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 2oup_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHDLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEE 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.310 175.328 -0.031 0.000 0.993 447 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 447 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 448 M N 1.795 121.485 119.600 0.150 0.000 2.277 448 M HA 0.529 5.008 4.480 -0.001 0.000 0.350 448 M C 0.112 176.397 176.300 -0.024 0.000 1.180 448 M CA -0.174 55.167 55.300 0.069 0.000 1.103 448 M CB 1.390 34.003 32.600 0.022 0.000 1.577 448 M HN 0.184 nan 8.290 nan 0.000 0.459 449 S N 2.955 118.635 115.700 -0.032 0.000 2.601 449 S HA 0.669 5.138 4.470 -0.001 0.000 0.271 449 S C 0.048 174.615 174.600 -0.055 0.000 1.305 449 S CA -0.579 57.598 58.200 -0.038 0.000 1.022 449 S CB 0.714 63.893 63.200 -0.035 0.000 0.940 449 S HN 0.510 nan 8.310 nan 0.000 0.525 450 I N 1.704 122.256 120.570 -0.031 0.000 2.509 450 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 450 I C 0.491 176.639 176.117 0.051 0.000 1.020 450 I CA -0.989 60.315 61.300 0.005 0.000 1.088 450 I CB 1.506 39.508 38.000 0.003 0.000 1.267 450 I HN 0.747 nan 8.210 nan 0.000 0.430 451 C N 2.680 122.039 119.300 0.098 0.000 2.745 451 C HA 0.489 4.948 4.460 -0.001 0.000 0.387 451 C C 1.184 176.265 174.990 0.153 0.000 1.312 451 C CA -0.322 58.755 59.018 0.098 0.000 2.204 451 C CB -0.018 27.795 27.740 0.120 0.000 2.686 451 C HN 0.913 nan 8.230 nan 0.000 0.705 452 T N -0.641 113.979 114.554 0.109 0.000 2.902 452 T HA 0.441 4.790 4.350 -0.001 0.000 0.280 452 T C 1.098 175.838 174.700 0.067 0.000 0.992 452 T CA 0.114 62.263 62.100 0.082 0.000 1.015 452 T CB 1.232 70.101 68.868 0.001 0.000 1.044 452 T HN 1.314 nan 8.240 nan 0.000 0.520 453 S N 0.497 116.175 115.700 -0.036 0.000 2.368 453 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 453 S C 1.633 175.817 174.600 -0.693 0.000 1.030 453 S CA 1.124 59.056 58.200 -0.446 0.000 0.999 453 S CB -0.837 62.229 63.200 -0.224 0.000 0.844 453 S HN 0.828 nan 8.310 nan 0.000 0.459 454 E N 1.384 121.386 120.200 -0.330 0.000 2.118 454 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 454 E C 2.231 178.691 176.600 -0.233 0.000 0.992 454 E CA 1.488 57.730 56.400 -0.263 0.000 0.804 454 E CB -0.192 29.421 29.700 -0.144 0.000 0.741 454 E HN 0.722 nan 8.360 nan 0.000 0.458 455 E N 0.362 120.464 120.200 -0.163 0.000 2.028 455 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 455 E C 2.092 178.692 176.600 -0.001 0.000 0.988 455 E CA 1.317 57.679 56.400 -0.064 0.000 0.799 455 E CB -0.230 29.465 29.700 -0.009 0.000 0.755 455 E HN 0.544 nan 8.360 nan 0.000 0.447 456 W N 0.930 122.217 121.300 -0.022 0.000 2.518 456 W HA -0.033 4.626 4.660 -0.001 0.000 0.273 456 W C 1.326 177.853 176.519 0.012 0.000 1.247 456 W CA 0.328 57.665 57.345 -0.013 0.000 1.288 456 W CB -0.439 28.999 29.460 -0.036 0.000 1.107 456 W HN 0.053 nan 8.180 nan 0.000 0.586 457 Q N 0.933 120.446 119.800 -0.478 0.000 2.172 457 Q HA -0.029 4.311 4.340 -0.001 0.000 0.200 457 Q C 2.715 178.656 176.000 -0.099 0.000 0.964 457 Q CA 1.617 57.180 55.803 -0.400 0.000 0.855 457 Q CB -0.545 27.795 28.738 -0.664 0.000 0.918 457 Q HN 0.435 nan 8.270 nan 0.000 0.444 458 G N 1.242 109.989 108.800 -0.089 0.000 2.422 458 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 458 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 458 G C 1.393 176.352 174.900 0.099 0.000 1.146 458 G CA 0.491 45.593 45.100 0.003 0.000 0.769 458 G HN 0.237 nan 8.290 nan 0.000 0.547 459 L N 0.442 121.734 121.223 0.116 0.000 2.056 459 L HA 0.146 4.485 4.340 -0.001 0.000 0.207 459 L C 2.783 179.791 176.870 0.230 0.000 1.078 459 L CA 1.506 56.447 54.840 0.169 0.000 0.749 459 L CB -0.413 41.741 42.059 0.159 0.000 0.901 459 L HN 0.210 nan 8.230 nan 0.000 0.433 460 M N -1.245 118.487 119.600 0.221 0.000 2.202 460 M HA -0.248 4.231 4.480 -0.001 0.000 0.262 460 M C 1.958 178.371 176.300 0.187 0.000 1.063 460 M CA 1.719 57.153 55.300 0.223 0.000 1.097 460 M CB -0.262 32.484 32.600 0.244 0.000 1.382 460 M HN 0.423 nan 8.290 nan 0.000 0.413 461 Q N -0.971 118.924 119.800 0.159 0.000 2.408 461 Q HA 0.072 4.412 4.340 -0.001 0.000 0.205 461 Q C 0.304 176.384 176.000 0.133 0.000 0.919 461 Q CA -0.212 55.662 55.803 0.118 0.000 0.932 461 Q CB 0.119 28.900 28.738 0.071 0.000 1.058 461 Q HN 0.330 nan 8.270 nan 0.000 0.517 462 F N 2.194 122.178 119.950 0.056 0.000 2.607 462 F HA -0.031 4.496 4.527 -0.001 0.000 0.374 462 F C -0.165 175.666 175.800 0.051 0.000 1.104 462 F CA 0.687 58.716 58.000 0.049 0.000 1.296 462 F CB 0.743 39.780 39.000 0.063 0.000 1.085 462 F HN -0.283 nan 8.300 nan 0.000 0.584 463 T N 7.902 121.915 114.554 -0.901 0.000 2.841 463 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 463 T C -0.980 173.142 174.700 -0.963 0.000 0.991 463 T CA -0.581 61.149 62.100 -0.617 0.000 0.966 463 T CB 1.337 70.009 68.868 -0.326 0.000 0.962 463 T HN 0.591 nan 8.240 nan 0.000 0.438 464 L N 5.789 126.718 121.223 -0.491 0.000 2.361 464 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 464 L C -2.240 174.460 176.870 -0.283 0.000 1.113 464 L CA -1.600 53.048 54.840 -0.320 0.000 0.849 464 L CB -0.032 41.891 42.059 -0.226 0.000 1.155 464 L HN 0.373 nan 8.230 nan 0.000 0.452 465 P HA -0.062 nan 4.420 nan 0.000 0.261 465 P C 0.997 178.191 177.300 -0.177 0.000 1.173 465 P CA -0.096 62.902 63.100 -0.170 0.000 0.760 465 P CB 0.529 32.160 31.700 -0.115 0.000 0.783 466 V N 4.538 124.372 119.914 -0.132 0.000 2.380 466 V HA -0.322 3.797 4.120 -0.001 0.000 0.251 466 V C 2.400 178.425 176.094 -0.116 0.000 1.063 466 V CA 2.476 64.707 62.300 -0.114 0.000 1.055 466 V CB -1.127 30.654 31.823 -0.070 0.000 0.657 466 V HN 0.678 nan 8.190 nan 0.000 0.455 467 R N 0.764 121.207 120.500 -0.096 0.000 2.127 467 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 467 R C 2.043 178.270 176.300 -0.123 0.000 1.134 467 R CA 1.752 57.806 56.100 -0.076 0.000 0.975 467 R CB -0.675 29.605 30.300 -0.033 0.000 0.865 467 R HN 0.427 nan 8.270 nan 0.000 0.447 468 L N 0.327 121.425 121.223 -0.208 0.000 2.313 468 L HA -0.047 4.292 4.340 -0.001 0.000 0.214 468 L C 2.365 179.001 176.870 -0.389 0.000 1.119 468 L CA 0.297 54.942 54.840 -0.326 0.000 0.809 468 L CB -0.396 41.400 42.059 -0.437 0.000 0.933 468 L HN 0.344 nan 8.230 nan 0.000 0.449 469 C N 0.255 119.353 119.300 -0.337 0.000 2.401 469 C HA -0.227 4.232 4.460 -0.001 0.000 0.276 469 C C 2.895 177.793 174.990 -0.154 0.000 1.233 469 C CA 1.195 60.034 59.018 -0.299 0.000 1.753 469 C CB -0.679 26.964 27.740 -0.162 0.000 2.029 469 C HN 0.474 nan 8.230 nan 0.000 0.478 470 K N 0.659 120.982 120.400 -0.128 0.000 2.103 470 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 470 K C 1.945 178.473 176.600 -0.119 0.000 1.052 470 K CA 1.201 57.441 56.287 -0.079 0.000 0.945 470 K CB -0.097 32.377 32.500 -0.042 0.000 0.722 470 K HN 0.561 nan 8.250 nan 0.000 0.443 471 E N 0.535 120.616 120.200 -0.197 0.000 2.106 471 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 471 E C 1.928 178.182 176.600 -0.577 0.000 0.984 471 E CA 1.047 57.297 56.400 -0.249 0.000 0.806 471 E CB -0.053 29.560 29.700 -0.144 0.000 0.750 471 E HN 0.346 nan 8.360 nan 0.000 0.458 472 I N 1.671 121.750 120.570 -0.819 0.000 2.567 472 I HA -0.206 3.963 4.170 -0.001 0.000 0.257 472 I C 1.898 177.983 176.117 -0.054 0.000 1.184 472 I CA 0.784 61.604 61.300 -0.800 0.000 1.451 472 I CB -0.201 37.471 38.000 -0.547 0.000 1.089 472 I HN 0.027 nan 8.210 nan 0.000 0.441 473 E N 0.858 121.036 120.200 -0.037 0.000 2.358 473 E HA 0.083 4.432 4.350 -0.001 0.000 0.195 473 E C 0.816 177.343 176.600 -0.122 0.000 1.010 473 E CA 0.379 56.776 56.400 -0.006 0.000 0.856 473 E CB 0.015 29.691 29.700 -0.040 0.000 0.795 473 E HN 0.458 nan 8.360 nan 0.000 0.504 474 L N 0.529 121.697 121.223 -0.091 0.000 2.371 474 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 474 L C 1.342 178.195 176.870 -0.028 0.000 1.124 474 L CA -0.500 54.261 54.840 -0.131 0.000 0.816 474 L CB 0.325 42.229 42.059 -0.258 0.000 1.129 474 L HN -0.096 nan 8.230 nan 0.000 0.448 475 F N 1.030 121.011 119.950 0.052 0.000 2.126 475 F HA -0.230 4.296 4.527 -0.001 0.000 0.299 475 F C 2.494 178.404 175.800 0.184 0.000 1.096 475 F CA 1.364 59.441 58.000 0.128 0.000 1.255 475 F CB -0.232 38.831 39.000 0.106 0.000 0.997 475 F HN 0.662 nan 8.300 nan 0.000 0.479 476 H N -1.359 117.947 119.070 0.393 0.000 2.547 476 H HA -0.040 4.515 4.556 -0.001 0.000 0.266 476 H C 0.568 176.042 175.328 0.244 0.000 0.988 476 H CA -0.316 55.891 56.048 0.266 0.000 1.147 476 H CB -1.225 28.650 29.762 0.188 0.000 1.365 476 H HN 0.190 nan 8.280 nan 0.000 0.589 477 F N 3.568 123.421 119.950 -0.162 0.000 2.623 477 F HA 0.038 4.564 4.527 -0.001 0.000 0.383 477 F C -0.015 175.718 175.800 -0.112 0.000 1.077 477 F CA -0.223 57.680 58.000 -0.162 0.000 1.268 477 F CB 0.477 39.288 39.000 -0.315 0.000 1.053 477 F HN 0.120 nan 8.300 nan 0.000 0.571 478 D N 6.408 126.367 120.400 -0.734 0.000 2.381 478 D HA 0.167 4.806 4.640 -0.001 0.000 0.235 478 D C 0.981 176.785 176.300 -0.827 0.000 1.068 478 D CA -0.454 53.204 54.000 -0.570 0.000 0.832 478 D CB 0.539 41.182 40.800 -0.262 0.000 1.101 478 D HN 0.538 nan 8.370 nan 0.000 0.515 479 I N 1.334 121.540 120.570 -0.607 0.000 3.001 479 I HA 0.161 4.330 4.170 -0.001 0.000 0.268 479 I C 1.769 177.989 176.117 0.172 0.000 1.267 479 I CA 0.355 61.534 61.300 -0.203 0.000 1.472 479 I CB -0.239 37.588 38.000 -0.289 0.000 1.089 479 I HN 0.388 nan 8.210 nan 0.000 0.468 480 G N 3.312 112.085 108.800 -0.045 0.000 2.624 480 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.221 480 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.221 480 G C -0.443 174.455 174.900 -0.004 0.000 1.169 480 G CA 1.329 46.467 45.100 0.064 0.000 0.771 480 G HN 0.506 nan 8.290 nan 0.000 0.598 481 P HA 0.190 nan 4.420 nan 0.000 0.255 481 P C -0.342 176.493 177.300 -0.775 0.000 1.301 481 P CA 0.189 62.912 63.100 -0.628 0.000 0.817 481 P CB -0.321 30.908 31.700 -0.786 0.000 1.259 482 F N -0.930 119.060 119.950 0.066 0.000 2.749 482 F HA 0.325 4.851 4.527 -0.001 0.000 0.380 482 F C 1.776 177.356 175.800 -0.366 0.000 1.365 482 F CA -0.575 57.418 58.000 -0.012 0.000 1.186 482 F CB 0.172 39.260 39.000 0.146 0.000 1.080 482 F HN -0.145 nan 8.300 nan 0.000 0.513 483 E N 1.902 121.722 120.200 -0.633 0.000 2.086 483 E HA -0.325 4.025 4.350 -0.001 0.000 0.200 483 E C 1.849 177.842 176.600 -1.013 0.000 1.012 483 E CA 2.462 57.871 56.400 -1.651 0.000 0.812 483 E CB -0.031 28.941 29.700 -1.213 0.000 0.743 483 E HN 0.752 nan 8.360 nan 0.000 0.453 484 N N -0.621 117.808 118.700 -0.452 0.000 2.364 484 N HA -0.178 4.562 4.740 -0.001 0.000 0.183 484 N C 1.586 176.946 175.510 -0.249 0.000 1.022 484 N CA 1.413 54.311 53.050 -0.253 0.000 0.883 484 N CB -0.137 38.289 38.487 -0.102 0.000 0.965 484 N HN 0.242 nan 8.380 nan 0.000 0.438 485 M N -1.462 118.016 119.600 -0.203 0.000 2.495 485 M HA 0.136 4.615 4.480 -0.001 0.000 0.237 485 M C 0.661 176.939 176.300 -0.038 0.000 1.131 485 M CA -0.116 55.056 55.300 -0.213 0.000 1.032 485 M CB 0.015 32.711 32.600 0.160 0.000 1.513 485 M HN 0.167 nan 8.290 nan 0.000 0.488 486 W N 1.499 122.787 121.300 -0.020 0.000 2.318 486 W HA -0.085 4.575 4.660 -0.001 0.000 0.313 486 W C -0.663 175.894 176.519 0.064 0.000 1.221 486 W CA 1.321 58.665 57.345 -0.001 0.000 1.266 486 W CB -2.589 26.830 29.460 -0.069 0.000 1.150 486 W HN 0.182 nan 8.180 nan 0.000 0.496 487 P HA -0.100 nan 4.420 nan 0.000 0.216 487 P C 1.908 179.317 177.300 0.181 0.000 1.153 487 P CA 2.818 66.134 63.100 0.359 0.000 0.848 487 P CB -0.489 31.349 31.700 0.229 0.000 0.787 488 G N -0.446 108.288 108.800 -0.110 0.000 2.408 488 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 488 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 488 G C 1.528 176.537 174.900 0.181 0.000 1.150 488 G CA 0.394 45.469 45.100 -0.042 0.000 0.776 488 G HN 0.233 nan 8.290 nan 0.000 0.542 489 I N -0.506 120.159 120.570 0.158 0.000 2.286 489 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 489 I C 2.352 178.559 176.117 0.150 0.000 1.115 489 I CA 0.749 62.147 61.300 0.163 0.000 1.392 489 I CB -0.164 37.946 38.000 0.184 0.000 1.065 489 I HN 0.183 nan 8.210 nan 0.000 0.418 490 F N 1.003 120.981 119.950 0.047 0.000 2.146 490 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 490 F C 2.330 178.128 175.800 -0.002 0.000 1.096 490 F CA 1.401 59.411 58.000 0.016 0.000 1.275 490 F CB -0.349 38.685 39.000 0.057 0.000 1.008 490 F HN -0.244 nan 8.300 nan 0.000 0.480 491 V N -0.219 119.719 119.914 0.039 0.000 2.332 491 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 491 V C 2.118 178.004 176.094 -0.347 0.000 1.055 491 V CA 2.296 64.481 62.300 -0.190 0.000 1.038 491 V CB -1.163 30.619 31.823 -0.067 0.000 0.651 491 V HN 0.546 nan 8.190 nan 0.000 0.450 492 Y N 0.235 120.398 120.300 -0.229 0.000 2.128 492 Y HA -0.287 4.263 4.550 -0.001 0.000 0.284 492 Y C 2.490 178.221 175.900 -0.280 0.000 1.154 492 Y CA 2.072 60.063 58.100 -0.180 0.000 1.149 492 Y CB -0.253 38.144 38.460 -0.107 0.000 0.976 492 Y HN 0.162 nan 8.280 nan 0.000 0.505 493 M N -1.342 118.003 119.600 -0.425 0.000 2.117 493 M HA -0.222 4.257 4.480 -0.001 0.000 0.262 493 M C 2.006 178.043 176.300 -0.438 0.000 1.065 493 M CA 1.576 56.395 55.300 -0.802 0.000 1.114 493 M CB -0.544 31.496 32.600 -0.933 0.000 1.361 493 M HN 0.164 nan 8.290 nan 0.000 0.408 494 V N -0.276 119.359 119.914 -0.466 0.000 2.295 494 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 494 V C 2.027 178.099 176.094 -0.037 0.000 1.049 494 V CA 1.982 64.136 62.300 -0.243 0.000 1.024 494 V CB -1.082 30.593 31.823 -0.247 0.000 0.648 494 V HN 0.501 nan 8.190 nan 0.000 0.447 495 H N -0.525 118.440 119.070 -0.174 0.000 2.353 495 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 495 H C 2.584 177.801 175.328 -0.185 0.000 1.090 495 H CA 1.059 57.016 56.048 -0.152 0.000 1.327 495 H CB 0.141 29.820 29.762 -0.138 0.000 1.383 495 H HN 0.215 nan 8.280 nan 0.000 0.508 496 R N 0.072 120.478 120.500 -0.156 0.000 2.090 496 R HA -0.046 4.293 4.340 -0.001 0.000 0.228 496 R C 2.502 178.813 176.300 0.019 0.000 1.110 496 R CA 0.779 56.798 56.100 -0.136 0.000 0.973 496 R CB -0.651 29.513 30.300 -0.228 0.000 0.869 496 R HN 0.187 nan 8.270 nan 0.000 0.440 497 S N -0.467 115.303 115.700 0.117 0.000 2.388 497 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 497 S C 1.779 176.461 174.600 0.137 0.000 1.034 497 S CA 0.831 59.129 58.200 0.164 0.000 0.963 497 S CB 0.075 63.395 63.200 0.200 0.000 0.827 497 S HN 0.438 nan 8.310 nan 0.000 0.481 498 C N 0.843 120.174 119.300 0.050 0.000 3.019 498 C HA 0.655 5.114 4.460 -0.001 0.000 0.295 498 C C 1.140 176.096 174.990 -0.056 0.000 1.256 498 C CA -0.218 58.792 59.018 -0.014 0.000 1.706 498 C CB -0.758 26.930 27.740 -0.086 0.000 2.153 498 C HN 0.784 nan 8.230 nan 0.000 0.618 499 G N 0.970 109.744 108.800 -0.042 0.000 2.770 499 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.686 499 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.686 499 G C 0.412 175.227 174.900 -0.143 0.000 1.180 499 G CA 0.069 45.117 45.100 -0.087 0.000 0.767 499 G HN 0.443 nan 8.290 nan 0.000 0.646 500 T N -1.806 112.593 114.554 -0.258 0.000 2.977 500 T HA 0.094 4.443 4.350 -0.001 0.000 0.271 500 T C 2.040 176.524 174.700 -0.359 0.000 1.105 500 T CA 2.290 64.045 62.100 -0.575 0.000 1.116 500 T CB 0.117 68.703 68.868 -0.470 0.000 0.878 500 T HN 1.682 nan 8.240 nan 0.000 0.509 501 S N -0.999 114.588 115.700 -0.188 0.000 2.578 501 S HA 0.160 4.629 4.470 -0.001 0.000 0.231 501 S C 1.788 176.324 174.600 -0.107 0.000 0.994 501 S CA 0.001 58.135 58.200 -0.109 0.000 0.956 501 S CB -0.798 62.353 63.200 -0.082 0.000 0.870 501 S HN 0.658 nan 8.310 nan 0.000 0.494 502 C N 1.167 120.359 119.300 -0.181 0.000 2.413 502 C HA 0.210 4.669 4.460 -0.001 0.000 0.277 502 C C 0.277 175.007 174.990 -0.433 0.000 1.265 502 C CA 0.547 59.345 59.018 -0.367 0.000 1.752 502 C CB -1.183 26.216 27.740 -0.568 0.000 1.998 502 C HN 0.541 nan 8.230 nan 0.000 0.489 503 F N 0.588 120.544 119.950 0.010 0.000 2.577 503 F HA 0.460 4.986 4.527 -0.001 0.000 0.318 503 F C 0.017 175.815 175.800 -0.003 0.000 1.065 503 F CA -1.179 56.810 58.000 -0.018 0.000 0.929 503 F CB 0.716 39.686 39.000 -0.051 0.000 1.237 503 F HN 0.064 nan 8.300 nan 0.000 0.468 504 E N 2.430 122.743 120.200 0.189 0.000 2.299 504 E HA 0.051 4.400 4.350 -0.001 0.000 0.272 504 E C 0.821 177.480 176.600 0.097 0.000 1.043 504 E CA -0.175 56.281 56.400 0.093 0.000 0.895 504 E CB 0.956 30.679 29.700 0.038 0.000 1.011 504 E HN 0.549 nan 8.360 nan 0.000 0.432 505 L N 4.320 125.613 121.223 0.117 0.000 2.021 505 L HA -0.280 4.059 4.340 -0.001 0.000 0.215 505 L C 2.141 179.058 176.870 0.079 0.000 1.074 505 L CA 2.081 57.011 54.840 0.149 0.000 0.760 505 L CB -0.353 41.809 42.059 0.172 0.000 0.889 505 L HN 0.688 nan 8.230 nan 0.000 0.433 506 E N -0.773 119.437 120.200 0.016 0.000 2.077 506 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 506 E C 2.137 178.553 176.600 -0.307 0.000 0.989 506 E CA 1.460 57.781 56.400 -0.132 0.000 0.800 506 E CB -0.015 29.577 29.700 -0.179 0.000 0.746 506 E HN 0.537 nan 8.360 nan 0.000 0.452 507 K N 0.104 120.374 120.400 -0.217 0.000 2.097 507 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 507 K C 2.230 178.706 176.600 -0.208 0.000 1.050 507 K CA 0.845 56.979 56.287 -0.255 0.000 0.938 507 K CB -0.152 32.246 32.500 -0.170 0.000 0.718 507 K HN 0.124 nan 8.250 nan 0.000 0.442 508 L N 1.127 122.277 121.223 -0.122 0.000 2.046 508 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 508 L C 2.025 178.921 176.870 0.043 0.000 1.077 508 L CA 1.717 56.513 54.840 -0.073 0.000 0.747 508 L CB -0.471 41.598 42.059 0.017 0.000 0.896 508 L HN 0.168 nan 8.230 nan 0.000 0.432 509 C N -0.350 118.971 119.300 0.035 0.000 2.440 509 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 509 C C 2.777 177.784 174.990 0.028 0.000 1.295 509 C CA 0.636 59.718 59.018 0.106 0.000 1.738 509 C CB -1.021 26.854 27.740 0.225 0.000 1.987 509 C HN 0.504 nan 8.230 nan 0.000 0.492 510 R N -0.239 120.121 120.500 -0.234 0.000 2.075 510 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 510 R C 2.114 178.216 176.300 -0.329 0.000 1.126 510 R CA 1.572 57.395 56.100 -0.463 0.000 0.963 510 R CB -0.649 29.034 30.300 -1.029 0.000 0.858 510 R HN 0.579 nan 8.270 nan 0.000 0.435 511 F N 1.686 121.426 119.950 -0.350 0.000 2.069 511 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 511 F C 2.062 177.840 175.800 -0.036 0.000 1.113 511 F CA 1.466 59.395 58.000 -0.120 0.000 1.214 511 F CB -0.216 38.684 39.000 -0.166 0.000 0.978 511 F HN -0.137 nan 8.300 nan 0.000 0.474 512 I N -0.254 120.369 120.570 0.088 0.000 2.179 512 I HA -0.347 3.822 4.170 -0.001 0.000 0.242 512 I C 2.269 178.314 176.117 -0.121 0.000 1.088 512 I CA 1.150 62.471 61.300 0.035 0.000 1.357 512 I CB -0.445 37.690 38.000 0.225 0.000 1.051 512 I HN 0.179 nan 8.210 nan 0.000 0.409 513 M N -0.313 119.242 119.600 -0.075 0.000 2.296 513 M HA -0.102 4.377 4.480 -0.001 0.000 0.265 513 M C 2.406 178.604 176.300 -0.170 0.000 1.064 513 M CA 1.377 56.597 55.300 -0.134 0.000 1.109 513 M CB -1.256 31.342 32.600 -0.002 0.000 1.396 513 M HN 0.109 nan 8.290 nan 0.000 0.430 514 S N 0.198 115.825 115.700 -0.123 0.000 2.414 514 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 514 S C 2.165 176.631 174.600 -0.224 0.000 1.022 514 S CA 0.574 58.713 58.200 -0.102 0.000 0.958 514 S CB -0.074 63.162 63.200 0.060 0.000 0.797 514 S HN 0.238 nan 8.310 nan 0.000 0.493 515 V N 2.373 122.083 119.914 -0.339 0.000 2.287 515 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 515 V C 2.435 178.436 176.094 -0.155 0.000 1.053 515 V CA 1.893 64.023 62.300 -0.283 0.000 1.027 515 V CB -0.521 31.121 31.823 -0.303 0.000 0.646 515 V HN 0.459 nan 8.190 nan 0.000 0.447 516 K N 0.379 120.493 120.400 -0.477 0.000 2.063 516 K HA -0.275 4.044 4.320 -0.001 0.000 0.208 516 K C 2.223 178.599 176.600 -0.372 0.000 1.048 516 K CA 2.056 57.811 56.287 -0.887 0.000 0.928 516 K CB -0.203 31.338 32.500 -1.598 0.000 0.713 516 K HN 0.353 nan 8.250 nan 0.000 0.442 517 K N 0.174 120.409 120.400 -0.275 0.000 2.362 517 K HA -0.033 4.286 4.320 -0.001 0.000 0.200 517 K C 0.910 177.460 176.600 -0.085 0.000 1.046 517 K CA 0.877 57.073 56.287 -0.152 0.000 0.952 517 K CB 0.161 32.589 32.500 -0.120 0.000 0.753 517 K HN 0.220 nan 8.250 nan 0.000 0.466 518 N N -0.209 118.435 118.700 -0.094 0.000 2.230 518 N HA -0.006 4.733 4.740 -0.001 0.000 0.202 518 N C -0.913 174.511 175.510 -0.144 0.000 1.119 518 N CA 0.132 53.117 53.050 -0.110 0.000 0.851 518 N CB 0.474 38.864 38.487 -0.163 0.000 0.990 518 N HN 0.084 nan 8.380 nan 0.000 0.497 519 Y N 1.246 121.530 120.300 -0.027 0.000 2.334 519 Y HA 0.292 4.841 4.550 -0.001 0.000 0.328 519 Y C 0.954 176.879 175.900 0.042 0.000 1.130 519 Y CA -0.501 57.623 58.100 0.040 0.000 1.163 519 Y CB 1.067 39.590 38.460 0.105 0.000 1.207 519 Y HN -0.293 nan 8.280 nan 0.000 0.471 520 R N 1.732 122.358 120.500 0.211 0.000 2.553 520 R HA 0.364 4.703 4.340 -0.001 0.000 0.263 520 R C -0.009 176.379 176.300 0.147 0.000 1.066 520 R CA -1.059 55.130 56.100 0.148 0.000 1.135 520 R CB 0.719 31.100 30.300 0.135 0.000 1.148 520 R HN 0.678 nan 8.270 nan 0.000 0.558 521 R N 0.158 120.720 120.500 0.104 0.000 4.496 521 R HA 0.136 4.475 4.340 -0.001 0.000 0.211 521 R C 0.033 176.377 176.300 0.073 0.000 1.738 521 R CA -0.340 55.812 56.100 0.086 0.000 1.528 521 R CB -0.579 29.759 30.300 0.065 0.000 1.414 521 R HN 0.316 nan 8.270 nan 0.000 0.812 522 V N -2.051 117.909 119.914 0.076 0.000 2.973 522 V HA 0.415 4.534 4.120 -0.001 0.000 0.314 522 V C -1.849 174.247 176.094 0.003 0.000 1.066 522 V CA -2.358 59.969 62.300 0.044 0.000 1.021 522 V CB 1.612 33.475 31.823 0.067 0.000 1.076 522 V HN 0.131 nan 8.190 nan 0.000 0.462 523 P HA -0.061 nan 4.420 nan 0.000 0.218 523 P C 0.635 177.900 177.300 -0.058 0.000 1.149 523 P CA 1.623 64.695 63.100 -0.048 0.000 0.817 523 P CB 0.048 31.701 31.700 -0.080 0.000 0.785 524 Y N -2.095 118.020 120.300 -0.309 0.000 2.769 524 Y HA 0.226 4.775 4.550 -0.001 0.000 0.266 524 Y C 0.620 176.179 175.900 -0.568 0.000 1.091 524 Y CA 0.168 57.975 58.100 -0.488 0.000 1.272 524 Y CB -0.313 37.704 38.460 -0.738 0.000 1.469 524 Y HN -0.154 nan 8.280 nan 0.000 0.475 525 H N 2.279 121.012 119.070 -0.562 0.000 2.970 525 H HA 0.223 4.778 4.556 -0.001 0.000 0.226 525 H C -0.635 174.578 175.328 -0.191 0.000 1.909 525 H CA -0.074 55.600 56.048 -0.624 0.000 1.388 525 H CB -0.795 28.425 29.762 -0.903 0.000 1.773 525 H HN 0.394 nan 8.280 nan 0.000 0.559 526 N N -1.409 117.201 118.700 -0.150 0.000 3.002 526 N HA -0.010 4.729 4.740 -0.001 0.000 0.331 526 N C 0.940 176.284 175.510 -0.277 0.000 1.384 526 N CA -1.144 51.906 53.050 -0.001 0.000 0.780 526 N CB 0.170 38.666 38.487 0.015 0.000 1.492 526 N HN 0.367 nan 8.380 nan 0.000 0.608 527 W N 0.331 121.394 121.300 -0.396 0.000 2.338 527 W HA -0.181 4.478 4.660 -0.002 0.000 0.304 527 W C 1.380 177.606 176.519 -0.488 0.000 1.212 527 W CA 1.703 58.721 57.345 -0.546 0.000 1.264 527 W CB 0.057 29.433 29.460 -0.140 0.000 1.142 527 W HN 0.687 nan 8.180 nan 0.000 0.512 528 K N -0.216 119.914 120.400 -0.450 0.000 2.057 528 K HA -0.327 3.993 4.320 -0.001 0.000 0.207 528 K C 2.108 178.236 176.600 -0.787 0.000 1.049 528 K CA 2.131 57.864 56.287 -0.923 0.000 0.931 528 K CB -0.786 31.378 32.500 -0.560 0.000 0.714 528 K HN 0.183 nan 8.250 nan 0.000 0.440 529 H N 0.186 118.857 119.070 -0.665 0.000 2.321 529 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 529 H C 1.653 176.681 175.328 -0.499 0.000 1.087 529 H CA 2.101 57.785 56.048 -0.607 0.000 1.319 529 H CB -0.319 28.973 29.762 -0.783 0.000 1.379 529 H HN 0.325 nan 8.280 nan 0.000 0.501 530 A N 0.056 122.447 122.820 -0.716 0.000 1.883 530 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 530 A C 2.702 179.917 177.584 -0.616 0.000 1.186 530 A CA 2.042 53.694 52.037 -0.641 0.000 0.624 530 A CB -1.010 17.506 19.000 -0.807 0.000 0.822 530 A HN 0.349 nan 8.150 nan 0.000 0.444 531 V N -0.452 118.934 119.914 -0.880 0.000 2.548 531 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 531 V C 2.665 178.491 176.094 -0.448 0.000 1.055 531 V CA 2.266 64.127 62.300 -0.732 0.000 1.065 531 V CB -1.205 29.991 31.823 -1.045 0.000 0.681 531 V HN 0.603 nan 8.190 nan 0.000 0.462 532 T N 0.203 114.449 114.554 -0.514 0.000 2.708 532 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 532 T C 1.979 176.590 174.700 -0.149 0.000 1.037 532 T CA 1.670 63.594 62.100 -0.293 0.000 1.146 532 T CB -0.195 68.491 68.868 -0.303 0.000 0.865 532 T HN 0.294 nan 8.240 nan 0.000 0.435 533 V N 1.686 121.436 119.914 -0.274 0.000 2.343 533 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 533 V C 2.879 178.915 176.094 -0.096 0.000 1.051 533 V CA 1.633 63.803 62.300 -0.217 0.000 1.036 533 V CB -1.185 30.400 31.823 -0.396 0.000 0.654 533 V HN 0.521 nan 8.190 nan 0.000 0.451 534 A N -0.616 122.165 122.820 -0.064 0.000 1.933 534 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 534 A C 2.264 179.921 177.584 0.121 0.000 1.175 534 A CA 1.923 54.014 52.037 0.089 0.000 0.628 534 A CB -0.880 18.254 19.000 0.223 0.000 0.814 534 A HN 0.725 nan 8.150 nan 0.000 0.444 535 H N -0.855 118.247 119.070 0.053 0.000 2.387 535 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 535 H C 2.210 177.633 175.328 0.158 0.000 1.090 535 H CA 1.902 58.023 56.048 0.122 0.000 1.332 535 H CB -0.487 29.347 29.762 0.119 0.000 1.386 535 H HN 0.489 nan 8.280 nan 0.000 0.516 536 C N 0.848 120.121 119.300 -0.044 0.000 2.425 536 C HA -0.144 4.315 4.460 -0.001 0.000 0.277 536 C C 2.947 177.914 174.990 -0.038 0.000 1.280 536 C CA 1.253 60.259 59.018 -0.020 0.000 1.744 536 C CB -1.139 26.664 27.740 0.104 0.000 1.989 536 C HN 0.658 nan 8.230 nan 0.000 0.491 537 M N -0.209 119.377 119.600 -0.023 0.000 2.117 537 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 537 M C 1.913 178.184 176.300 -0.049 0.000 1.065 537 M CA 1.942 57.223 55.300 -0.032 0.000 1.114 537 M CB -1.340 31.251 32.600 -0.014 0.000 1.361 537 M HN 0.592 nan 8.290 nan 0.000 0.408 538 Y N 0.584 120.783 120.300 -0.169 0.000 2.128 538 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 538 Y C 2.147 177.903 175.900 -0.241 0.000 1.154 538 Y CA 2.340 60.327 58.100 -0.187 0.000 1.149 538 Y CB -0.913 37.436 38.460 -0.185 0.000 0.976 538 Y HN 0.300 nan 8.280 nan 0.000 0.505 539 A N 0.375 122.946 122.820 -0.416 0.000 1.902 539 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 539 A C 2.345 179.662 177.584 -0.445 0.000 1.181 539 A CA 1.941 53.606 52.037 -0.619 0.000 0.623 539 A CB -1.122 17.444 19.000 -0.724 0.000 0.818 539 A HN 0.590 nan 8.150 nan 0.000 0.443 540 I N -0.388 120.120 120.570 -0.103 0.000 2.226 540 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 540 I C 2.371 178.468 176.117 -0.033 0.000 1.100 540 I CA 1.115 62.466 61.300 0.085 0.000 1.374 540 I CB -0.352 37.704 38.000 0.093 0.000 1.057 540 I HN 0.299 nan 8.210 nan 0.000 0.413 541 L N -0.105 121.028 121.223 -0.150 0.000 2.046 541 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 541 L C 2.749 179.580 176.870 -0.066 0.000 1.077 541 L CA 1.142 55.904 54.840 -0.130 0.000 0.747 541 L CB -0.711 41.243 42.059 -0.175 0.000 0.896 541 L HN 0.301 nan 8.230 nan 0.000 0.432 542 Q N 0.046 119.689 119.800 -0.261 0.000 2.135 542 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 542 Q C 1.815 177.746 176.000 -0.114 0.000 0.981 542 Q CA 1.280 56.928 55.803 -0.258 0.000 0.856 542 Q CB -0.417 27.990 28.738 -0.551 0.000 0.902 542 Q HN 0.585 nan 8.270 nan 0.000 0.425 543 N N 0.552 119.193 118.700 -0.098 0.000 2.463 543 N HA -0.021 4.718 4.740 -0.001 0.000 0.181 543 N C 0.239 175.806 175.510 0.095 0.000 1.078 543 N CA 0.383 53.438 53.050 0.009 0.000 0.902 543 N CB 0.256 38.790 38.487 0.078 0.000 0.970 543 N HN 0.278 nan 8.380 nan 0.000 0.451 544 N N -0.315 118.470 118.700 0.142 0.000 2.466 544 N HA -0.013 4.726 4.740 -0.001 0.000 0.272 544 N C 0.738 176.400 175.510 0.254 0.000 1.455 544 N CA -0.187 52.984 53.050 0.202 0.000 0.875 544 N CB 0.480 39.158 38.487 0.317 0.000 1.372 544 N HN 0.272 nan 8.380 nan 0.000 0.492 545 H N 2.175 121.304 119.070 0.098 0.000 2.267 545 H HA -0.163 4.392 4.556 -0.001 0.000 0.291 545 H C 1.456 176.848 175.328 0.107 0.000 1.094 545 H CA 2.786 58.890 56.048 0.095 0.000 1.227 545 H CB 0.281 30.048 29.762 0.008 0.000 1.351 545 H HN 0.262 nan 8.280 nan 0.000 0.483 546 T N -0.886 113.746 114.554 0.129 0.000 3.163 546 T HA -0.052 4.297 4.350 -0.001 0.000 0.260 546 T C 1.969 176.614 174.700 -0.092 0.000 1.156 546 T CA 0.655 62.770 62.100 0.026 0.000 1.072 546 T CB -0.314 68.590 68.868 0.060 0.000 0.937 546 T HN 0.114 nan 8.240 nan 0.000 0.528 547 L N -0.221 120.893 121.223 -0.183 0.000 2.395 547 L HA 0.432 4.772 4.340 -0.001 0.000 0.218 547 L C -0.287 176.143 176.870 -0.734 0.000 1.130 547 L CA 0.576 55.135 54.840 -0.470 0.000 0.826 547 L CB -0.403 41.275 42.059 -0.635 0.000 0.941 547 L HN 0.259 nan 8.230 nan 0.000 0.451 548 F N -0.958 118.939 119.950 -0.088 0.000 2.492 548 F HA 0.445 4.971 4.527 -0.002 0.000 0.327 548 F C 0.950 176.674 175.800 -0.128 0.000 1.079 548 F CA -0.909 57.032 58.000 -0.098 0.000 0.967 548 F CB 0.917 39.853 39.000 -0.106 0.000 1.169 548 F HN -0.208 nan 8.300 nan 0.000 0.472 549 T N -2.333 112.269 114.554 0.080 0.000 2.828 549 T HA 0.115 4.464 4.350 -0.001 0.000 0.290 549 T C 0.696 175.397 174.700 0.002 0.000 1.019 549 T CA -0.698 61.412 62.100 0.016 0.000 1.031 549 T CB 0.846 69.724 68.868 0.016 0.000 1.001 549 T HN 0.508 nan 8.240 nan 0.000 0.531 550 D N 0.183 120.573 120.400 -0.017 0.000 2.149 550 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 550 D C 1.901 178.200 176.300 -0.001 0.000 0.990 550 D CA 0.722 54.708 54.000 -0.023 0.000 0.839 550 D CB -0.296 40.491 40.800 -0.020 0.000 0.948 550 D HN 0.373 nan 8.370 nan 0.000 0.460 551 L N 1.251 122.479 121.223 0.009 0.000 2.046 551 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 551 L C 1.996 178.880 176.870 0.023 0.000 1.077 551 L CA 1.673 56.523 54.840 0.017 0.000 0.747 551 L CB -0.367 41.691 42.059 -0.000 0.000 0.896 551 L HN -0.025 nan 8.230 nan 0.000 0.432 552 E N -1.050 119.169 120.200 0.032 0.000 2.072 552 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 552 E C 2.270 178.880 176.600 0.016 0.000 0.985 552 E CA 1.007 57.432 56.400 0.040 0.000 0.801 552 E CB -0.120 29.650 29.700 0.115 0.000 0.750 552 E HN 0.457 nan 8.360 nan 0.000 0.452 553 R N 1.070 121.574 120.500 0.005 0.000 2.081 553 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 553 R C 2.246 178.585 176.300 0.065 0.000 1.131 553 R CA 1.274 57.363 56.100 -0.019 0.000 0.960 553 R CB -0.172 30.098 30.300 -0.051 0.000 0.856 553 R HN 0.094 nan 8.270 nan 0.000 0.436 554 K N -0.158 120.311 120.400 0.115 0.000 2.025 554 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 554 K C 2.258 179.078 176.600 0.365 0.000 1.049 554 K CA 1.359 57.814 56.287 0.280 0.000 0.933 554 K CB -0.318 32.386 32.500 0.341 0.000 0.714 554 K HN 0.255 nan 8.250 nan 0.000 0.438 555 G N 1.692 110.626 108.800 0.223 0.000 2.418 555 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 555 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 555 G C 1.520 176.517 174.900 0.162 0.000 1.158 555 G CA 0.587 45.781 45.100 0.157 0.000 0.771 555 G HN 0.071 nan 8.290 nan 0.000 0.545 556 L N -0.206 121.077 121.223 0.099 0.000 2.109 556 L HA 0.085 4.424 4.340 -0.001 0.000 0.207 556 L C 2.881 179.829 176.870 0.131 0.000 1.086 556 L CA 0.351 55.229 54.840 0.064 0.000 0.760 556 L CB -0.361 41.669 42.059 -0.049 0.000 0.910 556 L HN 0.178 nan 8.230 nan 0.000 0.437 557 L N -0.549 120.783 121.223 0.181 0.000 2.056 557 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 557 L C 2.552 179.700 176.870 0.462 0.000 1.078 557 L CA 0.904 55.914 54.840 0.284 0.000 0.749 557 L CB -0.320 41.863 42.059 0.206 0.000 0.901 557 L HN 0.235 nan 8.230 nan 0.000 0.433 558 I N 0.116 120.951 120.570 0.442 0.000 2.252 558 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 558 I C 2.849 179.172 176.117 0.344 0.000 1.102 558 I CA 1.486 63.053 61.300 0.445 0.000 1.385 558 I CB -1.350 36.892 38.000 0.402 0.000 1.064 558 I HN 0.169 nan 8.210 nan 0.000 0.414 559 A N 0.191 123.180 122.820 0.281 0.000 1.908 559 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 559 A C 2.599 180.321 177.584 0.230 0.000 1.181 559 A CA 1.998 54.179 52.037 0.240 0.000 0.627 559 A CB -1.193 17.908 19.000 0.168 0.000 0.818 559 A HN 0.503 nan 8.150 nan 0.000 0.445 560 C N -1.573 117.834 119.300 0.179 0.000 2.429 560 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 560 C C 2.525 177.639 174.990 0.208 0.000 1.262 560 C CA 1.132 60.226 59.018 0.126 0.000 1.733 560 C CB -1.431 26.337 27.740 0.048 0.000 2.010 560 C HN 0.665 nan 8.230 nan 0.000 0.483 561 L N 0.309 121.607 121.223 0.124 0.000 2.131 561 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 561 L C 1.996 178.966 176.870 0.167 0.000 1.092 561 L CA 1.929 56.747 54.840 -0.037 0.000 0.759 561 L CB -0.406 41.416 42.059 -0.396 0.000 0.903 561 L HN 0.421 nan 8.230 nan 0.000 0.435 562 C N -0.750 118.686 119.300 0.227 0.000 2.906 562 C HA 0.123 4.582 4.460 -0.001 0.000 0.274 562 C C 2.352 177.416 174.990 0.123 0.000 1.257 562 C CA 0.007 59.144 59.018 0.198 0.000 1.695 562 C CB -1.519 26.341 27.740 0.201 0.000 1.958 562 C HN 0.662 nan 8.230 nan 0.000 0.619 563 H N -0.060 119.072 119.070 0.103 0.000 2.518 563 H HA -0.050 4.505 4.556 -0.002 0.000 0.289 563 H C 0.063 175.267 175.328 -0.206 0.000 1.051 563 H CA 1.305 57.375 56.048 0.036 0.000 1.280 563 H CB -0.173 29.618 29.762 0.049 0.000 1.380 563 H HN 0.334 nan 8.280 nan 0.000 0.566 564 D N 0.760 120.658 120.400 -0.837 0.000 2.571 564 D HA 0.200 4.839 4.640 -0.001 0.000 0.239 564 D C 0.203 176.100 176.300 -0.671 0.000 1.267 564 D CA -0.365 53.014 54.000 -1.035 0.000 0.823 564 D CB 0.387 40.962 40.800 -0.374 0.000 1.056 564 D HN 0.243 nan 8.370 nan 0.000 0.494 565 L N 1.230 122.092 121.223 -0.601 0.000 2.640 565 L HA -0.099 4.240 4.340 -0.001 0.000 0.280 565 L C 0.859 177.598 176.870 -0.218 0.000 1.229 565 L CA 0.681 55.112 54.840 -0.683 0.000 0.919 565 L CB 0.184 42.001 42.059 -0.403 0.000 1.168 565 L HN 0.096 nan 8.230 nan 0.000 0.496 566 D N 0.892 121.111 120.400 -0.302 0.000 2.945 566 D HA -0.259 4.380 4.640 -0.001 0.000 0.225 566 D C 0.342 176.738 176.300 0.160 0.000 1.158 566 D CA 0.693 54.684 54.000 -0.015 0.000 0.805 566 D CB -0.896 39.929 40.800 0.043 0.000 1.098 566 D HN 0.523 nan 8.370 nan 0.000 0.426 567 H N 0.201 119.338 119.070 0.111 0.000 2.848 567 H HA 0.230 4.785 4.556 -0.001 0.000 0.341 567 H C 1.121 176.529 175.328 0.134 0.000 1.060 567 H CA 0.623 56.785 56.048 0.190 0.000 1.444 567 H CB 0.709 30.558 29.762 0.146 0.000 1.446 567 H HN 0.111 nan 8.280 nan 0.000 0.583 568 R N 2.006 122.606 120.500 0.167 0.000 2.362 568 R HA 0.173 4.512 4.340 -0.001 0.000 0.227 568 R C 1.348 177.850 176.300 0.337 0.000 0.905 568 R CA 0.525 56.771 56.100 0.244 0.000 1.067 568 R CB 0.499 30.902 30.300 0.172 0.000 1.078 568 R HN 0.936 nan 8.270 nan 0.000 0.516 569 G N -0.358 108.715 108.800 0.454 0.000 2.157 569 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 569 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 569 G C -0.234 174.540 174.900 -0.210 0.000 0.982 569 G CA -0.395 44.783 45.100 0.130 0.000 0.650 569 G HN 0.207 nan 8.290 nan 0.000 0.527 570 F N 1.743 121.734 119.950 0.069 0.000 2.495 570 F HA 0.676 5.202 4.527 -0.002 0.000 0.327 570 F C 0.957 176.785 175.800 0.047 0.000 1.103 570 F CA -0.347 57.630 58.000 -0.038 0.000 0.949 570 F CB 1.970 40.837 39.000 -0.221 0.000 1.142 570 F HN 0.253 nan 8.300 nan 0.000 0.457 571 S N 1.399 117.268 115.700 0.283 0.000 2.624 571 S HA 0.188 4.657 4.470 -0.001 0.000 0.263 571 S C 0.859 175.596 174.600 0.228 0.000 1.287 571 S CA -0.713 57.639 58.200 0.254 0.000 0.990 571 S CB 0.758 64.116 63.200 0.263 0.000 0.950 571 S HN 0.618 nan 8.310 nan 0.000 0.561 572 N N 1.271 120.069 118.700 0.164 0.000 2.223 572 N HA -0.064 4.675 4.740 -0.001 0.000 0.185 572 N C 1.810 177.402 175.510 0.137 0.000 1.016 572 N CA 1.298 54.423 53.050 0.126 0.000 0.863 572 N CB -0.868 37.682 38.487 0.105 0.000 0.983 572 N HN 0.638 nan 8.380 nan 0.000 0.429 573 S N 0.113 115.906 115.700 0.154 0.000 2.368 573 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 573 S C 1.753 176.431 174.600 0.130 0.000 1.030 573 S CA 0.749 59.019 58.200 0.115 0.000 0.999 573 S CB -0.355 62.913 63.200 0.113 0.000 0.844 573 S HN 0.461 nan 8.310 nan 0.000 0.459 574 Y N 2.162 122.552 120.300 0.150 0.000 2.133 574 Y HA -0.068 4.482 4.550 -0.000 0.000 0.287 574 Y C 1.964 177.999 175.900 0.225 0.000 1.134 574 Y CA 1.335 59.593 58.100 0.265 0.000 1.133 574 Y CB -0.393 38.326 38.460 0.431 0.000 0.987 574 Y HN 0.120 nan 8.280 nan 0.000 0.502 575 L N -0.088 121.334 121.223 0.333 0.000 2.042 575 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 575 L C 2.436 179.359 176.870 0.088 0.000 1.076 575 L CA 1.838 56.795 54.840 0.196 0.000 0.749 575 L CB -0.659 41.461 42.059 0.101 0.000 0.893 575 L HN 0.358 nan 8.230 nan 0.000 0.432 576 Q N -0.242 119.579 119.800 0.035 0.000 2.137 576 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 576 Q C 2.224 178.149 176.000 -0.125 0.000 0.960 576 Q CA 1.003 56.794 55.803 -0.019 0.000 0.847 576 Q CB 0.036 28.771 28.738 -0.005 0.000 0.915 576 Q HN 0.439 nan 8.270 nan 0.000 0.448 577 K N 0.101 120.347 120.400 -0.256 0.000 2.097 577 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 577 K C 0.936 177.111 176.600 -0.709 0.000 1.049 577 K CA 1.080 57.042 56.287 -0.542 0.000 0.933 577 K CB 0.065 32.069 32.500 -0.826 0.000 0.717 577 K HN 0.143 nan 8.250 nan 0.000 0.442 578 F N 1.084 120.908 119.950 -0.210 0.000 2.684 578 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 578 F C -0.425 175.311 175.800 -0.108 0.000 1.120 578 F CA -0.552 57.325 58.000 -0.204 0.000 1.332 578 F CB 0.333 39.108 39.000 -0.375 0.000 0.986 578 F HN -0.068 nan 8.300 nan 0.000 0.524 579 D N 0.626 121.040 120.400 0.024 0.000 2.686 579 D HA -0.274 4.365 4.640 -0.001 0.000 0.235 579 D C 0.235 176.562 176.300 0.045 0.000 1.160 579 D CA 0.649 54.664 54.000 0.024 0.000 0.645 579 D CB -1.489 39.311 40.800 -0.000 0.000 1.039 579 D HN 0.429 nan 8.370 nan 0.000 0.423 580 H N -0.148 118.923 119.070 0.001 0.000 2.771 580 H HA 0.061 4.616 4.556 -0.002 0.000 0.364 580 H C -1.408 173.897 175.328 -0.038 0.000 1.133 580 H CA -0.858 55.182 56.048 -0.012 0.000 1.423 580 H CB 1.080 30.844 29.762 0.005 0.000 1.425 580 H HN -0.116 nan 8.280 nan 0.000 0.606 581 P HA -0.153 nan 4.420 nan 0.000 0.216 581 P C 1.845 179.143 177.300 -0.003 0.000 1.150 581 P CA 1.146 64.146 63.100 -0.167 0.000 0.843 581 P CB 0.169 31.707 31.700 -0.270 0.000 0.787 582 L N -1.297 120.085 121.223 0.264 0.000 2.127 582 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 582 L C 2.339 179.260 176.870 0.085 0.000 1.089 582 L CA 1.481 56.397 54.840 0.128 0.000 0.757 582 L CB -0.984 41.130 42.059 0.091 0.000 0.899 582 L HN -0.021 nan 8.230 nan 0.000 0.434 583 A N -0.442 122.443 122.820 0.108 0.000 2.066 583 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 583 A C 2.440 180.039 177.584 0.024 0.000 1.157 583 A CA 1.326 53.409 52.037 0.076 0.000 0.670 583 A CB -0.378 18.665 19.000 0.071 0.000 0.804 583 A HN 0.391 nan 8.150 nan 0.000 0.453 584 A N -0.601 122.207 122.820 -0.019 0.000 1.935 584 A HA 0.166 4.486 4.320 -0.001 0.000 0.214 584 A C 2.092 179.618 177.584 -0.098 0.000 1.178 584 A CA 1.022 53.029 52.037 -0.050 0.000 0.640 584 A CB -0.398 18.565 19.000 -0.062 0.000 0.825 584 A HN 0.430 nan 8.150 nan 0.000 0.447 585 L N -1.577 119.524 121.223 -0.203 0.000 2.072 585 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 585 L C -0.043 176.590 176.870 -0.395 0.000 1.079 585 L CA 1.058 55.649 54.840 -0.415 0.000 0.752 585 L CB -0.086 41.509 42.059 -0.773 0.000 0.906 585 L HN 0.463 nan 8.230 nan 0.000 0.436 586 Y N -0.909 119.405 120.300 0.023 0.000 2.712 586 Y HA 0.153 4.702 4.550 -0.002 0.000 0.328 586 Y C 1.412 177.324 175.900 0.021 0.000 0.995 586 Y CA -0.953 57.163 58.100 0.026 0.000 1.283 586 Y CB 0.782 39.260 38.460 0.029 0.000 1.092 586 Y HN 0.012 nan 8.280 nan 0.000 0.519 587 S N 0.297 116.080 115.700 0.139 0.000 2.383 587 S HA -0.103 4.366 4.470 -0.001 0.000 0.229 587 S C 0.874 175.525 174.600 0.084 0.000 1.030 587 S CA 1.468 59.719 58.200 0.084 0.000 1.002 587 S CB -0.456 62.778 63.200 0.056 0.000 0.829 587 S HN 0.639 nan 8.310 nan 0.000 0.467 588 T N -2.780 111.831 114.554 0.096 0.000 2.901 588 T HA 0.639 4.988 4.350 -0.001 0.000 0.293 588 T C -0.071 174.675 174.700 0.076 0.000 1.084 588 T CA -0.202 61.944 62.100 0.076 0.000 1.008 588 T CB 1.454 70.358 68.868 0.060 0.000 1.170 588 T HN 0.329 nan 8.240 nan 0.000 0.509 589 S N 0.671 116.410 115.700 0.066 0.000 3.491 589 S HA -0.205 4.264 4.470 -0.001 0.000 0.371 589 S C 1.410 176.023 174.600 0.022 0.000 0.980 589 S CA 0.885 59.117 58.200 0.052 0.000 1.204 589 S CB -2.262 60.961 63.200 0.039 0.000 0.915 589 S HN 0.940 nan 8.310 nan 0.000 0.482 590 T N 1.750 116.334 114.554 0.050 0.000 2.580 590 T HA -0.192 4.157 4.350 -0.001 0.000 0.265 590 T C 2.005 176.671 174.700 -0.056 0.000 1.063 590 T CA 1.688 63.826 62.100 0.064 0.000 1.170 590 T CB -0.206 68.716 68.868 0.090 0.000 0.863 590 T HN 0.417 nan 8.240 nan 0.000 0.418 591 M N 0.885 120.421 119.600 -0.106 0.000 2.159 591 M HA -0.029 4.450 4.480 -0.001 0.000 0.263 591 M C 2.189 178.181 176.300 -0.514 0.000 1.063 591 M CA 1.453 56.561 55.300 -0.319 0.000 1.110 591 M CB -1.229 31.210 32.600 -0.268 0.000 1.374 591 M HN 0.235 nan 8.290 nan 0.000 0.411 592 E N 0.119 120.235 120.200 -0.140 0.000 2.072 592 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 592 E C 2.073 178.620 176.600 -0.088 0.000 0.985 592 E CA 1.038 57.466 56.400 0.046 0.000 0.801 592 E CB -0.324 29.454 29.700 0.130 0.000 0.750 592 E HN 0.552 nan 8.360 nan 0.000 0.452 593 Q N -0.576 119.070 119.800 -0.257 0.000 2.170 593 Q HA -0.209 4.130 4.340 -0.001 0.000 0.203 593 Q C 1.992 177.633 176.000 -0.599 0.000 0.976 593 Q CA 1.496 57.022 55.803 -0.462 0.000 0.858 593 Q CB -0.213 28.036 28.738 -0.816 0.000 0.907 593 Q HN 0.415 nan 8.270 nan 0.000 0.433 594 H N 0.335 118.977 119.070 -0.713 0.000 2.357 594 H HA -0.123 4.432 4.556 -0.001 0.000 0.301 594 H C 1.814 177.000 175.328 -0.236 0.000 1.082 594 H CA 1.749 57.548 56.048 -0.414 0.000 1.342 594 H CB 0.044 29.623 29.762 -0.304 0.000 1.389 594 H HN 0.291 nan 8.280 nan 0.000 0.511 595 H N -1.091 117.884 119.070 -0.157 0.000 2.387 595 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 595 H C 2.076 177.339 175.328 -0.109 0.000 1.099 595 H CA 1.422 57.369 56.048 -0.167 0.000 1.315 595 H CB -0.852 28.892 29.762 -0.030 0.000 1.380 595 H HN 0.425 nan 8.280 nan 0.000 0.513 596 F N 1.278 121.201 119.950 -0.045 0.000 2.186 596 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 596 F C 2.732 178.494 175.800 -0.062 0.000 1.090 596 F CA 1.259 59.240 58.000 -0.032 0.000 1.307 596 F CB -0.355 38.622 39.000 -0.038 0.000 1.019 596 F HN 0.008 nan 8.300 nan 0.000 0.489 597 S N -0.292 115.260 115.700 -0.246 0.000 2.368 597 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 597 S C 2.047 176.459 174.600 -0.315 0.000 1.030 597 S CA 1.377 59.412 58.200 -0.276 0.000 0.999 597 S CB -0.380 62.781 63.200 -0.066 0.000 0.844 597 S HN 0.517 nan 8.310 nan 0.000 0.459 598 Q N 0.242 119.830 119.800 -0.353 0.000 2.124 598 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 598 Q C 2.305 178.182 176.000 -0.206 0.000 0.977 598 Q CA 1.701 57.322 55.803 -0.303 0.000 0.850 598 Q CB -1.018 27.500 28.738 -0.366 0.000 0.901 598 Q HN 0.575 nan 8.270 nan 0.000 0.429 599 T N 0.982 115.415 114.554 -0.202 0.000 2.708 599 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 599 T C 2.137 176.786 174.700 -0.085 0.000 1.037 599 T CA 1.336 63.384 62.100 -0.086 0.000 1.146 599 T CB -0.244 68.612 68.868 -0.021 0.000 0.865 599 T HN 0.039 nan 8.240 nan 0.000 0.435 600 V N 1.620 121.358 119.914 -0.294 0.000 2.343 600 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 600 V C 2.704 178.764 176.094 -0.057 0.000 1.051 600 V CA 1.771 63.951 62.300 -0.200 0.000 1.036 600 V CB -0.843 30.770 31.823 -0.349 0.000 0.654 600 V HN 0.435 nan 8.190 nan 0.000 0.451 601 S N -0.160 115.495 115.700 -0.075 0.000 2.383 601 S HA -0.114 4.355 4.470 -0.001 0.000 0.229 601 S C 1.857 176.454 174.600 -0.005 0.000 1.030 601 S CA 1.590 59.795 58.200 0.008 0.000 1.002 601 S CB -0.319 62.915 63.200 0.056 0.000 0.829 601 S HN 0.525 nan 8.310 nan 0.000 0.467 602 I N 1.060 121.616 120.570 -0.023 0.000 2.353 602 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 602 I C 1.909 178.082 176.117 0.094 0.000 1.119 602 I CA 0.946 62.218 61.300 -0.046 0.000 1.417 602 I CB -0.322 37.601 38.000 -0.128 0.000 1.078 602 I HN 0.230 nan 8.210 nan 0.000 0.421 603 L N 0.159 121.514 121.223 0.220 0.000 2.191 603 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 603 L C 2.250 179.215 176.870 0.159 0.000 1.103 603 L CA 1.292 56.289 54.840 0.262 0.000 0.769 603 L CB -0.460 41.753 42.059 0.256 0.000 0.908 603 L HN 0.339 nan 8.230 nan 0.000 0.438 604 Q N -0.267 119.584 119.800 0.085 0.000 2.444 604 Q HA 0.092 4.431 4.340 -0.001 0.000 0.206 604 Q C 0.306 176.298 176.000 -0.013 0.000 0.948 604 Q CA 0.033 55.864 55.803 0.047 0.000 0.946 604 Q CB 0.185 28.946 28.738 0.038 0.000 1.027 604 Q HN 0.472 nan 8.270 nan 0.000 0.513 605 L N 1.646 122.814 121.223 -0.091 0.000 2.426 605 L HA 0.071 4.410 4.340 -0.001 0.000 0.271 605 L C 0.667 177.510 176.870 -0.045 0.000 1.169 605 L CA -0.248 54.459 54.840 -0.223 0.000 0.836 605 L CB 0.408 42.032 42.059 -0.725 0.000 1.112 605 L HN 0.168 nan 8.230 nan 0.000 0.465 606 E N 1.943 122.141 120.200 -0.005 0.000 2.558 606 E HA -0.005 4.344 4.350 -0.001 0.000 0.255 606 E C 1.024 177.729 176.600 0.175 0.000 0.968 606 E CA 0.794 57.233 56.400 0.066 0.000 0.939 606 E CB 0.280 30.002 29.700 0.036 0.000 0.921 606 E HN 0.804 nan 8.360 nan 0.000 0.477 607 G N 4.294 113.148 108.800 0.090 0.000 2.168 607 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 607 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 607 G C 0.301 175.180 174.900 -0.035 0.000 0.997 607 G CA 0.823 45.923 45.100 -0.001 0.000 0.708 607 G HN 0.790 nan 8.290 nan 0.000 0.520 608 H N -0.785 118.257 119.070 -0.047 0.000 2.705 608 H HA 0.224 4.779 4.556 -0.001 0.000 0.269 608 H C 1.217 176.555 175.328 0.016 0.000 0.998 608 H CA 0.067 56.123 56.048 0.012 0.000 1.193 608 H CB 0.435 30.245 29.762 0.079 0.000 1.485 608 H HN 0.274 nan 8.280 nan 0.000 0.521 609 N N 2.214 120.974 118.700 0.100 0.000 2.605 609 N HA -0.014 4.725 4.740 -0.001 0.000 0.258 609 N C 1.209 176.675 175.510 -0.073 0.000 1.156 609 N CA -0.065 53.016 53.050 0.052 0.000 1.008 609 N CB -0.074 38.486 38.487 0.122 0.000 1.354 609 N HN 0.511 nan 8.380 nan 0.000 0.509 610 I N -1.233 119.120 120.570 -0.361 0.000 2.850 610 I HA -0.077 4.092 4.170 -0.001 0.000 0.266 610 I C 0.426 176.358 176.117 -0.309 0.000 1.257 610 I CA 1.097 62.073 61.300 -0.540 0.000 1.465 610 I CB -0.360 36.874 38.000 -1.277 0.000 1.091 610 I HN 0.148 nan 8.210 nan 0.000 0.467 611 F N 0.739 120.753 119.950 0.107 0.000 2.695 611 F HA 0.204 4.730 4.527 -0.001 0.000 0.303 611 F C 2.327 178.329 175.800 0.337 0.000 1.091 611 F CA -0.241 57.928 58.000 0.281 0.000 1.300 611 F CB 0.107 39.256 39.000 0.248 0.000 1.071 611 F HN -0.051 nan 8.300 nan 0.000 0.578 612 S N -0.214 115.677 115.700 0.319 0.000 2.419 612 S HA -0.183 4.286 4.470 -0.001 0.000 0.235 612 S C 2.159 176.822 174.600 0.104 0.000 1.019 612 S CA 1.896 60.169 58.200 0.122 0.000 0.982 612 S CB -0.589 62.633 63.200 0.037 0.000 0.789 612 S HN 0.526 nan 8.310 nan 0.000 0.490 613 T N 0.056 114.702 114.554 0.153 0.000 3.160 613 T HA 0.253 4.603 4.350 -0.001 0.000 0.257 613 T C 0.512 175.290 174.700 0.131 0.000 1.147 613 T CA 0.032 62.200 62.100 0.113 0.000 1.064 613 T CB -0.439 68.489 68.868 0.100 0.000 0.949 613 T HN 0.168 nan 8.240 nan 0.000 0.526 614 L N 2.888 124.235 121.223 0.208 0.000 2.436 614 L HA 0.342 4.681 4.340 -0.001 0.000 0.265 614 L C 1.096 178.051 176.870 0.142 0.000 1.168 614 L CA -0.862 54.096 54.840 0.196 0.000 0.815 614 L CB 0.712 42.944 42.059 0.289 0.000 1.109 614 L HN 0.324 nan 8.230 nan 0.000 0.462 615 S N 0.187 115.950 115.700 0.104 0.000 2.580 615 S HA -0.030 4.439 4.470 -0.001 0.000 0.266 615 S C 1.279 175.939 174.600 0.100 0.000 1.354 615 S CA -0.169 58.076 58.200 0.074 0.000 1.008 615 S CB 1.066 64.299 63.200 0.055 0.000 0.898 615 S HN 0.767 nan 8.310 nan 0.000 0.555 616 S N 0.826 116.566 115.700 0.067 0.000 2.400 616 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 616 S C 1.927 176.598 174.600 0.120 0.000 1.025 616 S CA 1.329 59.577 58.200 0.081 0.000 0.993 616 S CB -1.099 62.124 63.200 0.039 0.000 0.808 616 S HN 0.808 nan 8.310 nan 0.000 0.478 617 S N 1.405 117.156 115.700 0.084 0.000 2.357 617 S HA -0.049 4.420 4.470 -0.001 0.000 0.221 617 S C 1.948 176.589 174.600 0.068 0.000 1.031 617 S CA 0.995 59.235 58.200 0.067 0.000 0.982 617 S CB -0.486 62.739 63.200 0.043 0.000 0.853 617 S HN 0.684 nan 8.310 nan 0.000 0.458 618 E N -0.750 119.496 120.200 0.075 0.000 2.204 618 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 618 E C 1.718 178.348 176.600 0.049 0.000 0.989 618 E CA 0.955 57.387 56.400 0.053 0.000 0.824 618 E CB -0.230 29.506 29.700 0.060 0.000 0.756 618 E HN 0.716 nan 8.360 nan 0.000 0.477 619 Y N 2.657 122.955 120.300 -0.003 0.000 2.181 619 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 619 Y C 2.199 178.077 175.900 -0.037 0.000 1.146 619 Y CA 2.108 60.200 58.100 -0.013 0.000 1.164 619 Y CB 0.066 38.549 38.460 0.037 0.000 0.982 619 Y HN 0.052 nan 8.280 nan 0.000 0.515 620 E N -0.668 119.584 120.200 0.086 0.000 2.106 620 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 620 E C 1.996 178.552 176.600 -0.073 0.000 0.984 620 E CA 1.344 57.751 56.400 0.011 0.000 0.806 620 E CB -0.533 29.215 29.700 0.080 0.000 0.750 620 E HN 0.597 nan 8.360 nan 0.000 0.458 621 Q N 0.754 120.517 119.800 -0.061 0.000 2.079 621 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 621 Q C 2.417 178.335 176.000 -0.137 0.000 0.974 621 Q CA 1.435 57.194 55.803 -0.073 0.000 0.840 621 Q CB -0.058 28.655 28.738 -0.041 0.000 0.898 621 Q HN 0.203 nan 8.270 nan 0.000 0.430 622 V N 0.766 120.541 119.914 -0.230 0.000 2.427 622 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 622 V C 1.967 177.849 176.094 -0.354 0.000 1.051 622 V CA 1.264 63.358 62.300 -0.344 0.000 1.048 622 V CB -0.195 31.264 31.823 -0.607 0.000 0.666 622 V HN 0.355 nan 8.190 nan 0.000 0.456 623 L N -0.442 120.559 121.223 -0.370 0.000 2.131 623 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 623 L C 2.726 179.550 176.870 -0.077 0.000 1.092 623 L CA 1.470 56.205 54.840 -0.176 0.000 0.759 623 L CB -0.485 41.485 42.059 -0.148 0.000 0.903 623 L HN 0.344 nan 8.230 nan 0.000 0.435 624 E N 0.117 120.246 120.200 -0.118 0.000 2.107 624 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 624 E C 2.269 178.790 176.600 -0.130 0.000 0.982 624 E CA 1.007 57.330 56.400 -0.128 0.000 0.809 624 E CB -0.047 29.601 29.700 -0.086 0.000 0.756 624 E HN 0.499 nan 8.360 nan 0.000 0.459 625 I N 0.801 121.309 120.570 -0.104 0.000 2.208 625 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 625 I C 2.376 178.455 176.117 -0.062 0.000 1.097 625 I CA 0.984 62.241 61.300 -0.072 0.000 1.363 625 I CB -0.211 37.754 38.000 -0.060 0.000 1.051 625 I HN 0.053 nan 8.210 nan 0.000 0.413 626 I N 0.093 120.634 120.570 -0.049 0.000 2.202 626 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 626 I C 2.788 178.879 176.117 -0.043 0.000 1.091 626 I CA 1.200 62.527 61.300 0.044 0.000 1.368 626 I CB -0.419 37.684 38.000 0.171 0.000 1.058 626 I HN 0.185 nan 8.210 nan 0.000 0.410 627 R N 1.615 121.906 120.500 -0.348 0.000 2.080 627 R HA -0.210 4.129 4.340 -0.001 0.000 0.236 627 R C 2.278 178.346 176.300 -0.388 0.000 1.137 627 R CA 1.760 57.326 56.100 -0.890 0.000 0.943 627 R CB -0.083 29.452 30.300 -1.275 0.000 0.846 627 R HN 0.263 nan 8.270 nan 0.000 0.431 628 K N -0.185 120.070 120.400 -0.242 0.000 2.097 628 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 628 K C 2.105 178.665 176.600 -0.066 0.000 1.049 628 K CA 1.378 57.588 56.287 -0.129 0.000 0.933 628 K CB -0.136 32.312 32.500 -0.086 0.000 0.717 628 K HN 0.251 nan 8.250 nan 0.000 0.442 629 A N 1.422 124.215 122.820 -0.044 0.000 1.898 629 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 629 A C 2.120 179.723 177.584 0.032 0.000 1.181 629 A CA 1.217 53.253 52.037 -0.002 0.000 0.620 629 A CB -0.513 18.495 19.000 0.013 0.000 0.819 629 A HN 0.158 nan 8.150 nan 0.000 0.442 630 I N -0.038 120.568 120.570 0.059 0.000 2.252 630 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 630 I C 2.089 178.271 176.117 0.109 0.000 1.102 630 I CA 0.774 62.157 61.300 0.138 0.000 1.385 630 I CB -0.263 37.868 38.000 0.218 0.000 1.064 630 I HN 0.227 nan 8.210 nan 0.000 0.414 631 I N 1.270 121.855 120.570 0.026 0.000 2.286 631 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 631 I C 2.813 178.958 176.117 0.046 0.000 1.115 631 I CA 1.523 62.835 61.300 0.021 0.000 1.392 631 I CB -1.535 36.441 38.000 -0.040 0.000 1.065 631 I HN 0.171 nan 8.210 nan 0.000 0.418 632 A N 0.759 123.598 122.820 0.032 0.000 2.070 632 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 632 A C 2.205 179.825 177.584 0.060 0.000 1.159 632 A CA 1.964 54.023 52.037 0.037 0.000 0.656 632 A CB -1.083 17.927 19.000 0.017 0.000 0.800 632 A HN 0.575 nan 8.150 nan 0.000 0.453 633 T N -2.166 112.442 114.554 0.088 0.000 3.163 633 T HA -0.006 4.343 4.350 -0.001 0.000 0.260 633 T C 0.436 175.227 174.700 0.152 0.000 1.156 633 T CA 0.530 62.702 62.100 0.120 0.000 1.072 633 T CB -0.472 68.516 68.868 0.200 0.000 0.937 633 T HN 0.348 nan 8.240 nan 0.000 0.528 634 D N 1.062 121.543 120.400 0.135 0.000 2.344 634 D HA 0.148 4.787 4.640 -0.001 0.000 0.253 634 D C 1.122 177.503 176.300 0.135 0.000 1.255 634 D CA -0.553 53.533 54.000 0.143 0.000 0.894 634 D CB 0.285 41.156 40.800 0.119 0.000 1.067 634 D HN 0.204 nan 8.370 nan 0.000 0.492 635 L N 3.380 124.692 121.223 0.149 0.000 2.261 635 L HA -0.202 4.137 4.340 -0.001 0.000 0.216 635 L C 2.340 179.329 176.870 0.199 0.000 1.114 635 L CA 1.112 56.026 54.840 0.122 0.000 0.777 635 L CB -0.328 41.817 42.059 0.144 0.000 0.910 635 L HN 0.513 nan 8.230 nan 0.000 0.440 636 A N 0.133 123.104 122.820 0.250 0.000 1.978 636 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 636 A C 2.164 179.907 177.584 0.265 0.000 1.170 636 A CA 1.477 53.698 52.037 0.308 0.000 0.636 636 A CB -0.511 18.607 19.000 0.197 0.000 0.810 636 A HN 0.445 nan 8.150 nan 0.000 0.448 637 L N -2.116 119.199 121.223 0.154 0.000 2.418 637 L HA -0.042 4.297 4.340 -0.001 0.000 0.218 637 L C 2.413 179.296 176.870 0.022 0.000 1.125 637 L CA 0.826 55.719 54.840 0.087 0.000 0.835 637 L CB -0.526 41.569 42.059 0.062 0.000 0.953 637 L HN 0.611 nan 8.230 nan 0.000 0.454 638 Y N 0.859 121.081 120.300 -0.130 0.000 2.181 638 Y HA -0.256 4.293 4.550 -0.002 0.000 0.288 638 Y C 2.129 177.849 175.900 -0.300 0.000 1.146 638 Y CA 1.271 59.205 58.100 -0.278 0.000 1.164 638 Y CB -0.537 37.648 38.460 -0.458 0.000 0.982 638 Y HN -0.019 nan 8.280 nan 0.000 0.515 639 F N 0.467 120.166 119.950 -0.417 0.000 2.095 639 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 639 F C 2.716 178.285 175.800 -0.385 0.000 1.104 639 F CA 1.619 59.319 58.000 -0.501 0.000 1.232 639 F CB -1.073 37.833 39.000 -0.157 0.000 0.987 639 F HN 0.153 nan 8.300 nan 0.000 0.475 640 G N -0.761 108.006 108.800 -0.055 0.000 2.408 640 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 640 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 640 G C 1.495 176.319 174.900 -0.127 0.000 1.150 640 G CA 0.801 45.863 45.100 -0.063 0.000 0.776 640 G HN 0.400 nan 8.290 nan 0.000 0.542 641 N N 0.294 118.892 118.700 -0.169 0.000 2.120 641 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 641 N C 2.287 177.679 175.510 -0.196 0.000 1.024 641 N CA 0.702 53.662 53.050 -0.149 0.000 0.852 641 N CB -0.170 38.251 38.487 -0.111 0.000 1.003 641 N HN 0.131 nan 8.380 nan 0.000 0.424 642 R N 1.871 122.153 120.500 -0.364 0.000 2.075 642 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 642 R C 2.097 178.286 176.300 -0.186 0.000 1.126 642 R CA 1.261 57.174 56.100 -0.311 0.000 0.963 642 R CB -0.348 29.618 30.300 -0.557 0.000 0.858 642 R HN 0.233 nan 8.270 nan 0.000 0.435 643 K N 0.159 120.451 120.400 -0.180 0.000 2.032 643 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 643 K C 2.189 178.748 176.600 -0.070 0.000 1.048 643 K CA 1.452 57.683 56.287 -0.094 0.000 0.927 643 K CB 0.037 32.495 32.500 -0.070 0.000 0.712 643 K HN 0.153 nan 8.250 nan 0.000 0.441 644 Q N 0.503 120.255 119.800 -0.081 0.000 2.050 644 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 644 Q C 2.295 178.249 176.000 -0.077 0.000 0.980 644 Q CA 1.360 57.121 55.803 -0.071 0.000 0.840 644 Q CB -0.169 28.523 28.738 -0.075 0.000 0.898 644 Q HN 0.398 nan 8.270 nan 0.000 0.424 645 L N 0.497 121.672 121.223 -0.081 0.000 2.046 645 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 645 L C 2.477 179.347 176.870 -0.001 0.000 1.077 645 L CA 1.162 55.965 54.840 -0.062 0.000 0.747 645 L CB -0.324 41.700 42.059 -0.059 0.000 0.896 645 L HN 0.200 nan 8.230 nan 0.000 0.432 646 E N 0.524 120.721 120.200 -0.006 0.000 2.077 646 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 646 E C 1.953 178.600 176.600 0.079 0.000 0.989 646 E CA 1.529 57.958 56.400 0.048 0.000 0.800 646 E CB 0.035 29.743 29.700 0.013 0.000 0.746 646 E HN 0.309 nan 8.360 nan 0.000 0.452 647 E N -0.238 119.974 120.200 0.021 0.000 2.051 647 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 647 E C 2.011 178.612 176.600 0.001 0.000 0.991 647 E CA 1.755 58.160 56.400 0.009 0.000 0.799 647 E CB -0.190 29.502 29.700 -0.013 0.000 0.748 647 E HN 0.377 nan 8.360 nan 0.000 0.449 648 M N -0.885 118.704 119.600 -0.018 0.000 2.117 648 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 648 M C 2.039 178.338 176.300 -0.001 0.000 1.065 648 M CA 1.627 56.901 55.300 -0.043 0.000 1.114 648 M CB -0.450 32.059 32.600 -0.152 0.000 1.361 648 M HN 0.215 nan 8.290 nan 0.000 0.408 649 Y N 1.379 121.649 120.300 -0.049 0.000 2.114 649 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 649 Y C 2.351 178.243 175.900 -0.014 0.000 1.143 649 Y CA 1.821 59.906 58.100 -0.025 0.000 1.135 649 Y CB -0.391 38.056 38.460 -0.022 0.000 0.980 649 Y HN 0.225 nan 8.280 nan 0.000 0.499 650 Q N -0.864 118.893 119.800 -0.071 0.000 2.124 650 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 650 Q C 2.022 177.931 176.000 -0.150 0.000 0.977 650 Q CA 2.133 57.859 55.803 -0.127 0.000 0.850 650 Q CB -0.294 28.461 28.738 0.028 0.000 0.901 650 Q HN 0.650 nan 8.270 nan 0.000 0.429 651 T N -3.749 110.745 114.554 -0.101 0.000 3.100 651 T HA 0.221 4.570 4.350 -0.001 0.000 0.253 651 T C 1.327 175.970 174.700 -0.094 0.000 1.118 651 T CA 0.474 62.528 62.100 -0.077 0.000 1.058 651 T CB 0.398 69.242 68.868 -0.040 0.000 0.953 651 T HN 0.432 nan 8.240 nan 0.000 0.515 652 G N 1.411 110.123 108.800 -0.146 0.000 2.147 652 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.244 652 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.244 652 G C 0.914 175.785 174.900 -0.049 0.000 1.005 652 G CA 0.722 45.745 45.100 -0.130 0.000 0.713 652 G HN 1.113 nan 8.290 nan 0.000 0.515 653 S N -1.365 114.326 115.700 -0.015 0.000 2.524 653 S HA 0.433 4.903 4.470 -0.001 0.000 0.216 653 S C 1.080 175.766 174.600 0.143 0.000 0.987 653 S CA 0.439 58.672 58.200 0.055 0.000 0.909 653 S CB 0.434 63.674 63.200 0.066 0.000 0.781 653 S HN 1.119 nan 8.310 nan 0.000 0.521 654 L N 3.691 124.964 121.223 0.083 0.000 2.559 654 L HA 0.268 4.607 4.340 -0.001 0.000 0.274 654 L C 0.005 177.014 176.870 0.232 0.000 1.205 654 L CA 0.628 55.561 54.840 0.154 0.000 0.907 654 L CB -0.358 41.758 42.059 0.096 0.000 1.153 654 L HN 0.487 nan 8.230 nan 0.000 0.490 655 N N 4.823 123.778 118.700 0.425 0.000 2.549 655 N HA 0.143 4.882 4.740 -0.001 0.000 0.281 655 N C 0.230 175.786 175.510 0.076 0.000 1.084 655 N CA -0.784 52.342 53.050 0.127 0.000 0.862 655 N CB 0.797 39.265 38.487 -0.030 0.000 1.333 655 N HN 0.577 nan 8.380 nan 0.000 0.523 656 L N 2.816 124.064 121.223 0.042 0.000 2.549 656 L HA -0.064 4.275 4.340 -0.001 0.000 0.229 656 L C 1.568 178.419 176.870 -0.032 0.000 1.158 656 L CA 0.926 55.770 54.840 0.007 0.000 0.842 656 L CB -1.107 40.926 42.059 -0.042 0.000 0.952 656 L HN 0.707 nan 8.230 nan 0.000 0.452 657 N N -0.757 117.914 118.700 -0.049 0.000 2.280 657 N HA -0.091 4.648 4.740 -0.001 0.000 0.192 657 N C 0.461 175.923 175.510 -0.081 0.000 1.109 657 N CA -0.120 52.894 53.050 -0.059 0.000 0.855 657 N CB 0.089 38.543 38.487 -0.055 0.000 0.974 657 N HN 0.337 nan 8.380 nan 0.000 0.482 658 N N 1.211 119.836 118.700 -0.124 0.000 2.439 658 N HA -0.015 4.724 4.740 -0.001 0.000 0.249 658 N C 0.951 176.405 175.510 -0.093 0.000 1.003 658 N CA -0.392 52.536 53.050 -0.204 0.000 0.942 658 N CB 1.237 39.388 38.487 -0.560 0.000 1.115 658 N HN -0.092 nan 8.380 nan 0.000 0.505 659 Q N 2.294 122.062 119.800 -0.053 0.000 2.112 659 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 659 Q C 1.734 177.754 176.000 0.034 0.000 0.987 659 Q CA 2.428 58.227 55.803 -0.005 0.000 0.858 659 Q CB -0.195 28.537 28.738 -0.010 0.000 0.905 659 Q HN 0.785 nan 8.270 nan 0.000 0.420 660 S N -1.224 114.503 115.700 0.044 0.000 2.399 660 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 660 S C 1.587 176.306 174.600 0.199 0.000 1.022 660 S CA 1.181 59.443 58.200 0.104 0.000 0.983 660 S CB -0.562 62.705 63.200 0.111 0.000 0.803 660 S HN 0.502 nan 8.310 nan 0.000 0.480 661 H N 1.794 120.867 119.070 0.004 0.000 2.333 661 H HA 0.232 4.787 4.556 -0.001 0.000 0.302 661 H C 2.470 177.809 175.328 0.019 0.000 1.075 661 H CA 1.541 57.595 56.048 0.010 0.000 1.348 661 H CB -0.344 29.422 29.762 0.007 0.000 1.393 661 H HN 0.407 nan 8.280 nan 0.000 0.509 662 R N 0.379 120.971 120.500 0.153 0.000 2.083 662 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 662 R C 1.674 178.032 176.300 0.098 0.000 1.137 662 R CA 1.562 57.725 56.100 0.104 0.000 0.951 662 R CB -0.151 30.191 30.300 0.070 0.000 0.851 662 R HN 0.360 nan 8.270 nan 0.000 0.434 663 D N 0.200 120.645 120.400 0.075 0.000 2.123 663 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 663 D C 1.992 178.317 176.300 0.042 0.000 0.992 663 D CA 1.261 55.290 54.000 0.049 0.000 0.833 663 D CB -0.163 40.655 40.800 0.031 0.000 0.954 663 D HN 0.209 nan 8.370 nan 0.000 0.455 664 R N 0.194 120.719 120.500 0.042 0.000 2.075 664 R HA -0.041 4.298 4.340 -0.001 0.000 0.232 664 R C 2.411 178.725 176.300 0.024 0.000 1.126 664 R CA 0.541 56.650 56.100 0.015 0.000 0.963 664 R CB -0.301 29.989 30.300 -0.017 0.000 0.858 664 R HN 0.088 nan 8.270 nan 0.000 0.435 665 V N 1.351 121.297 119.914 0.053 0.000 2.343 665 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 665 V C 2.228 178.375 176.094 0.089 0.000 1.051 665 V CA 1.665 64.010 62.300 0.076 0.000 1.036 665 V CB -0.342 31.551 31.823 0.115 0.000 0.654 665 V HN 0.274 nan 8.190 nan 0.000 0.451 666 I N 0.687 121.318 120.570 0.101 0.000 2.286 666 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 666 I C 2.558 178.686 176.117 0.018 0.000 1.115 666 I CA 1.663 63.001 61.300 0.063 0.000 1.392 666 I CB -0.825 37.212 38.000 0.062 0.000 1.065 666 I HN 0.413 nan 8.210 nan 0.000 0.418 667 G N 0.808 109.620 108.800 0.019 0.000 2.418 667 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 667 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 667 G C 1.632 176.536 174.900 0.007 0.000 1.158 667 G CA 0.555 45.660 45.100 0.009 0.000 0.771 667 G HN 0.262 nan 8.290 nan 0.000 0.545 668 L N 0.196 121.426 121.223 0.011 0.000 2.093 668 L HA 0.185 4.524 4.340 -0.001 0.000 0.208 668 L C 2.838 179.691 176.870 -0.028 0.000 1.085 668 L CA 1.397 56.240 54.840 0.005 0.000 0.755 668 L CB -0.293 41.767 42.059 0.002 0.000 0.904 668 L HN 0.229 nan 8.230 nan 0.000 0.435 669 M N -1.901 117.692 119.600 -0.012 0.000 2.117 669 M HA -0.237 4.242 4.480 -0.001 0.000 0.262 669 M C 2.084 178.355 176.300 -0.050 0.000 1.065 669 M CA 1.575 56.861 55.300 -0.024 0.000 1.114 669 M CB -0.330 32.248 32.600 -0.037 0.000 1.361 669 M HN 0.233 nan 8.290 nan 0.000 0.408 670 M N -0.421 119.147 119.600 -0.054 0.000 2.117 670 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 670 M C 2.204 178.449 176.300 -0.093 0.000 1.065 670 M CA 1.829 57.083 55.300 -0.078 0.000 1.114 670 M CB -1.645 30.923 32.600 -0.054 0.000 1.361 670 M HN 0.269 nan 8.290 nan 0.000 0.408 671 T N 1.232 115.734 114.554 -0.086 0.000 2.708 671 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 671 T C 1.929 176.518 174.700 -0.186 0.000 1.037 671 T CA 1.762 63.775 62.100 -0.146 0.000 1.146 671 T CB -0.450 68.295 68.868 -0.205 0.000 0.865 671 T HN 0.488 nan 8.240 nan 0.000 0.435 672 A N 0.613 123.316 122.820 -0.196 0.000 1.908 672 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 672 A C 2.704 180.338 177.584 0.082 0.000 1.181 672 A CA 1.718 53.656 52.037 -0.164 0.000 0.627 672 A CB -1.331 17.628 19.000 -0.067 0.000 0.818 672 A HN 0.653 nan 8.150 nan 0.000 0.445 673 C N -1.129 118.182 119.300 0.017 0.000 2.466 673 C HA -0.036 4.423 4.460 -0.001 0.000 0.278 673 C C 2.439 177.416 174.990 -0.022 0.000 1.288 673 C CA 1.025 60.050 59.018 0.012 0.000 1.722 673 C CB -1.077 26.628 27.740 -0.058 0.000 2.017 673 C HN 0.694 nan 8.230 nan 0.000 0.488 674 D N 0.756 121.117 120.400 -0.066 0.000 2.178 674 D HA -0.062 4.577 4.640 -0.001 0.000 0.201 674 D C 1.622 178.021 176.300 0.166 0.000 0.980 674 D CA 1.042 55.044 54.000 0.004 0.000 0.842 674 D CB -0.143 40.661 40.800 0.008 0.000 0.948 674 D HN 0.436 nan 8.370 nan 0.000 0.472 675 L N 0.444 121.742 121.223 0.125 0.000 2.628 675 L HA 0.126 4.465 4.340 -0.001 0.000 0.229 675 L C 2.219 179.230 176.870 0.234 0.000 1.137 675 L CA -0.056 54.892 54.840 0.180 0.000 0.909 675 L CB -0.153 41.985 42.059 0.132 0.000 1.137 675 L HN 0.216 nan 8.230 nan 0.000 0.470 676 C N -1.465 117.966 119.300 0.218 0.000 2.421 676 C HA -0.109 4.350 4.460 -0.001 0.000 0.296 676 C C 2.989 178.065 174.990 0.143 0.000 1.470 676 C CA 0.402 59.536 59.018 0.193 0.000 1.779 676 C CB -1.422 26.417 27.740 0.164 0.000 1.715 676 C HN 0.671 nan 8.230 nan 0.000 0.564 677 S N 2.160 117.950 115.700 0.150 0.000 2.419 677 S HA -0.170 4.299 4.470 -0.001 0.000 0.235 677 S C 1.581 176.273 174.600 0.153 0.000 1.019 677 S CA 1.598 59.874 58.200 0.127 0.000 0.982 677 S CB -1.169 62.103 63.200 0.120 0.000 0.789 677 S HN 1.406 nan 8.310 nan 0.000 0.490 678 V N 0.722 120.739 119.914 0.171 0.000 3.510 678 V HA 0.185 4.304 4.120 -0.001 0.000 0.270 678 V C 1.742 177.939 176.094 0.172 0.000 1.201 678 V CA 1.197 63.639 62.300 0.237 0.000 1.166 678 V CB -1.411 30.469 31.823 0.096 0.000 0.825 678 V HN 0.759 nan 8.190 nan 0.000 0.484 679 T N -3.818 110.776 114.554 0.067 0.000 3.085 679 T HA 0.342 4.691 4.350 -0.001 0.000 0.264 679 T C 0.651 175.403 174.700 0.087 0.000 1.019 679 T CA -0.499 61.592 62.100 -0.015 0.000 0.910 679 T CB 0.238 68.994 68.868 -0.187 0.000 1.059 679 T HN 0.346 nan 8.240 nan 0.000 0.542 680 K N 1.111 121.587 120.400 0.126 0.000 2.209 680 K HA 0.524 4.844 4.320 -0.001 0.000 0.238 680 K C 0.471 177.153 176.600 0.137 0.000 1.028 680 K CA -1.020 55.348 56.287 0.135 0.000 0.935 680 K CB 0.611 33.165 32.500 0.090 0.000 1.162 680 K HN 0.234 nan 8.250 nan 0.000 0.485 681 L N 1.291 122.583 121.223 0.116 0.000 2.461 681 L HA -0.009 4.330 4.340 -0.001 0.000 0.272 681 L C 2.064 179.020 176.870 0.143 0.000 1.197 681 L CA -0.135 54.771 54.840 0.110 0.000 0.836 681 L CB 0.320 42.421 42.059 0.070 0.000 1.105 681 L HN 0.700 nan 8.230 nan 0.000 0.477 682 W N 4.173 125.450 121.300 -0.040 0.000 2.290 682 W HA -0.194 4.465 4.660 -0.002 0.000 0.318 682 W C -0.896 175.575 176.519 -0.080 0.000 1.248 682 W CA 1.558 58.856 57.345 -0.079 0.000 1.263 682 W CB -1.027 28.356 29.460 -0.127 0.000 1.147 682 W HN 0.501 nan 8.180 nan 0.000 0.494 683 P HA -0.188 nan 4.420 nan 0.000 0.218 683 P C 1.781 178.899 177.300 -0.303 0.000 1.148 683 P CA 1.989 64.874 63.100 -0.358 0.000 0.822 683 P CB -0.250 31.360 31.700 -0.150 0.000 0.784 684 V N -0.715 119.098 119.914 -0.169 0.000 2.323 684 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 684 V C 2.297 178.314 176.094 -0.127 0.000 1.041 684 V CA 2.428 64.656 62.300 -0.120 0.000 1.025 684 V CB -1.807 29.984 31.823 -0.054 0.000 0.656 684 V HN 0.162 nan 8.190 nan 0.000 0.451 685 T N -0.405 114.086 114.554 -0.105 0.000 2.720 685 T HA -0.269 4.081 4.350 -0.001 0.000 0.268 685 T C 1.960 176.557 174.700 -0.173 0.000 1.037 685 T CA 1.947 64.028 62.100 -0.032 0.000 1.144 685 T CB -0.191 68.769 68.868 0.153 0.000 0.864 685 T HN 0.416 nan 8.240 nan 0.000 0.444 686 K N 0.474 120.539 120.400 -0.557 0.000 2.057 686 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 686 K C 2.224 178.648 176.600 -0.293 0.000 1.050 686 K CA 0.848 56.755 56.287 -0.635 0.000 0.935 686 K CB -0.198 31.595 32.500 -1.179 0.000 0.715 686 K HN 0.275 nan 8.250 nan 0.000 0.439 687 L N 0.241 121.311 121.223 -0.255 0.000 2.093 687 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 687 L C 2.264 179.073 176.870 -0.102 0.000 1.085 687 L CA 1.322 56.071 54.840 -0.152 0.000 0.755 687 L CB -0.440 41.540 42.059 -0.132 0.000 0.904 687 L HN 0.247 nan 8.230 nan 0.000 0.435 688 T N -0.192 114.308 114.554 -0.090 0.000 2.821 688 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 688 T C 1.997 176.616 174.700 -0.135 0.000 1.046 688 T CA 1.127 63.187 62.100 -0.067 0.000 1.139 688 T CB -0.161 68.700 68.868 -0.013 0.000 0.871 688 T HN 0.430 nan 8.240 nan 0.000 0.454 689 A N 2.115 124.894 122.820 -0.069 0.000 1.933 689 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 689 A C 2.121 179.688 177.584 -0.028 0.000 1.175 689 A CA 1.757 53.790 52.037 -0.007 0.000 0.628 689 A CB -0.859 18.277 19.000 0.228 0.000 0.814 689 A HN 0.628 nan 8.150 nan 0.000 0.444 690 N N -0.095 118.570 118.700 -0.058 0.000 2.104 690 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 690 N C 0.998 176.411 175.510 -0.161 0.000 1.024 690 N CA 1.333 54.338 53.050 -0.076 0.000 0.853 690 N CB -0.205 38.257 38.487 -0.041 0.000 1.008 690 N HN 0.436 nan 8.380 nan 0.000 0.424 691 D N 0.975 121.271 120.400 -0.173 0.000 2.117 691 D HA -0.057 4.582 4.640 -0.001 0.000 0.198 691 D C 1.993 178.049 176.300 -0.408 0.000 0.982 691 D CA 0.641 54.524 54.000 -0.195 0.000 0.828 691 D CB -0.222 40.537 40.800 -0.067 0.000 0.967 691 D HN 0.300 nan 8.370 nan 0.000 0.464 692 I N 0.044 120.210 120.570 -0.672 0.000 2.163 692 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 692 I C 2.124 177.552 176.117 -1.148 0.000 1.085 692 I CA 1.193 61.786 61.300 -1.178 0.000 1.347 692 I CB -0.248 37.000 38.000 -1.254 0.000 1.044 692 I HN 0.000 nan 8.210 nan 0.000 0.408 693 Y N 0.433 120.240 120.300 -0.821 0.000 2.314 693 Y HA -0.109 4.440 4.550 -0.002 0.000 0.293 693 Y C 2.580 177.719 175.900 -1.268 0.000 1.129 693 Y CA 1.052 58.525 58.100 -1.045 0.000 1.201 693 Y CB -0.590 37.120 38.460 -1.249 0.000 0.999 693 Y HN 0.105 nan 8.280 nan 0.000 0.541 694 A N 0.044 122.453 122.820 -0.685 0.000 1.908 694 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 694 A C 2.137 179.596 177.584 -0.208 0.000 1.181 694 A CA 2.081 53.957 52.037 -0.268 0.000 0.627 694 A CB -0.670 18.268 19.000 -0.104 0.000 0.818 694 A HN 0.537 nan 8.150 nan 0.000 0.445 695 E N -1.323 118.658 120.200 -0.364 0.000 2.047 695 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 695 E C 1.669 178.116 176.600 -0.255 0.000 0.987 695 E CA 1.101 57.310 56.400 -0.317 0.000 0.799 695 E CB -0.208 29.260 29.700 -0.388 0.000 0.752 695 E HN 0.538 nan 8.360 nan 0.000 0.449 696 F N -0.063 119.682 119.950 -0.342 0.000 2.126 696 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 696 F C 2.057 177.824 175.800 -0.054 0.000 1.096 696 F CA 0.811 58.649 58.000 -0.270 0.000 1.255 696 F CB -0.972 37.768 39.000 -0.433 0.000 0.997 696 F HN 0.263 nan 8.300 nan 0.000 0.479 697 W N 0.172 121.569 121.300 0.161 0.000 2.374 697 W HA -0.053 4.606 4.660 -0.002 0.000 0.288 697 W C 2.569 179.113 176.519 0.042 0.000 1.218 697 W CA 1.170 58.580 57.345 0.107 0.000 1.245 697 W CB -1.700 27.822 29.460 0.104 0.000 1.126 697 W HN 0.018 nan 8.180 nan 0.000 0.545 698 A N 0.045 122.976 122.820 0.184 0.000 1.930 698 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 698 A C 1.997 179.564 177.584 -0.028 0.000 1.175 698 A CA 1.840 53.908 52.037 0.051 0.000 0.627 698 A CB -0.764 18.205 19.000 -0.051 0.000 0.815 698 A HN 0.375 nan 8.150 nan 0.000 0.443 699 E N -0.435 119.701 120.200 -0.106 0.000 2.072 699 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 699 E C 2.052 178.745 176.600 0.155 0.000 0.985 699 E CA 0.938 57.262 56.400 -0.127 0.000 0.801 699 E CB -0.427 29.198 29.700 -0.125 0.000 0.750 699 E HN 0.483 nan 8.360 nan 0.000 0.452 700 G N 0.797 109.713 108.800 0.195 0.000 2.422 700 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 700 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 700 G C 1.158 176.176 174.900 0.197 0.000 1.146 700 G CA 1.018 46.252 45.100 0.224 0.000 0.769 700 G HN 0.249 nan 8.290 nan 0.000 0.547 701 D N 0.616 121.117 120.400 0.169 0.000 2.117 701 D HA -0.068 4.572 4.640 -0.001 0.000 0.197 701 D C 2.450 178.837 176.300 0.145 0.000 0.987 701 D CA 0.788 54.868 54.000 0.134 0.000 0.829 701 D CB -0.082 40.786 40.800 0.112 0.000 0.961 701 D HN 0.220 nan 8.370 nan 0.000 0.460 702 E N 0.125 120.438 120.200 0.189 0.000 2.106 702 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 702 E C 2.262 178.992 176.600 0.217 0.000 0.984 702 E CA 0.396 56.924 56.400 0.213 0.000 0.806 702 E CB -0.249 29.643 29.700 0.319 0.000 0.750 702 E HN 0.418 nan 8.360 nan 0.000 0.458 703 M N 0.476 120.271 119.600 0.324 0.000 2.159 703 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 703 M C 2.123 178.549 176.300 0.210 0.000 1.063 703 M CA 1.419 56.922 55.300 0.339 0.000 1.110 703 M CB -0.263 32.582 32.600 0.407 0.000 1.374 703 M HN -0.041 nan 8.290 nan 0.000 0.411 704 K N 0.463 120.960 120.400 0.162 0.000 2.097 704 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 704 K C 1.850 178.500 176.600 0.083 0.000 1.049 704 K CA 1.172 57.527 56.287 0.113 0.000 0.933 704 K CB -0.135 32.419 32.500 0.092 0.000 0.717 704 K HN 0.339 nan 8.250 nan 0.000 0.442 705 K N 0.668 121.110 120.400 0.069 0.000 2.209 705 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 705 K C 1.453 178.060 176.600 0.012 0.000 1.048 705 K CA 0.834 57.142 56.287 0.035 0.000 0.940 705 K CB 0.033 32.549 32.500 0.027 0.000 0.729 705 K HN 0.129 nan 8.250 nan 0.000 0.451 706 L N -0.014 121.211 121.223 0.004 0.000 2.653 706 L HA 0.166 4.505 4.340 -0.001 0.000 0.231 706 L C 0.843 177.775 176.870 0.103 0.000 1.153 706 L CA -0.010 54.827 54.840 -0.005 0.000 0.933 706 L CB 0.165 42.096 42.059 -0.214 0.000 1.175 706 L HN 0.379 nan 8.230 nan 0.000 0.473 707 G N 0.931 109.786 108.800 0.092 0.000 2.148 707 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 707 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 707 G C 0.156 175.122 174.900 0.111 0.000 0.981 707 G CA -0.038 45.116 45.100 0.091 0.000 0.670 707 G HN 0.337 nan 8.290 nan 0.000 0.528 708 I N 0.448 121.113 120.570 0.158 0.000 2.378 708 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 708 I C 0.417 176.616 176.117 0.137 0.000 0.992 708 I CA -1.056 60.334 61.300 0.150 0.000 1.154 708 I CB 1.720 39.840 38.000 0.200 0.000 1.315 708 I HN 0.034 nan 8.210 nan 0.000 0.448 709 Q N 9.110 128.967 119.800 0.096 0.000 2.289 709 Q HA 0.233 4.572 4.340 -0.001 0.000 0.273 709 Q C -2.241 173.818 176.000 0.099 0.000 1.029 709 Q CA -1.112 54.744 55.803 0.087 0.000 0.896 709 Q CB 0.590 29.364 28.738 0.061 0.000 1.182 709 Q HN 0.290 nan 8.270 nan 0.000 0.385 710 P HA 0.106 nan 4.420 nan 0.000 0.274 710 P C -0.155 177.197 177.300 0.087 0.000 1.246 710 P CA -0.361 62.814 63.100 0.125 0.000 0.795 710 P CB 0.471 32.265 31.700 0.157 0.000 1.006 711 I N -2.148 118.462 120.570 0.067 0.000 2.993 711 I HA 0.094 4.263 4.170 -0.001 0.000 0.286 711 I C -1.611 174.538 176.117 0.055 0.000 1.215 711 I CA -1.775 59.547 61.300 0.038 0.000 1.393 711 I CB -0.652 37.347 38.000 -0.001 0.000 1.371 711 I HN 0.122 nan 8.210 nan 0.000 0.602 712 P HA -0.203 nan 4.420 nan 0.000 0.216 712 P C 1.813 179.193 177.300 0.133 0.000 1.150 712 P CA 1.559 64.708 63.100 0.082 0.000 0.843 712 P CB -0.001 31.738 31.700 0.064 0.000 0.787 713 M N -1.845 117.803 119.600 0.080 0.000 2.267 713 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 713 M C 1.374 177.759 176.300 0.142 0.000 1.063 713 M CA 1.815 57.167 55.300 0.087 0.000 1.090 713 M CB -0.275 32.209 32.600 -0.193 0.000 1.392 713 M HN -0.079 nan 8.290 nan 0.000 0.422 714 M N -0.778 118.891 119.600 0.115 0.000 2.383 714 M HA 0.097 4.576 4.480 -0.001 0.000 0.247 714 M C -0.333 176.212 176.300 0.408 0.000 1.117 714 M CA -0.059 55.392 55.300 0.252 0.000 0.995 714 M CB 0.175 32.850 32.600 0.125 0.000 1.480 714 M HN -0.058 nan 8.290 nan 0.000 0.485 715 D N 1.585 122.183 120.400 0.332 0.000 2.359 715 D HA 0.117 4.756 4.640 -0.001 0.000 0.230 715 D C 1.012 177.307 176.300 -0.008 0.000 1.118 715 D CA -0.120 53.982 54.000 0.170 0.000 0.844 715 D CB 0.917 41.777 40.800 0.099 0.000 1.059 715 D HN 0.352 nan 8.370 nan 0.000 0.493 716 R N 2.196 122.523 120.500 -0.289 0.000 2.285 716 R HA -0.041 4.298 4.340 -0.001 0.000 0.213 716 R C -0.034 175.963 176.300 -0.506 0.000 1.068 716 R CA 0.743 56.300 56.100 -0.904 0.000 1.004 716 R CB 0.178 29.990 30.300 -0.813 0.000 0.873 716 R HN 0.126 nan 8.270 nan 0.000 0.467 717 D N 0.951 121.210 120.400 -0.235 0.000 2.328 717 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 717 D C 0.092 176.336 176.300 -0.093 0.000 1.072 717 D CA 0.566 54.478 54.000 -0.147 0.000 0.850 717 D CB 0.497 41.248 40.800 -0.081 0.000 0.922 717 D HN 0.316 nan 8.370 nan 0.000 0.516 718 K N 0.222 120.576 120.400 -0.077 0.000 2.934 718 K HA 0.196 4.515 4.320 -0.001 0.000 0.210 718 K C 1.039 177.653 176.600 0.023 0.000 1.122 718 K CA -0.135 56.148 56.287 -0.007 0.000 1.033 718 K CB 0.925 33.448 32.500 0.039 0.000 0.779 718 K HN -0.127 nan 8.250 nan 0.000 0.459 719 K N 0.671 121.051 120.400 -0.034 0.000 2.280 719 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 719 K C 0.723 177.342 176.600 0.031 0.000 1.047 719 K CA 1.103 57.405 56.287 0.025 0.000 0.942 719 K CB 0.093 32.565 32.500 -0.047 0.000 0.739 719 K HN 0.159 nan 8.250 nan 0.000 0.457 720 D N 1.290 121.700 120.400 0.016 0.000 2.263 720 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 720 D C 1.138 177.460 176.300 0.036 0.000 0.971 720 D CA 1.016 55.032 54.000 0.027 0.000 0.867 720 D CB 0.043 40.853 40.800 0.018 0.000 0.929 720 D HN 0.361 nan 8.370 nan 0.000 0.492 721 E N -0.034 120.190 120.200 0.040 0.000 2.489 721 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 721 E C 1.947 178.566 176.600 0.031 0.000 1.057 721 E CA -0.149 56.277 56.400 0.042 0.000 0.866 721 E CB 0.581 30.313 29.700 0.053 0.000 0.916 721 E HN 0.077 nan 8.360 nan 0.000 0.500 722 V N 1.634 121.550 119.914 0.003 0.000 2.295 722 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 722 V C -0.747 175.259 176.094 -0.147 0.000 1.049 722 V CA 1.918 64.153 62.300 -0.108 0.000 1.024 722 V CB -1.226 30.423 31.823 -0.290 0.000 0.648 722 V HN 0.197 nan 8.190 nan 0.000 0.447 723 P HA -0.185 nan 4.420 nan 0.000 0.215 723 P C 1.742 179.021 177.300 -0.035 0.000 1.153 723 P CA 1.319 64.438 63.100 0.032 0.000 0.853 723 P CB 0.015 31.855 31.700 0.234 0.000 0.788 724 Q N -0.405 119.399 119.800 0.007 0.000 2.167 724 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 724 Q C 2.138 178.139 176.000 0.002 0.000 0.970 724 Q CA 2.000 57.813 55.803 0.016 0.000 0.855 724 Q CB -1.443 27.314 28.738 0.032 0.000 0.911 724 Q HN 0.161 nan 8.270 nan 0.000 0.438 725 G N -0.236 108.559 108.800 -0.009 0.000 2.408 725 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 725 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 725 G C 1.325 176.234 174.900 0.014 0.000 1.150 725 G CA 0.504 45.620 45.100 0.028 0.000 0.776 725 G HN 0.255 nan 8.290 nan 0.000 0.542 726 Q N -0.326 119.368 119.800 -0.176 0.000 2.079 726 Q HA -0.004 4.335 4.340 -0.001 0.000 0.200 726 Q C 2.599 178.587 176.000 -0.020 0.000 0.974 726 Q CA 0.688 56.314 55.803 -0.295 0.000 0.840 726 Q CB -0.648 27.273 28.738 -1.362 0.000 0.898 726 Q HN 0.447 nan 8.270 nan 0.000 0.430 727 L N 0.635 121.813 121.223 -0.076 0.000 2.042 727 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 727 L C 2.101 179.057 176.870 0.142 0.000 1.076 727 L CA 2.362 57.231 54.840 0.048 0.000 0.749 727 L CB -1.102 40.983 42.059 0.042 0.000 0.893 727 L HN 0.235 nan 8.230 nan 0.000 0.432 728 G N -1.563 107.310 108.800 0.122 0.000 2.418 728 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.217 728 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.217 728 G C 1.574 176.581 174.900 0.179 0.000 1.158 728 G CA 0.819 45.997 45.100 0.130 0.000 0.771 728 G HN 0.458 nan 8.290 nan 0.000 0.545 729 F N 0.249 120.260 119.950 0.103 0.000 2.146 729 F HA 0.025 4.551 4.527 -0.002 0.000 0.298 729 F C 2.443 178.313 175.800 0.117 0.000 1.096 729 F CA 0.995 59.051 58.000 0.093 0.000 1.275 729 F CB -0.099 38.928 39.000 0.044 0.000 1.008 729 F HN 0.158 nan 8.300 nan 0.000 0.480 730 Y N 0.669 121.044 120.300 0.125 0.000 2.181 730 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 730 Y C 2.436 178.341 175.900 0.008 0.000 1.146 730 Y CA 1.760 59.909 58.100 0.083 0.000 1.164 730 Y CB -0.935 37.629 38.460 0.173 0.000 0.982 730 Y HN 0.083 nan 8.280 nan 0.000 0.515 731 N N -0.573 118.239 118.700 0.188 0.000 2.216 731 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 731 N C 1.821 177.366 175.510 0.059 0.000 1.017 731 N CA 1.309 54.426 53.050 0.112 0.000 0.861 731 N CB -0.359 38.187 38.487 0.099 0.000 0.986 731 N HN 0.350 nan 8.380 nan 0.000 0.428 732 A N -0.301 122.534 122.820 0.026 0.000 2.095 732 A HA 0.210 4.530 4.320 -0.001 0.000 0.212 732 A C 1.985 179.605 177.584 0.061 0.000 1.162 732 A CA 0.518 52.589 52.037 0.057 0.000 0.753 732 A CB 0.343 19.388 19.000 0.076 0.000 0.840 732 A HN 0.087 nan 8.150 nan 0.000 0.468 733 V N -1.869 117.896 119.914 -0.248 0.000 3.278 733 V HA 0.196 4.315 4.120 -0.001 0.000 0.215 733 V C 2.660 178.431 176.094 -0.539 0.000 1.287 733 V CA 0.737 62.742 62.300 -0.492 0.000 1.302 733 V CB -0.850 30.270 31.823 -1.171 0.000 1.228 733 V HN 0.371 nan 8.190 nan 0.000 0.523 734 A N 0.770 123.233 122.820 -0.594 0.000 1.851 734 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 734 A C 2.123 179.682 177.584 -0.041 0.000 1.195 734 A CA 2.031 53.887 52.037 -0.302 0.000 0.622 734 A CB -0.617 18.221 19.000 -0.270 0.000 0.831 734 A HN 0.378 nan 8.150 nan 0.000 0.444 735 I N 0.175 120.778 120.570 0.055 0.000 2.163 735 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 735 I C -0.425 175.737 176.117 0.074 0.000 1.085 735 I CA 1.707 63.088 61.300 0.136 0.000 1.347 735 I CB -2.364 35.725 38.000 0.149 0.000 1.044 735 I HN 0.187 nan 8.210 nan 0.000 0.408 736 P HA -0.112 nan 4.420 nan 0.000 0.217 736 P C 2.179 179.491 177.300 0.020 0.000 1.150 736 P CA 1.153 64.281 63.100 0.047 0.000 0.832 736 P CB -0.099 31.654 31.700 0.087 0.000 0.787 737 C N -1.310 117.954 119.300 -0.060 0.000 2.442 737 C HA -0.186 4.273 4.460 -0.001 0.000 0.279 737 C C 2.439 177.270 174.990 -0.264 0.000 1.237 737 C CA 0.941 59.841 59.018 -0.196 0.000 1.722 737 C CB -1.950 25.421 27.740 -0.615 0.000 2.056 737 C HN 0.171 nan 8.230 nan 0.000 0.469 738 Y N 0.952 121.226 120.300 -0.043 0.000 2.439 738 Y HA -0.066 4.484 4.550 -0.001 0.000 0.292 738 Y C 2.806 178.675 175.900 -0.050 0.000 1.130 738 Y CA 1.600 59.669 58.100 -0.051 0.000 1.254 738 Y CB -0.600 37.828 38.460 -0.053 0.000 1.000 738 Y HN 0.340 nan 8.280 nan 0.000 0.554 739 T N -1.025 113.573 114.554 0.073 0.000 2.737 739 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 739 T C 1.920 176.593 174.700 -0.045 0.000 1.038 739 T CA 1.971 64.084 62.100 0.022 0.000 1.144 739 T CB -0.443 68.439 68.868 0.024 0.000 0.866 739 T HN 0.327 nan 8.240 nan 0.000 0.434 740 T N 2.312 116.831 114.554 -0.058 0.000 2.821 740 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 740 T C 1.892 176.516 174.700 -0.127 0.000 1.046 740 T CA 0.618 62.650 62.100 -0.115 0.000 1.139 740 T CB -0.406 68.416 68.868 -0.077 0.000 0.871 740 T HN 0.085 nan 8.240 nan 0.000 0.454 741 L N 1.191 122.373 121.223 -0.069 0.000 2.046 741 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 741 L C 2.462 179.307 176.870 -0.043 0.000 1.077 741 L CA 1.761 56.578 54.840 -0.039 0.000 0.747 741 L CB -1.049 41.010 42.059 -0.001 0.000 0.896 741 L HN 0.168 nan 8.230 nan 0.000 0.432 742 T N -0.978 113.550 114.554 -0.042 0.000 2.867 742 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 742 T C 1.800 176.435 174.700 -0.109 0.000 1.057 742 T CA 1.492 63.562 62.100 -0.051 0.000 1.136 742 T CB -0.115 68.734 68.868 -0.032 0.000 0.874 742 T HN 0.480 nan 8.240 nan 0.000 0.466 743 Q N 0.156 119.821 119.800 -0.225 0.000 2.079 743 Q HA 0.050 4.390 4.340 -0.001 0.000 0.200 743 Q C 2.226 177.974 176.000 -0.421 0.000 0.974 743 Q CA 1.145 56.677 55.803 -0.451 0.000 0.840 743 Q CB -0.219 27.971 28.738 -0.914 0.000 0.898 743 Q HN 0.517 nan 8.270 nan 0.000 0.430 744 I N -0.087 120.306 120.570 -0.296 0.000 2.406 744 I HA -0.104 4.066 4.170 -0.001 0.000 0.249 744 I C 0.578 176.694 176.117 -0.002 0.000 1.122 744 I CA 0.724 61.965 61.300 -0.097 0.000 1.431 744 I CB 0.362 38.333 38.000 -0.047 0.000 1.087 744 I HN 0.063 nan 8.210 nan 0.000 0.424 745 L N 1.264 122.488 121.223 0.002 0.000 2.433 745 L HA 0.281 4.620 4.340 -0.001 0.000 0.256 745 L C -1.889 175.003 176.870 0.038 0.000 1.063 745 L CA -1.433 53.438 54.840 0.051 0.000 0.922 745 L CB 1.052 43.173 42.059 0.103 0.000 1.238 745 L HN -0.180 nan 8.230 nan 0.000 0.466 746 P HA -0.154 nan 4.420 nan 0.000 0.218 746 P C -1.355 175.970 177.300 0.043 0.000 1.154 746 P CA 1.418 64.535 63.100 0.029 0.000 0.872 746 P CB -0.574 31.149 31.700 0.039 0.000 0.790 747 P HA -0.115 nan 4.420 nan 0.000 0.223 747 P C 1.125 178.509 177.300 0.140 0.000 1.144 747 P CA 1.633 64.811 63.100 0.130 0.000 0.783 747 P CB -0.880 30.916 31.700 0.160 0.000 0.771 748 T N -4.228 110.353 114.554 0.045 0.000 3.194 748 T HA 0.034 4.383 4.350 -0.001 0.000 0.251 748 T C 1.564 176.091 174.700 -0.288 0.000 1.132 748 T CA 0.019 62.017 62.100 -0.169 0.000 1.028 748 T CB -0.633 68.204 68.868 -0.052 0.000 0.976 748 T HN 0.161 nan 8.240 nan 0.000 0.535 749 E N 2.045 122.162 120.200 -0.139 0.000 2.147 749 E HA -0.133 4.216 4.350 -0.001 0.000 0.199 749 E C -0.815 175.681 176.600 -0.175 0.000 1.005 749 E CA 1.283 57.616 56.400 -0.112 0.000 0.810 749 E CB -0.756 28.920 29.700 -0.040 0.000 0.736 749 E HN 0.451 nan 8.360 nan 0.000 0.460 750 P HA -0.154 nan 4.420 nan 0.000 0.219 750 P C 1.055 178.178 177.300 -0.295 0.000 1.146 750 P CA 1.056 64.030 63.100 -0.211 0.000 0.808 750 P CB -0.002 31.631 31.700 -0.111 0.000 0.779 751 L N -1.697 119.225 121.223 -0.502 0.000 2.056 751 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 751 L C 2.302 178.898 176.870 -0.457 0.000 1.078 751 L CA 0.944 55.479 54.840 -0.508 0.000 0.749 751 L CB -1.011 40.718 42.059 -0.550 0.000 0.901 751 L HN 0.016 nan 8.230 nan 0.000 0.433 752 L N 0.361 121.435 121.223 -0.249 0.000 2.046 752 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 752 L C 2.547 179.376 176.870 -0.068 0.000 1.077 752 L CA 1.823 56.608 54.840 -0.091 0.000 0.747 752 L CB -0.645 41.418 42.059 0.006 0.000 0.896 752 L HN 0.136 nan 8.230 nan 0.000 0.432 753 K N -0.645 119.711 120.400 -0.074 0.000 2.057 753 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 753 K C 1.970 178.554 176.600 -0.027 0.000 1.049 753 K CA 1.411 57.677 56.287 -0.035 0.000 0.931 753 K CB -0.246 32.236 32.500 -0.030 0.000 0.714 753 K HN 0.458 nan 8.250 nan 0.000 0.440 754 A N 0.771 123.558 122.820 -0.054 0.000 1.933 754 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 754 A C 2.451 180.052 177.584 0.029 0.000 1.175 754 A CA 1.617 53.645 52.037 -0.015 0.000 0.628 754 A CB -1.193 17.795 19.000 -0.020 0.000 0.814 754 A HN 0.646 nan 8.150 nan 0.000 0.444 755 C N -0.375 118.912 119.300 -0.021 0.000 2.429 755 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 755 C C 2.859 177.986 174.990 0.227 0.000 1.262 755 C CA 1.284 60.380 59.018 0.130 0.000 1.733 755 C CB -1.328 26.433 27.740 0.034 0.000 2.010 755 C HN 0.644 nan 8.230 nan 0.000 0.483 756 R N 0.439 121.010 120.500 0.119 0.000 2.096 756 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 756 R C 1.800 178.127 176.300 0.046 0.000 1.127 756 R CA 1.968 58.125 56.100 0.095 0.000 0.968 756 R CB -0.407 29.924 30.300 0.051 0.000 0.861 756 R HN 0.588 nan 8.270 nan 0.000 0.440 757 D N 0.163 120.579 120.400 0.026 0.000 2.117 757 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 757 D C 1.482 177.739 176.300 -0.071 0.000 0.987 757 D CA 1.024 55.006 54.000 -0.029 0.000 0.829 757 D CB -0.315 40.474 40.800 -0.019 0.000 0.961 757 D HN 0.152 nan 8.370 nan 0.000 0.460 758 N N 0.504 119.229 118.700 0.041 0.000 2.244 758 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 758 N C 1.888 177.294 175.510 -0.175 0.000 1.016 758 N CA 0.160 53.224 53.050 0.023 0.000 0.866 758 N CB -0.211 38.514 38.487 0.396 0.000 0.980 758 N HN 0.168 nan 8.380 nan 0.000 0.430 759 L N 1.253 122.405 121.223 -0.119 0.000 2.017 759 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 759 L C 2.009 178.781 176.870 -0.164 0.000 1.073 759 L CA 1.655 56.358 54.840 -0.228 0.000 0.745 759 L CB -0.968 41.094 42.059 0.005 0.000 0.894 759 L HN -0.033 nan 8.230 nan 0.000 0.432 760 S N -0.605 115.001 115.700 -0.156 0.000 2.383 760 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 760 S C 1.854 176.261 174.600 -0.322 0.000 1.030 760 S CA 1.101 59.192 58.200 -0.181 0.000 1.002 760 S CB -0.306 62.801 63.200 -0.155 0.000 0.829 760 S HN 0.540 nan 8.310 nan 0.000 0.467 761 Q N 0.009 119.476 119.800 -0.554 0.000 2.079 761 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 761 Q C 1.826 177.294 176.000 -0.886 0.000 0.974 761 Q CA 1.214 56.394 55.803 -1.039 0.000 0.840 761 Q CB -0.454 27.053 28.738 -2.052 0.000 0.898 761 Q HN 0.709 nan 8.270 nan 0.000 0.430 762 W N 1.464 122.459 121.300 -0.509 0.000 2.402 762 W HA -0.118 4.542 4.660 -0.001 0.000 0.286 762 W C 2.096 178.511 176.519 -0.173 0.000 1.221 762 W CA 0.689 57.890 57.345 -0.239 0.000 1.257 762 W CB 0.070 29.405 29.460 -0.209 0.000 1.120 762 W HN 0.276 nan 8.180 nan 0.000 0.551 763 E N 0.287 120.488 120.200 0.001 0.000 2.150 763 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 763 E C 1.885 178.458 176.600 -0.046 0.000 0.985 763 E CA 1.043 57.439 56.400 -0.007 0.000 0.814 763 E CB -0.185 29.494 29.700 -0.035 0.000 0.752 763 E HN 0.309 nan 8.360 nan 0.000 0.466 764 K N 0.428 120.747 120.400 -0.135 0.000 2.097 764 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 764 K C 2.155 178.709 176.600 -0.077 0.000 1.050 764 K CA 0.966 57.171 56.287 -0.136 0.000 0.938 764 K CB -0.008 32.352 32.500 -0.233 0.000 0.718 764 K HN -0.024 nan 8.250 nan 0.000 0.442 765 V N 1.799 121.676 119.914 -0.061 0.000 2.295 765 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 765 V C 2.142 178.282 176.094 0.077 0.000 1.049 765 V CA 1.658 63.983 62.300 0.041 0.000 1.024 765 V CB -0.399 31.518 31.823 0.156 0.000 0.648 765 V HN 0.279 nan 8.190 nan 0.000 0.447 766 I N -0.425 120.200 120.570 0.091 0.000 2.361 766 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 766 I C 2.466 178.606 176.117 0.039 0.000 1.133 766 I CA 1.445 62.790 61.300 0.075 0.000 1.413 766 I CB -0.351 37.693 38.000 0.074 0.000 1.073 766 I HN 0.207 nan 8.210 nan 0.000 0.424 767 R N 0.842 121.353 120.500 0.017 0.000 2.323 767 R HA 0.081 4.420 4.340 -0.001 0.000 0.198 767 R C 1.239 177.541 176.300 0.004 0.000 0.988 767 R CA 0.660 56.762 56.100 0.004 0.000 1.041 767 R CB -0.013 30.279 30.300 -0.013 0.000 0.926 767 R HN 0.504 nan 8.270 nan 0.000 0.476 768 G N 1.670 110.477 108.800 0.013 0.000 2.147 768 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 768 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 768 G C 0.224 175.125 174.900 0.002 0.000 1.005 768 G CA 0.174 45.282 45.100 0.013 0.000 0.713 768 G HN 0.474 nan 8.290 nan 0.000 0.515 769 E N -0.193 120.000 120.200 -0.012 0.000 2.451 769 E HA 0.164 4.513 4.350 -0.001 0.000 0.194 769 E C 1.053 177.638 176.600 -0.024 0.000 1.027 769 E CA -0.103 56.282 56.400 -0.025 0.000 0.914 769 E CB 0.537 30.209 29.700 -0.047 0.000 1.054 769 E HN 0.794 nan 8.360 nan 0.000 0.461 770 E N 0.000 120.199 120.200 -0.002 0.000 2.725 770 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 770 E CA 0.000 56.414 56.400 0.023 0.000 0.976 770 E CB 0.000 29.731 29.700 0.052 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440