 525 T HA -0.114 4.236 4.350 0.000 0.000 0.266 525 T C 1.806 176.546 174.700 0.066 0.000 1.040 525 T CA 1.366 63.504 62.100 0.063 0.000 1.141 525 T CB -0.468 68.451 68.868 0.086 0.000 0.868 525 T HN 0.741 nan 8.240 nan 0.000 0.444 526 H N 0.621 119.665 119.070 -0.043 0.000 2.290 526 H HA -0.137 4.419 4.556 0.000 0.000 0.298 526 H C 2.275 177.599 175.328 -0.007 0.000 1.087 526 H CA 1.646 57.674 56.048 -0.033 0.000 1.291 526 H CB 0.028 29.826 29.762 0.060 0.000 1.369 526 H HN 0.246 nan 8.280 nan 0.000 0.492 527 T N -0.556 114.002 114.554 0.007 0.000 2.684 527 T HA -0.228 4.122 4.350 0.000 0.000 0.267 527 T C 2.202 176.902 174.700 0.001 0.000 1.036 527 T CA 1.357 63.426 62.100 -0.051 0.000 1.148 527 T CB -0.538 68.296 68.868 -0.056 0.000 0.863 527 T HN 0.295 nan 8.240 nan 0.000 0.436 528 S N 0.636 116.344 115.700 0.014 0.000 2.359 528 S HA -0.198 4.272 4.470 0.000 0.000 0.223 528 S C 2.115 176.731 174.600 0.026 0.000 1.039 528 S CA 1.283 59.495 58.200 0.020 0.000 1.042 528 S CB -0.399 62.822 63.200 0.034 0.000 0.915 528 S HN 0.370 nan 8.310 nan 0.000 0.439 529 E N 0.807 121.016 120.200 0.016 0.000 2.160 529 E HA -0.111 4.239 4.350 0.000 0.000 0.195 529 E C 2.090 178.716 176.600 0.043 0.000 0.991 529 E CA 0.897 57.291 56.400 -0.010 0.000 0.810 529 E CB -0.451 29.159 29.700 -0.151 0.000 0.742 529 E HN 0.541 nan 8.360 nan 0.000 0.466 530 L N 0.345 121.614 121.223 0.077 0.000 2.109 530 L HA -0.112 4.229 4.340 0.000 0.000 0.207 530 L C 2.602 179.626 176.870 0.256 0.000 1.086 530 L CA 0.772 55.707 54.840 0.160 0.000 0.760 530 L CB -0.382 41.724 42.059 0.078 0.000 0.910 530 L HN 0.066 nan 8.230 nan 0.000 0.437 531 V N -2.056 117.972 119.914 0.189 0.000 2.453 531 V HA -0.215 3.905 4.120 0.000 0.000 0.247 531 V C 2.365 178.612 176.094 0.256 0.000 1.048 531 V CA 1.415 63.886 62.300 0.286 0.000 1.049 531 V CB -0.436 31.481 31.823 0.156 0.000 0.672 531 V HN 0.353 nan 8.190 nan 0.000 0.457 532 K N 0.640 121.085 120.400 0.075 0.000 2.032 532 K HA -0.204 4.116 4.320 0.000 0.000 0.209 532 K C 2.378 178.970 176.600 -0.015 0.000 1.048 532 K CA 2.221 58.467 56.287 -0.068 0.000 0.927 532 K CB -0.378 32.014 32.500 -0.179 0.000 0.712 532 K HN 0.550 nan 8.250 nan 0.000 0.441 533 K N 0.004 120.410 120.400 0.010 0.000 2.113 533 K HA -0.182 4.139 4.320 0.000 0.000 0.208 533 K C 0.697 177.149 176.600 -0.248 0.000 1.047 533 K CA 1.560 57.770 56.287 -0.128 0.000 0.928 533 K CB 0.036 32.455 32.500 -0.135 0.000 0.716 533 K HN 0.194 nan 8.250 nan 0.000 0.446 534 Y N -0.599 119.727 120.300 0.044 0.000 2.681 534 Y HA 0.315 4.865 4.550 0.000 0.000 0.267 534 Y C 1.327 177.256 175.900 0.048 0.000 1.166 534 Y CA -0.111 57.996 58.100 0.011 0.000 1.209 534 Y CB 0.470 38.918 38.460 -0.021 0.000 1.161 534 Y HN 0.107 nan 8.280 nan 0.000 0.534 535 A N 0.141 123.074 122.820 0.188 0.000 1.917 535 A HA -0.281 4.039 4.320 0.000 0.000 0.219 535 A C 2.078 179.580 177.584 -0.136 0.000 1.182 535 A CA 2.094 54.178 52.037 0.079 0.000 0.633 535 A CB -0.395 18.585 19.000 -0.033 0.000 0.819 535 A HN 0.555 nan 8.150 nan 0.000 0.448 536 E N -0.329 119.822 120.200 -0.082 0.000 2.113 536 E HA -0.296 4.054 4.350 0.000 0.000 0.210 536 E C 1.531 178.058 176.600 -0.122 0.000 1.040 536 E CA 1.787 58.141 56.400 -0.077 0.000 0.847 536 E CB -0.246 29.452 29.700 -0.004 0.000 0.755 536 E HN 0.618 nan 8.360 nan 0.000 0.459 537 D N -0.516 119.780 120.400 -0.174 0.000 2.178 537 D HA -0.136 4.504 4.640 0.000 0.000 0.201 537 D C 1.464 177.571 176.300 -0.321 0.000 0.980 537 D CA 0.846 54.682 54.000 -0.274 0.000 0.842 537 D CB -0.284 40.297 40.800 -0.364 0.000 0.948 537 D HN 0.217 nan 8.370 nan 0.000 0.472 538 F N 0.419 120.303 119.950 -0.111 0.000 2.771 538 F HA 0.036 4.563 4.527 0.000 0.000 0.299 538 F C 1.146 176.875 175.800 -0.117 0.000 1.177 538 F CA 0.148 58.095 58.000 -0.088 0.000 1.450 538 F CB -0.043 38.925 39.000 -0.053 0.000 1.114 538 F HN -0.113 nan 8.300 nan 0.000 0.587 539 I N 1.931 122.480 120.570 -0.035 0.000 2.234 539 I HA 0.072 4.242 4.170 0.000 0.000 0.287 539 I C 0.800 176.915 176.117 -0.005 0.000 1.131 539 I CA -0.189 61.095 61.300 -0.026 0.000 1.335 539 I CB -1.506 36.451 38.000 -0.071 0.000 1.511 539 I HN 0.011 nan 8.210 nan 0.000 0.588 540 T N -0.031 114.538 114.554 0.025 0.000 2.849 540 T HA 0.264 4.614 4.350 0.000 0.000 0.284 540 T C 1.348 176.063 174.700 0.025 0.000 1.004 540 T CA -0.567 61.543 62.100 0.017 0.000 1.021 540 T CB 1.643 70.529 68.868 0.029 0.000 1.013 540 T HN 0.364 nan 8.240 nan 0.000 0.527 541 K N 0.358 120.768 120.400 0.017 0.000 2.127 541 K HA -0.188 4.132 4.320 0.000 0.000 0.208 541 K C 1.742 178.360 176.600 0.030 0.000 1.047 541 K CA 1.968 58.267 56.287 0.020 0.000 0.927 541 K CB -0.184 32.324 32.500 0.013 0.000 0.716 541 K HN 0.595 nan 8.250 nan 0.000 0.450 542 D N 0.226 120.647 120.400 0.036 0.000 2.224 542 D HA -0.119 4.521 4.640 0.000 0.000 0.205 542 D C 1.889 178.224 176.300 0.057 0.000 0.965 542 D CA 0.919 54.945 54.000 0.044 0.000 0.852 542 D CB 0.181 41.008 40.800 0.044 0.000 0.947 542 D HN 0.199 nan 8.370 nan 0.000 0.494 543 E N 0.546 120.787 120.200 0.069 0.000 2.072 543 E HA -0.085 4.266 4.350 0.000 0.000 0.190 543 E C 2.062 178.708 176.600 0.077 0.000 0.982 543 E CA 0.524 56.977 56.400 0.089 0.000 0.803 543 E CB -0.172 29.600 29.700 0.119 0.000 0.755 543 E HN -0.051 nan 8.360 nan 0.000 0.453 544 V N 1.284 121.234 119.914 0.059 0.000 2.255 544 V HA -0.289 3.831 4.120 0.000 0.000 0.247 544 V C 2.518 178.641 176.094 0.048 0.000 1.051 544 V CA 2.262 64.592 62.300 0.050 0.000 1.018 544 V CB -0.594 31.250 31.823 0.036 0.000 0.641 544 V HN 0.318 nan 8.190 nan 0.000 0.445 545 K N -0.233 120.193 120.400 0.042 0.000 2.074 545 K HA -0.249 4.071 4.320 0.000 0.000 0.209 545 K C 2.452 179.078 176.600 0.044 0.000 1.048 545 K CA 1.973 58.284 56.287 0.039 0.000 0.926 545 K CB -0.331 32.189 32.500 0.034 0.000 0.713 545 K HN 0.437 nan 8.250 nan 0.000 0.444 546 S N 0.241 115.972 115.700 0.051 0.000 2.428 546 S HA -0.014 4.456 4.470 0.000 0.000 0.230 546 S C 1.860 176.495 174.600 0.059 0.000 1.014 546 S CA 0.546 58.779 58.200 0.054 0.000 0.957 546 S CB -0.047 63.190 63.200 0.061 0.000 0.784 546 S HN 0.296 nan 8.310 nan 0.000 0.499 547 L N 0.682 121.944 121.223 0.066 0.000 2.072 547 L HA 0.016 4.356 4.340 0.000 0.000 0.205 547 L C 2.356 179.262 176.870 0.060 0.000 1.079 547 L CA 0.863 55.745 54.840 0.070 0.000 0.752 547 L CB -0.455 41.652 42.059 0.081 0.000 0.906 547 L HN 0.325 nan 8.230 nan 0.000 0.436 548 L N -0.407 120.848 121.223 0.053 0.000 1.994 548 L HA -0.247 4.093 4.340 0.000 0.000 0.208 548 L C 2.640 179.542 176.870 0.052 0.000 1.071 548 L CA 1.476 56.346 54.840 0.050 0.000 0.745 548 L CB -0.599 41.485 42.059 0.042 0.000 0.892 548 L HN 0.317 nan 8.230 nan 0.000 0.431 549 E N 0.537 120.766 120.200 0.047 0.000 2.118 549 E HA -0.284 4.066 4.350 0.000 0.000 0.195 549 E C 2.418 179.046 176.600 0.046 0.000 0.992 549 E CA 1.687 58.112 56.400 0.043 0.000 0.804 549 E CB 0.129 29.851 29.700 0.037 0.000 0.741 549 E HN 0.451 nan 8.360 nan 0.000 0.458 550 R N 0.358 120.888 120.500 0.051 0.000 2.236 550 R HA -0.020 4.320 4.340 0.000 0.000 0.208 550 R C 2.004 178.344 176.300 0.067 0.000 1.036 550 R CA 1.139 57.270 56.100 0.052 0.000 1.001 550 R CB -0.832 29.498 30.300 0.051 0.000 0.896 550 R HN 0.189 nan 8.270 nan 0.000 0.464 551 L N -0.756 120.513 121.223 0.078 0.000 2.354 551 L HA 0.398 4.739 4.340 0.000 0.000 0.212 551 L C 2.721 179.667 176.870 0.127 0.000 1.091 551 L CA 1.328 56.236 54.840 0.114 0.000 0.828 551 L CB -0.146 41.971 42.059 0.097 0.000 0.973 551 L HN 0.326 nan 8.230 nan 0.000 0.461 552 A N 0.080 122.951 122.820 0.085 0.000 2.024 552 A HA -0.207 4.113 4.320 0.000 0.000 0.220 552 A C 2.481 180.093 177.584 0.047 0.000 1.164 552 A CA 2.068 54.147 52.037 0.070 0.000 0.643 552 A CB -0.867 18.163 19.000 0.049 0.000 0.806 552 A HN 0.410 nan 8.150 nan 0.000 0.451 553 K N 0.275 120.698 120.400 0.037 0.000 2.211 553 K HA -0.147 4.174 4.320 0.000 0.000 0.204 553 K C 0.942 177.524 176.600 -0.029 0.000 1.047 553 K CA 1.976 58.268 56.287 0.008 0.000 0.935 553 K CB -0.638 31.869 32.500 0.011 0.000 0.728 553 K HN 0.871 nan 8.250 nan 0.000 0.452 554 D N -4.425 115.947 120.400 -0.048 0.000 2.602 554 D HA 0.136 4.777 4.640 0.000 0.000 0.265 554 D C -0.674 175.344 176.300 -0.469 0.000 1.454 554 D CA -0.456 53.416 54.000 -0.214 0.000 0.795 554 D CB -0.504 40.149 40.800 -0.244 0.000 1.140 554 D HN 0.380 nan 8.370 nan 0.000 0.486 555 Y N 0.608 120.914 120.300 0.010 0.000 2.624 555 Y HA 0.313 4.863 4.550 0.000 0.000 0.302 555 Y C -1.861 174.045 175.900 0.011 0.000 0.939 555 Y CA -1.579 56.528 58.100 0.010 0.000 1.116 555 Y CB 1.572 40.038 38.460 0.011 0.000 1.173 555 Y HN -0.091 nan 8.280 nan 0.000 0.631 556 P HA -0.079 nan 4.420 nan 0.000 0.226 556 P C 1.048 178.387 177.300 0.064 0.000 1.153 556 P CA 1.334 64.472 63.100 0.063 0.000 0.777 556 P CB 0.375 32.091 31.700 0.027 0.000 0.794 557 T N 0.053 114.653 114.554 0.076 0.000 2.852 557 T HA 0.049 4.399 4.350 0.000 0.000 0.256 557 T C 1.954 176.690 174.700 0.060 0.000 1.038 557 T CA 0.795 62.931 62.100 0.061 0.000 1.141 557 T CB -0.640 68.263 68.868 0.058 0.000 0.869 557 T HN 0.049 nan 8.240 nan 0.000 0.439 558 I N 2.262 122.880 120.570 0.079 0.000 2.315 558 I HA -0.144 4.026 4.170 0.000 0.000 0.248 558 I C 2.603 178.745 176.117 0.042 0.000 1.117 558 I CA 0.753 62.083 61.300 0.051 0.000 1.404 558 I CB -0.669 37.352 38.000 0.035 0.000 1.071 558 I HN 0.129 nan 8.210 nan 0.000 0.419 559 V N -1.810 118.138 119.914 0.056 0.000 2.427 559 V HA -0.174 3.946 4.120 0.000 0.000 0.248 559 V C 2.370 178.486 176.094 0.036 0.000 1.051 559 V CA 1.573 63.900 62.300 0.046 0.000 1.048 559 V CB -0.778 31.079 31.823 0.055 0.000 0.666 559 V HN 0.343 nan 8.190 nan 0.000 0.456 560 E N 0.997 121.219 120.200 0.038 0.000 2.047 560 E HA -0.155 4.195 4.350 0.000 0.000 0.191 560 E C 2.581 179.195 176.600 0.024 0.000 0.987 560 E CA 1.855 58.273 56.400 0.029 0.000 0.799 560 E CB -0.285 29.432 29.700 0.029 0.000 0.752 560 E HN 0.824 nan 8.360 nan 0.000 0.449 561 E N 0.461 120.677 120.200 0.026 0.000 2.209 561 E HA -0.151 4.199 4.350 0.000 0.000 0.196 561 E C 2.002 178.613 176.600 0.017 0.000 0.993 561 E CA 1.746 58.158 56.400 0.020 0.000 0.819 561 E CB -1.056 28.657 29.700 0.021 0.000 0.745 561 E HN 0.400 nan 8.360 nan 0.000 0.477 562 S N 0.102 115.814 115.700 0.019 0.000 2.522 562 S HA 0.222 4.692 4.470 0.000 0.000 0.227 562 S C 2.323 176.932 174.600 0.015 0.000 0.986 562 S CA 1.590 59.800 58.200 0.016 0.000 0.929 562 S CB -0.540 62.670 63.200 0.017 0.000 0.769 562 S HN 0.735 nan 8.310 nan 0.000 0.529 563 K N 0.640 121.050 120.400 0.016 0.000 2.360 563 K HA 0.136 4.456 4.320 0.000 0.000 0.201 563 K C 2.252 178.859 176.600 0.012 0.000 1.046 563 K CA 1.723 58.019 56.287 0.015 0.000 0.945 563 K CB -1.632 30.877 32.500 0.015 0.000 0.750 563 K HN 0.718 nan 8.250 nan 0.000 0.464 564 K N 0.416 120.823 120.400 0.011 0.000 2.288 564 K HA 0.191 4.511 4.320 0.000 0.000 0.201 564 K C 0.965 177.569 176.600 0.007 0.000 1.048 564 K CA 0.962 57.254 56.287 0.009 0.000 0.956 564 K CB -0.317 32.188 32.500 0.009 0.000 0.746 564 K HN 0.446 nan 8.250 nan 0.000 0.461 565 I N 1.681 122.256 120.570 0.008 0.000 2.365 565 I HA 0.253 4.424 4.170 0.000 0.000 0.291 565 I C -2.558 173.563 176.117 0.007 0.000 1.004 565 I CA -3.525 57.779 61.300 0.007 0.000 1.311 565 I CB 0.989 38.994 38.000 0.007 0.000 1.401 565 I HN -0.034 nan 8.210 nan 0.000 0.491 566 P HA 0.048 nan 4.420 nan 0.000 0.262 566 P C 0.818 178.121 177.300 0.005 0.000 1.182 566 P CA 0.301 63.403 63.100 0.004 0.000 0.761 566 P CB 0.422 32.123 31.700 0.001 0.000 0.795 567 T N 1.665 116.222 114.554 0.006 0.000 2.995 567 T HA -0.045 4.305 4.350 0.000 0.000 0.269 567 T C 2.010 176.714 174.700 0.006 0.000 1.091 567 T CA 1.442 63.547 62.100 0.008 0.000 1.128 567 T CB -0.500 68.374 68.868 0.010 0.000 0.891 567 T HN 0.589 nan 8.240 nan 0.000 0.492 568 G N 1.232 110.033 108.800 0.002 0.000 2.432 568 G HA2 -0.074 3.887 3.960 0.000 0.000 0.219 568 G HA3 -0.074 3.887 3.960 0.000 0.000 0.219 568 G C 1.744 176.643 174.900 -0.002 0.000 1.135 568 G CA 0.867 45.966 45.100 -0.001 0.000 0.767 568 G HN 0.566 nan 8.290 nan 0.000 0.550 569 A N 0.766 123.586 122.820 -0.001 0.000 1.872 569 A HA 0.119 4.439 4.320 0.000 0.000 0.214 569 A C 2.383 179.969 177.584 0.003 0.000 1.187 569 A CA 1.134 53.170 52.037 -0.001 0.000 0.614 569 A CB -0.328 18.672 19.000 -0.000 0.000 0.826 569 A HN 0.348 nan 8.150 nan 0.000 0.442 570 I N -0.728 119.846 120.570 0.006 0.000 2.127 570 I HA -0.316 3.854 4.170 0.000 0.000 0.241 570 I C 2.725 178.849 176.117 0.012 0.000 1.075 570 I CA 2.017 63.323 61.300 0.011 0.000 1.334 570 I CB -0.374 37.635 38.000 0.014 0.000 1.040 570 I HN 0.403 nan 8.210 nan 0.000 0.405 571 R N 0.565 121.071 120.500 0.009 0.000 2.096 571 R HA -0.217 4.123 4.340 0.000 0.000 0.240 571 R C 2.507 178.808 176.300 0.001 0.000 1.139 571 R CA 2.175 58.279 56.100 0.007 0.000 0.952 571 R CB -0.379 29.924 30.300 0.004 0.000 0.854 571 R HN 0.171 nan 8.270 nan 0.000 0.436 572 S N -0.552 115.146 115.700 -0.004 0.000 2.370 572 S HA -0.101 4.369 4.470 0.000 0.000 0.226 572 S C 1.839 176.436 174.600 -0.006 0.000 1.033 572 S CA 1.375 59.569 58.200 -0.011 0.000 1.011 572 S CB -0.128 63.063 63.200 -0.015 0.000 0.852 572 S HN 0.279 nan 8.310 nan 0.000 0.457 573 V N 1.975 121.891 119.914 0.003 0.000 2.358 573 V HA -0.146 3.974 4.120 0.000 0.000 0.246 573 V C 2.260 178.369 176.094 0.025 0.000 1.047 573 V CA 1.671 63.979 62.300 0.013 0.000 1.035 573 V CB -0.670 31.162 31.823 0.015 0.000 0.658 573 V HN 0.454 nan 8.190 nan 0.000 0.452 574 L N -0.523 120.715 121.223 0.025 0.000 2.042 574 L HA -0.264 4.077 4.340 0.000 0.000 0.210 574 L C 2.695 179.583 176.870 0.030 0.000 1.076 574 L CA 1.752 56.614 54.840 0.036 0.000 0.749 574 L CB -0.669 41.410 42.059 0.034 0.000 0.893 574 L HN 0.380 nan 8.230 nan 0.000 0.432 575 Q N -0.308 119.499 119.800 0.012 0.000 2.079 575 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 575 Q C 2.480 178.508 176.000 0.046 0.000 0.974 575 Q CA 1.517 57.325 55.803 0.008 0.000 0.840 575 Q CB -0.291 28.440 28.738 -0.012 0.000 0.898 575 Q HN 0.569 nan 8.270 nan 0.000 0.430 576 A N 0.883 123.721 122.820 0.029 0.000 1.933 576 A HA -0.161 4.159 4.320 0.000 0.000 0.218 576 A C 2.061 179.707 177.584 0.104 0.000 1.175 576 A CA 1.094 53.154 52.037 0.039 0.000 0.628 576 A CB -0.598 18.404 19.000 0.002 0.000 0.814 576 A HN 0.261 nan 8.150 nan 0.000 0.444 577 L N -0.986 120.294 121.223 0.095 0.000 2.005 577 L HA -0.136 4.204 4.340 0.000 0.000 0.207 577 L C 2.552 179.514 176.870 0.153 0.000 1.072 577 L CA 1.138 56.051 54.840 0.122 0.000 0.744 577 L CB -0.508 41.615 42.059 0.108 0.000 0.895 577 L HN 0.344 nan 8.230 nan 0.000 0.433 578 L N -1.055 120.244 121.223 0.127 0.000 2.141 578 L HA -0.239 4.101 4.340 0.000 0.000 0.209 578 L C 2.597 179.521 176.870 0.090 0.000 1.094 578 L CA 0.929 55.837 54.840 0.113 0.000 0.763 578 L CB -0.626 41.450 42.059 0.029 0.000 0.908 578 L HN 0.337 nan 8.230 nan 0.000 0.437 579 H N 0.639 119.716 119.070 0.013 0.000 2.426 579 H HA -0.193 4.363 4.556 0.000 0.000 0.298 579 H C 1.373 176.717 175.328 0.026 0.000 1.107 579 H CA 1.677 57.721 56.048 -0.007 0.000 1.298 579 H CB 0.218 29.971 29.762 -0.015 0.000 1.377 579 H HN 0.342 nan 8.280 nan 0.000 0.519 580 E N -0.197 120.072 120.200 0.113 0.000 2.585 580 E HA 0.087 4.437 4.350 0.000 0.000 0.206 580 E C -0.331 176.406 176.600 0.228 0.000 1.007 580 E CA -0.104 56.364 56.400 0.114 0.000 1.028 580 E CB 0.500 30.296 29.700 0.160 0.000 1.087 580 E HN 0.371 nan 8.360 nan 0.000 0.455 581 K N 0.662 121.181 120.400 0.199 0.000 3.160 581 K HA -0.166 4.154 4.320 0.000 0.000 0.280 581 K C -0.284 176.557 176.600 0.403 0.000 1.154 581 K CA 0.433 56.893 56.287 0.288 0.000 0.822 581 K CB -1.004 31.712 32.500 0.360 0.000 1.239 581 K HN 0.184 nan 8.250 nan 0.000 0.489 582 I N 1.459 122.225 120.570 0.326 0.000 2.325 582 I HA 0.186 4.356 4.170 0.000 0.000 0.291 582 I C -1.844 174.429 176.117 0.260 0.000 1.019 582 I CA -2.847 58.608 61.300 0.259 0.000 1.302 582 I CB 0.001 38.130 38.000 0.215 0.000 1.401 582 I HN -0.162 nan 8.210 nan 0.000 0.485 583 P HA 0.117 nan 4.420 nan 0.000 0.267 583 P C 0.809 178.194 177.300 0.141 0.000 1.200 583 P CA 0.105 63.305 63.100 0.167 0.000 0.772 583 P CB 0.559 32.186 31.700 -0.123 0.000 0.855 584 I N -0.224 120.454 120.570 0.179 0.000 3.877 584 I HA 0.216 4.386 4.170 0.000 0.000 0.332 584 I C 1.231 177.403 176.117 0.091 0.000 1.525 584 I CA -0.310 61.068 61.300 0.130 0.000 1.146 584 I CB -0.303 37.788 38.000 0.152 0.000 1.137 584 I HN 0.162 nan 8.210 nan 0.000 0.424 585 K N 0.082 120.516 120.400 0.056 0.000 2.362 585 K HA -0.083 4.237 4.320 0.000 0.000 0.200 585 K C 0.490 177.095 176.600 0.009 0.000 1.046 585 K CA 1.009 57.311 56.287 0.025 0.000 0.952 585 K CB -0.145 32.343 32.500 -0.020 0.000 0.753 585 K HN 0.252 nan 8.250 nan 0.000 0.466 586 D N 0.966 121.368 120.400 0.003 0.000 2.638 586 D HA 0.105 4.745 4.640 0.000 0.000 0.245 586 D C 0.739 177.030 176.300 -0.016 0.000 1.176 586 D CA -0.257 53.734 54.000 -0.015 0.000 0.996 586 D CB 0.393 41.180 40.800 -0.022 0.000 1.012 586 D HN 0.036 nan 8.370 nan 0.000 0.515 587 M N 1.371 120.964 119.600 -0.011 0.000 2.229 587 M HA -0.117 4.363 4.480 0.000 0.000 0.264 587 M C 1.745 178.016 176.300 -0.048 0.000 1.063 587 M CA 0.570 55.865 55.300 -0.009 0.000 1.114 587 M CB -0.541 32.066 32.600 0.012 0.000 1.387 587 M HN 0.380 nan 8.290 nan 0.000 0.420 588 L N 0.515 121.673 121.223 -0.109 0.000 1.978 588 L HA -0.232 4.108 4.340 0.000 0.000 0.218 588 L C 2.280 179.080 176.870 -0.115 0.000 1.075 588 L CA 2.200 56.928 54.840 -0.187 0.000 0.767 588 L CB -1.189 40.668 42.059 -0.337 0.000 0.890 588 L HN 0.259 nan 8.230 nan 0.000 0.434 589 T N -0.139 114.365 114.554 -0.084 0.000 2.746 589 T HA -0.164 4.186 4.350 0.000 0.000 0.267 589 T C 1.961 176.644 174.700 -0.028 0.000 1.039 589 T CA 1.950 64.021 62.100 -0.049 0.000 1.142 589 T CB -0.373 68.476 68.868 -0.032 0.000 0.866 589 T HN 0.326 nan 8.240 nan 0.000 0.444 590 I N 0.595 121.154 120.570 -0.018 0.000 2.127 590 I HA -0.163 4.007 4.170 0.000 0.000 0.241 590 I C 2.379 178.493 176.117 -0.004 0.000 1.075 590 I CA 1.309 62.609 61.300 -0.001 0.000 1.334 590 I CB -0.394 37.615 38.000 0.014 0.000 1.040 590 I HN 0.193 nan 8.210 nan 0.000 0.405 591 L N 0.179 121.394 121.223 -0.013 0.000 2.017 591 L HA -0.221 4.119 4.340 0.000 0.000 0.208 591 L C 2.584 179.447 176.870 -0.012 0.000 1.073 591 L CA 1.526 56.361 54.840 -0.009 0.000 0.745 591 L CB -0.516 41.536 42.059 -0.011 0.000 0.894 591 L HN 0.273 nan 8.230 nan 0.000 0.432 592 E N -0.697 119.488 120.200 -0.025 0.000 2.085 592 E HA -0.213 4.137 4.350 0.000 0.000 0.194 592 E C 2.029 178.623 176.600 -0.011 0.000 0.994 592 E CA 1.914 58.302 56.400 -0.021 0.000 0.801 592 E CB 0.001 29.680 29.700 -0.035 0.000 0.743 592 E HN 0.467 nan 8.360 nan 0.000 0.453 593 T N 1.003 115.551 114.554 -0.009 0.000 2.737 593 T HA -0.099 4.251 4.350 0.000 0.000 0.265 593 T C 1.972 176.672 174.700 0.000 0.000 1.038 593 T CA 0.871 62.970 62.100 -0.003 0.000 1.144 593 T CB -0.169 68.699 68.868 0.000 0.000 0.866 593 T HN 0.101 nan 8.240 nan 0.000 0.434 594 I N 1.254 121.825 120.570 0.002 0.000 2.127 594 I HA -0.210 3.961 4.170 0.000 0.000 0.241 594 I C 2.748 178.867 176.117 0.003 0.000 1.075 594 I CA 1.243 62.545 61.300 0.004 0.000 1.334 594 I CB -0.784 37.219 38.000 0.006 0.000 1.040 594 I HN 0.247 nan 8.210 nan 0.000 0.405 595 T N 0.147 114.702 114.554 0.003 0.000 2.720 595 T HA -0.190 4.160 4.350 0.000 0.000 0.268 595 T C 1.479 176.180 174.700 0.003 0.000 1.037 595 T CA 1.708 63.810 62.100 0.004 0.000 1.144 595 T CB -0.343 68.528 68.868 0.005 0.000 0.864 595 T HN 0.313 nan 8.240 nan 0.000 0.444 596 D N 0.799 121.200 120.400 0.002 0.000 2.078 596 D HA 0.008 4.649 4.640 0.000 0.000 0.193 596 D C 2.063 178.364 176.300 0.002 0.000 0.990 596 D CA 0.985 54.986 54.000 0.002 0.000 0.827 596 D CB -0.294 40.507 40.800 0.001 0.000 0.975 596 D HN 0.349 nan 8.370 nan 0.000 0.451 597 I N 0.576 121.147 120.570 0.002 0.000 2.703 597 I HA -0.048 4.122 4.170 0.000 0.000 0.259 597 I C 2.361 178.478 176.117 0.001 0.000 1.151 597 I CA 0.377 61.678 61.300 0.001 0.000 1.470 597 I CB -0.088 37.913 38.000 0.001 0.000 1.112 597 I HN -0.107 nan 8.210 nan 0.000 0.437 598 A N 2.028 124.849 122.820 0.001 0.000 1.884 598 A HA -0.176 4.144 4.320 0.000 0.000 0.219 598 A C -0.044 177.541 177.584 0.000 0.000 1.197 598 A CA 2.054 54.091 52.037 0.001 0.000 0.637 598 A CB -2.061 16.940 19.000 0.002 0.000 0.827 598 A HN 0.251 nan 8.150 nan 0.000 0.450 599 P HA -0.117 nan 4.420 nan 0.000 0.218 599 P C 1.171 178.471 177.300 -0.000 0.000 1.148 599 P CA 0.802 63.902 63.100 0.001 0.000 0.822 599 P CB -0.075 31.626 31.700 0.002 0.000 0.784 600 L N -1.427 119.795 121.223 -0.000 0.000 2.291 600 L HA -0.055 4.285 4.340 0.000 0.000 0.214 600 L C 1.603 178.472 176.870 -0.002 0.000 1.120 600 L CA 1.351 56.190 54.840 -0.001 0.000 0.799 600 L CB -0.656 41.402 42.059 -0.001 0.000 0.925 600 L HN -0.050 nan 8.230 nan 0.000 0.446 601 V N -5.003 114.910 119.914 -0.002 0.000 2.991 601 V HA 0.316 4.436 4.120 0.000 0.000 0.355 601 V C 0.326 176.417 176.094 -0.004 0.000 1.384 601 V CA -0.612 61.686 62.300 -0.004 0.000 1.171 601 V CB -0.158 31.663 31.823 -0.004 0.000 1.190 601 V HN 0.369 nan 8.190 nan 0.000 0.540 602 Q N 2.280 122.078 119.800 -0.004 0.000 2.416 602 Q HA -0.267 4.073 4.340 0.000 0.000 0.319 602 Q C 0.692 176.689 176.000 -0.004 0.000 1.318 602 Q CA 1.032 56.832 55.803 -0.004 0.000 0.915 602 Q CB -2.038 26.697 28.738 -0.005 0.000 1.184 602 Q HN 0.946 nan 8.270 nan 0.000 0.444 603 N N -1.776 116.922 118.700 -0.003 0.000 2.708 603 N HA -0.208 4.532 4.740 0.000 0.000 0.251 603 N C -0.460 175.047 175.510 -0.005 0.000 1.123 603 N CA 1.380 54.428 53.050 -0.003 0.000 0.739 603 N CB -0.945 37.541 38.487 -0.003 0.000 1.113 603 N HN 0.701 nan 8.380 nan 0.000 0.561 604 D N 1.222 121.618 120.400 -0.006 0.000 2.412 604 D HA 0.091 4.732 4.640 0.000 0.000 0.257 604 D C 1.297 177.592 176.300 -0.009 0.000 1.217 604 D CA 0.037 54.032 54.000 -0.009 0.000 0.897 604 D CB 1.129 41.923 40.800 -0.009 0.000 1.132 604 D HN -0.073 nan 8.370 nan 0.000 0.493 605 V N 4.915 124.823 119.914 -0.011 0.000 2.515 605 V HA -0.213 3.908 4.120 0.000 0.000 0.250 605 V C 2.176 178.263 176.094 -0.011 0.000 1.058 605 V CA 1.014 63.307 62.300 -0.011 0.000 1.064 605 V CB -0.481 31.331 31.823 -0.017 0.000 0.675 605 V HN 0.579 nan 8.190 nan 0.000 0.461 606 N N 0.493 119.184 118.700 -0.015 0.000 2.084 606 N HA -0.091 4.649 4.740 0.000 0.000 0.190 606 N C 1.779 177.285 175.510 -0.008 0.000 1.030 606 N CA 1.624 54.665 53.050 -0.014 0.000 0.849 606 N CB -0.282 38.194 38.487 -0.018 0.000 1.012 606 N HN 0.427 nan 8.380 nan 0.000 0.423 607 I N 0.812 121.378 120.570 -0.008 0.000 2.252 607 I HA -0.195 3.975 4.170 0.000 0.000 0.245 607 I C 2.049 178.166 176.117 -0.000 0.000 1.102 607 I CA 0.700 61.998 61.300 -0.005 0.000 1.385 607 I CB -0.176 37.820 38.000 -0.006 0.000 1.064 607 I HN 0.023 nan 8.210 nan 0.000 0.414 608 L N -0.098 121.125 121.223 0.000 0.000 2.083 608 L HA -0.199 4.141 4.340 0.000 0.000 0.209 608 L C 2.607 179.483 176.870 0.010 0.000 1.083 608 L CA 1.459 56.301 54.840 0.004 0.000 0.752 608 L CB -0.922 41.139 42.059 0.004 0.000 0.899 608 L HN 0.253 nan 8.230 nan 0.000 0.433 609 T N -0.942 113.618 114.554 0.010 0.000 2.652 609 T HA -0.171 4.179 4.350 0.000 0.000 0.267 609 T C 1.789 176.503 174.700 0.023 0.000 1.039 609 T CA 1.326 63.438 62.100 0.020 0.000 1.153 609 T CB -0.163 68.715 68.868 0.017 0.000 0.863 609 T HN 0.270 nan 8.240 nan 0.000 0.428 610 E N 1.212 121.421 120.200 0.015 0.000 2.077 610 E HA -0.108 4.242 4.350 0.000 0.000 0.193 610 E C 2.518 179.127 176.600 0.015 0.000 0.989 610 E CA 0.957 57.365 56.400 0.014 0.000 0.800 610 E CB -0.345 29.358 29.700 0.004 0.000 0.746 610 E HN 0.450 nan 8.360 nan 0.000 0.452 611 Q N 0.299 120.106 119.800 0.012 0.000 2.079 611 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 611 Q C 2.487 178.497 176.000 0.015 0.000 0.974 611 Q CA 0.715 56.525 55.803 0.011 0.000 0.840 611 Q CB -0.518 28.224 28.738 0.007 0.000 0.898 611 Q HN 0.175 nan 8.270 nan 0.000 0.430 612 V N 1.115 121.039 119.914 0.018 0.000 2.295 612 V HA -0.268 3.852 4.120 0.000 0.000 0.246 612 V C 2.410 178.522 176.094 0.031 0.000 1.049 612 V CA 1.856 64.170 62.300 0.022 0.000 1.024 612 V CB -0.484 31.355 31.823 0.025 0.000 0.648 612 V HN 0.315 nan 8.190 nan 0.000 0.447 613 R N 0.178 120.702 120.500 0.040 0.000 2.105 613 R HA -0.156 4.184 4.340 0.000 0.000 0.239 613 R C 2.360 178.687 176.300 0.045 0.000 1.135 613 R CA 1.477 57.609 56.100 0.053 0.000 0.967 613 R CB -0.627 29.709 30.300 0.059 0.000 0.861 613 R HN 0.545 nan 8.270 nan 0.000 0.442 614 A N 0.924 123.763 122.820 0.032 0.000 2.070 614 A HA -0.126 4.194 4.320 0.000 0.000 0.220 614 A C 1.725 179.325 177.584 0.027 0.000 1.159 614 A CA 1.099 53.153 52.037 0.028 0.000 0.656 614 A CB -0.176 18.835 19.000 0.019 0.000 0.800 614 A HN 0.195 nan 8.150 nan 0.000 0.453 615 R N -1.074 119.441 120.500 0.024 0.000 2.334 615 R HA 0.305 4.646 4.340 0.000 0.000 0.216 615 R C -0.111 176.202 176.300 0.022 0.000 0.905 615 R CA 0.074 56.185 56.100 0.019 0.000 1.064 615 R CB 0.077 30.383 30.300 0.011 0.000 1.046 615 R HN 0.420 nan 8.270 nan 0.000 0.508 616 L N 0.974 122.217 121.223 0.033 0.000 3.154 616 L HA 0.136 4.476 4.340 0.000 0.000 0.266 616 L C 1.564 178.465 176.870 0.051 0.000 1.300 616 L CA -0.081 54.781 54.840 0.036 0.000 1.028 616 L CB 0.813 42.897 42.059 0.041 0.000 1.412 616 L HN 0.075 nan 8.230 nan 0.000 0.564 617 S N -0.495 115.237 115.700 0.053 0.000 2.382 617 S HA -0.228 4.243 4.470 0.000 0.000 0.228 617 S C 2.007 176.654 174.600 0.079 0.000 1.027 617 S CA 0.886 59.131 58.200 0.075 0.000 0.991 617 S CB -0.164 63.077 63.200 0.069 0.000 0.823 617 S HN 0.544 nan 8.310 nan 0.000 0.469 618 R N 0.730 121.261 120.500 0.052 0.000 2.073 618 R HA -0.035 4.305 4.340 0.000 0.000 0.234 618 R C 2.119 178.429 176.300 0.016 0.000 1.134 618 R CA 1.694 57.816 56.100 0.037 0.000 0.952 618 R CB -0.552 29.760 30.300 0.021 0.000 0.850 618 R HN 0.402 nan 8.270 nan 0.000 0.433 619 V N 1.026 120.944 119.914 0.007 0.000 2.379 619 V HA -0.215 3.906 4.120 0.000 0.000 0.245 619 V C 2.334 178.411 176.094 -0.029 0.000 1.044 619 V CA 1.660 63.943 62.300 -0.027 0.000 1.036 619 V CB -0.262 31.547 31.823 -0.023 0.000 0.664 619 V HN 0.321 nan 8.190 nan 0.000 0.453 620 I N -0.128 120.469 120.570 0.045 0.000 2.142 620 I HA -0.243 3.927 4.170 0.000 0.000 0.240 620 I C 2.559 178.777 176.117 0.169 0.000 1.078 620 I CA 1.979 63.356 61.300 0.128 0.000 1.343 620 I CB -0.671 37.449 38.000 0.201 0.000 1.046 620 I HN 0.307 nan 8.210 nan 0.000 0.405 621 T N 0.725 115.370 114.554 0.151 0.000 2.720 621 T HA -0.157 4.193 4.350 0.000 0.000 0.268 621 T C 1.696 176.416 174.700 0.034 0.000 1.037 621 T CA 1.513 63.697 62.100 0.141 0.000 1.144 621 T CB -0.358 68.599 68.868 0.147 0.000 0.864 621 T HN 0.265 nan 8.240 nan 0.000 0.444 622 N N 1.566 120.253 118.700 -0.021 0.000 2.166 622 N HA 0.010 4.750 4.740 0.000 0.000 0.186 622 N C 1.892 177.314 175.510 -0.146 0.000 1.019 622 N CA 1.195 54.199 53.050 -0.077 0.000 0.856 622 N CB -0.546 37.892 38.487 -0.082 0.000 0.993 622 N HN 0.445 nan 8.380 nan 0.000 0.426 623 A N -1.096 121.573 122.820 -0.252 0.000 2.209 623 A HA 0.040 4.360 4.320 0.000 0.000 0.212 623 A C 0.787 177.983 177.584 -0.646 0.000 1.158 623 A CA 0.726 52.459 52.037 -0.507 0.000 0.742 623 A CB -0.361 18.220 19.000 -0.699 0.000 0.790 623 A HN 0.220 nan 8.150 nan 0.000 0.472 624 F N -0.673 119.283 119.950 0.010 0.000 2.798 624 F HA 0.269 4.797 4.527 0.000 0.000 0.328 624 F C 0.487 176.274 175.800 -0.021 0.000 1.098 624 F CA -0.763 57.250 58.000 0.021 0.000 1.172 624 F CB 0.208 39.237 39.000 0.047 0.000 1.072 624 F HN -0.105 nan 8.300 nan 0.000 0.555 625 K N 1.259 121.693 120.400 0.057 0.000 2.489 625 K HA 0.136 4.457 4.320 0.000 0.000 0.278 625 K C 0.841 177.444 176.600 0.006 0.000 1.000 625 K CA 0.037 56.316 56.287 -0.014 0.000 1.012 625 K CB 0.405 32.870 32.500 -0.059 0.000 0.903 625 K HN -0.012 nan 8.250 nan 0.000 0.485 626 S N 1.977 117.675 115.700 -0.005 0.000 2.598 626 S HA -0.068 4.403 4.470 0.000 0.000 0.256 626 S C 1.476 176.070 174.600 -0.012 0.000 1.350 626 S CA -0.305 57.889 58.200 -0.010 0.000 0.984 626 S CB 0.632 63.821 63.200 -0.019 0.000 0.930 626 S HN 0.738 nan 8.310 nan 0.000 0.577 627 E N 1.070 121.267 120.200 -0.005 0.000 2.204 627 E HA -0.197 4.153 4.350 0.000 0.000 0.194 627 E C 0.811 177.412 176.600 0.002 0.000 0.989 627 E CA 1.533 57.932 56.400 -0.000 0.000 0.824 627 E CB -0.351 29.353 29.700 0.008 0.000 0.756 627 E HN 0.669 nan 8.360 nan 0.000 0.477 628 D N -0.028 120.378 120.400 0.011 0.000 2.378 628 D HA 0.037 4.677 4.640 0.000 0.000 0.227 628 D C 1.402 177.702 176.300 -0.001 0.000 1.012 628 D CA 0.717 54.728 54.000 0.018 0.000 0.905 628 D CB 0.056 40.886 40.800 0.049 0.000 0.895 628 D HN 0.394 nan 8.370 nan 0.000 0.532 629 G N -0.229 108.560 108.800 -0.018 0.000 2.175 629 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 629 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 629 G C 0.210 175.071 174.900 -0.065 0.000 0.982 629 G CA -0.142 44.936 45.100 -0.036 0.000 0.641 629 G HN 0.476 nan 8.290 nan 0.000 0.527 630 R N -0.346 120.118 120.500 -0.059 0.000 2.460 630 R HA 0.639 4.980 4.340 0.000 0.000 0.303 630 R C -0.132 176.102 176.300 -0.110 0.000 0.968 630 R CA -0.801 55.244 56.100 -0.092 0.000 0.889 630 R CB 1.837 32.117 30.300 -0.033 0.000 1.123 630 R HN 0.219 nan 8.270 nan 0.000 0.455 631 L N 3.476 124.554 121.223 -0.242 0.000 2.281 631 L HA 0.262 4.602 4.340 0.000 0.000 0.285 631 L C -0.712 176.228 176.870 0.117 0.000 1.074 631 L CA 0.047 54.805 54.840 -0.137 0.000 0.817 631 L CB 0.302 42.135 42.059 -0.377 0.000 1.168 631 L HN 0.448 nan 8.230 nan 0.000 0.434 632 K N 6.557 127.045 120.400 0.146 0.000 2.323 632 K HA 0.565 4.885 4.320 0.000 0.000 0.259 632 K C -1.277 175.416 176.600 0.155 0.000 0.947 632 K CA -0.456 55.893 56.287 0.104 0.000 0.819 632 K CB 1.735 34.226 32.500 -0.015 0.000 1.109 632 K HN 0.464 nan 8.250 nan 0.000 0.429 633 F N 0.158 120.125 119.950 0.029 0.000 2.645 633 F HA 0.601 5.128 4.527 0.000 0.000 0.310 633 F C -1.626 174.167 175.800 -0.011 0.000 1.102 633 F CA -1.412 56.599 58.000 0.017 0.000 0.952 633 F CB 0.962 40.008 39.000 0.077 0.000 1.326 633 F HN 0.185 nan 8.300 nan 0.000 0.456 634 L N 1.608 122.888 121.223 0.095 0.000 2.322 634 L HA 0.842 5.182 4.340 0.000 0.000 0.269 634 L C -0.011 176.948 176.870 0.148 0.000 1.012 634 L CA -0.763 54.068 54.840 -0.015 0.000 0.815 634 L CB 2.437 44.425 42.059 -0.119 0.000 1.295 634 L HN 1.009 nan 8.230 nan 0.000 0.438 635 T N -2.443 112.148 114.554 0.061 0.000 2.907 635 T HA 0.622 4.972 4.350 0.000 0.000 0.290 635 T C -0.612 174.006 174.700 -0.138 0.000 1.066 635 T CA -0.669 61.467 62.100 0.060 0.000 1.012 635 T CB 1.279 70.275 68.868 0.213 0.000 1.184 635 T HN 0.098 nan 8.240 nan 0.000 0.522 636 F N 2.055 122.022 119.950 0.029 0.000 2.385 636 F HA 0.498 5.025 4.527 0.000 0.000 0.336 636 F C 1.617 177.370 175.800 -0.077 0.000 1.100 636 F CA -0.550 57.431 58.000 -0.033 0.000 1.116 636 F CB 1.243 40.239 39.000 -0.007 0.000 1.166 636 F HN 0.858 nan 8.300 nan 0.000 0.511 637 S N 0.614 116.281 115.700 -0.055 0.000 2.572 637 S HA 0.000 4.470 4.470 0.000 0.000 0.267 637 S C 1.087 175.692 174.600 0.009 0.000 1.361 637 S CA -0.280 57.841 58.200 -0.131 0.000 1.009 637 S CB 0.743 63.678 63.200 -0.442 0.000 0.888 637 S HN 0.712 nan 8.310 nan 0.000 0.553 638 T N 1.476 116.040 114.554 0.018 0.000 2.684 638 T HA -0.120 4.230 4.350 0.000 0.000 0.267 638 T C 1.177 175.904 174.700 0.045 0.000 1.036 638 T CA 1.940 64.064 62.100 0.041 0.000 1.148 638 T CB -0.776 68.114 68.868 0.036 0.000 0.863 638 T HN 0.714 nan 8.240 nan 0.000 0.436 639 D N 0.884 121.306 120.400 0.036 0.000 2.116 639 D HA -0.071 4.569 4.640 0.000 0.000 0.193 639 D C 2.446 178.795 176.300 0.081 0.000 0.998 639 D CA 1.142 55.174 54.000 0.053 0.000 0.836 639 D CB -0.430 40.397 40.800 0.045 0.000 0.951 639 D HN 0.242 nan 8.370 nan 0.000 0.449 640 S N 0.062 115.800 115.700 0.062 0.000 2.368 640 S HA -0.124 4.346 4.470 0.000 0.000 0.224 640 S C 1.803 176.461 174.600 0.097 0.000 1.029 640 S CA 0.848 59.112 58.200 0.107 0.000 0.988 640 S CB -0.136 63.151 63.200 0.144 0.000 0.838 640 S HN 0.348 nan 8.310 nan 0.000 0.462 641 E N 1.142 121.378 120.200 0.060 0.000 2.051 641 E HA -0.193 4.157 4.350 0.000 0.000 0.192 641 E C 2.359 178.960 176.600 0.001 0.000 0.991 641 E CA 1.106 57.504 56.400 -0.005 0.000 0.799 641 E CB -0.186 29.538 29.700 0.040 0.000 0.748 641 E HN 0.547 nan 8.360 nan 0.000 0.449 642 Q N -0.111 119.714 119.800 0.042 0.000 2.096 642 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 642 Q C 2.059 178.085 176.000 0.044 0.000 0.982 642 Q CA 1.411 57.235 55.803 0.036 0.000 0.850 642 Q CB -0.257 28.511 28.738 0.051 0.000 0.901 642 Q HN 0.270 nan 8.270 nan 0.000 0.422 643 F N 1.241 121.164 119.950 -0.045 0.000 2.102 643 F HA -0.204 4.323 4.527 0.000 0.000 0.298 643 F C 1.776 177.533 175.800 -0.071 0.000 1.105 643 F CA 1.286 59.259 58.000 -0.046 0.000 1.239 643 F CB -0.206 38.774 39.000 -0.034 0.000 0.991 643 F HN -0.046 nan 8.300 nan 0.000 0.474 644 L N -0.100 121.044 121.223 -0.131 0.000 2.042 644 L HA -0.255 4.085 4.340 0.000 0.000 0.210 644 L C 2.487 179.205 176.870 -0.254 0.000 1.076 644 L CA 1.364 56.049 54.840 -0.259 0.000 0.749 644 L CB -0.798 41.121 42.059 -0.233 0.000 0.893 644 L HN 0.244 nan 8.230 nan 0.000 0.432 645 L N -0.432 120.688 121.223 -0.172 0.000 2.201 645 L HA -0.187 4.153 4.340 0.000 0.000 0.212 645 L C 2.378 179.160 176.870 -0.146 0.000 1.105 645 L CA 0.928 55.688 54.840 -0.132 0.000 0.775 645 L CB -0.584 41.426 42.059 -0.081 0.000 0.913 645 L HN 0.402 nan 8.230 nan 0.000 0.440 646 N N 0.250 118.838 118.700 -0.187 0.000 2.396 646 N HA -0.131 4.610 4.740 0.000 0.000 0.180 646 N C 1.222 176.597 175.510 -0.225 0.000 1.028 646 N CA 0.793 53.734 53.050 -0.181 0.000 0.893 646 N CB 0.336 38.723 38.487 -0.167 0.000 0.967 646 N HN 0.214 nan 8.380 nan 0.000 0.440 647 K N 0.642 120.851 120.400 -0.318 0.000 2.358 647 K HA 0.119 4.439 4.320 0.000 0.000 0.197 647 K C 0.069 176.556 176.600 -0.189 0.000 1.025 647 K CA -0.357 55.760 56.287 -0.283 0.000 1.104 647 K CB 0.075 32.324 32.500 -0.417 0.000 0.855 647 K HN 0.126 nan 8.250 nan 0.000 0.531 648 L N 2.284 123.409 121.223 -0.164 0.000 2.380 648 L HA 0.151 4.491 4.340 0.000 0.000 0.273 648 L C -0.384 176.432 176.870 -0.090 0.000 1.138 648 L CA 0.363 55.132 54.840 -0.119 0.000 0.832 648 L CB 0.413 42.406 42.059 -0.109 0.000 1.124 648 L HN -0.064 nan 8.230 nan 0.000 0.454 649 R N 3.779 124.235 120.500 -0.073 0.000 2.686 649 R HA 0.395 4.735 4.340 0.000 0.000 0.283 649 R C -1.186 175.086 176.300 -0.047 0.000 0.978 649 R CA -0.716 55.350 56.100 -0.057 0.000 0.897 649 R CB 1.756 32.025 30.300 -0.052 0.000 1.192 649 R HN 0.676 nan 8.270 nan 0.000 0.457 650 E N 1.652 121.828 120.200 -0.040 0.000 2.166 650 E HA 0.335 4.685 4.350 0.000 0.000 0.275 650 E C -1.080 175.503 176.600 -0.029 0.000 0.941 650 E CA -0.508 55.872 56.400 -0.033 0.000 0.784 650 E CB 0.939 30.621 29.700 -0.030 0.000 1.115 650 E HN 0.420 nan 8.360 nan 0.000 0.399 651 N N 2.739 121.424 118.700 -0.026 0.000 2.504 651 N HA 0.365 5.106 4.740 0.000 0.000 0.280 651 N C 0.049 175.546 175.510 -0.021 0.000 1.052 651 N CA 0.227 53.264 53.050 -0.023 0.000 0.887 651 N CB 1.953 40.427 38.487 -0.023 0.000 1.323 651 N HN 0.787 nan 8.380 nan 0.000 0.509 652 G N 1.582 110.370 108.800 -0.019 0.000 2.620 652 G HA2 -0.398 3.562 3.960 0.000 0.000 0.315 652 G HA3 -0.398 3.562 3.960 0.000 0.000 0.315 652 G C 0.764 175.653 174.900 -0.018 0.000 1.179 652 G CA 1.089 46.178 45.100 -0.017 0.000 0.971 652 G HN 0.823 nan 8.290 nan 0.000 0.544 653 T N -2.671 111.872 114.554 -0.018 0.000 3.145 653 T HA 0.617 4.967 4.350 0.000 0.000 0.281 653 T C 0.506 175.193 174.700 -0.021 0.000 1.003 653 T CA 1.210 63.298 62.100 -0.019 0.000 0.901 653 T CB 0.540 69.399 68.868 -0.016 0.000 1.112 653 T HN 1.245 nan 8.240 nan 0.000 0.535 654 S N 1.519 117.205 115.700 -0.023 0.000 2.420 654 S HA 0.444 4.914 4.470 0.000 0.000 0.313 654 S C -0.342 174.241 174.600 -0.029 0.000 1.079 654 S CA -0.717 57.468 58.200 -0.026 0.000 1.104 654 S CB 0.204 63.389 63.200 -0.025 0.000 0.969 654 S HN 0.408 nan 8.310 nan 0.000 0.471 655 K N 2.897 123.278 120.400 -0.031 0.000 2.201 655 K HA 0.474 4.794 4.320 0.000 0.000 0.278 655 K C -0.159 176.418 176.600 -0.039 0.000 1.027 655 K CA -0.391 55.874 56.287 -0.037 0.000 0.909 655 K CB 1.295 33.771 32.500 -0.039 0.000 1.062 655 K HN 0.701 nan 8.250 nan 0.000 0.465 656 S N 2.339 118.012 115.700 -0.044 0.000 2.651 656 S HA 0.529 4.999 4.470 0.000 0.000 0.279 656 S C -0.823 173.741 174.600 -0.061 0.000 1.148 656 S CA -1.069 57.103 58.200 -0.046 0.000 0.837 656 S CB 0.872 64.050 63.200 -0.036 0.000 1.138 656 S HN 0.400 nan 8.310 nan 0.000 0.478 657 L N 1.653 122.839 121.223 -0.061 0.000 2.289 657 L HA 0.535 4.876 4.340 0.000 0.000 0.285 657 L C -0.830 175.999 176.870 -0.069 0.000 1.049 657 L CA -0.894 53.897 54.840 -0.082 0.000 0.804 657 L CB 1.404 43.414 42.059 -0.082 0.000 1.195 657 L HN 0.670 nan 8.230 nan 0.000 0.428 658 L N 6.111 127.281 121.223 -0.089 0.000 2.287 658 L HA 0.506 4.846 4.340 0.000 0.000 0.280 658 L C -1.021 175.806 176.870 -0.073 0.000 1.055 658 L CA 0.232 55.030 54.840 -0.070 0.000 0.863 658 L CB 0.186 42.202 42.059 -0.071 0.000 1.245 658 L HN 0.413 nan 8.230 nan 0.000 0.432 659 L N 4.301 125.503 121.223 -0.035 0.000 2.385 659 L HA 0.562 4.902 4.340 0.000 0.000 0.273 659 L C -0.096 176.786 176.870 0.021 0.000 0.990 659 L CA -0.985 53.855 54.840 0.000 0.000 0.821 659 L CB 1.813 43.890 42.059 0.030 0.000 1.279 659 L HN 0.646 nan 8.230 nan 0.000 0.412 660 N N 1.504 120.228 118.700 0.039 0.000 2.322 660 N HA 0.111 4.852 4.740 0.000 0.000 0.270 660 N C 0.994 176.530 175.510 0.043 0.000 1.286 660 N CA -0.212 52.860 53.050 0.036 0.000 0.948 660 N CB 0.273 38.784 38.487 0.039 0.000 1.164 660 N HN 0.421 nan 8.380 nan 0.000 0.551 661 V N -3.348 116.587 119.914 0.035 0.000 2.295 661 V HA 0.020 4.140 4.120 0.000 0.000 0.246 661 V C 1.993 178.110 176.094 0.039 0.000 1.049 661 V CA 2.036 64.355 62.300 0.033 0.000 1.024 661 V CB -1.659 30.179 31.823 0.024 0.000 0.648 661 V HN 0.737 nan 8.190 nan 0.000 0.447 662 G N -0.272 108.552 108.800 0.040 0.000 2.418 662 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 662 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 662 G C 1.461 176.393 174.900 0.053 0.000 1.158 662 G CA 0.912 46.036 45.100 0.039 0.000 0.771 662 G HN 0.633 nan 8.290 nan 0.000 0.545 663 E N -0.428 119.824 120.200 0.087 0.000 2.072 663 E HA -0.046 4.304 4.350 0.000 0.000 0.191 663 E C 2.361 179.042 176.600 0.135 0.000 0.985 663 E CA 0.497 56.986 56.400 0.149 0.000 0.801 663 E CB -0.147 29.709 29.700 0.261 0.000 0.750 663 E HN 0.311 nan 8.360 nan 0.000 0.452 664 L N 1.418 122.699 121.223 0.096 0.000 2.046 664 L HA -0.241 4.100 4.340 0.000 0.000 0.208 664 L C 2.447 179.358 176.870 0.069 0.000 1.077 664 L CA 1.869 56.756 54.840 0.078 0.000 0.747 664 L CB -0.520 41.571 42.059 0.053 0.000 0.896 664 L HN 0.045 nan 8.230 nan 0.000 0.432 665 Q N -0.346 119.486 119.800 0.055 0.000 2.014 665 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 665 Q C 2.149 178.175 176.000 0.044 0.000 0.993 665 Q CA 2.196 58.024 55.803 0.043 0.000 0.850 665 Q CB -0.149 28.608 28.738 0.032 0.000 0.916 665 Q HN 0.328 nan 8.270 nan 0.000 0.417 666 K N -0.007 120.416 120.400 0.038 0.000 2.063 666 K HA -0.160 4.160 4.320 0.000 0.000 0.208 666 K C 2.106 178.740 176.600 0.057 0.000 1.048 666 K CA 1.218 57.518 56.287 0.022 0.000 0.928 666 K CB -0.683 31.798 32.500 -0.033 0.000 0.713 666 K HN 0.309 nan 8.250 nan 0.000 0.442 667 L N 1.401 122.679 121.223 0.092 0.000 2.046 667 L HA -0.107 4.233 4.340 0.000 0.000 0.208 667 L C 2.116 179.066 176.870 0.133 0.000 1.077 667 L CA 1.437 56.361 54.840 0.141 0.000 0.747 667 L CB -0.394 41.754 42.059 0.147 0.000 0.896 667 L HN 0.063 nan 8.230 nan 0.000 0.432 668 I N -0.665 119.961 120.570 0.093 0.000 2.286 668 I HA -0.240 3.930 4.170 0.000 0.000 0.245 668 I C 2.399 178.552 176.117 0.061 0.000 1.104 668 I CA 1.170 62.516 61.300 0.076 0.000 1.397 668 I CB -0.235 37.800 38.000 0.059 0.000 1.072 668 I HN 0.328 nan 8.210 nan 0.000 0.417 669 E N 0.611 120.841 120.200 0.050 0.000 2.058 669 E HA -0.199 4.151 4.350 0.000 0.000 0.194 669 E C 2.282 178.905 176.600 0.037 0.000 0.997 669 E CA 1.329 57.751 56.400 0.036 0.000 0.801 669 E CB -0.403 29.313 29.700 0.027 0.000 0.746 669 E HN 0.595 nan 8.360 nan 0.000 0.450 670 G N 0.731 109.564 108.800 0.055 0.000 2.446 670 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 670 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 670 G C 1.735 176.652 174.900 0.028 0.000 1.168 670 G CA 0.937 46.071 45.100 0.056 0.000 0.771 670 G HN 0.132 nan 8.290 nan 0.000 0.551 671 V N 1.586 121.531 119.914 0.051 0.000 2.270 671 V HA -0.178 3.942 4.120 0.000 0.000 0.245 671 V C 3.286 179.378 176.094 -0.002 0.000 1.043 671 V CA 2.403 64.707 62.300 0.006 0.000 1.014 671 V CB -0.471 31.398 31.823 0.075 0.000 0.645 671 V HN 0.623 nan 8.190 nan 0.000 0.447 672 S N -0.207 115.506 115.700 0.021 0.000 2.382 672 S HA -0.247 4.223 4.470 0.000 0.000 0.228 672 S C 1.813 176.415 174.600 0.003 0.000 1.027 672 S CA 1.843 60.052 58.200 0.015 0.000 0.991 672 S CB -0.459 62.755 63.200 0.024 0.000 0.823 672 S HN 0.710 nan 8.310 nan 0.000 0.469 673 E N 0.592 120.792 120.200 0.000 0.000 2.072 673 E HA -0.096 4.254 4.350 0.000 0.000 0.190 673 E C 2.168 178.756 176.600 -0.020 0.000 0.982 673 E CA 1.173 57.569 56.400 -0.007 0.000 0.803 673 E CB -0.142 29.556 29.700 -0.004 0.000 0.755 673 E HN 0.565 nan 8.360 nan 0.000 0.453 674 E N 0.813 120.995 120.200 -0.030 0.000 2.106 674 E HA -0.110 4.241 4.350 0.000 0.000 0.192 674 E C 1.802 178.371 176.600 -0.052 0.000 0.984 674 E CA 1.115 57.485 56.400 -0.049 0.000 0.806 674 E CB -0.122 29.533 29.700 -0.074 0.000 0.750 674 E HN 0.239 nan 8.360 nan 0.000 0.458 675 A N 0.640 123.435 122.820 -0.042 0.000 1.902 675 A HA -0.211 4.109 4.320 0.000 0.000 0.217 675 A C 2.288 179.858 177.584 -0.024 0.000 1.181 675 A CA 1.787 53.805 52.037 -0.032 0.000 0.623 675 A CB -0.657 18.335 19.000 -0.014 0.000 0.818 675 A HN 0.422 nan 8.150 nan 0.000 0.443 676 M N -0.612 118.978 119.600 -0.016 0.000 2.106 676 M HA -0.234 4.246 4.480 0.000 0.000 0.259 676 M C 1.998 178.284 176.300 -0.024 0.000 1.068 676 M CA 2.063 57.355 55.300 -0.013 0.000 1.100 676 M CB -0.241 32.355 32.600 -0.008 0.000 1.351 676 M HN 0.388 nan 8.290 nan 0.000 0.404 677 K N -0.714 119.666 120.400 -0.034 0.000 2.097 677 K HA -0.102 4.218 4.320 0.000 0.000 0.205 677 K C 1.771 178.338 176.600 -0.056 0.000 1.050 677 K CA 1.366 57.627 56.287 -0.044 0.000 0.938 677 K CB -0.157 32.314 32.500 -0.049 0.000 0.718 677 K HN 0.261 nan 8.250 nan 0.000 0.442 678 V N 2.000 121.878 119.914 -0.059 0.000 2.343 678 V HA -0.251 3.869 4.120 0.000 0.000 0.247 678 V C 2.219 178.274 176.094 -0.066 0.000 1.051 678 V CA 1.611 63.870 62.300 -0.069 0.000 1.036 678 V CB -0.403 31.378 31.823 -0.069 0.000 0.654 678 V HN 0.279 nan 8.190 nan 0.000 0.451 679 L N -0.606 120.589 121.223 -0.046 0.000 2.046 679 L HA -0.241 4.099 4.340 0.000 0.000 0.208 679 L C 2.635 179.480 176.870 -0.041 0.000 1.077 679 L CA 1.610 56.427 54.840 -0.037 0.000 0.747 679 L CB -0.601 41.455 42.059 -0.005 0.000 0.896 679 L HN 0.363 nan 8.230 nan 0.000 0.432 680 Q N -0.061 119.716 119.800 -0.040 0.000 2.291 680 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 680 Q C 1.770 177.733 176.000 -0.062 0.000 0.976 680 Q CA 1.065 56.843 55.803 -0.042 0.000 0.875 680 Q CB 0.027 28.743 28.738 -0.036 0.000 0.927 680 Q HN 0.432 nan 8.270 nan 0.000 0.450 681 K N -0.739 119.615 120.400 -0.076 0.000 2.487 681 K HA 0.066 4.386 4.320 0.000 0.000 0.192 681 K C 0.712 177.246 176.600 -0.109 0.000 1.027 681 K CA 0.481 56.707 56.287 -0.101 0.000 1.054 681 K CB 0.518 32.952 32.500 -0.109 0.000 0.824 681 K HN 0.305 nan 8.250 nan 0.000 0.510 682 G N 1.779 110.525 108.800 -0.091 0.000 2.137 682 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 682 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 682 G C -0.091 174.739 174.900 -0.117 0.000 1.002 682 G CA -0.251 44.794 45.100 -0.091 0.000 0.702 682 G HN 0.219 nan 8.290 nan 0.000 0.515 683 I N 0.702 121.198 120.570 -0.124 0.000 2.378 683 I HA 0.731 4.902 4.170 0.000 0.000 0.291 683 I C 0.286 176.298 176.117 -0.175 0.000 0.992 683 I CA -0.256 60.958 61.300 -0.143 0.000 1.154 683 I CB 1.985 39.919 38.000 -0.110 0.000 1.315 683 I HN 0.495 nan 8.210 nan 0.000 0.448 684 A N 7.204 129.860 122.820 -0.274 0.000 2.582 684 A HA 0.759 5.079 4.320 0.000 0.000 0.297 684 A C -2.842 174.507 177.584 -0.392 0.000 1.059 684 A CA -0.973 50.856 52.037 -0.347 0.000 0.705 684 A CB 1.117 19.780 19.000 -0.561 0.000 1.279 684 A HN 0.460 nan 8.150 nan 0.000 0.404 685 P HA 0.460 nan 4.420 nan 0.000 0.274 685 P C -0.441 176.855 177.300 -0.006 0.000 1.246 685 P CA -0.250 62.870 63.100 0.033 0.000 0.795 685 P CB 0.732 32.531 31.700 0.166 0.000 1.006 686 V N 2.230 122.144 119.914 0.001 0.000 2.461 686 V HA 0.219 4.339 4.120 0.000 0.000 0.275 686 V C 0.644 176.721 176.094 -0.029 0.000 1.047 686 V CA -0.164 62.125 62.300 -0.018 0.000 0.955 686 V CB 0.209 32.024 31.823 -0.014 0.000 0.988 686 V HN 0.333 nan 8.190 nan 0.000 0.471 687 I N 6.153 126.712 120.570 -0.019 0.000 2.433 687 I HA 0.470 4.640 4.170 0.000 0.000 0.292 687 I C -0.531 175.606 176.117 0.034 0.000 1.001 687 I CA -0.435 60.846 61.300 -0.031 0.000 1.119 687 I CB 1.701 39.690 38.000 -0.018 0.000 1.289 687 I HN 0.343 nan 8.210 nan 0.000 0.438 688 L N 6.882 128.111 121.223 0.009 0.000 2.322 688 L HA 0.613 4.954 4.340 0.000 0.000 0.281 688 L C -0.566 176.334 176.870 0.051 0.000 1.014 688 L CA -0.651 54.217 54.840 0.046 0.000 0.815 688 L CB 1.859 43.954 42.059 0.060 0.000 1.247 688 L HN 0.455 nan 8.230 nan 0.000 0.421 689 I N 4.100 124.718 120.570 0.081 0.000 2.389 689 I HA 0.517 4.688 4.170 0.000 0.000 0.288 689 I C -0.146 175.962 176.117 -0.015 0.000 0.999 689 I CA -0.717 60.571 61.300 -0.021 0.000 1.129 689 I CB 1.949 39.867 38.000 -0.135 0.000 1.288 689 I HN 0.405 nan 8.210 nan 0.000 0.444 690 V N 2.722 122.528 119.914 -0.180 0.000 3.158 690 V HA 0.606 4.726 4.120 0.000 0.000 0.311 690 V C -0.405 175.307 176.094 -0.638 0.000 1.181 690 V CA -0.882 61.286 62.300 -0.220 0.000 1.054 690 V CB 1.851 33.649 31.823 -0.042 0.000 1.085 690 V HN 0.830 nan 8.190 nan 0.000 0.446 691 E N 0.942 120.900 120.200 -0.403 0.000 2.374 691 E HA 0.355 4.705 4.350 0.000 0.000 0.260 691 E C -2.103 174.397 176.600 -0.167 0.000 1.101 691 E CA -1.360 54.868 56.400 -0.287 0.000 0.907 691 E CB 0.706 30.419 29.700 0.022 0.000 1.014 691 E HN 0.443 nan 8.360 nan 0.000 0.427 692 P HA -0.214 nan 4.420 nan 0.000 0.216 692 P C 0.777 178.046 177.300 -0.052 0.000 1.157 692 P CA 1.347 64.412 63.100 -0.058 0.000 0.880 692 P CB 0.051 31.739 31.700 -0.021 0.000 0.791 693 N N -1.151 117.522 118.700 -0.046 0.000 2.364 693 N HA -0.077 4.663 4.740 0.000 0.000 0.183 693 N C 1.440 176.914 175.510 -0.061 0.000 1.022 693 N CA 0.925 53.947 53.050 -0.046 0.000 0.883 693 N CB -0.459 38.003 38.487 -0.041 0.000 0.965 693 N HN 0.238 nan 8.380 nan 0.000 0.438 694 L N -0.508 120.670 121.223 -0.075 0.000 2.590 694 L HA 0.184 4.524 4.340 0.000 0.000 0.227 694 L C 2.323 179.151 176.870 -0.070 0.000 1.099 694 L CA -0.074 54.713 54.840 -0.089 0.000 0.872 694 L CB 0.062 42.048 42.059 -0.122 0.000 1.088 694 L HN 0.006 nan 8.230 nan 0.000 0.479 695 R N 0.683 121.146 120.500 -0.060 0.000 2.070 695 R HA -0.165 4.176 4.340 0.000 0.000 0.232 695 R C 2.255 178.543 176.300 -0.020 0.000 1.138 695 R CA 1.409 57.484 56.100 -0.042 0.000 0.936 695 R CB 0.050 30.323 30.300 -0.045 0.000 0.839 695 R HN 0.057 nan 8.270 nan 0.000 0.429 696 K N 0.217 120.605 120.400 -0.019 0.000 2.057 696 K HA -0.040 4.280 4.320 0.000 0.000 0.206 696 K C 1.892 178.484 176.600 -0.013 0.000 1.050 696 K CA 1.435 57.717 56.287 -0.009 0.000 0.935 696 K CB -0.353 32.139 32.500 -0.014 0.000 0.715 696 K HN 0.237 nan 8.250 nan 0.000 0.439 697 A N 1.051 123.854 122.820 -0.028 0.000 1.902 697 A HA -0.166 4.154 4.320 0.000 0.000 0.217 697 A C 2.140 179.708 177.584 -0.027 0.000 1.181 697 A CA 1.255 53.271 52.037 -0.034 0.000 0.623 697 A CB -0.486 18.482 19.000 -0.054 0.000 0.818 697 A HN 0.252 nan 8.150 nan 0.000 0.443 698 L N -0.511 120.695 121.223 -0.029 0.000 2.072 698 L HA -0.028 4.312 4.340 0.000 0.000 0.205 698 L C 2.679 179.565 176.870 0.026 0.000 1.079 698 L CA 2.263 57.096 54.840 -0.010 0.000 0.752 698 L CB -0.903 41.147 42.059 -0.016 0.000 0.906 698 L HN 0.376 nan 8.230 nan 0.000 0.436 699 S N -0.426 115.289 115.700 0.025 0.000 2.359 699 S HA -0.197 4.273 4.470 0.000 0.000 0.224 699 S C 1.858 176.485 174.600 0.046 0.000 1.035 699 S CA 1.579 59.803 58.200 0.040 0.000 1.018 699 S CB -0.272 62.953 63.200 0.043 0.000 0.876 699 S HN 0.571 nan 8.310 nan 0.000 0.448 700 N N 1.052 119.770 118.700 0.030 0.000 2.084 700 N HA -0.102 4.638 4.740 0.000 0.000 0.190 700 N C 1.851 177.377 175.510 0.027 0.000 1.030 700 N CA 1.305 54.371 53.050 0.026 0.000 0.849 700 N CB -0.793 37.696 38.487 0.004 0.000 1.012 700 N HN 0.421 nan 8.380 nan 0.000 0.423 701 Q N 0.165 119.978 119.800 0.021 0.000 2.084 701 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 701 Q C 1.828 177.851 176.000 0.038 0.000 0.978 701 Q CA 1.220 57.038 55.803 0.024 0.000 0.844 701 Q CB -0.138 28.611 28.738 0.017 0.000 0.898 701 Q HN 0.239 nan 8.270 nan 0.000 0.426 702 M N 0.324 119.953 119.600 0.048 0.000 2.086 702 M HA -0.161 4.320 4.480 0.000 0.000 0.261 702 M C 2.010 178.337 176.300 0.044 0.000 1.067 702 M CA 2.145 57.477 55.300 0.054 0.000 1.116 702 M CB -1.347 31.289 32.600 0.060 0.000 1.348 702 M HN 0.488 nan 8.290 nan 0.000 0.407 703 E N -0.039 120.189 120.200 0.046 0.000 2.204 703 E HA -0.211 4.139 4.350 0.000 0.000 0.194 703 E C 1.732 178.354 176.600 0.038 0.000 0.989 703 E CA 1.067 57.494 56.400 0.044 0.000 0.824 703 E CB -0.396 29.345 29.700 0.068 0.000 0.756 703 E HN 0.613 nan 8.360 nan 0.000 0.477 704 Q N 0.198 120.020 119.800 0.036 0.000 2.311 704 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 704 Q C 1.918 177.935 176.000 0.028 0.000 0.954 704 Q CA 1.116 56.936 55.803 0.028 0.000 0.885 704 Q CB 0.138 28.890 28.738 0.023 0.000 0.963 704 Q HN 0.457 nan 8.270 nan 0.000 0.471 705 A N 0.321 123.160 122.820 0.033 0.000 2.238 705 A HA 0.062 4.382 4.320 0.000 0.000 0.210 705 A C 0.393 177.996 177.584 0.032 0.000 1.179 705 A CA -0.106 51.951 52.037 0.034 0.000 0.827 705 A CB 0.156 19.180 19.000 0.041 0.000 0.856 705 A HN 0.259 nan 8.150 nan 0.000 0.488 706 R N -1.224 119.294 120.500 0.031 0.000 3.776 706 R HA -0.121 4.219 4.340 0.000 0.000 0.312 706 R C -0.813 175.505 176.300 0.030 0.000 1.181 706 R CA 0.748 56.865 56.100 0.028 0.000 0.836 706 R CB -2.171 28.145 30.300 0.027 0.000 1.324 706 R HN 0.387 nan 8.270 nan 0.000 0.501 707 I N 1.367 121.957 120.570 0.034 0.000 2.312 707 I HA 0.077 4.247 4.170 0.000 0.000 0.291 707 I C 0.712 176.849 176.117 0.033 0.000 1.031 707 I CA -0.532 60.789 61.300 0.036 0.000 1.293 707 I CB 0.955 38.981 38.000 0.043 0.000 1.403 707 I HN -0.066 nan 8.210 nan 0.000 0.484 708 D N 7.488 127.909 120.400 0.035 0.000 2.483 708 D HA 0.325 4.965 4.640 0.000 0.000 0.220 708 D C -0.343 175.982 176.300 0.041 0.000 1.173 708 D CA 0.025 54.048 54.000 0.038 0.000 0.964 708 D CB 0.260 41.091 40.800 0.053 0.000 1.046 708 D HN 0.352 nan 8.370 nan 0.000 0.517 709 V N 0.372 120.302 119.914 0.026 0.000 3.102 709 V HA 0.685 4.805 4.120 0.000 0.000 0.312 709 V C -0.323 175.761 176.094 -0.016 0.000 1.135 709 V CA -0.969 61.337 62.300 0.010 0.000 1.022 709 V CB 1.923 33.752 31.823 0.011 0.000 1.056 709 V HN -0.023 nan 8.190 nan 0.000 0.436 710 V N 2.093 121.964 119.914 -0.072 0.000 2.427 710 V HA 0.557 4.677 4.120 0.000 0.000 0.286 710 V C -0.137 175.878 176.094 -0.132 0.000 1.034 710 V CA -0.425 61.777 62.300 -0.163 0.000 0.893 710 V CB 1.566 33.123 31.823 -0.444 0.000 0.982 710 V HN 0.768 nan 8.190 nan 0.000 0.452 711 V N 6.636 126.498 119.914 -0.088 0.000 2.384 711 V HA 0.515 4.635 4.120 0.000 0.000 0.287 711 V C -0.164 175.890 176.094 -0.067 0.000 1.020 711 V CA -0.415 61.859 62.300 -0.043 0.000 0.850 711 V CB 1.408 33.237 31.823 0.010 0.000 0.987 711 V HN 0.609 nan 8.190 nan 0.000 0.436 712 L N 3.306 124.485 121.223 -0.073 0.000 2.333 712 L HA 0.676 5.017 4.340 0.000 0.000 0.269 712 L C 0.254 177.068 176.870 -0.093 0.000 1.010 712 L CA -0.381 54.419 54.840 -0.067 0.000 0.818 712 L CB 2.317 44.338 42.059 -0.063 0.000 1.306 712 L HN 0.704 nan 8.230 nan 0.000 0.430 713 S N -0.837 114.814 115.700 -0.082 0.000 2.608 713 S HA 0.273 4.743 4.470 0.000 0.000 0.291 713 S C 0.869 175.396 174.600 -0.122 0.000 1.146 713 S CA -0.316 57.794 58.200 -0.150 0.000 1.043 713 S CB 0.846 63.996 63.200 -0.084 0.000 1.037 713 S HN 0.680 nan 8.310 nan 0.000 0.520 714 H N 2.278 121.315 119.070 -0.055 0.000 2.457 714 H HA -0.026 4.530 4.556 0.000 0.000 0.297 714 H C 2.058 177.346 175.328 -0.067 0.000 1.092 714 H CA 1.316 57.309 56.048 -0.091 0.000 1.309 714 H CB -0.021 29.688 29.762 -0.089 0.000 1.382 714 H HN 0.697 nan 8.280 nan 0.000 0.535 715 A N 0.730 123.588 122.820 0.063 0.000 2.209 715 A HA -0.095 4.225 4.320 0.000 0.000 0.212 715 A C 1.495 179.102 177.584 0.037 0.000 1.158 715 A CA 1.011 53.072 52.037 0.040 0.000 0.742 715 A CB 0.016 19.032 19.000 0.027 0.000 0.790 715 A HN 0.472 nan 8.150 nan 0.000 0.472 716 E N -0.624 119.602 120.200 0.043 0.000 2.501 716 E HA 0.261 4.611 4.350 0.000 0.000 0.201 716 E C -0.674 175.986 176.600 0.101 0.000 1.016 716 E CA -0.261 56.180 56.400 0.068 0.000 0.920 716 E CB 0.396 30.141 29.700 0.075 0.000 1.023 716 E HN 0.489 nan 8.360 nan 0.000 0.474 717 L N 1.880 123.149 121.223 0.077 0.000 2.264 717 L HA 0.285 4.625 4.340 0.000 0.000 0.289 717 L C -0.110 176.837 176.870 0.128 0.000 1.044 717 L CA -0.764 54.148 54.840 0.119 0.000 0.807 717 L CB 0.737 42.732 42.059 -0.107 0.000 1.192 717 L HN -0.059 nan 8.230 nan 0.000 0.425 718 D N 6.376 126.929 120.400 0.255 0.000 2.365 718 D HA 0.146 4.787 4.640 0.000 0.000 0.237 718 D C -1.465 174.984 176.300 0.248 0.000 1.190 718 D CA -2.027 52.086 54.000 0.190 0.000 0.867 718 D CB 1.462 42.352 40.800 0.150 0.000 1.050 718 D HN 0.250 nan 8.370 nan 0.000 0.491 719 P HA -0.055 nan 4.420 nan 0.000 0.239 719 P C 0.508 177.889 177.300 0.135 0.000 1.184 719 P CA 0.339 63.502 63.100 0.105 0.000 0.760 719 P CB 0.418 32.131 31.700 0.021 0.000 0.884 720 N N -0.474 118.301 118.700 0.126 0.000 2.494 720 N HA 0.015 4.755 4.740 0.000 0.000 0.182 720 N C 0.616 176.188 175.510 0.102 0.000 1.076 720 N CA 0.529 53.635 53.050 0.093 0.000 0.908 720 N CB 0.127 38.650 38.487 0.061 0.000 0.967 720 N HN 0.158 nan 8.380 nan 0.000 0.449 721 S N 0.733 116.527 115.700 0.157 0.000 2.713 721 S HA 0.332 4.802 4.470 0.000 0.000 0.283 721 S C 0.075 174.749 174.600 0.124 0.000 1.161 721 S CA -0.760 57.481 58.200 0.067 0.000 0.999 721 S CB 1.228 64.381 63.200 -0.078 0.000 1.039 721 S HN 0.119 nan 8.310 nan 0.000 0.548 722 N N 0.391 119.075 118.700 -0.027 0.000 2.473 722 N HA 0.540 5.280 4.740 0.000 0.000 0.291 722 N C -1.383 174.049 175.510 -0.129 0.000 1.083 722 N CA -0.023 53.055 53.050 0.047 0.000 0.951 722 N CB 0.598 39.099 38.487 0.022 0.000 1.164 722 N HN 0.350 nan 8.380 nan 0.000 0.480 723 F N 0.028 120.051 119.950 0.120 0.000 2.577 723 F HA 0.382 4.910 4.527 0.000 0.000 0.318 723 F C 0.432 176.359 175.800 0.212 0.000 1.065 723 F CA -0.748 57.383 58.000 0.219 0.000 0.929 723 F CB 1.999 41.151 39.000 0.253 0.000 1.237 723 F HN 0.306 nan 8.300 nan 0.000 0.468 724 E N 1.406 121.832 120.200 0.376 0.000 2.274 724 E HA 0.651 5.001 4.350 0.000 0.000 0.269 724 E C -1.655 174.735 176.600 -0.350 0.000 0.891 724 E CA -0.837 55.604 56.400 0.069 0.000 0.784 724 E CB 1.625 31.318 29.700 -0.011 0.000 1.225 724 E HN 0.742 nan 8.360 nan 0.000 0.412 725 A N 5.262 127.778 122.820 -0.506 0.000 2.362 725 A HA 0.300 4.621 4.320 0.000 0.000 0.276 725 A C 0.593 177.879 177.584 -0.497 0.000 1.153 725 A CA -0.262 51.207 52.037 -0.946 0.000 0.813 725 A CB 0.224 18.940 19.000 -0.473 0.000 1.081 725 A HN 0.834 nan 8.150 nan 0.000 0.507 726 L N 2.374 123.303 121.223 -0.489 0.000 2.416 726 L HA 0.357 4.698 4.340 0.000 0.000 0.216 726 L C 1.232 177.987 176.870 -0.191 0.000 1.098 726 L CA 0.828 55.509 54.840 -0.266 0.000 0.840 726 L CB -0.051 41.878 42.059 -0.217 0.000 0.981 726 L HN 0.888 nan 8.230 nan 0.000 0.462 727 G N -0.672 108.011 108.800 -0.196 0.000 2.316 727 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 727 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 727 G C -1.290 173.557 174.900 -0.089 0.000 1.399 727 G CA -0.123 44.910 45.100 -0.112 0.000 0.833 727 G HN -0.139 nan 8.290 nan 0.000 0.565 728 T N -1.355 113.184 114.554 -0.026 0.000 2.848 728 T HA 0.696 5.046 4.350 0.000 0.000 0.285 728 T C -0.276 174.424 174.700 -0.000 0.000 0.995 728 T CA -0.581 61.507 62.100 -0.021 0.000 0.970 728 T CB 1.288 70.175 68.868 0.033 0.000 0.976 728 T HN 0.586 nan 8.240 nan 0.000 0.441 729 I N 3.425 123.900 120.570 -0.160 0.000 2.416 729 I HA 0.285 4.455 4.170 0.000 0.000 0.288 729 I C -0.079 175.992 176.117 -0.077 0.000 1.051 729 I CA -0.563 60.654 61.300 -0.138 0.000 1.375 729 I CB 0.461 38.191 38.000 -0.449 0.000 1.407 729 I HN 0.680 nan 8.210 nan 0.000 0.516 730 H N 6.118 125.197 119.070 0.015 0.000 2.595 730 H HA 0.391 4.947 4.556 0.000 0.000 0.313 730 H C 0.568 175.921 175.328 0.042 0.000 1.023 730 H CA -0.387 55.686 56.048 0.042 0.000 1.218 730 H CB 1.264 31.031 29.762 0.007 0.000 1.403 730 H HN 0.522 nan 8.280 nan 0.000 0.477 731 I N 0.985 121.624 120.570 0.114 0.000 3.035 731 I HA -0.054 4.116 4.170 0.000 0.000 0.271 731 I C 0.250 176.314 176.117 -0.088 0.000 1.190 731 I CA 0.064 61.380 61.300 0.026 0.000 1.472 731 I CB -0.028 37.971 38.000 -0.003 0.000 1.116 731 I HN 0.601 nan 8.210 nan 0.000 0.443 732 N N 0.000 118.655 118.700 -0.076 0.000 1.763 732 N HA 0.000 4.740 4.740 0.000 0.000 0.220 732 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 732 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 732 N HN 0.000 nan 8.380 nan 0.000 0.667