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 1u2j_1_F DATA FIRST_RESID 432 DATA SEQUENCE LIWQDPLPQP IYNPTEQDII DLKFAIADSG LSVSELVSVA WASASTFRGG DATA SEQUENCE DKRGGANGAR LALMPQRDWD VNAAAVRALP VLEKIQKESG KASLADIIVL DATA SEQUENCE AGVVGVEKAA SAAGLSIHVP FAPGRVDARQ DQTDIEMFEL LEPIADGFRN DATA SEQUENCE YRARLDVSTT ESLLIDKAQQ LTLTAPEMTA LVGGMRVLGA NFDGSKNGVF DATA SEQUENCE TDRVGVLSND FFVNLLDMRY EWKATDESKE LFEGRDRETG EVKFTASRAD DATA SEQUENCE LVFGSNSVLR AVAEVYASSD AHEKFVKDFV AAWVKVMNLD RFDLL 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 432 L HA 0.000 nan 4.340 nan 0.000 0.249 432 L C 0.000 176.871 176.870 0.001 0.000 1.165 432 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 432 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 433 I N 0.130 120.720 120.570 0.033 0.000 2.163 433 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 433 I C 0.850 177.034 176.117 0.113 0.000 1.081 433 I CA 1.370 62.706 61.300 0.061 0.000 1.353 433 I CB -0.006 38.039 38.000 0.074 0.000 1.054 433 I HN 0.346 nan 8.210 nan 0.000 0.407 434 W N 2.956 124.224 121.300 -0.053 0.000 2.438 434 W HA 0.324 4.984 4.660 -0.000 0.000 0.324 434 W C -0.846 175.638 176.519 -0.057 0.000 1.119 434 W CA -0.273 57.038 57.345 -0.056 0.000 1.221 434 W CB 1.335 30.749 29.460 -0.077 0.000 1.253 434 W HN 0.093 nan 8.180 nan 0.000 0.555 435 Q N 4.203 123.584 119.800 -0.698 0.000 2.275 435 Q HA 0.103 4.443 4.340 -0.000 0.000 0.266 435 Q C -1.189 174.439 176.000 -0.621 0.000 1.002 435 Q CA -0.555 54.971 55.803 -0.461 0.000 0.761 435 Q CB 2.193 30.765 28.738 -0.277 0.000 1.255 435 Q HN 0.434 nan 8.270 nan 0.000 0.446 436 D N 5.072 125.321 120.400 -0.251 0.000 2.339 436 D HA 0.205 4.845 4.640 -0.000 0.000 0.256 436 D C -1.933 174.364 176.300 -0.005 0.000 1.214 436 D CA -0.941 53.043 54.000 -0.027 0.000 0.877 436 D CB 0.901 41.851 40.800 0.251 0.000 1.111 436 D HN 0.189 nan 8.370 nan 0.000 0.478 437 P HA 0.287 nan 4.420 nan 0.000 0.282 437 P C -0.848 176.468 177.300 0.027 0.000 1.249 437 P CA -0.687 62.398 63.100 -0.024 0.000 0.806 437 P CB 1.377 33.043 31.700 -0.056 0.000 0.984 438 L N 3.831 125.068 121.223 0.022 0.000 2.354 438 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 438 L C -1.975 174.900 176.870 0.009 0.000 1.005 438 L CA -2.244 52.612 54.840 0.027 0.000 0.819 438 L CB 1.004 43.087 42.059 0.041 0.000 1.311 438 L HN 0.341 nan 8.230 nan 0.000 0.423 439 P HA 0.239 nan 4.420 nan 0.000 0.276 439 P C -0.679 176.617 177.300 -0.007 0.000 1.261 439 P CA -0.635 62.460 63.100 -0.007 0.000 0.800 439 P CB 0.819 32.512 31.700 -0.011 0.000 1.066 440 Q N 0.839 120.629 119.800 -0.017 0.000 2.454 440 Q HA 0.217 4.557 4.340 -0.000 0.000 0.247 440 Q C -2.019 173.966 176.000 -0.025 0.000 1.028 440 Q CA -0.909 54.883 55.803 -0.018 0.000 0.910 440 Q CB -0.755 27.968 28.738 -0.025 0.000 1.276 440 Q HN 0.315 nan 8.270 nan 0.000 0.489 441 P HA 0.001 nan 4.420 nan 0.000 0.268 441 P C -0.576 176.678 177.300 -0.077 0.000 1.204 441 P CA 0.149 63.238 63.100 -0.018 0.000 0.768 441 P CB 0.520 32.224 31.700 0.007 0.000 0.842 442 I N 1.717 122.186 120.570 -0.169 0.000 4.081 442 I HA 0.234 4.404 4.170 -0.000 0.000 0.333 442 I C -0.138 175.652 176.117 -0.545 0.000 1.413 442 I CA -0.641 60.449 61.300 -0.351 0.000 1.110 442 I CB -1.023 36.704 38.000 -0.455 0.000 1.082 442 I HN 0.304 nan 8.210 nan 0.000 0.402 443 Y N 1.470 121.773 120.300 0.004 0.000 2.605 443 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 443 Y C 0.130 176.035 175.900 0.009 0.000 1.036 443 Y CA -1.221 56.884 58.100 0.009 0.000 1.065 443 Y CB 1.645 40.114 38.460 0.015 0.000 1.288 443 Y HN 0.109 nan 8.280 nan 0.000 0.481 444 N N 0.660 119.475 118.700 0.192 0.000 2.549 444 N HA 0.269 5.009 4.740 -0.000 0.000 0.290 444 N C -3.541 172.032 175.510 0.106 0.000 1.122 444 N CA -1.874 51.255 53.050 0.131 0.000 0.885 444 N CB 1.765 40.297 38.487 0.075 0.000 1.455 444 N HN 0.210 nan 8.380 nan 0.000 0.521 445 P HA 0.097 nan 4.420 nan 0.000 0.268 445 P C 0.250 177.589 177.300 0.065 0.000 1.204 445 P CA 0.162 63.302 63.100 0.067 0.000 0.768 445 P CB 0.466 32.210 31.700 0.074 0.000 0.842 446 T N -0.816 113.768 114.554 0.049 0.000 2.828 446 T HA 0.088 4.438 4.350 -0.000 0.000 0.290 446 T C 1.436 176.167 174.700 0.051 0.000 1.019 446 T CA -0.609 61.517 62.100 0.043 0.000 1.031 446 T CB 0.762 69.647 68.868 0.029 0.000 1.001 446 T HN 0.440 nan 8.240 nan 0.000 0.531 447 E N 0.833 121.064 120.200 0.051 0.000 2.055 447 E HA -0.364 3.986 4.350 -0.000 0.000 0.209 447 E C 1.977 178.605 176.600 0.046 0.000 1.036 447 E CA 1.753 58.189 56.400 0.060 0.000 0.849 447 E CB -0.597 29.134 29.700 0.051 0.000 0.767 447 E HN 0.764 nan 8.360 nan 0.000 0.461 448 Q N 1.290 121.106 119.800 0.027 0.000 2.173 448 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 448 Q C 1.704 177.706 176.000 0.003 0.000 0.989 448 Q CA 2.048 57.858 55.803 0.011 0.000 0.872 448 Q CB -0.271 28.467 28.738 0.000 0.000 0.909 448 Q HN 0.218 nan 8.270 nan 0.000 0.420 449 D N -0.653 119.752 120.400 0.008 0.000 2.158 449 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 449 D C 1.518 177.814 176.300 -0.005 0.000 0.995 449 D CA 1.064 55.063 54.000 -0.001 0.000 0.846 449 D CB -0.058 40.748 40.800 0.010 0.000 0.941 449 D HN 0.305 nan 8.370 nan 0.000 0.456 450 I N 0.344 120.923 120.570 0.016 0.000 2.333 450 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 450 I C 2.434 178.537 176.117 -0.024 0.000 1.106 450 I CA 0.481 61.781 61.300 -0.001 0.000 1.411 450 I CB -0.820 37.218 38.000 0.065 0.000 1.082 450 I HN 0.009 nan 8.210 nan 0.000 0.420 451 I N 0.800 121.375 120.570 0.008 0.000 2.493 451 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 451 I C 1.559 177.697 176.117 0.036 0.000 1.160 451 I CA 1.457 62.770 61.300 0.023 0.000 1.445 451 I CB -0.254 37.765 38.000 0.032 0.000 1.086 451 I HN 0.174 nan 8.210 nan 0.000 0.433 452 D N -0.111 120.291 120.400 0.003 0.000 2.305 452 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 452 D C 2.194 178.505 176.300 0.019 0.000 0.974 452 D CA 0.450 54.444 54.000 -0.010 0.000 0.871 452 D CB 0.197 40.952 40.800 -0.075 0.000 0.947 452 D HN 0.206 nan 8.370 nan 0.000 0.516 453 L N 0.564 121.779 121.223 -0.013 0.000 2.056 453 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 453 L C 2.207 179.069 176.870 -0.014 0.000 1.078 453 L CA 1.058 55.879 54.840 -0.031 0.000 0.749 453 L CB -0.193 41.814 42.059 -0.087 0.000 0.901 453 L HN -0.026 nan 8.230 nan 0.000 0.433 454 K N -0.206 120.180 120.400 -0.023 0.000 1.977 454 K HA -0.276 4.044 4.320 -0.000 0.000 0.218 454 K C 2.071 178.701 176.600 0.050 0.000 1.051 454 K CA 2.190 58.465 56.287 -0.020 0.000 0.953 454 K CB -0.640 31.846 32.500 -0.022 0.000 0.727 454 K HN 0.076 nan 8.250 nan 0.000 0.445 455 F N 1.402 121.319 119.950 -0.055 0.000 2.082 455 F HA -0.374 4.153 4.527 -0.000 0.000 0.298 455 F C 2.151 177.927 175.800 -0.041 0.000 1.091 455 F CA 1.907 59.883 58.000 -0.041 0.000 1.230 455 F CB -0.175 38.806 39.000 -0.032 0.000 0.983 455 F HN 0.115 nan 8.300 nan 0.000 0.485 456 A N 0.224 123.239 122.820 0.326 0.000 2.014 456 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 456 A C 2.190 179.807 177.584 0.055 0.000 1.163 456 A CA 1.430 53.598 52.037 0.218 0.000 0.652 456 A CB -0.828 18.251 19.000 0.131 0.000 0.808 456 A HN 0.509 nan 8.150 nan 0.000 0.449 457 I N -0.506 120.069 120.570 0.009 0.000 2.286 457 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 457 I C 2.690 178.771 176.117 -0.060 0.000 1.104 457 I CA 1.366 62.647 61.300 -0.031 0.000 1.397 457 I CB -0.804 37.167 38.000 -0.049 0.000 1.072 457 I HN 0.352 nan 8.210 nan 0.000 0.417 458 A N -0.013 122.750 122.820 -0.097 0.000 2.206 458 A HA -0.160 4.160 4.320 -0.000 0.000 0.211 458 A C 1.500 178.972 177.584 -0.187 0.000 1.158 458 A CA 1.337 53.291 52.037 -0.139 0.000 0.761 458 A CB -0.518 18.385 19.000 -0.163 0.000 0.801 458 A HN 0.478 nan 8.150 nan 0.000 0.473 459 D N -1.299 118.986 120.400 -0.193 0.000 2.479 459 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 459 D C 1.339 177.586 176.300 -0.088 0.000 1.177 459 D CA 0.740 54.619 54.000 -0.202 0.000 0.830 459 D CB 0.167 40.759 40.800 -0.346 0.000 1.014 459 D HN 0.243 nan 8.370 nan 0.000 0.503 460 S N -1.060 114.603 115.700 -0.063 0.000 2.575 460 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 460 S C 1.812 176.393 174.600 -0.032 0.000 0.966 460 S CA 0.253 58.434 58.200 -0.032 0.000 0.911 460 S CB -0.013 63.175 63.200 -0.020 0.000 0.780 460 S HN 0.420 nan 8.310 nan 0.000 0.514 461 G N 1.276 110.049 108.800 -0.045 0.000 2.198 461 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 461 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 461 G C -0.133 174.749 174.900 -0.030 0.000 1.025 461 G CA 0.339 45.416 45.100 -0.038 0.000 0.769 461 G HN 0.584 nan 8.290 nan 0.000 0.507 462 L N 1.989 123.193 121.223 -0.031 0.000 2.313 462 L HA 0.396 4.736 4.340 -0.000 0.000 0.282 462 L C 1.581 178.435 176.870 -0.028 0.000 1.092 462 L CA -0.006 54.820 54.840 -0.022 0.000 0.831 462 L CB 0.934 42.983 42.059 -0.016 0.000 1.159 462 L HN 0.479 nan 8.230 nan 0.000 0.442 463 S N 2.485 118.172 115.700 -0.023 0.000 2.580 463 S HA 0.044 4.514 4.470 -0.000 0.000 0.261 463 S C 1.257 175.840 174.600 -0.028 0.000 1.366 463 S CA -0.797 57.387 58.200 -0.027 0.000 0.996 463 S CB 1.004 64.191 63.200 -0.022 0.000 0.902 463 S HN 0.330 nan 8.310 nan 0.000 0.566 464 V N 1.726 121.616 119.914 -0.040 0.000 2.270 464 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 464 V C 3.060 179.133 176.094 -0.035 0.000 1.043 464 V CA 2.232 64.502 62.300 -0.050 0.000 1.014 464 V CB -1.635 30.143 31.823 -0.074 0.000 0.645 464 V HN 1.132 nan 8.190 nan 0.000 0.447 465 S N 0.897 116.576 115.700 -0.035 0.000 2.381 465 S HA -0.368 4.102 4.470 -0.000 0.000 0.230 465 S C 1.841 176.451 174.600 0.015 0.000 1.052 465 S CA 2.566 60.754 58.200 -0.020 0.000 1.068 465 S CB -0.571 62.615 63.200 -0.023 0.000 0.918 465 S HN 0.771 nan 8.310 nan 0.000 0.448 466 E N 0.759 120.968 120.200 0.015 0.000 2.152 466 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 466 E C 2.230 178.863 176.600 0.055 0.000 0.983 466 E CA 1.043 57.464 56.400 0.034 0.000 0.818 466 E CB -0.269 29.442 29.700 0.018 0.000 0.758 466 E HN 0.503 nan 8.360 nan 0.000 0.467 467 L N 0.485 121.732 121.223 0.039 0.000 2.109 467 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 467 L C 2.324 179.266 176.870 0.120 0.000 1.086 467 L CA 0.600 55.471 54.840 0.052 0.000 0.760 467 L CB -0.058 42.007 42.059 0.010 0.000 0.910 467 L HN 0.065 nan 8.230 nan 0.000 0.437 468 V N -1.189 118.792 119.914 0.112 0.000 2.453 468 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 468 V C 2.497 178.808 176.094 0.363 0.000 1.048 468 V CA 1.676 64.110 62.300 0.223 0.000 1.049 468 V CB 0.055 31.908 31.823 0.049 0.000 0.672 468 V HN 0.370 nan 8.190 nan 0.000 0.457 469 S N 0.759 116.598 115.700 0.233 0.000 2.356 469 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 469 S C 2.080 176.835 174.600 0.259 0.000 1.032 469 S CA 1.777 60.130 58.200 0.254 0.000 1.005 469 S CB -0.368 62.930 63.200 0.163 0.000 0.867 469 S HN 0.570 nan 8.310 nan 0.000 0.449 470 V N 1.252 121.275 119.914 0.182 0.000 2.270 470 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 470 V C 2.526 178.701 176.094 0.133 0.000 1.043 470 V CA 1.392 63.770 62.300 0.129 0.000 1.014 470 V CB -1.737 30.132 31.823 0.078 0.000 0.645 470 V HN 0.427 nan 8.190 nan 0.000 0.447 471 A N 0.403 123.330 122.820 0.179 0.000 1.903 471 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 471 A C 2.147 179.783 177.584 0.087 0.000 1.191 471 A CA 2.370 54.500 52.037 0.155 0.000 0.638 471 A CB -1.280 17.902 19.000 0.303 0.000 0.823 471 A HN 0.860 nan 8.150 nan 0.000 0.451 472 W N 0.528 121.864 121.300 0.060 0.000 2.363 472 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 472 W C 2.226 178.739 176.519 -0.009 0.000 1.212 472 W CA 1.860 59.183 57.345 -0.037 0.000 1.260 472 W CB -0.252 29.292 29.460 0.140 0.000 1.131 472 W HN 0.433 nan 8.180 nan 0.000 0.530 473 A N -0.209 122.692 122.820 0.135 0.000 2.015 473 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 473 A C 2.093 179.636 177.584 -0.068 0.000 1.163 473 A CA 1.878 53.951 52.037 0.060 0.000 0.646 473 A CB -0.963 18.113 19.000 0.127 0.000 0.806 473 A HN 0.271 nan 8.150 nan 0.000 0.448 474 S N -0.909 114.737 115.700 -0.090 0.000 2.377 474 S HA 0.136 4.606 4.470 -0.000 0.000 0.223 474 S C 2.110 176.598 174.600 -0.187 0.000 1.030 474 S CA 1.160 59.290 58.200 -0.117 0.000 0.970 474 S CB -0.245 62.906 63.200 -0.083 0.000 0.830 474 S HN 0.725 nan 8.310 nan 0.000 0.473 475 A N 0.857 123.489 122.820 -0.314 0.000 1.975 475 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 475 A C 2.098 179.414 177.584 -0.447 0.000 1.170 475 A CA 1.356 53.156 52.037 -0.395 0.000 0.656 475 A CB -0.619 18.058 19.000 -0.539 0.000 0.821 475 A HN 0.639 nan 8.150 nan 0.000 0.449 476 S N -0.016 115.293 115.700 -0.651 0.000 2.607 476 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 476 S C 1.525 175.959 174.600 -0.276 0.000 0.969 476 S CA 1.254 58.978 58.200 -0.793 0.000 0.927 476 S CB -1.012 61.407 63.200 -1.301 0.000 0.772 476 S HN 0.684 nan 8.310 nan 0.000 0.533 477 T N -1.647 112.846 114.554 -0.102 0.000 3.088 477 T HA 0.193 4.543 4.350 -0.000 0.000 0.259 477 T C 0.316 175.077 174.700 0.101 0.000 1.122 477 T CA -0.489 61.657 62.100 0.075 0.000 1.095 477 T CB -0.823 68.149 68.868 0.172 0.000 0.930 477 T HN 0.317 nan 8.240 nan 0.000 0.508 478 F N 3.764 123.670 119.950 -0.074 0.000 2.629 478 F HA 0.288 4.815 4.527 0.000 0.000 0.377 478 F C 0.518 176.316 175.800 -0.004 0.000 1.101 478 F CA -0.480 57.499 58.000 -0.035 0.000 1.301 478 F CB 0.430 39.371 39.000 -0.098 0.000 1.062 478 F HN 0.006 nan 8.300 nan 0.000 0.583 479 R N 4.434 124.471 120.500 -0.771 0.000 2.502 479 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 479 R C 0.689 176.476 176.300 -0.855 0.000 0.984 479 R CA -0.161 55.622 56.100 -0.528 0.000 0.882 479 R CB 1.289 31.428 30.300 -0.268 0.000 1.180 479 R HN 0.888 nan 8.270 nan 0.000 0.444 480 G N 1.876 110.439 108.800 -0.395 0.000 2.534 480 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 480 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 480 G C 1.214 176.053 174.900 -0.102 0.000 1.128 480 G CA 0.717 45.747 45.100 -0.117 0.000 0.784 480 G HN 0.666 nan 8.290 nan 0.000 0.542 481 G N 1.848 110.572 108.800 -0.128 0.000 2.838 481 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 481 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 481 G C 1.339 176.179 174.900 -0.100 0.000 1.327 481 G CA 1.587 46.632 45.100 -0.093 0.000 0.802 481 G HN 0.521 nan 8.290 nan 0.000 0.658 482 D N -1.581 118.740 120.400 -0.131 0.000 2.369 482 D HA 0.176 4.816 4.640 -0.000 0.000 0.211 482 D C 0.876 177.108 176.300 -0.114 0.000 1.077 482 D CA -0.002 53.939 54.000 -0.099 0.000 0.842 482 D CB 0.248 41.005 40.800 -0.072 0.000 0.947 482 D HN 0.223 nan 8.370 nan 0.000 0.509 483 K N -0.433 119.834 120.400 -0.221 0.000 3.338 483 K HA -0.134 4.186 4.320 -0.000 0.000 0.292 483 K C -0.417 176.160 176.600 -0.039 0.000 1.268 483 K CA 0.344 56.531 56.287 -0.166 0.000 0.853 483 K CB -1.573 30.930 32.500 0.005 0.000 1.342 483 K HN 0.330 nan 8.250 nan 0.000 0.501 484 R N -0.026 120.386 120.500 -0.146 0.000 2.546 484 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 484 R C 1.049 177.374 176.300 0.042 0.000 1.086 484 R CA -0.060 56.040 56.100 -0.000 0.000 1.160 484 R CB 0.652 30.910 30.300 -0.070 0.000 1.138 484 R HN 0.338 nan 8.270 nan 0.000 0.567 485 G N -0.675 108.268 108.800 0.238 0.000 2.725 485 G HA2 0.174 4.134 3.960 -0.000 0.000 0.220 485 G HA3 0.174 4.134 3.960 -0.000 0.000 0.220 485 G C 0.046 175.132 174.900 0.310 0.000 1.357 485 G CA -0.333 44.937 45.100 0.283 0.000 0.866 485 G HN 1.165 nan 8.290 nan 0.000 0.548 486 G N -2.852 106.071 108.800 0.205 0.000 2.592 486 G HA2 0.485 4.445 3.960 -0.000 0.000 0.684 486 G HA3 0.485 4.445 3.960 -0.000 0.000 0.684 486 G C 0.733 175.618 174.900 -0.025 0.000 1.291 486 G CA 1.049 46.192 45.100 0.071 0.000 0.891 486 G HN 2.491 nan 8.290 nan 0.000 0.544 487 A N -0.412 122.344 122.820 -0.106 0.000 2.303 487 A HA 0.459 4.779 4.320 -0.000 0.000 0.217 487 A C 1.040 178.581 177.584 -0.072 0.000 1.205 487 A CA 1.109 53.083 52.037 -0.104 0.000 0.875 487 A CB -0.089 18.828 19.000 -0.139 0.000 0.910 487 A HN 0.995 nan 8.150 nan 0.000 0.501 488 N N 0.348 119.010 118.700 -0.064 0.000 2.492 488 N HA 0.334 5.074 4.740 -0.000 0.000 0.262 488 N C 1.189 176.693 175.510 -0.010 0.000 1.202 488 N CA 1.629 54.657 53.050 -0.036 0.000 0.926 488 N CB 0.657 39.123 38.487 -0.034 0.000 1.078 488 N HN 0.617 nan 8.380 nan 0.000 0.454 489 G N 2.115 110.911 108.800 -0.008 0.000 2.195 489 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 489 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 489 G C 0.417 175.291 174.900 -0.044 0.000 0.984 489 G CA 0.404 45.497 45.100 -0.011 0.000 0.633 489 G HN 1.636 nan 8.290 nan 0.000 0.525 490 A N -0.904 121.884 122.820 -0.054 0.000 2.560 490 A HA -0.244 4.076 4.320 -0.000 0.000 0.299 490 A C 1.404 178.914 177.584 -0.124 0.000 1.484 490 A CA 2.296 54.289 52.037 -0.073 0.000 0.749 490 A CB -1.575 17.399 19.000 -0.043 0.000 1.072 490 A HN 1.033 nan 8.150 nan 0.000 0.426 491 R N -1.043 119.348 120.500 -0.181 0.000 2.276 491 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 491 R C 1.939 178.039 176.300 -0.333 0.000 1.017 491 R CA 1.017 56.937 56.100 -0.301 0.000 1.010 491 R CB -0.142 29.869 30.300 -0.482 0.000 0.900 491 R HN 0.737 nan 8.270 nan 0.000 0.469 492 L N -0.089 120.979 121.223 -0.258 0.000 2.456 492 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 492 L C 1.622 178.368 176.870 -0.206 0.000 1.148 492 L CA 1.332 56.018 54.840 -0.256 0.000 0.825 492 L CB -0.004 41.955 42.059 -0.166 0.000 0.937 492 L HN 0.035 nan 8.230 nan 0.000 0.450 493 A N -1.300 121.419 122.820 -0.169 0.000 2.267 493 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 493 A C 0.894 178.397 177.584 -0.136 0.000 1.192 493 A CA -0.073 51.890 52.037 -0.123 0.000 0.851 493 A CB -0.126 18.824 19.000 -0.084 0.000 0.881 493 A HN 0.335 nan 8.150 nan 0.000 0.494 494 L N -1.100 120.009 121.223 -0.191 0.000 2.335 494 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 494 L C 0.169 176.906 176.870 -0.221 0.000 1.016 494 L CA -0.747 53.983 54.840 -0.182 0.000 0.805 494 L CB 1.057 42.998 42.059 -0.196 0.000 1.311 494 L HN 0.199 nan 8.230 nan 0.000 0.456 495 M N 1.959 121.459 119.600 -0.166 0.000 2.249 495 M HA 0.199 4.679 4.480 -0.000 0.000 0.351 495 M C -1.758 174.432 176.300 -0.183 0.000 1.180 495 M CA -1.274 53.932 55.300 -0.156 0.000 1.127 495 M CB 1.687 34.247 32.600 -0.067 0.000 1.546 495 M HN 0.260 nan 8.290 nan 0.000 0.461 496 P HA 0.095 nan 4.420 nan 0.000 0.267 496 P C 0.347 177.281 177.300 -0.610 0.000 1.289 496 P CA 0.493 63.465 63.100 -0.213 0.000 0.866 496 P CB 0.271 31.997 31.700 0.045 0.000 1.309 497 Q N 0.119 119.376 119.800 -0.905 0.000 2.084 497 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 497 Q C 2.360 177.952 176.000 -0.680 0.000 0.978 497 Q CA 1.061 56.044 55.803 -1.368 0.000 0.844 497 Q CB -0.362 27.694 28.738 -1.137 0.000 0.898 497 Q HN 0.147 nan 8.270 nan 0.000 0.426 498 R N 0.589 120.849 120.500 -0.399 0.000 2.198 498 R HA -0.204 4.136 4.340 -0.000 0.000 0.258 498 R C 0.338 176.567 176.300 -0.120 0.000 1.173 498 R CA 1.625 57.602 56.100 -0.205 0.000 0.991 498 R CB 0.019 30.231 30.300 -0.147 0.000 0.879 498 R HN 0.327 nan 8.270 nan 0.000 0.460 499 D N -2.086 118.243 120.400 -0.118 0.000 2.469 499 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 499 D C -0.320 176.080 176.300 0.167 0.000 1.154 499 D CA -0.118 53.895 54.000 0.021 0.000 0.832 499 D CB -0.033 40.785 40.800 0.030 0.000 1.008 499 D HN 0.036 nan 8.370 nan 0.000 0.506 500 W N 2.508 123.802 121.300 -0.010 0.000 2.314 500 W HA -0.000 4.660 4.660 -0.000 0.000 0.339 500 W C 1.400 177.894 176.519 -0.041 0.000 1.293 500 W CA -0.651 56.677 57.345 -0.028 0.000 1.288 500 W CB 0.224 29.653 29.460 -0.053 0.000 1.186 500 W HN -0.055 nan 8.180 nan 0.000 0.566 501 D N 1.604 122.098 120.400 0.156 0.000 2.133 501 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 501 D C 2.001 178.293 176.300 -0.015 0.000 1.001 501 D CA 2.126 56.175 54.000 0.082 0.000 0.844 501 D CB -0.545 40.308 40.800 0.089 0.000 0.944 501 D HN 0.235 nan 8.370 nan 0.000 0.447 502 V N -0.585 119.114 119.914 -0.358 0.000 3.026 502 V HA -0.087 4.033 4.120 -0.000 0.000 0.265 502 V C 1.270 177.390 176.094 0.043 0.000 1.121 502 V CA 1.270 63.271 62.300 -0.498 0.000 1.142 502 V CB -0.489 30.895 31.823 -0.731 0.000 0.730 502 V HN 0.031 nan 8.190 nan 0.000 0.503 503 N N 0.419 119.188 118.700 0.114 0.000 2.205 503 N HA 0.351 5.091 4.740 -0.000 0.000 0.201 503 N C 1.190 176.773 175.510 0.122 0.000 1.128 503 N CA 0.792 53.925 53.050 0.138 0.000 0.867 503 N CB 0.826 39.387 38.487 0.123 0.000 0.996 503 N HN 0.559 nan 8.380 nan 0.000 0.503 504 A N -0.127 122.780 122.820 0.144 0.000 2.476 504 A HA 0.625 4.945 4.320 -0.000 0.000 0.263 504 A C 1.014 178.651 177.584 0.089 0.000 1.342 504 A CA 0.231 52.335 52.037 0.112 0.000 0.926 504 A CB -0.066 19.010 19.000 0.127 0.000 1.019 504 A HN 0.110 nan 8.150 nan 0.000 0.515 505 A N -2.376 120.497 122.820 0.089 0.000 2.449 505 A HA 0.614 4.934 4.320 -0.000 0.000 0.238 505 A C 0.950 178.577 177.584 0.072 0.000 1.009 505 A CA 0.836 52.910 52.037 0.061 0.000 1.136 505 A CB -0.416 18.606 19.000 0.036 0.000 1.152 505 A HN 1.098 nan 8.150 nan 0.000 0.469 506 A N -1.337 121.533 122.820 0.084 0.000 2.242 506 A HA 0.462 4.782 4.320 -0.000 0.000 0.205 506 A C 1.394 179.011 177.584 0.055 0.000 1.353 506 A CA 1.135 53.223 52.037 0.084 0.000 1.005 506 A CB -0.074 18.999 19.000 0.122 0.000 1.127 506 A HN 0.742 nan 8.150 nan 0.000 0.498 507 V N 0.295 120.236 119.914 0.046 0.000 3.217 507 V HA -0.079 4.041 4.120 -0.000 0.000 0.264 507 V C 2.392 178.497 176.094 0.018 0.000 1.135 507 V CA 1.480 63.792 62.300 0.021 0.000 1.142 507 V CB -0.678 31.153 31.823 0.013 0.000 0.754 507 V HN 0.449 nan 8.190 nan 0.000 0.484 508 R N 0.966 121.481 120.500 0.025 0.000 2.154 508 R HA -0.121 4.219 4.340 -0.000 0.000 0.248 508 R C 2.021 178.329 176.300 0.013 0.000 1.155 508 R CA 1.796 57.907 56.100 0.018 0.000 0.979 508 R CB -0.911 29.401 30.300 0.020 0.000 0.869 508 R HN 0.566 nan 8.270 nan 0.000 0.452 509 A N -0.695 122.135 122.820 0.017 0.000 2.095 509 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 509 A C 2.111 179.698 177.584 0.005 0.000 1.162 509 A CA 0.025 52.070 52.037 0.013 0.000 0.753 509 A CB -0.149 18.863 19.000 0.021 0.000 0.840 509 A HN 0.211 nan 8.150 nan 0.000 0.468 510 L N -0.049 121.176 121.223 0.003 0.000 1.991 510 L HA -0.222 4.118 4.340 -0.000 0.000 0.221 510 L C -0.435 176.430 176.870 -0.009 0.000 1.079 510 L CA 2.256 57.091 54.840 -0.008 0.000 0.778 510 L CB -1.756 40.293 42.059 -0.017 0.000 0.893 510 L HN 0.240 nan 8.230 nan 0.000 0.437 511 P HA -0.131 nan 4.420 nan 0.000 0.216 511 P C 1.943 179.240 177.300 -0.005 0.000 1.150 511 P CA 1.111 64.207 63.100 -0.006 0.000 0.837 511 P CB 0.062 31.761 31.700 -0.003 0.000 0.786 512 V N -0.630 119.282 119.914 -0.004 0.000 2.307 512 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 512 V C 2.353 178.442 176.094 -0.008 0.000 1.045 512 V CA 1.685 63.982 62.300 -0.005 0.000 1.024 512 V CB -1.176 30.644 31.823 -0.005 0.000 0.651 512 V HN 0.043 nan 8.190 nan 0.000 0.449 513 L N -0.570 120.647 121.223 -0.010 0.000 2.291 513 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 513 L C 2.351 179.209 176.870 -0.020 0.000 1.120 513 L CA 1.167 55.997 54.840 -0.016 0.000 0.799 513 L CB -0.491 41.559 42.059 -0.016 0.000 0.925 513 L HN 0.351 nan 8.230 nan 0.000 0.446 514 E N -0.127 120.064 120.200 -0.015 0.000 2.208 514 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 514 E C 2.146 178.739 176.600 -0.012 0.000 0.988 514 E CA 0.519 56.910 56.400 -0.015 0.000 0.828 514 E CB 0.219 29.912 29.700 -0.012 0.000 0.763 514 E HN 0.236 nan 8.360 nan 0.000 0.478 515 K N 0.609 121.003 120.400 -0.009 0.000 2.007 515 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 515 K C 2.090 178.684 176.600 -0.010 0.000 1.047 515 K CA 0.814 57.097 56.287 -0.006 0.000 0.937 515 K CB -0.155 32.343 32.500 -0.003 0.000 0.718 515 K HN 0.142 nan 8.250 nan 0.000 0.438 516 I N 1.643 122.206 120.570 -0.013 0.000 2.248 516 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 516 I C 2.597 178.692 176.117 -0.037 0.000 1.107 516 I CA 1.600 62.889 61.300 -0.018 0.000 1.373 516 I CB -0.290 37.699 38.000 -0.018 0.000 1.055 516 I HN 0.280 nan 8.210 nan 0.000 0.418 517 Q N 1.286 121.060 119.800 -0.043 0.000 2.187 517 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 517 Q C 1.958 177.927 176.000 -0.052 0.000 0.957 517 Q CA 1.516 57.276 55.803 -0.072 0.000 0.857 517 Q CB -0.312 28.384 28.738 -0.069 0.000 0.929 517 Q HN 0.299 nan 8.270 nan 0.000 0.453 518 K N 0.241 120.630 120.400 -0.018 0.000 2.062 518 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 518 K C 1.662 178.263 176.600 0.001 0.000 1.051 518 K CA 1.404 57.693 56.287 0.004 0.000 0.941 518 K CB 0.106 32.611 32.500 0.009 0.000 0.719 518 K HN 0.378 nan 8.250 nan 0.000 0.440 519 E N -0.437 119.758 120.200 -0.008 0.000 2.482 519 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 519 E C 1.442 178.033 176.600 -0.014 0.000 1.047 519 E CA 0.333 56.729 56.400 -0.006 0.000 0.869 519 E CB 0.383 30.081 29.700 -0.004 0.000 0.836 519 E HN 0.115 nan 8.360 nan 0.000 0.520 520 S N -0.887 114.795 115.700 -0.030 0.000 2.566 520 S HA 0.093 4.563 4.470 -0.000 0.000 0.234 520 S C 1.629 176.204 174.600 -0.042 0.000 1.075 520 S CA 0.723 58.897 58.200 -0.045 0.000 0.926 520 S CB 0.170 63.326 63.200 -0.073 0.000 0.811 520 S HN 0.310 nan 8.310 nan 0.000 0.518 521 G N 2.577 111.345 108.800 -0.053 0.000 2.439 521 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.305 521 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.305 521 G C 0.668 175.551 174.900 -0.030 0.000 0.966 521 G CA 1.113 46.208 45.100 -0.007 0.000 0.890 521 G HN 0.591 nan 8.290 nan 0.000 0.513 522 K N -0.915 119.374 120.400 -0.186 0.000 2.360 522 K HA 0.534 4.854 4.320 -0.000 0.000 0.196 522 K C 0.861 177.263 176.600 -0.330 0.000 1.049 522 K CA 0.867 57.075 56.287 -0.132 0.000 1.049 522 K CB 1.087 33.555 32.500 -0.053 0.000 0.881 522 K HN 0.742 nan 8.250 nan 0.000 0.542 523 A N 1.454 123.877 122.820 -0.662 0.000 2.587 523 A HA 0.445 4.765 4.320 -0.000 0.000 0.293 523 A C -0.383 176.746 177.584 -0.758 0.000 1.087 523 A CA -0.678 50.993 52.037 -0.611 0.000 0.692 523 A CB 1.234 20.118 19.000 -0.193 0.000 1.291 523 A HN 0.116 nan 8.150 nan 0.000 0.407 524 S N 0.540 116.033 115.700 -0.346 0.000 2.576 524 S HA 0.251 4.721 4.470 -0.000 0.000 0.272 524 S C 1.147 175.712 174.600 -0.058 0.000 1.352 524 S CA 0.115 58.279 58.200 -0.060 0.000 1.021 524 S CB 0.441 63.721 63.200 0.133 0.000 0.887 524 S HN 1.577 nan 8.310 nan 0.000 0.542 525 L N 2.759 123.974 121.223 -0.013 0.000 1.990 525 L HA -0.042 4.298 4.340 -0.000 0.000 0.213 525 L C 2.720 179.587 176.870 -0.006 0.000 1.072 525 L CA 2.580 57.410 54.840 -0.017 0.000 0.755 525 L CB -1.879 40.175 42.059 -0.008 0.000 0.889 525 L HN 0.988 nan 8.230 nan 0.000 0.432 526 A N -0.753 122.071 122.820 0.007 0.000 1.896 526 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 526 A C 2.097 179.708 177.584 0.044 0.000 1.206 526 A CA 2.332 54.375 52.037 0.010 0.000 0.647 526 A CB -1.130 17.874 19.000 0.008 0.000 0.828 526 A HN 0.590 nan 8.150 nan 0.000 0.455 527 D N -0.512 119.933 120.400 0.075 0.000 2.144 527 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 527 D C 1.810 178.189 176.300 0.132 0.000 0.984 527 D CA 1.168 55.281 54.000 0.188 0.000 0.834 527 D CB -0.287 40.652 40.800 0.232 0.000 0.955 527 D HN 0.534 nan 8.370 nan 0.000 0.465 528 I N 0.607 121.188 120.570 0.019 0.000 2.546 528 I HA -0.159 4.011 4.170 -0.000 0.000 0.255 528 I C 2.295 178.397 176.117 -0.026 0.000 1.163 528 I CA 0.344 61.618 61.300 -0.044 0.000 1.457 528 I CB 0.109 38.074 38.000 -0.059 0.000 1.092 528 I HN -0.022 nan 8.210 nan 0.000 0.434 529 I N -0.270 120.303 120.570 0.005 0.000 2.179 529 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 529 I C 2.465 178.610 176.117 0.047 0.000 1.088 529 I CA 1.283 62.593 61.300 0.017 0.000 1.357 529 I CB -0.355 37.649 38.000 0.006 0.000 1.051 529 I HN 0.032 nan 8.210 nan 0.000 0.409 530 V N 0.635 120.595 119.914 0.077 0.000 2.379 530 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 530 V C 2.394 178.552 176.094 0.107 0.000 1.044 530 V CA 1.164 63.546 62.300 0.137 0.000 1.036 530 V CB -0.454 31.484 31.823 0.193 0.000 0.664 530 V HN 0.319 nan 8.190 nan 0.000 0.453 531 L N 1.131 122.311 121.223 -0.072 0.000 2.081 531 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 531 L C 2.460 179.229 176.870 -0.168 0.000 1.080 531 L CA 2.346 56.924 54.840 -0.437 0.000 0.754 531 L CB -1.019 40.677 42.059 -0.604 0.000 0.893 531 L HN 0.263 nan 8.230 nan 0.000 0.433 532 A N -0.838 121.946 122.820 -0.059 0.000 1.940 532 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 532 A C 2.332 179.946 177.584 0.051 0.000 1.176 532 A CA 1.638 53.670 52.037 -0.009 0.000 0.631 532 A CB -1.426 17.585 19.000 0.019 0.000 0.814 532 A HN 0.520 nan 8.150 nan 0.000 0.446 533 G N -1.044 107.846 108.800 0.150 0.000 2.448 533 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 533 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 533 G C 1.406 176.446 174.900 0.233 0.000 1.135 533 G CA 1.019 46.308 45.100 0.315 0.000 0.784 533 G HN 0.312 nan 8.290 nan 0.000 0.543 534 V N 0.612 120.621 119.914 0.159 0.000 2.453 534 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 534 V C 2.956 179.029 176.094 -0.034 0.000 1.048 534 V CA 1.217 63.559 62.300 0.071 0.000 1.049 534 V CB -0.063 31.768 31.823 0.012 0.000 0.672 534 V HN 0.244 nan 8.190 nan 0.000 0.457 535 V N 1.030 120.913 119.914 -0.052 0.000 2.270 535 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 535 V C 2.711 178.763 176.094 -0.070 0.000 1.043 535 V CA 2.196 64.455 62.300 -0.068 0.000 1.014 535 V CB -1.519 30.262 31.823 -0.070 0.000 0.645 535 V HN 0.581 nan 8.190 nan 0.000 0.447 536 G N -0.286 108.480 108.800 -0.056 0.000 2.469 536 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 536 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 536 G C 1.642 176.460 174.900 -0.137 0.000 1.150 536 G CA 1.467 46.519 45.100 -0.081 0.000 0.763 536 G HN 0.395 nan 8.290 nan 0.000 0.561 537 V N 0.149 119.956 119.914 -0.178 0.000 2.535 537 V HA -0.034 4.086 4.120 -0.000 0.000 0.246 537 V C 2.589 178.588 176.094 -0.159 0.000 1.045 537 V CA 1.664 63.816 62.300 -0.248 0.000 1.058 537 V CB -0.153 31.423 31.823 -0.411 0.000 0.689 537 V HN 0.432 nan 8.190 nan 0.000 0.461 538 E N 0.783 120.913 120.200 -0.118 0.000 2.110 538 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 538 E C 2.147 178.699 176.600 -0.079 0.000 0.988 538 E CA 1.653 58.001 56.400 -0.087 0.000 0.804 538 E CB -0.050 29.604 29.700 -0.076 0.000 0.745 538 E HN 0.733 nan 8.360 nan 0.000 0.458 539 K N 0.002 120.351 120.400 -0.086 0.000 2.305 539 K HA 0.155 4.475 4.320 -0.000 0.000 0.199 539 K C 1.946 178.496 176.600 -0.084 0.000 1.047 539 K CA 0.914 57.154 56.287 -0.077 0.000 0.976 539 K CB 0.160 32.614 32.500 -0.076 0.000 0.765 539 K HN -0.015 nan 8.250 nan 0.000 0.474 540 A N 1.711 124.466 122.820 -0.108 0.000 1.929 540 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 540 A C 2.480 180.002 177.584 -0.104 0.000 1.176 540 A CA 1.277 53.244 52.037 -0.117 0.000 0.628 540 A CB -0.739 18.158 19.000 -0.172 0.000 0.816 540 A HN 0.422 nan 8.150 nan 0.000 0.444 541 A N 0.528 123.286 122.820 -0.103 0.000 1.858 541 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 541 A C 2.536 180.085 177.584 -0.058 0.000 1.190 541 A CA 2.488 54.479 52.037 -0.077 0.000 0.617 541 A CB -0.982 17.979 19.000 -0.066 0.000 0.827 541 A HN 0.874 nan 8.150 nan 0.000 0.443 542 S N 0.045 115.713 115.700 -0.052 0.000 2.395 542 S HA 0.158 4.628 4.470 -0.000 0.000 0.225 542 S C 2.099 176.670 174.600 -0.047 0.000 1.027 542 S CA 1.029 59.203 58.200 -0.043 0.000 0.965 542 S CB -0.754 62.425 63.200 -0.034 0.000 0.812 542 S HN 0.979 nan 8.310 nan 0.000 0.482 543 A N 1.674 124.463 122.820 -0.052 0.000 2.093 543 A HA 0.158 4.478 4.320 -0.000 0.000 0.222 543 A C 2.086 179.642 177.584 -0.047 0.000 1.162 543 A CA 1.671 53.679 52.037 -0.049 0.000 0.655 543 A CB -0.978 17.989 19.000 -0.054 0.000 0.805 543 A HN 0.949 nan 8.150 nan 0.000 0.461 544 A N -2.576 120.211 122.820 -0.054 0.000 2.465 544 A HA 0.477 4.797 4.320 -0.000 0.000 0.255 544 A C 1.628 179.157 177.584 -0.092 0.000 1.274 544 A CA 0.900 52.899 52.037 -0.063 0.000 0.920 544 A CB -0.611 18.362 19.000 -0.046 0.000 1.033 544 A HN 1.858 nan 8.150 nan 0.000 0.516 545 G N -0.827 107.932 108.800 -0.069 0.000 2.176 545 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 545 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 545 G C 0.066 174.930 174.900 -0.061 0.000 0.979 545 G CA 0.346 45.406 45.100 -0.067 0.000 0.641 545 G HN 0.612 nan 8.290 nan 0.000 0.530 546 L N 2.726 123.913 121.223 -0.059 0.000 2.371 546 L HA 0.512 4.852 4.340 -0.000 0.000 0.262 546 L C 0.870 177.726 176.870 -0.024 0.000 1.054 546 L CA -0.256 54.563 54.840 -0.035 0.000 0.924 546 L CB 1.420 43.463 42.059 -0.027 0.000 1.295 546 L HN 0.321 nan 8.230 nan 0.000 0.441 547 S N 2.670 118.361 115.700 -0.015 0.000 2.525 547 S HA 0.546 5.016 4.470 -0.000 0.000 0.285 547 S C -0.202 174.405 174.600 0.011 0.000 1.283 547 S CA -0.453 57.745 58.200 -0.004 0.000 1.072 547 S CB 0.078 63.281 63.200 0.004 0.000 0.867 547 S HN 0.397 nan 8.310 nan 0.000 0.492 548 I N -0.325 120.254 120.570 0.014 0.000 2.934 548 I HA 0.493 4.663 4.170 -0.000 0.000 0.306 548 I C -0.297 175.863 176.117 0.072 0.000 1.110 548 I CA -1.380 59.946 61.300 0.043 0.000 1.019 548 I CB 1.110 39.127 38.000 0.028 0.000 1.227 548 I HN 0.657 nan 8.210 nan 0.000 0.434 549 H N 2.457 121.534 119.070 0.012 0.000 2.767 549 H HA 0.537 5.093 4.556 -0.000 0.000 0.316 549 H C -1.081 174.267 175.328 0.033 0.000 1.059 549 H CA 0.061 56.123 56.048 0.024 0.000 1.461 549 H CB 0.926 30.704 29.762 0.027 0.000 1.475 549 H HN 0.448 nan 8.280 nan 0.000 0.531 550 V N 9.064 128.767 119.914 -0.352 0.000 2.318 550 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 550 V C -2.034 173.883 176.094 -0.295 0.000 1.030 550 V CA -1.874 60.308 62.300 -0.197 0.000 0.844 550 V CB 0.871 32.643 31.823 -0.084 0.000 1.015 550 V HN 0.856 nan 8.190 nan 0.000 0.460 551 P HA 0.005 nan 4.420 nan 0.000 0.261 551 P C -0.835 176.527 177.300 0.104 0.000 1.183 551 P CA 0.332 63.459 63.100 0.045 0.000 0.761 551 P CB 0.080 31.838 31.700 0.097 0.000 0.785 552 F N 3.737 123.674 119.950 -0.022 0.000 2.458 552 F HA 0.638 5.165 4.527 0.000 0.000 0.336 552 F C -0.658 175.143 175.800 0.002 0.000 1.114 552 F CA -1.199 56.794 58.000 -0.012 0.000 0.987 552 F CB 1.282 40.274 39.000 -0.014 0.000 1.130 552 F HN 0.312 nan 8.300 nan 0.000 0.458 553 A N 8.295 130.595 122.820 -0.866 0.000 2.277 553 A HA 0.637 4.957 4.320 -0.000 0.000 0.318 553 A C -2.743 174.209 177.584 -1.053 0.000 1.339 553 A CA -1.621 49.977 52.037 -0.731 0.000 0.875 553 A CB -0.112 18.653 19.000 -0.392 0.000 1.158 553 A HN 0.511 nan 8.150 nan 0.000 0.514 554 P HA 0.467 nan 4.420 nan 0.000 0.274 554 P C 0.768 177.952 177.300 -0.194 0.000 1.237 554 P CA 0.826 63.696 63.100 -0.385 0.000 0.793 554 P CB 1.341 32.999 31.700 -0.070 0.000 0.977 555 G N 0.424 109.177 108.800 -0.080 0.000 2.613 555 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.199 555 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.199 555 G C 0.191 175.083 174.900 -0.015 0.000 0.991 555 G CA -0.577 44.501 45.100 -0.038 0.000 0.756 555 G HN 0.494 nan 8.290 nan 0.000 0.515 556 R N 0.586 121.075 120.500 -0.019 0.000 2.643 556 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 556 R C 0.670 176.997 176.300 0.045 0.000 1.061 556 R CA 0.542 56.640 56.100 -0.003 0.000 1.107 556 R CB 1.300 31.594 30.300 -0.010 0.000 0.999 556 R HN 0.498 nan 8.270 nan 0.000 0.460 557 V N -1.595 118.343 119.914 0.040 0.000 3.103 557 V HA 0.440 4.560 4.120 -0.000 0.000 0.318 557 V C -0.667 175.457 176.094 0.050 0.000 1.114 557 V CA -1.160 61.179 62.300 0.064 0.000 1.020 557 V CB 2.258 34.106 31.823 0.042 0.000 1.085 557 V HN 0.523 nan 8.190 nan 0.000 0.446 558 D N 2.187 122.624 120.400 0.062 0.000 2.373 558 D HA 0.637 5.277 4.640 -0.000 0.000 0.227 558 D C 0.374 176.682 176.300 0.014 0.000 1.091 558 D CA 0.256 54.277 54.000 0.036 0.000 0.840 558 D CB 1.509 42.344 40.800 0.058 0.000 1.060 558 D HN 1.062 nan 8.370 nan 0.000 0.502 559 A N 3.443 126.260 122.820 -0.005 0.000 2.425 559 A HA 0.330 4.650 4.320 -0.000 0.000 0.242 559 A C 0.652 178.226 177.584 -0.017 0.000 1.077 559 A CA -0.180 51.852 52.037 -0.009 0.000 0.781 559 A CB 0.493 19.483 19.000 -0.017 0.000 1.020 559 A HN 0.487 nan 8.150 nan 0.000 0.494 560 R N -0.305 120.189 120.500 -0.009 0.000 2.532 560 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 560 R C 1.057 177.349 176.300 -0.013 0.000 1.032 560 R CA -0.561 55.532 56.100 -0.010 0.000 1.089 560 R CB 0.528 30.826 30.300 -0.003 0.000 1.098 560 R HN 0.857 nan 8.270 nan 0.000 0.526 561 Q N 1.274 121.064 119.800 -0.017 0.000 2.096 561 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 561 Q C 0.475 176.487 176.000 0.019 0.000 0.982 561 Q CA 2.204 57.999 55.803 -0.014 0.000 0.850 561 Q CB -0.124 28.605 28.738 -0.015 0.000 0.901 561 Q HN 0.685 nan 8.270 nan 0.000 0.422 562 D N -1.270 119.144 120.400 0.023 0.000 2.323 562 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 562 D C 0.362 176.691 176.300 0.048 0.000 1.129 562 D CA 0.252 54.275 54.000 0.040 0.000 0.865 562 D CB -0.175 40.641 40.800 0.027 0.000 0.913 562 D HN 0.520 nan 8.370 nan 0.000 0.517 563 Q N -0.922 118.909 119.800 0.052 0.000 2.189 563 Q HA 0.153 4.493 4.340 -0.000 0.000 0.223 563 Q C -0.212 175.883 176.000 0.158 0.000 0.828 563 Q CA 0.007 55.854 55.803 0.074 0.000 0.967 563 Q CB 0.725 29.487 28.738 0.040 0.000 1.139 563 Q HN 0.012 nan 8.270 nan 0.000 0.497 564 T N 2.307 116.942 114.554 0.136 0.000 3.316 564 T HA 0.067 4.417 4.350 -0.000 0.000 0.341 564 T C -0.556 174.310 174.700 0.278 0.000 1.397 564 T CA -0.511 61.698 62.100 0.181 0.000 1.085 564 T CB 0.168 68.993 68.868 -0.072 0.000 1.160 564 T HN 0.096 nan 8.240 nan 0.000 0.694 565 D N 2.179 122.850 120.400 0.450 0.000 2.450 565 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 565 D C 0.916 177.415 176.300 0.332 0.000 1.162 565 D CA -0.481 53.746 54.000 0.377 0.000 0.879 565 D CB 0.664 41.769 40.800 0.507 0.000 1.163 565 D HN 0.129 nan 8.370 nan 0.000 0.472 566 I N 3.663 124.351 120.570 0.197 0.000 2.286 566 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 566 I C 2.308 178.517 176.117 0.154 0.000 1.104 566 I CA 1.169 62.567 61.300 0.163 0.000 1.397 566 I CB -0.491 37.567 38.000 0.098 0.000 1.072 566 I HN 0.717 nan 8.210 nan 0.000 0.417 567 E N -0.227 120.018 120.200 0.075 0.000 2.230 567 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 567 E C 2.011 178.560 176.600 -0.084 0.000 0.987 567 E CA 0.667 57.074 56.400 0.012 0.000 0.841 567 E CB -0.145 29.544 29.700 -0.019 0.000 0.783 567 E HN 0.208 nan 8.360 nan 0.000 0.481 568 M N 0.021 119.498 119.600 -0.206 0.000 2.296 568 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 568 M C 1.311 177.403 176.300 -0.347 0.000 1.064 568 M CA 1.066 56.066 55.300 -0.500 0.000 1.109 568 M CB -0.622 31.293 32.600 -1.143 0.000 1.396 568 M HN 0.173 nan 8.290 nan 0.000 0.430 569 F N 0.148 120.088 119.950 -0.017 0.000 2.569 569 F HA -0.049 4.478 4.527 0.000 0.000 0.295 569 F C 2.267 178.214 175.800 0.244 0.000 1.115 569 F CA 0.658 58.725 58.000 0.111 0.000 1.450 569 F CB -0.203 38.860 39.000 0.105 0.000 1.107 569 F HN 0.116 nan 8.300 nan 0.000 0.563 570 E N 0.653 121.036 120.200 0.306 0.000 2.204 570 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 570 E C 2.089 178.746 176.600 0.095 0.000 0.990 570 E CA 0.955 57.520 56.400 0.276 0.000 0.821 570 E CB -0.390 29.404 29.700 0.158 0.000 0.750 570 E HN 0.379 nan 8.360 nan 0.000 0.477 571 L N -0.170 121.059 121.223 0.010 0.000 2.079 571 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 571 L C 2.052 178.885 176.870 -0.061 0.000 1.081 571 L CA 0.904 55.703 54.840 -0.068 0.000 0.752 571 L CB -0.470 41.507 42.059 -0.136 0.000 0.896 571 L HN 0.218 nan 8.230 nan 0.000 0.433 572 L N -0.547 120.696 121.223 0.034 0.000 2.554 572 L HA 0.004 4.344 4.340 -0.000 0.000 0.226 572 L C 1.123 177.856 176.870 -0.228 0.000 1.137 572 L CA 0.022 54.892 54.840 0.050 0.000 0.863 572 L CB -0.599 41.644 42.059 0.307 0.000 0.985 572 L HN 0.301 nan 8.230 nan 0.000 0.451 573 E N 3.210 123.060 120.200 -0.583 0.000 2.480 573 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 573 E C -2.111 174.139 176.600 -0.584 0.000 0.984 573 E CA -1.336 54.273 56.400 -1.319 0.000 0.930 573 E CB 0.677 29.609 29.700 -1.280 0.000 0.936 573 E HN 0.008 nan 8.360 nan 0.000 0.466 574 P HA 0.075 nan 4.420 nan 0.000 0.294 574 P C 0.761 178.034 177.300 -0.044 0.000 1.294 574 P CA -0.486 62.526 63.100 -0.147 0.000 0.827 574 P CB 0.953 32.635 31.700 -0.030 0.000 0.992 575 I N 0.964 121.507 120.570 -0.044 0.000 2.236 575 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 575 I C 1.232 177.316 176.117 -0.055 0.000 1.102 575 I CA 1.329 62.598 61.300 -0.052 0.000 1.365 575 I CB -2.034 35.933 38.000 -0.056 0.000 1.051 575 I HN 0.450 nan 8.210 nan 0.000 0.420 576 A N -0.518 122.329 122.820 0.045 0.000 2.586 576 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 576 A C -1.478 176.244 177.584 0.230 0.000 1.062 576 A CA -0.516 51.543 52.037 0.037 0.000 0.666 576 A CB 1.618 20.589 19.000 -0.048 0.000 1.281 576 A HN 0.102 nan 8.150 nan 0.000 0.421 577 D N 0.416 120.996 120.400 0.300 0.000 2.337 577 D HA 0.394 5.034 4.640 -0.000 0.000 0.238 577 D C 0.993 177.469 176.300 0.295 0.000 1.331 577 D CA 0.459 54.682 54.000 0.372 0.000 0.967 577 D CB 0.849 41.937 40.800 0.480 0.000 1.382 577 D HN 0.766 nan 8.370 nan 0.000 0.549 578 G N 1.163 110.044 108.800 0.134 0.000 2.559 578 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 578 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 578 G C 1.129 175.980 174.900 -0.082 0.000 1.126 578 G CA 0.344 45.439 45.100 -0.008 0.000 0.778 578 G HN 0.437 nan 8.290 nan 0.000 0.543 579 F N 0.206 120.228 119.950 0.121 0.000 2.293 579 F HA 0.145 4.672 4.527 -0.000 0.000 0.300 579 F C 2.660 178.381 175.800 -0.131 0.000 1.086 579 F CA 0.892 58.856 58.000 -0.059 0.000 1.375 579 F CB 0.151 39.079 39.000 -0.121 0.000 1.045 579 F HN 0.016 nan 8.300 nan 0.000 0.516 580 R N -0.340 120.298 120.500 0.229 0.000 2.472 580 R HA 0.094 4.434 4.340 -0.000 0.000 0.279 580 R C 0.111 176.594 176.300 0.305 0.000 0.953 580 R CA -0.079 56.158 56.100 0.228 0.000 1.088 580 R CB -0.032 30.484 30.300 0.360 0.000 1.197 580 R HN 0.011 nan 8.270 nan 0.000 0.536 581 N N 0.704 119.535 118.700 0.218 0.000 2.721 581 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 581 N C -1.148 174.565 175.510 0.338 0.000 1.072 581 N CA 0.958 54.138 53.050 0.216 0.000 0.710 581 N CB -1.033 37.554 38.487 0.167 0.000 0.993 581 N HN 0.337 nan 8.380 nan 0.000 0.547 582 Y N 0.516 120.894 120.300 0.131 0.000 2.419 582 Y HA 0.665 5.215 4.550 -0.000 0.000 0.328 582 Y C 0.187 176.005 175.900 -0.137 0.000 1.162 582 Y CA -0.744 57.253 58.100 -0.172 0.000 1.174 582 Y CB 1.113 39.309 38.460 -0.440 0.000 1.228 582 Y HN 0.073 nan 8.280 nan 0.000 0.473 583 R N 4.023 123.771 120.500 -1.254 0.000 2.983 583 R HA 0.351 4.691 4.340 -0.000 0.000 0.290 583 R C -0.716 175.081 176.300 -0.837 0.000 1.327 583 R CA 0.466 56.064 56.100 -0.837 0.000 1.062 583 R CB 0.901 31.007 30.300 -0.322 0.000 1.307 583 R HN 0.940 nan 8.270 nan 0.000 0.389 584 A N 3.121 125.427 122.820 -0.856 0.000 1.930 584 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 584 A C 0.764 178.221 177.584 -0.212 0.000 1.176 584 A CA 0.897 52.653 52.037 -0.469 0.000 0.632 584 A CB 0.289 19.172 19.000 -0.195 0.000 0.819 584 A HN 0.478 nan 8.150 nan 0.000 0.445 585 R N -0.371 120.019 120.500 -0.183 0.000 2.718 585 R HA 0.304 4.644 4.340 -0.000 0.000 0.266 585 R C -1.451 174.798 176.300 -0.086 0.000 1.776 585 R CA -0.352 55.687 56.100 -0.102 0.000 1.567 585 R CB 0.532 30.784 30.300 -0.080 0.000 1.336 585 R HN 0.294 nan 8.270 nan 0.000 0.619 586 L N 4.228 125.406 121.223 -0.074 0.000 2.843 586 L HA -0.123 4.217 4.340 -0.000 0.000 0.296 586 L C 0.810 177.658 176.870 -0.036 0.000 1.228 586 L CA 0.748 55.558 54.840 -0.051 0.000 1.188 586 L CB -0.585 41.454 42.059 -0.033 0.000 1.475 586 L HN 0.500 nan 8.230 nan 0.000 0.433 587 D N 0.913 121.290 120.400 -0.039 0.000 2.589 587 D HA 0.095 4.735 4.640 -0.000 0.000 0.268 587 D C 1.083 177.368 176.300 -0.024 0.000 1.182 587 D CA -0.543 53.440 54.000 -0.029 0.000 1.087 587 D CB 0.466 41.248 40.800 -0.030 0.000 1.186 587 D HN -0.010 nan 8.370 nan 0.000 0.620 588 V N -0.590 119.311 119.914 -0.021 0.000 3.504 588 V HA 0.022 4.142 4.120 -0.000 0.000 0.273 588 V C 0.728 176.811 176.094 -0.019 0.000 1.228 588 V CA 0.414 62.703 62.300 -0.017 0.000 1.189 588 V CB -1.827 29.987 31.823 -0.015 0.000 0.881 588 V HN 0.308 nan 8.190 nan 0.000 0.529 589 S N 0.775 116.460 115.700 -0.025 0.000 2.617 589 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 589 S C 0.553 175.137 174.600 -0.026 0.000 1.189 589 S CA -0.232 57.952 58.200 -0.027 0.000 1.036 589 S CB 1.643 64.822 63.200 -0.035 0.000 1.014 589 S HN 0.718 nan 8.310 nan 0.000 0.522 590 T N -1.086 113.452 114.554 -0.026 0.000 2.875 590 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 590 T C 1.477 176.155 174.700 -0.037 0.000 0.995 590 T CA -0.214 61.870 62.100 -0.026 0.000 1.060 590 T CB 1.198 70.051 68.868 -0.025 0.000 0.967 590 T HN 0.631 nan 8.240 nan 0.000 0.476 591 T N 0.065 114.597 114.554 -0.037 0.000 2.821 591 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 591 T C 1.606 176.268 174.700 -0.064 0.000 1.046 591 T CA 1.193 63.265 62.100 -0.047 0.000 1.139 591 T CB -0.499 68.347 68.868 -0.036 0.000 0.871 591 T HN 0.820 nan 8.240 nan 0.000 0.454 592 E N 2.124 122.278 120.200 -0.078 0.000 2.110 592 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 592 E C 2.492 179.033 176.600 -0.100 0.000 0.988 592 E CA 1.665 57.993 56.400 -0.121 0.000 0.804 592 E CB -0.774 28.838 29.700 -0.147 0.000 0.745 592 E HN 0.725 nan 8.360 nan 0.000 0.458 593 S N 1.106 116.765 115.700 -0.067 0.000 2.406 593 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 593 S C 2.181 176.761 174.600 -0.033 0.000 1.020 593 S CA 0.448 58.620 58.200 -0.048 0.000 0.965 593 S CB -0.440 62.738 63.200 -0.036 0.000 0.798 593 S HN 0.268 nan 8.310 nan 0.000 0.488 594 L N 0.582 121.784 121.223 -0.034 0.000 2.291 594 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 594 L C 2.440 179.310 176.870 -0.000 0.000 1.120 594 L CA 0.549 55.380 54.840 -0.014 0.000 0.799 594 L CB -0.485 41.561 42.059 -0.022 0.000 0.925 594 L HN 0.358 nan 8.230 nan 0.000 0.446 595 L N -0.060 121.139 121.223 -0.040 0.000 2.027 595 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 595 L C 2.262 179.118 176.870 -0.024 0.000 1.074 595 L CA 1.817 56.614 54.840 -0.071 0.000 0.745 595 L CB -0.324 41.640 42.059 -0.159 0.000 0.898 595 L HN 0.022 nan 8.230 nan 0.000 0.433 596 I N 0.434 120.984 120.570 -0.032 0.000 2.226 596 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 596 I C 2.219 178.375 176.117 0.065 0.000 1.100 596 I CA 1.871 63.180 61.300 0.015 0.000 1.374 596 I CB -0.569 37.421 38.000 -0.017 0.000 1.057 596 I HN 0.459 nan 8.210 nan 0.000 0.413 597 D N 0.253 120.682 120.400 0.047 0.000 2.117 597 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 597 D C 2.174 178.537 176.300 0.106 0.000 0.987 597 D CA 1.245 55.281 54.000 0.060 0.000 0.829 597 D CB 0.033 40.852 40.800 0.032 0.000 0.961 597 D HN 0.010 nan 8.370 nan 0.000 0.460 598 K N 0.402 120.891 120.400 0.149 0.000 2.057 598 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 598 K C 1.802 178.600 176.600 0.330 0.000 1.050 598 K CA 1.481 57.913 56.287 0.242 0.000 0.935 598 K CB -0.676 32.022 32.500 0.330 0.000 0.715 598 K HN 0.126 nan 8.250 nan 0.000 0.439 599 A N 0.505 123.551 122.820 0.378 0.000 1.933 599 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 599 A C 2.190 179.916 177.584 0.237 0.000 1.175 599 A CA 1.671 53.948 52.037 0.400 0.000 0.628 599 A CB -0.547 18.694 19.000 0.401 0.000 0.814 599 A HN 0.539 nan 8.150 nan 0.000 0.444 600 Q N -0.832 119.070 119.800 0.171 0.000 2.119 600 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 600 Q C 2.278 178.349 176.000 0.118 0.000 0.972 600 Q CA 1.367 57.245 55.803 0.124 0.000 0.847 600 Q CB -0.117 28.672 28.738 0.086 0.000 0.903 600 Q HN 0.786 nan 8.270 nan 0.000 0.433 601 Q N -0.014 119.855 119.800 0.115 0.000 2.112 601 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 601 Q C 1.439 177.526 176.000 0.145 0.000 0.987 601 Q CA 0.996 56.852 55.803 0.087 0.000 0.858 601 Q CB -0.015 28.767 28.738 0.073 0.000 0.905 601 Q HN 0.380 nan 8.270 nan 0.000 0.420 602 L N 1.165 122.492 121.223 0.174 0.000 2.653 602 L HA 0.064 4.404 4.340 -0.000 0.000 0.232 602 L C 0.460 177.426 176.870 0.159 0.000 1.169 602 L CA 0.345 55.297 54.840 0.186 0.000 0.951 602 L CB -0.574 41.524 42.059 0.065 0.000 1.181 602 L HN 0.330 nan 8.230 nan 0.000 0.460 603 T N -2.638 112.019 114.554 0.171 0.000 3.978 603 T HA -0.280 4.070 4.350 -0.000 0.000 0.339 603 T C 0.141 174.906 174.700 0.108 0.000 0.764 603 T CA 0.782 62.963 62.100 0.134 0.000 1.874 603 T CB -2.622 66.328 68.868 0.137 0.000 1.901 603 T HN 0.263 nan 8.240 nan 0.000 0.814 604 L N 1.789 123.091 121.223 0.132 0.000 2.371 604 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 604 L C 1.619 178.579 176.870 0.151 0.000 1.124 604 L CA -0.439 54.487 54.840 0.143 0.000 0.816 604 L CB 0.934 43.116 42.059 0.205 0.000 1.129 604 L HN 0.546 nan 8.230 nan 0.000 0.448 605 T N -0.819 113.817 114.554 0.137 0.000 2.766 605 T HA 0.292 4.642 4.350 -0.000 0.000 0.295 605 T C 1.170 175.975 174.700 0.175 0.000 1.024 605 T CA -0.137 62.043 62.100 0.134 0.000 1.018 605 T CB 1.295 70.230 68.868 0.111 0.000 1.002 605 T HN 0.648 nan 8.240 nan 0.000 0.532 606 A N 1.192 124.107 122.820 0.157 0.000 1.902 606 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 606 A C -0.069 177.661 177.584 0.244 0.000 1.181 606 A CA 1.062 53.214 52.037 0.192 0.000 0.623 606 A CB -1.952 17.132 19.000 0.140 0.000 0.818 606 A HN 0.732 nan 8.150 nan 0.000 0.443 607 P HA -0.154 nan 4.420 nan 0.000 0.215 607 P C 1.139 178.628 177.300 0.315 0.000 1.153 607 P CA 1.546 64.786 63.100 0.234 0.000 0.853 607 P CB -0.104 31.690 31.700 0.156 0.000 0.788 608 E N -0.799 119.551 120.200 0.249 0.000 2.038 608 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 608 E C 2.053 178.847 176.600 0.324 0.000 1.000 608 E CA 1.187 57.730 56.400 0.240 0.000 0.803 608 E CB -0.614 29.188 29.700 0.169 0.000 0.750 608 E HN 0.168 nan 8.360 nan 0.000 0.448 609 M N 0.531 120.358 119.600 0.377 0.000 2.106 609 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 609 M C 1.866 178.446 176.300 0.465 0.000 1.068 609 M CA 1.708 57.322 55.300 0.524 0.000 1.100 609 M CB -0.082 32.794 32.600 0.459 0.000 1.351 609 M HN 0.033 nan 8.290 nan 0.000 0.404 610 T N 0.543 115.355 114.554 0.430 0.000 2.851 610 T HA 0.094 4.444 4.350 -0.000 0.000 0.262 610 T C 1.811 176.753 174.700 0.404 0.000 1.043 610 T CA 1.175 63.478 62.100 0.338 0.000 1.140 610 T CB -0.354 68.807 68.868 0.489 0.000 0.872 610 T HN 0.589 nan 8.240 nan 0.000 0.446 611 A N 1.498 124.615 122.820 0.494 0.000 1.908 611 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 611 A C 2.177 180.094 177.584 0.554 0.000 1.181 611 A CA 1.208 53.519 52.037 0.457 0.000 0.627 611 A CB -0.785 18.348 19.000 0.221 0.000 0.818 611 A HN 0.337 nan 8.150 nan 0.000 0.445 612 L N -0.462 121.009 121.223 0.413 0.000 2.093 612 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 612 L C 2.525 179.594 176.870 0.332 0.000 1.085 612 L CA 1.438 56.532 54.840 0.423 0.000 0.755 612 L CB -0.684 41.591 42.059 0.361 0.000 0.904 612 L HN 0.209 nan 8.230 nan 0.000 0.435 613 V N -0.817 119.160 119.914 0.105 0.000 2.488 613 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 613 V C 2.423 178.091 176.094 -0.709 0.000 1.046 613 V CA 1.458 63.576 62.300 -0.302 0.000 1.053 613 V CB -0.936 30.507 31.823 -0.635 0.000 0.679 613 V HN 0.549 nan 8.190 nan 0.000 0.458 614 G N -0.352 108.031 108.800 -0.695 0.000 2.534 614 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 614 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 614 G C 1.439 176.067 174.900 -0.454 0.000 1.128 614 G CA 0.852 45.271 45.100 -1.136 0.000 0.784 614 G HN 0.581 nan 8.290 nan 0.000 0.542 615 G N 0.002 108.759 108.800 -0.073 0.000 2.608 615 G HA2 0.040 4.000 3.960 -0.000 0.000 0.210 615 G HA3 0.040 4.000 3.960 -0.000 0.000 0.210 615 G C 1.708 176.407 174.900 -0.336 0.000 1.139 615 G CA 0.150 45.094 45.100 -0.260 0.000 0.812 615 G HN 0.232 nan 8.290 nan 0.000 0.529 616 M N 0.463 119.971 119.600 -0.153 0.000 2.319 616 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 616 M C 2.465 178.626 176.300 -0.232 0.000 1.068 616 M CA 0.665 55.864 55.300 -0.169 0.000 1.118 616 M CB -0.541 31.953 32.600 -0.178 0.000 1.395 616 M HN 0.068 nan 8.290 nan 0.000 0.435 617 R N 0.351 120.653 120.500 -0.331 0.000 2.062 617 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 617 R C 2.171 178.328 176.300 -0.239 0.000 1.128 617 R CA 1.334 57.240 56.100 -0.325 0.000 0.960 617 R CB -1.299 28.716 30.300 -0.475 0.000 0.855 617 R HN 0.461 nan 8.270 nan 0.000 0.432 618 V N -1.198 118.578 119.914 -0.229 0.000 3.380 618 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 618 V C 1.721 177.726 176.094 -0.148 0.000 1.168 618 V CA 1.024 63.228 62.300 -0.159 0.000 1.156 618 V CB -0.565 31.183 31.823 -0.124 0.000 0.785 618 V HN 0.066 nan 8.190 nan 0.000 0.487 619 L N 1.289 122.404 121.223 -0.180 0.000 2.607 619 L HA 0.550 4.890 4.340 -0.000 0.000 0.228 619 L C 1.659 178.463 176.870 -0.110 0.000 1.123 619 L CA 0.535 55.280 54.840 -0.159 0.000 0.890 619 L CB -0.367 41.568 42.059 -0.207 0.000 1.103 619 L HN 0.536 nan 8.230 nan 0.000 0.468 620 G N 1.176 109.912 108.800 -0.108 0.000 2.289 620 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 620 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 620 G C 0.449 175.316 174.900 -0.056 0.000 1.089 620 G CA 0.247 45.300 45.100 -0.077 0.000 0.939 620 G HN 0.451 nan 8.290 nan 0.000 0.499 621 A N -0.274 122.509 122.820 -0.062 0.000 2.610 621 A HA 0.502 4.822 4.320 -0.000 0.000 0.286 621 A C 0.894 178.486 177.584 0.013 0.000 1.306 621 A CA -0.202 51.824 52.037 -0.019 0.000 0.942 621 A CB 0.045 19.024 19.000 -0.035 0.000 1.112 621 A HN 0.410 nan 8.150 nan 0.000 0.527 622 N N 0.339 119.040 118.700 0.002 0.000 2.492 622 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 622 N C 0.771 176.329 175.510 0.079 0.000 1.215 622 N CA -0.416 52.671 53.050 0.062 0.000 0.923 622 N CB 0.145 38.638 38.487 0.011 0.000 1.092 622 N HN 0.460 nan 8.380 nan 0.000 0.448 623 F N -0.414 119.601 119.950 0.108 0.000 2.549 623 F HA -0.109 4.418 4.527 0.000 0.000 0.295 623 F C -0.058 175.796 175.800 0.090 0.000 1.124 623 F CA -0.021 58.044 58.000 0.109 0.000 1.482 623 F CB -0.259 38.815 39.000 0.123 0.000 1.108 623 F HN 0.380 nan 8.300 nan 0.000 0.602 624 D N -1.139 118.934 120.400 -0.545 0.000 2.904 624 D HA 0.390 5.030 4.640 -0.000 0.000 0.290 624 D C 1.181 177.360 176.300 -0.201 0.000 1.180 624 D CA -0.315 53.423 54.000 -0.437 0.000 1.065 624 D CB 0.069 40.478 40.800 -0.650 0.000 1.386 624 D HN -0.169 nan 8.370 nan 0.000 0.599 625 G N -0.858 107.852 108.800 -0.149 0.000 2.882 625 G HA2 0.034 3.994 3.960 -0.000 0.000 0.206 625 G HA3 0.034 3.994 3.960 -0.000 0.000 0.206 625 G C 0.523 175.379 174.900 -0.074 0.000 1.155 625 G CA 0.281 45.331 45.100 -0.083 0.000 0.800 625 G HN 0.387 nan 8.290 nan 0.000 0.524 626 S N -0.108 115.527 115.700 -0.109 0.000 2.552 626 S HA 0.135 4.605 4.470 -0.000 0.000 0.289 626 S C 1.293 175.876 174.600 -0.028 0.000 1.304 626 S CA -0.091 58.071 58.200 -0.064 0.000 1.063 626 S CB 0.622 63.780 63.200 -0.070 0.000 0.848 626 S HN 0.270 nan 8.310 nan 0.000 0.499 627 K N 2.834 123.239 120.400 0.008 0.000 2.372 627 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 627 K C -0.314 176.315 176.600 0.048 0.000 1.022 627 K CA -0.152 56.150 56.287 0.025 0.000 1.125 627 K CB -0.023 32.513 32.500 0.059 0.000 0.855 627 K HN 0.547 nan 8.250 nan 0.000 0.524 628 N N 1.114 119.849 118.700 0.058 0.000 2.434 628 N HA -0.030 4.710 4.740 -0.000 0.000 0.268 628 N C 1.051 176.522 175.510 -0.065 0.000 1.256 628 N CA 1.095 54.197 53.050 0.087 0.000 0.914 628 N CB 0.797 39.352 38.487 0.114 0.000 1.088 628 N HN 0.403 nan 8.380 nan 0.000 0.478 629 G N 0.722 109.372 108.800 -0.251 0.000 2.195 629 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 629 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 629 G C 0.117 174.337 174.900 -1.133 0.000 0.984 629 G CA -0.012 44.572 45.100 -0.861 0.000 0.633 629 G HN 0.468 nan 8.290 nan 0.000 0.525 630 V N 2.603 122.163 119.914 -0.590 0.000 2.071 630 V HA 0.348 4.468 4.120 -0.000 0.000 0.254 630 V C 0.308 176.261 176.094 -0.236 0.000 1.456 630 V CA -0.260 61.837 62.300 -0.337 0.000 1.383 630 V CB -0.931 30.823 31.823 -0.115 0.000 1.433 630 V HN 0.264 nan 8.190 nan 0.000 0.499 631 F N 1.820 121.636 119.950 -0.223 0.000 2.659 631 F HA 0.478 5.005 4.527 -0.000 0.000 0.360 631 F C 0.871 176.501 175.800 -0.283 0.000 1.218 631 F CA -0.155 57.474 58.000 -0.620 0.000 1.317 631 F CB -0.128 38.187 39.000 -1.141 0.000 1.697 631 F HN 0.285 nan 8.300 nan 0.000 0.637 632 T N 0.248 114.869 114.554 0.111 0.000 3.012 632 T HA 0.237 4.587 4.350 -0.000 0.000 0.330 632 T C -0.515 174.279 174.700 0.156 0.000 1.321 632 T CA -0.841 61.331 62.100 0.121 0.000 1.067 632 T CB 1.008 69.897 68.868 0.036 0.000 1.235 632 T HN 0.324 nan 8.240 nan 0.000 0.479 633 D N 3.384 123.872 120.400 0.147 0.000 2.690 633 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 633 D C 0.568 176.904 176.300 0.060 0.000 1.218 633 D CA -0.362 53.700 54.000 0.103 0.000 0.829 633 D CB -0.215 40.640 40.800 0.091 0.000 1.009 633 D HN 0.607 nan 8.370 nan 0.000 0.482 634 R N -0.701 119.827 120.500 0.047 0.000 3.101 634 R HA 0.252 4.592 4.340 -0.000 0.000 0.242 634 R C -1.542 174.757 176.300 -0.001 0.000 1.831 634 R CA -0.585 55.527 56.100 0.020 0.000 1.321 634 R CB -0.314 29.998 30.300 0.020 0.000 1.512 634 R HN -0.134 nan 8.270 nan 0.000 0.568 635 V N 1.956 121.864 119.914 -0.009 0.000 2.617 635 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 635 V C 1.481 177.549 176.094 -0.043 0.000 1.040 635 V CA 1.451 63.731 62.300 -0.033 0.000 1.149 635 V CB 0.913 32.716 31.823 -0.032 0.000 0.914 635 V HN 1.047 nan 8.190 nan 0.000 0.487 636 G N 2.984 111.744 108.800 -0.066 0.000 2.168 636 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.197 636 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.197 636 G C -0.273 174.579 174.900 -0.081 0.000 0.997 636 G CA -0.017 45.037 45.100 -0.076 0.000 0.658 636 G HN 1.281 nan 8.290 nan 0.000 0.513 637 V N 0.813 120.683 119.914 -0.073 0.000 2.638 637 V HA 0.754 4.874 4.120 -0.000 0.000 0.306 637 V C -0.070 175.989 176.094 -0.059 0.000 1.052 637 V CA -1.087 61.177 62.300 -0.061 0.000 0.885 637 V CB 1.642 33.446 31.823 -0.030 0.000 0.999 637 V HN 0.525 nan 8.190 nan 0.000 0.424 638 L N 7.321 128.503 121.223 -0.069 0.000 2.437 638 L HA 0.455 4.795 4.340 -0.000 0.000 0.243 638 L C 0.765 177.719 176.870 0.141 0.000 1.346 638 L CA 0.616 55.423 54.840 -0.056 0.000 1.233 638 L CB -0.510 41.444 42.059 -0.176 0.000 1.436 638 L HN 0.930 nan 8.230 nan 0.000 0.416 639 S N 0.373 116.172 115.700 0.164 0.000 2.694 639 S HA 0.346 4.816 4.470 -0.000 0.000 0.278 639 S C 0.851 175.538 174.600 0.145 0.000 1.152 639 S CA -0.339 58.054 58.200 0.321 0.000 1.010 639 S CB 0.677 64.031 63.200 0.257 0.000 1.104 639 S HN 0.571 nan 8.310 nan 0.000 0.547 640 N N -0.444 118.223 118.700 -0.056 0.000 2.295 640 N HA 0.085 4.825 4.740 -0.000 0.000 0.221 640 N C -0.154 175.316 175.510 -0.067 0.000 1.129 640 N CA -0.116 52.782 53.050 -0.254 0.000 0.836 640 N CB -0.373 37.908 38.487 -0.344 0.000 1.040 640 N HN 0.465 nan 8.380 nan 0.000 0.494 641 D N 0.961 121.336 120.400 -0.042 0.000 2.133 641 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 641 D C 1.266 177.516 176.300 -0.083 0.000 1.001 641 D CA 0.950 54.934 54.000 -0.026 0.000 0.844 641 D CB -0.426 40.376 40.800 0.002 0.000 0.944 641 D HN 0.368 nan 8.370 nan 0.000 0.447 642 F N 0.344 120.095 119.950 -0.330 0.000 2.115 642 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 642 F C 1.895 177.405 175.800 -0.483 0.000 1.092 642 F CA 1.561 59.270 58.000 -0.484 0.000 1.245 642 F CB -0.328 38.172 39.000 -0.834 0.000 0.995 642 F HN -0.086 nan 8.300 nan 0.000 0.481 643 F N -0.673 119.242 119.950 -0.059 0.000 2.187 643 F HA -0.065 4.462 4.527 -0.000 0.000 0.295 643 F C 2.280 178.002 175.800 -0.131 0.000 1.091 643 F CA 1.001 58.944 58.000 -0.094 0.000 1.308 643 F CB -1.326 37.671 39.000 -0.005 0.000 1.030 643 F HN -0.247 nan 8.300 nan 0.000 0.487 644 V N 0.816 120.770 119.914 0.067 0.000 2.282 644 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 644 V C 2.144 178.235 176.094 -0.004 0.000 1.057 644 V CA 2.159 64.478 62.300 0.032 0.000 1.032 644 V CB -0.654 31.186 31.823 0.030 0.000 0.645 644 V HN 0.374 nan 8.190 nan 0.000 0.447 645 N N -0.145 118.491 118.700 -0.106 0.000 2.207 645 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 645 N C 1.762 177.123 175.510 -0.249 0.000 1.020 645 N CA 1.224 54.170 53.050 -0.173 0.000 0.858 645 N CB -0.502 37.700 38.487 -0.475 0.000 0.991 645 N HN 0.395 nan 8.380 nan 0.000 0.427 646 L N 1.486 122.441 121.223 -0.446 0.000 2.021 646 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 646 L C 1.531 178.307 176.870 -0.157 0.000 1.074 646 L CA 1.660 56.217 54.840 -0.471 0.000 0.760 646 L CB -0.546 41.124 42.059 -0.647 0.000 0.889 646 L HN 0.144 nan 8.230 nan 0.000 0.433 647 L N -0.312 120.877 121.223 -0.057 0.000 2.653 647 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 647 L C 0.044 176.963 176.870 0.083 0.000 1.169 647 L CA -0.180 54.679 54.840 0.031 0.000 0.951 647 L CB -0.619 41.469 42.059 0.050 0.000 1.181 647 L HN 0.245 nan 8.230 nan 0.000 0.460 648 D N 0.935 121.420 120.400 0.142 0.000 2.313 648 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 648 D C 1.266 177.676 176.300 0.184 0.000 1.142 648 D CA -0.291 53.819 54.000 0.183 0.000 0.847 648 D CB 1.227 42.198 40.800 0.285 0.000 1.082 648 D HN 0.033 nan 8.370 nan 0.000 0.480 649 M N 2.928 122.581 119.600 0.088 0.000 2.617 649 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 649 M C 1.615 177.906 176.300 -0.016 0.000 1.067 649 M CA 0.852 56.181 55.300 0.050 0.000 1.057 649 M CB -0.462 32.149 32.600 0.019 0.000 1.397 649 M HN 0.322 nan 8.290 nan 0.000 0.499 650 R N 0.105 120.551 120.500 -0.090 0.000 2.299 650 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 650 R C -0.765 175.143 176.300 -0.653 0.000 0.971 650 R CA 0.499 56.352 56.100 -0.411 0.000 1.030 650 R CB 0.330 30.260 30.300 -0.616 0.000 0.932 650 R HN 0.196 nan 8.270 nan 0.000 0.477 651 Y N -0.064 120.185 120.300 -0.085 0.000 2.361 651 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 651 Y C -0.707 175.044 175.900 -0.248 0.000 0.965 651 Y CA -1.167 56.779 58.100 -0.257 0.000 1.091 651 Y CB 1.771 39.980 38.460 -0.419 0.000 1.182 651 Y HN -0.045 nan 8.280 nan 0.000 0.450 652 E N 2.971 123.085 120.200 -0.142 0.000 2.200 652 E HA 0.259 4.609 4.350 -0.000 0.000 0.283 652 E C -1.608 174.913 176.600 -0.131 0.000 1.015 652 E CA -0.573 55.798 56.400 -0.048 0.000 0.819 652 E CB 0.881 30.567 29.700 -0.024 0.000 1.081 652 E HN 0.579 nan 8.360 nan 0.000 0.397 653 W N 3.658 125.038 121.300 0.132 0.000 2.551 653 W HA 0.446 5.106 4.660 -0.000 0.000 0.330 653 W C -0.067 176.586 176.519 0.223 0.000 1.063 653 W CA -0.535 56.935 57.345 0.209 0.000 1.222 653 W CB 1.277 30.879 29.460 0.237 0.000 1.349 653 W HN 0.183 nan 8.180 nan 0.000 0.536 654 K N 1.593 122.226 120.400 0.389 0.000 2.568 654 K HA 0.661 4.981 4.320 -0.000 0.000 0.273 654 K C -0.899 175.552 176.600 -0.250 0.000 0.951 654 K CA -1.135 55.190 56.287 0.063 0.000 0.854 654 K CB 2.049 34.565 32.500 0.027 0.000 1.424 654 K HN 0.491 nan 8.250 nan 0.000 0.427 655 A N 0.630 123.159 122.820 -0.485 0.000 2.351 655 A HA 0.275 4.595 4.320 -0.000 0.000 0.257 655 A C 1.220 178.669 177.584 -0.224 0.000 1.087 655 A CA 0.430 52.130 52.037 -0.562 0.000 0.798 655 A CB 0.304 18.999 19.000 -0.508 0.000 1.033 655 A HN 0.870 nan 8.150 nan 0.000 0.488 656 T N -0.545 113.919 114.554 -0.149 0.000 2.818 656 T HA 0.036 4.386 4.350 -0.000 0.000 0.246 656 T C 0.763 175.430 174.700 -0.055 0.000 1.036 656 T CA 1.209 63.273 62.100 -0.061 0.000 1.160 656 T CB -0.411 68.451 68.868 -0.009 0.000 0.869 656 T HN 0.562 nan 8.240 nan 0.000 0.419 657 D N 0.713 121.083 120.400 -0.049 0.000 2.348 657 D HA 0.327 4.967 4.640 -0.000 0.000 0.272 657 D C 1.095 177.362 176.300 -0.055 0.000 1.237 657 D CA -0.155 53.823 54.000 -0.035 0.000 1.042 657 D CB 0.770 41.561 40.800 -0.014 0.000 1.117 657 D HN 0.396 nan 8.370 nan 0.000 0.548 658 E N -1.271 118.907 120.200 -0.036 0.000 2.465 658 E HA -0.007 4.343 4.350 -0.000 0.000 0.209 658 E C 1.784 178.372 176.600 -0.021 0.000 0.951 658 E CA 0.182 56.561 56.400 -0.036 0.000 0.997 658 E CB 0.232 29.918 29.700 -0.023 0.000 1.025 658 E HN 0.367 nan 8.360 nan 0.000 0.500 659 S N 1.804 117.497 115.700 -0.011 0.000 2.434 659 S HA -0.364 4.106 4.470 -0.000 0.000 0.250 659 S C 0.932 175.541 174.600 0.015 0.000 1.102 659 S CA 1.660 59.862 58.200 0.004 0.000 1.104 659 S CB -0.502 62.704 63.200 0.010 0.000 0.957 659 S HN 0.277 nan 8.310 nan 0.000 0.456 660 K N -0.142 120.254 120.400 -0.007 0.000 3.117 660 K HA -0.144 4.176 4.320 -0.000 0.000 0.269 660 K C -0.235 176.457 176.600 0.153 0.000 1.098 660 K CA 1.034 57.327 56.287 0.009 0.000 0.785 660 K CB -1.586 30.942 32.500 0.046 0.000 1.242 660 K HN 0.642 nan 8.250 nan 0.000 0.491 661 E N 0.022 120.294 120.200 0.121 0.000 2.481 661 E HA 0.086 4.436 4.350 -0.000 0.000 0.198 661 E C 0.099 176.838 176.600 0.232 0.000 1.027 661 E CA -0.020 56.481 56.400 0.167 0.000 0.900 661 E CB 0.361 30.115 29.700 0.090 0.000 0.993 661 E HN 0.197 nan 8.360 nan 0.000 0.482 662 L N 0.579 121.935 121.223 0.223 0.000 2.476 662 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 662 L C -1.564 175.452 176.870 0.243 0.000 0.965 662 L CA -0.616 54.382 54.840 0.263 0.000 0.845 662 L CB 1.143 43.291 42.059 0.149 0.000 1.259 662 L HN -0.283 nan 8.230 nan 0.000 0.403 663 F N 2.178 122.244 119.950 0.192 0.000 2.492 663 F HA 0.571 5.098 4.527 -0.000 0.000 0.327 663 F C 0.315 176.332 175.800 0.362 0.000 1.079 663 F CA -0.623 57.547 58.000 0.284 0.000 0.967 663 F CB 1.892 41.102 39.000 0.350 0.000 1.169 663 F HN 0.395 nan 8.300 nan 0.000 0.472 664 E N 0.680 121.126 120.200 0.410 0.000 2.175 664 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 664 E C -0.179 176.422 176.600 0.001 0.000 0.969 664 E CA -0.699 55.830 56.400 0.216 0.000 0.796 664 E CB 1.712 31.452 29.700 0.067 0.000 1.104 664 E HN 0.799 nan 8.360 nan 0.000 0.395 665 G N 3.194 111.748 108.800 -0.409 0.000 2.546 665 G HA2 0.173 4.133 3.960 -0.000 0.000 0.320 665 G HA3 0.173 4.133 3.960 -0.000 0.000 0.320 665 G C -0.166 174.381 174.900 -0.589 0.000 0.984 665 G CA -0.377 43.940 45.100 -1.304 0.000 1.183 665 G HN 0.307 nan 8.290 nan 0.000 0.443 666 R N 2.462 122.716 120.500 -0.410 0.000 2.229 666 R HA 0.158 4.498 4.340 -0.000 0.000 0.328 666 R C -0.499 175.712 176.300 -0.147 0.000 1.009 666 R CA -0.687 55.292 56.100 -0.201 0.000 0.864 666 R CB 0.805 31.019 30.300 -0.144 0.000 1.085 666 R HN 0.513 nan 8.270 nan 0.000 0.453 667 D N 3.010 123.333 120.400 -0.129 0.000 2.414 667 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 667 D C 0.642 176.816 176.300 -0.210 0.000 1.129 667 D CA 0.211 54.056 54.000 -0.260 0.000 0.885 667 D CB 0.996 41.649 40.800 -0.244 0.000 1.198 667 D HN 0.565 nan 8.370 nan 0.000 0.437 668 R N 2.861 123.218 120.500 -0.238 0.000 2.080 668 R HA 0.000 4.340 4.340 -0.000 0.000 0.222 668 R C 1.830 178.045 176.300 -0.141 0.000 1.107 668 R CA 0.266 56.271 56.100 -0.159 0.000 0.980 668 R CB -0.104 30.111 30.300 -0.142 0.000 0.879 668 R HN 0.551 nan 8.270 nan 0.000 0.439 669 E N 1.199 121.298 120.200 -0.169 0.000 2.114 669 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 669 E C 0.332 176.869 176.600 -0.106 0.000 1.008 669 E CA 1.826 58.148 56.400 -0.130 0.000 0.810 669 E CB -0.072 29.542 29.700 -0.143 0.000 0.739 669 E HN 0.408 nan 8.360 nan 0.000 0.456 670 T N -2.982 111.501 114.554 -0.118 0.000 3.160 670 T HA 0.409 4.759 4.350 -0.000 0.000 0.344 670 T C 0.768 175.411 174.700 -0.095 0.000 0.981 670 T CA -0.188 61.857 62.100 -0.093 0.000 1.170 670 T CB 1.091 69.909 68.868 -0.082 0.000 1.016 670 T HN 0.103 nan 8.240 nan 0.000 0.492 671 G N 2.553 111.302 108.800 -0.085 0.000 3.484 671 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 671 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 671 G C 0.342 175.190 174.900 -0.086 0.000 1.084 671 G CA 0.699 45.749 45.100 -0.082 0.000 0.668 671 G HN 0.938 nan 8.290 nan 0.000 0.678 672 E N -0.113 120.032 120.200 -0.091 0.000 2.366 672 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 672 E C -0.053 176.476 176.600 -0.118 0.000 1.015 672 E CA -0.905 55.439 56.400 -0.093 0.000 0.906 672 E CB 1.427 31.072 29.700 -0.091 0.000 0.979 672 E HN -0.069 nan 8.360 nan 0.000 0.443 673 V N 3.915 123.760 119.914 -0.115 0.000 2.540 673 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 673 V C 1.028 176.992 176.094 -0.217 0.000 1.024 673 V CA 0.373 62.583 62.300 -0.149 0.000 1.105 673 V CB 0.768 32.533 31.823 -0.096 0.000 0.938 673 V HN 0.672 nan 8.190 nan 0.000 0.482 674 K N 3.994 124.163 120.400 -0.385 0.000 2.172 674 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 674 K C -0.119 176.070 176.600 -0.686 0.000 1.040 674 K CA 1.018 56.878 56.287 -0.712 0.000 0.974 674 K CB 0.206 31.950 32.500 -1.259 0.000 0.857 674 K HN 0.525 nan 8.250 nan 0.000 0.464 675 F N -0.100 119.775 119.950 -0.126 0.000 2.577 675 F HA 0.365 4.892 4.527 -0.000 0.000 0.318 675 F C 0.400 176.313 175.800 0.189 0.000 1.065 675 F CA -1.453 56.599 58.000 0.087 0.000 0.929 675 F CB 1.346 40.459 39.000 0.187 0.000 1.237 675 F HN -0.210 nan 8.300 nan 0.000 0.468 676 T N -0.552 114.308 114.554 0.510 0.000 2.902 676 T HA 0.906 5.256 4.350 -0.000 0.000 0.280 676 T C -0.575 174.542 174.700 0.694 0.000 0.992 676 T CA -0.546 61.856 62.100 0.504 0.000 1.015 676 T CB 1.726 70.779 68.868 0.308 0.000 1.044 676 T HN 1.074 nan 8.240 nan 0.000 0.520 677 A N 1.173 124.350 122.820 0.595 0.000 2.574 677 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 677 A C 0.081 177.834 177.584 0.281 0.000 1.062 677 A CA -0.587 51.715 52.037 0.441 0.000 0.686 677 A CB 1.396 20.540 19.000 0.240 0.000 1.285 677 A HN 1.423 nan 8.150 nan 0.000 0.403 678 S N 0.932 116.721 115.700 0.150 0.000 2.738 678 S HA 0.480 4.950 4.470 -0.000 0.000 0.284 678 S C 0.860 175.450 174.600 -0.017 0.000 1.146 678 S CA -0.416 57.853 58.200 0.116 0.000 0.997 678 S CB 0.933 64.189 63.200 0.093 0.000 1.081 678 S HN 0.699 nan 8.310 nan 0.000 0.553 679 R N 0.009 120.508 120.500 -0.002 0.000 2.115 679 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 679 R C 2.464 178.699 176.300 -0.107 0.000 1.100 679 R CA 1.138 57.177 56.100 -0.101 0.000 0.980 679 R CB -0.862 29.427 30.300 -0.019 0.000 0.875 679 R HN 0.786 nan 8.270 nan 0.000 0.445 680 A N 1.315 124.109 122.820 -0.043 0.000 2.019 680 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 680 A C 1.254 178.903 177.584 0.110 0.000 1.164 680 A CA 1.599 53.622 52.037 -0.024 0.000 0.644 680 A CB -0.153 18.840 19.000 -0.012 0.000 0.805 680 A HN 0.162 nan 8.150 nan 0.000 0.449 681 D N -0.361 120.099 120.400 0.100 0.000 2.149 681 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 681 D C 1.659 178.083 176.300 0.207 0.000 0.967 681 D CA 0.700 54.851 54.000 0.252 0.000 0.848 681 D CB -0.224 40.673 40.800 0.162 0.000 0.998 681 D HN 0.247 nan 8.370 nan 0.000 0.474 682 L N 1.017 122.154 121.223 -0.142 0.000 2.240 682 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 682 L C 2.407 179.129 176.870 -0.246 0.000 1.106 682 L CA 0.666 55.289 54.840 -0.362 0.000 0.793 682 L CB -1.183 40.429 42.059 -0.745 0.000 0.927 682 L HN -0.049 nan 8.230 nan 0.000 0.446 683 V N -0.557 119.218 119.914 -0.231 0.000 2.546 683 V HA -0.288 3.832 4.120 -0.000 0.000 0.254 683 V C 2.274 178.222 176.094 -0.244 0.000 1.076 683 V CA 1.553 63.688 62.300 -0.276 0.000 1.087 683 V CB -0.493 31.111 31.823 -0.364 0.000 0.674 683 V HN 0.300 nan 8.190 nan 0.000 0.470 684 F N 1.046 120.970 119.950 -0.042 0.000 2.641 684 F HA 0.182 4.709 4.527 0.000 0.000 0.298 684 F C 2.113 177.920 175.800 0.012 0.000 1.146 684 F CA 1.161 59.187 58.000 0.044 0.000 1.464 684 F CB -0.443 38.668 39.000 0.185 0.000 1.101 684 F HN 0.337 nan 8.300 nan 0.000 0.585 685 G N -1.980 106.848 108.800 0.046 0.000 2.833 685 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 685 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 685 G C 1.457 176.327 174.900 -0.050 0.000 1.075 685 G CA 0.618 45.708 45.100 -0.018 0.000 0.799 685 G HN 0.327 nan 8.290 nan 0.000 0.541 686 S N -0.273 115.375 115.700 -0.087 0.000 2.502 686 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 686 S C 0.547 175.112 174.600 -0.058 0.000 1.009 686 S CA -0.152 58.001 58.200 -0.079 0.000 0.908 686 S CB -0.016 63.115 63.200 -0.115 0.000 0.801 686 S HN 0.239 nan 8.310 nan 0.000 0.505 687 N N 0.626 119.286 118.700 -0.067 0.000 2.438 687 N HA 0.385 5.125 4.740 -0.000 0.000 0.282 687 N C 0.731 176.227 175.510 -0.022 0.000 1.037 687 N CA -0.059 52.958 53.050 -0.055 0.000 0.942 687 N CB 1.737 40.168 38.487 -0.093 0.000 1.136 687 N HN 0.082 nan 8.380 nan 0.000 0.481 688 S N 1.682 117.375 115.700 -0.013 0.000 2.387 688 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 688 S C 1.753 176.359 174.600 0.010 0.000 1.026 688 S CA 0.515 58.716 58.200 0.002 0.000 0.972 688 S CB -0.105 63.096 63.200 0.001 0.000 0.814 688 S HN 0.427 nan 8.310 nan 0.000 0.477 689 V N 2.516 122.434 119.914 0.007 0.000 2.307 689 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 689 V C 2.202 178.321 176.094 0.041 0.000 1.045 689 V CA 1.421 63.731 62.300 0.018 0.000 1.024 689 V CB -0.750 31.080 31.823 0.013 0.000 0.651 689 V HN 0.442 nan 8.190 nan 0.000 0.449 690 L N -0.474 120.775 121.223 0.044 0.000 2.275 690 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 690 L C 2.685 179.658 176.870 0.171 0.000 1.119 690 L CA 1.188 56.101 54.840 0.121 0.000 0.790 690 L CB -0.618 41.473 42.059 0.054 0.000 0.919 690 L HN 0.273 nan 8.230 nan 0.000 0.443 691 R N 0.653 121.214 120.500 0.102 0.000 2.119 691 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 691 R C 2.174 178.513 176.300 0.066 0.000 1.088 691 R CA 1.160 57.321 56.100 0.100 0.000 0.984 691 R CB -0.013 30.319 30.300 0.054 0.000 0.884 691 R HN 0.286 nan 8.270 nan 0.000 0.447 692 A N 0.261 123.103 122.820 0.036 0.000 2.067 692 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 692 A C 2.145 179.707 177.584 -0.037 0.000 1.158 692 A CA 1.102 53.139 52.037 0.001 0.000 0.661 692 A CB -0.131 18.869 19.000 -0.001 0.000 0.801 692 A HN 0.161 nan 8.150 nan 0.000 0.452 693 V N -0.466 119.439 119.914 -0.016 0.000 2.331 693 V HA -0.102 4.018 4.120 -0.000 0.000 0.242 693 V C 3.011 178.999 176.094 -0.177 0.000 1.034 693 V CA 1.468 63.699 62.300 -0.116 0.000 1.027 693 V CB -1.387 30.436 31.823 0.001 0.000 0.667 693 V HN 0.543 nan 8.190 nan 0.000 0.457 694 A N -0.104 122.767 122.820 0.086 0.000 1.915 694 A HA -0.356 3.964 4.320 -0.000 0.000 0.220 694 A C 2.165 179.768 177.584 0.032 0.000 1.198 694 A CA 2.513 54.686 52.037 0.227 0.000 0.647 694 A CB -0.705 18.555 19.000 0.432 0.000 0.825 694 A HN 0.625 nan 8.150 nan 0.000 0.456 695 E N -0.749 119.454 120.200 0.005 0.000 2.160 695 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 695 E C 1.871 178.415 176.600 -0.094 0.000 0.991 695 E CA 1.288 57.678 56.400 -0.016 0.000 0.810 695 E CB -0.179 29.515 29.700 -0.010 0.000 0.742 695 E HN 0.458 nan 8.360 nan 0.000 0.466 696 V N 0.167 119.951 119.914 -0.216 0.000 2.626 696 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 696 V C 1.204 177.139 176.094 -0.264 0.000 1.067 696 V CA 1.314 63.451 62.300 -0.272 0.000 1.081 696 V CB -0.412 31.163 31.823 -0.414 0.000 0.686 696 V HN 0.303 nan 8.190 nan 0.000 0.468 697 Y N -0.217 119.901 120.300 -0.303 0.000 2.461 697 Y HA 0.504 5.054 4.550 0.000 0.000 0.277 697 Y C 1.940 177.626 175.900 -0.358 0.000 1.182 697 Y CA -0.235 57.568 58.100 -0.496 0.000 1.276 697 Y CB -0.512 37.185 38.460 -1.271 0.000 1.087 697 Y HN 0.195 nan 8.280 nan 0.000 0.519 698 A N -0.853 121.937 122.820 -0.050 0.000 2.229 698 A HA 0.151 4.471 4.320 -0.000 0.000 0.211 698 A C 1.127 178.710 177.584 -0.000 0.000 1.193 698 A CA 0.035 52.086 52.037 0.023 0.000 0.879 698 A CB -0.367 18.676 19.000 0.072 0.000 0.911 698 A HN 0.179 nan 8.150 nan 0.000 0.492 699 S N 1.079 116.774 115.700 -0.009 0.000 2.564 699 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 699 S C 1.261 175.864 174.600 0.005 0.000 1.333 699 S CA 0.112 58.315 58.200 0.004 0.000 1.048 699 S CB 1.199 64.403 63.200 0.006 0.000 0.900 699 S HN 0.707 nan 8.310 nan 0.000 0.505 700 S N 0.819 116.532 115.700 0.021 0.000 2.428 700 S HA -0.251 4.219 4.470 -0.000 0.000 0.240 700 S C 1.075 175.715 174.600 0.067 0.000 1.036 700 S CA 1.538 59.763 58.200 0.042 0.000 1.009 700 S CB -0.696 62.536 63.200 0.052 0.000 0.803 700 S HN 0.946 nan 8.310 nan 0.000 0.486 701 D N 0.425 120.859 120.400 0.057 0.000 2.424 701 D HA 0.399 5.039 4.640 -0.000 0.000 0.220 701 D C 0.943 177.297 176.300 0.091 0.000 1.150 701 D CA 0.319 54.367 54.000 0.081 0.000 0.831 701 D CB 0.247 41.085 40.800 0.062 0.000 0.981 701 D HN 0.483 nan 8.370 nan 0.000 0.500 702 A N -0.181 122.683 122.820 0.073 0.000 2.348 702 A HA 0.035 4.355 4.320 -0.000 0.000 0.224 702 A C 1.633 179.316 177.584 0.164 0.000 1.227 702 A CA -0.180 51.921 52.037 0.107 0.000 0.885 702 A CB -0.590 18.459 19.000 0.081 0.000 0.933 702 A HN 0.189 nan 8.150 nan 0.000 0.506 703 H N 0.861 120.010 119.070 0.131 0.000 2.319 703 H HA -0.117 4.439 4.556 0.000 0.000 0.299 703 H C 1.784 177.199 175.328 0.146 0.000 1.092 703 H CA 1.979 58.115 56.048 0.147 0.000 1.302 703 H CB 0.208 30.029 29.762 0.100 0.000 1.373 703 H HN 0.589 nan 8.280 nan 0.000 0.497 704 E N 0.525 120.871 120.200 0.243 0.000 1.999 704 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 704 E C 2.236 178.912 176.600 0.127 0.000 0.995 704 E CA 0.102 56.589 56.400 0.146 0.000 0.825 704 E CB -0.050 29.712 29.700 0.103 0.000 0.777 704 E HN 0.101 nan 8.360 nan 0.000 0.459 705 K N 0.499 120.981 120.400 0.136 0.000 2.324 705 K HA -0.277 4.043 4.320 -0.000 0.000 0.215 705 K C 1.972 178.670 176.600 0.164 0.000 0.924 705 K CA 2.084 58.472 56.287 0.169 0.000 0.953 705 K CB -1.213 31.413 32.500 0.211 0.000 1.058 705 K HN 0.188 nan 8.250 nan 0.000 0.504 706 F N 1.207 121.170 119.950 0.021 0.000 2.134 706 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 706 F C 2.233 177.957 175.800 -0.127 0.000 1.097 706 F CA 1.511 59.347 58.000 -0.272 0.000 1.264 706 F CB -0.562 38.247 39.000 -0.318 0.000 1.001 706 F HN -0.087 nan 8.300 nan 0.000 0.479 707 V N 0.622 120.333 119.914 -0.339 0.000 2.261 707 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 707 V C 2.472 178.437 176.094 -0.214 0.000 1.047 707 V CA 2.374 64.453 62.300 -0.369 0.000 1.015 707 V CB -0.824 30.945 31.823 -0.090 0.000 0.642 707 V HN 0.218 nan 8.190 nan 0.000 0.446 708 K N 0.092 120.437 120.400 -0.092 0.000 1.991 708 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 708 K C 1.973 178.544 176.600 -0.049 0.000 1.049 708 K CA 2.060 58.327 56.287 -0.033 0.000 0.932 708 K CB -0.513 31.998 32.500 0.019 0.000 0.717 708 K HN 0.393 nan 8.250 nan 0.000 0.441 709 D N -0.292 120.083 120.400 -0.042 0.000 2.172 709 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 709 D C 1.646 177.875 176.300 -0.119 0.000 0.999 709 D CA 0.937 54.923 54.000 -0.024 0.000 0.856 709 D CB -0.219 40.633 40.800 0.087 0.000 0.934 709 D HN 0.109 nan 8.370 nan 0.000 0.453 710 F N 0.971 120.646 119.950 -0.458 0.000 2.102 710 F HA -0.216 4.311 4.527 0.000 0.000 0.298 710 F C 2.225 177.934 175.800 -0.151 0.000 1.105 710 F CA 1.074 58.817 58.000 -0.429 0.000 1.239 710 F CB -0.306 38.185 39.000 -0.850 0.000 0.991 710 F HN -0.181 nan 8.300 nan 0.000 0.474 711 V N 0.290 120.116 119.914 -0.148 0.000 2.358 711 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 711 V C 2.690 178.747 176.094 -0.061 0.000 1.047 711 V CA 1.614 63.859 62.300 -0.090 0.000 1.035 711 V CB -1.530 30.287 31.823 -0.010 0.000 0.658 711 V HN 0.472 nan 8.190 nan 0.000 0.452 712 A N 0.183 122.968 122.820 -0.059 0.000 1.877 712 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 712 A C 2.446 179.997 177.584 -0.055 0.000 1.186 712 A CA 2.203 54.221 52.037 -0.032 0.000 0.620 712 A CB -0.883 18.112 19.000 -0.009 0.000 0.822 712 A HN 0.552 nan 8.150 nan 0.000 0.443 713 A N -1.201 121.568 122.820 -0.085 0.000 1.858 713 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 713 A C 2.127 179.642 177.584 -0.115 0.000 1.190 713 A CA 1.431 53.419 52.037 -0.081 0.000 0.617 713 A CB -1.123 17.846 19.000 -0.052 0.000 0.827 713 A HN 0.839 nan 8.150 nan 0.000 0.443 714 W N 0.705 121.739 121.300 -0.443 0.000 2.290 714 W HA -0.255 4.405 4.660 0.000 0.000 0.323 714 W C 1.869 178.271 176.519 -0.196 0.000 1.260 714 W CA 2.581 59.697 57.345 -0.382 0.000 1.266 714 W CB -0.460 28.641 29.460 -0.598 0.000 1.149 714 W HN 0.211 nan 8.180 nan 0.000 0.482 715 V N 1.448 121.334 119.914 -0.046 0.000 2.515 715 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 715 V C 2.486 178.460 176.094 -0.200 0.000 1.058 715 V CA 2.383 64.621 62.300 -0.104 0.000 1.064 715 V CB -0.848 30.974 31.823 -0.002 0.000 0.675 715 V HN 0.220 nan 8.190 nan 0.000 0.461 716 K N -0.006 120.288 120.400 -0.176 0.000 2.148 716 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 716 K C 1.939 178.369 176.600 -0.283 0.000 1.050 716 K CA 1.463 57.635 56.287 -0.192 0.000 0.942 716 K CB -0.102 32.322 32.500 -0.127 0.000 0.724 716 K HN 0.312 nan 8.250 nan 0.000 0.446 717 V N 1.588 121.303 119.914 -0.332 0.000 2.427 717 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 717 V C 2.420 178.215 176.094 -0.499 0.000 1.051 717 V CA 1.374 63.415 62.300 -0.433 0.000 1.048 717 V CB -0.336 31.199 31.823 -0.480 0.000 0.666 717 V HN 0.412 nan 8.190 nan 0.000 0.456 718 M N 0.251 119.548 119.600 -0.506 0.000 2.279 718 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 718 M C 1.273 177.360 176.300 -0.356 0.000 1.062 718 M CA 1.349 56.394 55.300 -0.424 0.000 1.099 718 M CB -1.128 31.260 32.600 -0.354 0.000 1.394 718 M HN 0.385 nan 8.290 nan 0.000 0.426 719 N N -0.028 118.453 118.700 -0.365 0.000 2.203 719 N HA 0.210 4.950 4.740 -0.000 0.000 0.207 719 N C 1.561 176.772 175.510 -0.498 0.000 1.130 719 N CA 0.064 52.896 53.050 -0.364 0.000 0.861 719 N CB 0.231 38.550 38.487 -0.280 0.000 1.005 719 N HN 0.317 nan 8.380 nan 0.000 0.507 720 L N 0.801 121.647 121.223 -0.627 0.000 2.042 720 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 720 L C 1.449 177.542 176.870 -1.295 0.000 1.076 720 L CA 1.534 55.783 54.840 -0.984 0.000 0.749 720 L CB -0.194 41.073 42.059 -1.320 0.000 0.893 720 L HN 0.159 nan 8.230 nan 0.000 0.432 721 D N -1.717 118.054 120.400 -1.049 0.000 2.339 721 D HA -0.086 4.554 4.640 -0.000 0.000 0.217 721 D C 1.004 176.597 176.300 -1.179 0.000 1.050 721 D CA 0.020 53.327 54.000 -1.155 0.000 0.856 721 D CB -0.162 40.450 40.800 -0.313 0.000 0.922 721 D HN -0.024 nan 8.370 nan 0.000 0.518 722 R N 0.968 120.990 120.500 -0.797 0.000 4.860 722 R HA 0.106 4.446 4.340 -0.000 0.000 0.191 722 R C 0.115 176.199 176.300 -0.359 0.000 1.936 722 R CA -0.277 55.552 56.100 -0.452 0.000 1.609 722 R CB -1.346 28.760 30.300 -0.322 0.000 1.392 722 R HN 0.249 nan 8.270 nan 0.000 0.844 723 F N 0.804 120.721 119.950 -0.055 0.000 2.269 723 F HA -0.184 4.343 4.527 0.000 0.000 0.301 723 F C 2.074 177.854 175.800 -0.033 0.000 1.082 723 F CA 1.043 59.023 58.000 -0.033 0.000 1.360 723 F CB -0.317 38.683 39.000 0.000 0.000 1.041 723 F HN 0.273 nan 8.300 nan 0.000 0.512 724 D N 0.964 121.419 120.400 0.093 0.000 2.228 724 D HA -0.259 4.381 4.640 -0.000 0.000 0.203 724 D C 1.618 177.918 176.300 0.000 0.000 0.988 724 D CA 1.224 55.247 54.000 0.037 0.000 0.864 724 D CB -0.654 40.151 40.800 0.009 0.000 0.928 724 D HN 0.364 nan 8.370 nan 0.000 0.469 725 L N -1.801 119.402 121.223 -0.034 0.000 4.192 725 L HA -0.206 4.134 4.340 -0.000 0.000 0.403 725 L C 0.027 176.870 176.870 -0.045 0.000 1.163 725 L CA 0.270 55.089 54.840 -0.036 0.000 0.937 725 L CB -1.406 40.660 42.059 0.011 0.000 2.134 725 L HN 0.309 nan 8.230 nan 0.000 0.754 726 L N 0.000 121.186 121.223 -0.062 0.000 2.949 726 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 726 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 726 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502