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 2our_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 GLMMTACALC 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 0.000 175.300 175.328 -0.046 0.000 0.993 447 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 447 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 448 M N 1.827 121.578 119.600 0.252 0.000 2.288 448 M HA 0.503 4.982 4.480 -0.002 0.000 0.334 448 M C 0.200 176.490 176.300 -0.017 0.000 1.150 448 M CA -0.167 55.184 55.300 0.084 0.000 1.118 448 M CB 1.280 33.908 32.600 0.046 0.000 1.501 448 M HN 0.222 nan 8.290 nan 0.000 0.462 449 S N 1.722 117.400 115.700 -0.036 0.000 2.580 449 S HA 0.541 5.009 4.470 -0.002 0.000 0.274 449 S C -0.175 174.386 174.600 -0.064 0.000 1.329 449 S CA -0.521 57.653 58.200 -0.043 0.000 1.036 449 S CB 0.379 63.556 63.200 -0.040 0.000 0.919 449 S HN 0.383 nan 8.310 nan 0.000 0.515 450 I N 1.937 122.481 120.570 -0.043 0.000 2.530 450 I HA 0.327 4.495 4.170 -0.002 0.000 0.297 450 I C 0.493 176.632 176.117 0.037 0.000 1.011 450 I CA -0.659 60.631 61.300 -0.017 0.000 1.107 450 I CB 1.172 39.162 38.000 -0.017 0.000 1.285 450 I HN 0.827 nan 8.210 nan 0.000 0.436 451 C N 2.463 121.818 119.300 0.092 0.000 2.705 451 C HA 0.635 5.094 4.460 -0.002 0.000 0.382 451 C C 1.099 176.180 174.990 0.151 0.000 1.322 451 C CA -0.441 58.635 59.018 0.097 0.000 2.290 451 C CB -0.419 27.396 27.740 0.126 0.000 2.650 451 C HN 0.935 nan 8.230 nan 0.000 0.695 452 T N -0.219 114.401 114.554 0.110 0.000 2.874 452 T HA 0.402 4.751 4.350 -0.002 0.000 0.281 452 T C 1.134 175.907 174.700 0.121 0.000 0.994 452 T CA 0.107 62.265 62.100 0.096 0.000 1.015 452 T CB 1.098 69.976 68.868 0.017 0.000 1.028 452 T HN 1.250 nan 8.240 nan 0.000 0.523 453 S N 0.601 116.329 115.700 0.046 0.000 2.382 453 S HA -0.167 4.302 4.470 -0.002 0.000 0.228 453 S C 1.615 175.904 174.600 -0.519 0.000 1.027 453 S CA 1.106 59.170 58.200 -0.226 0.000 0.991 453 S CB -0.751 62.385 63.200 -0.105 0.000 0.823 453 S HN 0.798 nan 8.310 nan 0.000 0.469 454 E N 1.706 121.754 120.200 -0.253 0.000 2.110 454 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 454 E C 2.127 178.605 176.600 -0.203 0.000 0.988 454 E CA 1.541 57.806 56.400 -0.225 0.000 0.804 454 E CB -0.293 29.333 29.700 -0.123 0.000 0.745 454 E HN 0.739 nan 8.360 nan 0.000 0.458 455 E N 0.089 120.214 120.200 -0.125 0.000 2.028 455 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 455 E C 2.063 178.669 176.600 0.009 0.000 0.988 455 E CA 1.319 57.692 56.400 -0.046 0.000 0.799 455 E CB -0.367 29.333 29.700 0.000 0.000 0.755 455 E HN 0.537 nan 8.360 nan 0.000 0.447 456 W N 1.265 122.551 121.300 -0.024 0.000 2.418 456 W HA -0.103 4.556 4.660 -0.002 0.000 0.292 456 W C 1.414 177.936 176.519 0.005 0.000 1.213 456 W CA 0.562 57.896 57.345 -0.018 0.000 1.283 456 W CB -0.544 28.891 29.460 -0.042 0.000 1.119 456 W HN 0.057 nan 8.180 nan 0.000 0.542 457 Q N 0.874 120.283 119.800 -0.651 0.000 2.167 457 Q HA -0.038 4.300 4.340 -0.002 0.000 0.202 457 Q C 2.726 178.614 176.000 -0.187 0.000 0.970 457 Q CA 1.722 57.165 55.803 -0.601 0.000 0.855 457 Q CB -0.623 27.594 28.738 -0.869 0.000 0.911 457 Q HN 0.452 nan 8.270 nan 0.000 0.438 458 G N 1.137 109.854 108.800 -0.139 0.000 2.408 458 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 458 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 458 G C 1.381 176.315 174.900 0.057 0.000 1.150 458 G CA 0.357 45.436 45.100 -0.035 0.000 0.776 458 G HN 0.238 nan 8.290 nan 0.000 0.542 459 L N 0.572 121.844 121.223 0.083 0.000 2.131 459 L HA 0.125 4.463 4.340 -0.002 0.000 0.210 459 L C 2.696 179.683 176.870 0.195 0.000 1.092 459 L CA 1.409 56.332 54.840 0.139 0.000 0.759 459 L CB -0.372 41.770 42.059 0.138 0.000 0.903 459 L HN 0.227 nan 8.230 nan 0.000 0.435 460 M N -1.323 118.386 119.600 0.180 0.000 2.279 460 M HA -0.173 4.306 4.480 -0.002 0.000 0.264 460 M C 1.386 177.786 176.300 0.167 0.000 1.062 460 M CA 1.185 56.600 55.300 0.192 0.000 1.099 460 M CB -0.243 32.472 32.600 0.192 0.000 1.394 460 M HN 0.286 nan 8.290 nan 0.000 0.426 461 Q N -0.685 119.200 119.800 0.143 0.000 2.360 461 Q HA 0.184 4.523 4.340 -0.002 0.000 0.202 461 Q C -0.084 176.001 176.000 0.141 0.000 0.915 461 Q CA 0.145 56.016 55.803 0.114 0.000 0.943 461 Q CB -0.180 28.598 28.738 0.066 0.000 1.064 461 Q HN 0.373 nan 8.270 nan 0.000 0.511 462 F N 1.572 121.555 119.950 0.055 0.000 2.429 462 F HA 0.198 4.723 4.527 -0.002 0.000 0.348 462 F C -0.126 175.707 175.800 0.056 0.000 1.109 462 F CA 0.342 58.371 58.000 0.049 0.000 1.232 462 F CB 0.968 40.004 39.000 0.060 0.000 1.157 462 F HN -0.298 nan 8.300 nan 0.000 0.564 463 T N 7.562 121.617 114.554 -0.831 0.000 2.879 463 T HA 0.299 4.648 4.350 -0.002 0.000 0.290 463 T C -1.054 173.070 174.700 -0.961 0.000 0.993 463 T CA -0.556 61.207 62.100 -0.562 0.000 0.975 463 T CB 1.263 69.961 68.868 -0.283 0.000 0.981 463 T HN 0.585 nan 8.240 nan 0.000 0.439 464 L N 5.765 126.658 121.223 -0.550 0.000 2.455 464 L HA 0.364 4.703 4.340 -0.002 0.000 0.272 464 L C -2.198 174.451 176.870 -0.368 0.000 1.174 464 L CA -1.206 53.370 54.840 -0.441 0.000 0.869 464 L CB -0.037 41.731 42.059 -0.485 0.000 1.130 464 L HN 0.371 nan 8.230 nan 0.000 0.474 465 P HA -0.000 nan 4.420 nan 0.000 0.266 465 P C 0.922 178.102 177.300 -0.199 0.000 1.195 465 P CA -0.285 62.689 63.100 -0.210 0.000 0.768 465 P CB 0.661 32.271 31.700 -0.150 0.000 0.838 466 V N 3.263 123.093 119.914 -0.140 0.000 2.324 466 V HA -0.281 3.838 4.120 -0.002 0.000 0.250 466 V C 2.471 178.499 176.094 -0.111 0.000 1.060 466 V CA 2.089 64.322 62.300 -0.112 0.000 1.042 466 V CB -0.854 30.928 31.823 -0.069 0.000 0.650 466 V HN 0.632 nan 8.190 nan 0.000 0.450 467 R N -0.375 120.067 120.500 -0.096 0.000 2.096 467 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 467 R C 2.183 178.406 176.300 -0.128 0.000 1.127 467 R CA 1.524 57.579 56.100 -0.075 0.000 0.968 467 R CB -0.201 30.080 30.300 -0.032 0.000 0.861 467 R HN 0.470 nan 8.270 nan 0.000 0.440 468 L N -0.423 120.670 121.223 -0.216 0.000 2.217 468 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 468 L C 2.454 179.088 176.870 -0.393 0.000 1.107 468 L CA 0.448 55.081 54.840 -0.346 0.000 0.783 468 L CB -0.275 41.514 42.059 -0.450 0.000 0.919 468 L HN 0.370 nan 8.230 nan 0.000 0.442 469 C N 0.030 119.134 119.300 -0.326 0.000 2.422 469 C HA -0.176 4.283 4.460 -0.002 0.000 0.279 469 C C 2.888 177.793 174.990 -0.142 0.000 1.305 469 C CA 0.998 59.852 59.018 -0.274 0.000 1.757 469 C CB -0.607 27.038 27.740 -0.158 0.000 1.962 469 C HN 0.462 nan 8.230 nan 0.000 0.499 470 K N 0.901 121.223 120.400 -0.130 0.000 2.021 470 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 470 K C 1.925 178.460 176.600 -0.109 0.000 1.047 470 K CA 1.146 57.387 56.287 -0.077 0.000 0.943 470 K CB -0.178 32.298 32.500 -0.041 0.000 0.725 470 K HN 0.479 nan 8.250 nan 0.000 0.439 471 E N 0.801 120.904 120.200 -0.162 0.000 2.153 471 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 471 E C 1.966 178.264 176.600 -0.505 0.000 0.988 471 E CA 0.946 57.236 56.400 -0.183 0.000 0.811 471 E CB -0.105 29.576 29.700 -0.033 0.000 0.746 471 E HN 0.373 nan 8.360 nan 0.000 0.466 472 I N 1.370 121.464 120.570 -0.793 0.000 2.567 472 I HA -0.215 3.954 4.170 -0.002 0.000 0.257 472 I C 1.525 177.565 176.117 -0.127 0.000 1.184 472 I CA 1.003 61.753 61.300 -0.916 0.000 1.451 472 I CB 0.158 37.771 38.000 -0.645 0.000 1.089 472 I HN 0.004 nan 8.210 nan 0.000 0.441 473 E N 0.475 120.634 120.200 -0.070 0.000 2.427 473 E HA 0.034 4.383 4.350 -0.002 0.000 0.196 473 E C 0.543 177.081 176.600 -0.103 0.000 1.028 473 E CA 0.232 56.614 56.400 -0.029 0.000 0.864 473 E CB 0.040 29.711 29.700 -0.048 0.000 0.813 473 E HN 0.334 nan 8.360 nan 0.000 0.514 474 L N 0.675 121.878 121.223 -0.034 0.000 2.371 474 L HA 0.145 4.484 4.340 -0.002 0.000 0.272 474 L C 1.495 178.421 176.870 0.094 0.000 1.124 474 L CA 0.141 54.993 54.840 0.020 0.000 0.816 474 L CB -0.055 42.035 42.059 0.051 0.000 1.129 474 L HN -0.010 nan 8.230 nan 0.000 0.448 475 F N 1.674 121.735 119.950 0.186 0.000 2.171 475 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 475 F C 2.437 178.386 175.800 0.247 0.000 1.090 475 F CA 1.380 59.498 58.000 0.197 0.000 1.293 475 F CB -0.186 38.894 39.000 0.132 0.000 1.013 475 F HN 0.684 nan 8.300 nan 0.000 0.486 476 H N -1.083 118.217 119.070 0.383 0.000 2.556 476 H HA -0.072 4.483 4.556 -0.002 0.000 0.268 476 H C 0.612 176.084 175.328 0.241 0.000 0.996 476 H CA -0.251 55.954 56.048 0.262 0.000 1.157 476 H CB -1.235 28.639 29.762 0.187 0.000 1.355 476 H HN 0.185 nan 8.280 nan 0.000 0.597 477 F N 3.570 123.298 119.950 -0.370 0.000 2.623 477 F HA 0.013 4.539 4.527 -0.002 0.000 0.386 477 F C -0.011 175.659 175.800 -0.217 0.000 1.068 477 F CA -0.063 57.722 58.000 -0.358 0.000 1.265 477 F CB 0.371 39.127 39.000 -0.407 0.000 1.026 477 F HN 0.149 nan 8.300 nan 0.000 0.568 478 D N 6.450 126.343 120.400 -0.844 0.000 2.381 478 D HA 0.171 4.810 4.640 -0.002 0.000 0.235 478 D C 0.956 176.728 176.300 -0.879 0.000 1.068 478 D CA -0.457 53.164 54.000 -0.632 0.000 0.832 478 D CB 0.557 41.175 40.800 -0.304 0.000 1.101 478 D HN 0.532 nan 8.370 nan 0.000 0.515 479 I N 1.315 121.522 120.570 -0.605 0.000 3.111 479 I HA 0.190 4.359 4.170 -0.002 0.000 0.272 479 I C 1.784 177.994 176.117 0.155 0.000 1.268 479 I CA 0.244 61.436 61.300 -0.179 0.000 1.467 479 I CB -0.207 37.648 38.000 -0.241 0.000 1.087 479 I HN 0.387 nan 8.210 nan 0.000 0.467 480 G N 3.450 112.209 108.800 -0.068 0.000 2.624 480 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.221 480 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.221 480 G C -0.244 174.637 174.900 -0.032 0.000 1.169 480 G CA 1.397 46.521 45.100 0.041 0.000 0.771 480 G HN 0.510 nan 8.290 nan 0.000 0.598 481 P HA 0.147 nan 4.420 nan 0.000 0.253 481 P C -0.365 176.454 177.300 -0.803 0.000 1.281 481 P CA 0.275 62.977 63.100 -0.664 0.000 0.792 481 P CB -0.283 30.930 31.700 -0.812 0.000 1.193 482 F N -0.748 119.236 119.950 0.057 0.000 2.818 482 F HA 0.341 4.867 4.527 -0.002 0.000 0.369 482 F C 1.797 177.356 175.800 -0.403 0.000 1.327 482 F CA -0.654 57.330 58.000 -0.027 0.000 1.211 482 F CB 0.107 39.187 39.000 0.133 0.000 1.036 482 F HN -0.157 nan 8.300 nan 0.000 0.510 483 E N 2.177 121.965 120.200 -0.686 0.000 2.065 483 E HA -0.310 4.039 4.350 -0.002 0.000 0.201 483 E C 2.204 178.180 176.600 -1.040 0.000 1.016 483 E CA 2.249 57.632 56.400 -1.695 0.000 0.818 483 E CB -0.041 28.953 29.700 -1.177 0.000 0.749 483 E HN 0.558 nan 8.360 nan 0.000 0.453 484 N N 0.326 118.750 118.700 -0.459 0.000 2.364 484 N HA -0.205 4.534 4.740 -0.002 0.000 0.183 484 N C 1.511 176.905 175.510 -0.192 0.000 1.022 484 N CA 1.437 54.345 53.050 -0.237 0.000 0.883 484 N CB -0.259 38.167 38.487 -0.102 0.000 0.965 484 N HN 0.374 nan 8.380 nan 0.000 0.438 485 M N -1.504 117.994 119.600 -0.170 0.000 2.495 485 M HA 0.136 4.615 4.480 -0.002 0.000 0.237 485 M C 0.870 177.133 176.300 -0.062 0.000 1.131 485 M CA -0.158 55.025 55.300 -0.195 0.000 1.032 485 M CB -0.028 32.646 32.600 0.123 0.000 1.513 485 M HN 0.009 nan 8.290 nan 0.000 0.488 486 W N 1.440 122.728 121.300 -0.021 0.000 2.318 486 W HA -0.087 4.572 4.660 -0.002 0.000 0.313 486 W C -0.677 175.879 176.519 0.062 0.000 1.221 486 W CA 1.321 58.667 57.345 0.001 0.000 1.266 486 W CB -2.566 26.883 29.460 -0.018 0.000 1.150 486 W HN 0.181 nan 8.180 nan 0.000 0.496 487 P HA -0.094 nan 4.420 nan 0.000 0.216 487 P C 1.916 179.290 177.300 0.123 0.000 1.153 487 P CA 2.831 66.147 63.100 0.361 0.000 0.848 487 P CB -0.484 31.349 31.700 0.223 0.000 0.787 488 G N -0.453 108.186 108.800 -0.267 0.000 2.432 488 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 488 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 488 G C 1.542 176.449 174.900 0.012 0.000 1.135 488 G CA 0.389 45.240 45.100 -0.415 0.000 0.767 488 G HN 0.227 nan 8.290 nan 0.000 0.550 489 I N -0.497 120.087 120.570 0.024 0.000 2.286 489 I HA -0.106 4.063 4.170 -0.002 0.000 0.248 489 I C 2.361 178.554 176.117 0.127 0.000 1.115 489 I CA 0.821 62.197 61.300 0.126 0.000 1.392 489 I CB -0.164 37.928 38.000 0.153 0.000 1.065 489 I HN 0.189 nan 8.210 nan 0.000 0.418 490 F N 0.955 120.919 119.950 0.025 0.000 2.146 490 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 490 F C 2.315 178.116 175.800 0.002 0.000 1.096 490 F CA 1.380 59.385 58.000 0.009 0.000 1.275 490 F CB -0.357 38.673 39.000 0.050 0.000 1.008 490 F HN -0.241 nan 8.300 nan 0.000 0.480 491 V N -0.254 119.665 119.914 0.008 0.000 2.287 491 V HA -0.344 3.774 4.120 -0.002 0.000 0.248 491 V C 2.122 178.003 176.094 -0.355 0.000 1.053 491 V CA 2.293 64.472 62.300 -0.201 0.000 1.027 491 V CB -1.164 30.603 31.823 -0.093 0.000 0.646 491 V HN 0.536 nan 8.190 nan 0.000 0.447 492 Y N 0.302 120.463 120.300 -0.231 0.000 2.128 492 Y HA -0.296 4.253 4.550 -0.002 0.000 0.284 492 Y C 2.502 178.247 175.900 -0.259 0.000 1.154 492 Y CA 2.107 60.106 58.100 -0.169 0.000 1.149 492 Y CB -0.254 38.164 38.460 -0.070 0.000 0.976 492 Y HN 0.164 nan 8.280 nan 0.000 0.505 493 M N -1.367 118.007 119.600 -0.376 0.000 2.159 493 M HA -0.220 4.259 4.480 -0.002 0.000 0.263 493 M C 1.992 178.055 176.300 -0.394 0.000 1.063 493 M CA 1.505 56.364 55.300 -0.735 0.000 1.110 493 M CB -0.541 31.515 32.600 -0.906 0.000 1.374 493 M HN 0.170 nan 8.290 nan 0.000 0.411 494 V N -0.364 119.293 119.914 -0.428 0.000 2.358 494 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 494 V C 2.045 178.129 176.094 -0.016 0.000 1.047 494 V CA 1.888 64.058 62.300 -0.216 0.000 1.035 494 V CB -1.011 30.673 31.823 -0.231 0.000 0.658 494 V HN 0.496 nan 8.190 nan 0.000 0.452 495 H N -0.541 118.425 119.070 -0.172 0.000 2.353 495 H HA -0.112 4.443 4.556 -0.002 0.000 0.300 495 H C 2.613 177.830 175.328 -0.185 0.000 1.090 495 H CA 1.125 57.080 56.048 -0.154 0.000 1.327 495 H CB 0.170 29.840 29.762 -0.153 0.000 1.383 495 H HN 0.205 nan 8.280 nan 0.000 0.508 496 R N 0.102 120.512 120.500 -0.149 0.000 2.073 496 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 496 R C 2.551 178.861 176.300 0.017 0.000 1.120 496 R CA 0.814 56.840 56.100 -0.124 0.000 0.967 496 R CB -0.831 29.369 30.300 -0.167 0.000 0.862 496 R HN 0.174 nan 8.270 nan 0.000 0.436 497 S N -0.416 115.355 115.700 0.120 0.000 2.395 497 S HA -0.067 4.402 4.470 -0.002 0.000 0.225 497 S C 1.704 176.387 174.600 0.138 0.000 1.027 497 S CA 1.023 59.326 58.200 0.171 0.000 0.965 497 S CB 0.070 63.396 63.200 0.209 0.000 0.812 497 S HN 0.460 nan 8.310 nan 0.000 0.482 498 C N 0.705 120.037 119.300 0.053 0.000 3.230 498 C HA 0.665 5.124 4.460 -0.002 0.000 0.300 498 C C 1.069 176.024 174.990 -0.058 0.000 1.292 498 C CA -0.306 58.705 59.018 -0.013 0.000 1.707 498 C CB -0.703 26.991 27.740 -0.077 0.000 2.181 498 C HN 0.759 nan 8.230 nan 0.000 0.655 499 G N 1.153 109.926 108.800 -0.046 0.000 2.770 499 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.686 499 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.686 499 G C 0.399 175.203 174.900 -0.159 0.000 1.180 499 G CA 0.060 45.104 45.100 -0.093 0.000 0.767 499 G HN 0.455 nan 8.290 nan 0.000 0.646 500 T N -1.722 112.667 114.554 -0.276 0.000 2.977 500 T HA 0.093 4.442 4.350 -0.002 0.000 0.271 500 T C 1.829 176.304 174.700 -0.375 0.000 1.105 500 T CA 2.118 63.852 62.100 -0.609 0.000 1.116 500 T CB 0.055 68.627 68.868 -0.493 0.000 0.878 500 T HN 0.939 nan 8.240 nan 0.000 0.509 501 S N -0.607 114.977 115.700 -0.193 0.000 2.593 501 S HA 0.223 4.692 4.470 -0.002 0.000 0.236 501 S C 1.733 176.271 174.600 -0.103 0.000 0.991 501 S CA -0.298 57.837 58.200 -0.108 0.000 0.963 501 S CB -0.242 62.909 63.200 -0.081 0.000 0.865 501 S HN 0.702 nan 8.310 nan 0.000 0.488 502 C N 1.333 120.532 119.300 -0.169 0.000 2.432 502 C HA 0.108 4.567 4.460 -0.002 0.000 0.277 502 C C 0.312 175.074 174.990 -0.381 0.000 1.249 502 C CA 0.799 59.615 59.018 -0.337 0.000 1.725 502 C CB -0.844 26.577 27.740 -0.532 0.000 2.028 502 C HN 0.394 nan 8.230 nan 0.000 0.477 503 F N 0.831 120.787 119.950 0.009 0.000 2.522 503 F HA 0.464 4.989 4.527 -0.002 0.000 0.324 503 F C 0.158 175.959 175.800 0.001 0.000 1.077 503 F CA -1.091 56.898 58.000 -0.017 0.000 0.944 503 F CB 0.603 39.571 39.000 -0.053 0.000 1.175 503 F HN 0.091 nan 8.300 nan 0.000 0.468 504 E N 2.427 122.744 120.200 0.196 0.000 2.351 504 E HA 0.027 4.376 4.350 -0.002 0.000 0.266 504 E C 0.861 177.526 176.600 0.109 0.000 1.031 504 E CA -0.164 56.298 56.400 0.104 0.000 0.911 504 E CB 0.887 30.617 29.700 0.050 0.000 0.986 504 E HN 0.549 nan 8.360 nan 0.000 0.446 505 L N 4.601 125.902 121.223 0.130 0.000 2.021 505 L HA -0.299 4.040 4.340 -0.002 0.000 0.215 505 L C 1.631 178.566 176.870 0.108 0.000 1.074 505 L CA 2.086 57.024 54.840 0.163 0.000 0.760 505 L CB -0.274 41.894 42.059 0.182 0.000 0.889 505 L HN 0.507 nan 8.230 nan 0.000 0.433 506 E N -0.136 120.097 120.200 0.055 0.000 2.058 506 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 506 E C 2.170 178.610 176.600 -0.267 0.000 0.997 506 E CA 1.746 58.101 56.400 -0.075 0.000 0.801 506 E CB -0.317 29.296 29.700 -0.145 0.000 0.746 506 E HN 0.493 nan 8.360 nan 0.000 0.450 507 K N 0.020 120.296 120.400 -0.207 0.000 2.057 507 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 507 K C 2.121 178.604 176.600 -0.194 0.000 1.049 507 K CA 0.957 57.094 56.287 -0.249 0.000 0.931 507 K CB -0.273 32.129 32.500 -0.163 0.000 0.714 507 K HN 0.044 nan 8.250 nan 0.000 0.440 508 L N 1.205 122.364 121.223 -0.106 0.000 2.046 508 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 508 L C 2.057 178.963 176.870 0.060 0.000 1.077 508 L CA 1.728 56.531 54.840 -0.061 0.000 0.747 508 L CB -0.486 41.591 42.059 0.031 0.000 0.896 508 L HN 0.183 nan 8.230 nan 0.000 0.432 509 C N -0.445 118.891 119.300 0.060 0.000 2.440 509 C HA -0.068 4.391 4.460 -0.002 0.000 0.278 509 C C 2.761 177.787 174.990 0.060 0.000 1.295 509 C CA 0.585 59.682 59.018 0.132 0.000 1.738 509 C CB -0.996 26.897 27.740 0.256 0.000 1.987 509 C HN 0.505 nan 8.230 nan 0.000 0.492 510 R N -0.138 120.246 120.500 -0.192 0.000 2.066 510 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 510 R C 2.125 178.258 176.300 -0.278 0.000 1.131 510 R CA 1.576 57.411 56.100 -0.443 0.000 0.955 510 R CB -0.707 28.925 30.300 -1.114 0.000 0.851 510 R HN 0.555 nan 8.270 nan 0.000 0.432 511 F N 1.826 121.590 119.950 -0.309 0.000 2.069 511 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 511 F C 2.101 177.899 175.800 -0.002 0.000 1.113 511 F CA 1.528 59.492 58.000 -0.061 0.000 1.214 511 F CB -0.243 38.672 39.000 -0.142 0.000 0.978 511 F HN -0.122 nan 8.300 nan 0.000 0.474 512 I N -0.357 120.284 120.570 0.119 0.000 2.179 512 I HA -0.353 3.816 4.170 -0.002 0.000 0.242 512 I C 2.287 178.346 176.117 -0.096 0.000 1.088 512 I CA 1.181 62.521 61.300 0.067 0.000 1.357 512 I CB -0.438 37.710 38.000 0.246 0.000 1.051 512 I HN 0.192 nan 8.210 nan 0.000 0.409 513 M N -0.285 119.279 119.600 -0.059 0.000 2.296 513 M HA -0.103 4.375 4.480 -0.002 0.000 0.265 513 M C 2.432 178.637 176.300 -0.157 0.000 1.064 513 M CA 1.403 56.627 55.300 -0.127 0.000 1.109 513 M CB -1.251 31.349 32.600 -0.001 0.000 1.396 513 M HN 0.101 nan 8.290 nan 0.000 0.430 514 S N 0.181 115.823 115.700 -0.097 0.000 2.414 514 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 514 S C 2.161 176.637 174.600 -0.206 0.000 1.022 514 S CA 0.619 58.765 58.200 -0.090 0.000 0.958 514 S CB -0.072 63.150 63.200 0.037 0.000 0.797 514 S HN 0.238 nan 8.310 nan 0.000 0.493 515 V N 2.260 121.990 119.914 -0.307 0.000 2.295 515 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 515 V C 2.424 178.455 176.094 -0.105 0.000 1.049 515 V CA 1.825 63.974 62.300 -0.251 0.000 1.024 515 V CB -0.501 31.155 31.823 -0.278 0.000 0.648 515 V HN 0.454 nan 8.190 nan 0.000 0.447 516 K N 0.460 120.620 120.400 -0.399 0.000 2.032 516 K HA -0.279 4.040 4.320 -0.002 0.000 0.209 516 K C 2.253 178.650 176.600 -0.339 0.000 1.048 516 K CA 2.091 57.901 56.287 -0.796 0.000 0.927 516 K CB -0.230 31.334 32.500 -1.560 0.000 0.712 516 K HN 0.345 nan 8.250 nan 0.000 0.441 517 K N 0.183 120.427 120.400 -0.259 0.000 2.280 517 K HA -0.064 4.255 4.320 -0.002 0.000 0.202 517 K C 0.928 177.482 176.600 -0.077 0.000 1.047 517 K CA 1.030 57.230 56.287 -0.145 0.000 0.942 517 K CB 0.112 32.543 32.500 -0.115 0.000 0.739 517 K HN 0.231 nan 8.250 nan 0.000 0.457 518 N N -0.166 118.486 118.700 -0.080 0.000 2.268 518 N HA -0.010 4.729 4.740 -0.002 0.000 0.204 518 N C -0.890 174.553 175.510 -0.113 0.000 1.124 518 N CA 0.161 53.156 53.050 -0.093 0.000 0.838 518 N CB 0.418 38.817 38.487 -0.147 0.000 0.994 518 N HN 0.094 nan 8.380 nan 0.000 0.489 519 Y N 1.114 121.397 120.300 -0.028 0.000 2.334 519 Y HA 0.277 4.826 4.550 -0.002 0.000 0.328 519 Y C 0.863 176.781 175.900 0.030 0.000 1.130 519 Y CA -0.541 57.578 58.100 0.031 0.000 1.163 519 Y CB 0.903 39.424 38.460 0.101 0.000 1.207 519 Y HN -0.225 nan 8.280 nan 0.000 0.471 520 R N 1.455 122.070 120.500 0.192 0.000 2.608 520 R HA 0.396 4.734 4.340 -0.002 0.000 0.255 520 R C -0.381 175.990 176.300 0.119 0.000 1.086 520 R CA -0.988 55.187 56.100 0.124 0.000 1.125 520 R CB 0.461 30.821 30.300 0.101 0.000 1.193 520 R HN 0.673 nan 8.270 nan 0.000 0.553 521 R N 1.207 121.753 120.500 0.078 0.000 3.701 521 R HA 0.154 4.492 4.340 -0.002 0.000 0.210 521 R C 0.033 176.354 176.300 0.035 0.000 1.598 521 R CA -0.161 55.974 56.100 0.059 0.000 1.427 521 R CB -0.276 30.050 30.300 0.043 0.000 1.339 521 R HN 0.328 nan 8.270 nan 0.000 0.720 522 V N -1.326 118.605 119.914 0.027 0.000 2.881 522 V HA 0.444 4.563 4.120 -0.002 0.000 0.316 522 V C -2.061 174.003 176.094 -0.049 0.000 1.070 522 V CA -2.268 60.019 62.300 -0.022 0.000 0.976 522 V CB 1.937 33.742 31.823 -0.029 0.000 1.038 522 V HN 0.170 nan 8.190 nan 0.000 0.446 523 P HA -0.060 nan 4.420 nan 0.000 0.218 523 P C 0.564 177.817 177.300 -0.078 0.000 1.149 523 P CA 1.644 64.699 63.100 -0.076 0.000 0.817 523 P CB 0.073 31.714 31.700 -0.099 0.000 0.785 524 Y N -1.979 118.109 120.300 -0.354 0.000 2.769 524 Y HA 0.218 4.766 4.550 -0.002 0.000 0.266 524 Y C 0.630 176.155 175.900 -0.625 0.000 1.091 524 Y CA 0.193 57.980 58.100 -0.522 0.000 1.272 524 Y CB -0.380 37.638 38.460 -0.737 0.000 1.469 524 Y HN -0.144 nan 8.280 nan 0.000 0.475 525 H N 2.333 120.985 119.070 -0.696 0.000 2.966 525 H HA 0.216 4.771 4.556 -0.002 0.000 0.217 525 H C -0.603 174.551 175.328 -0.291 0.000 1.906 525 H CA -0.051 55.532 56.048 -0.776 0.000 1.351 525 H CB -0.859 28.250 29.762 -1.089 0.000 1.722 525 H HN 0.391 nan 8.280 nan 0.000 0.562 526 N N -1.357 117.232 118.700 -0.184 0.000 3.100 526 N HA -0.012 4.727 4.740 -0.002 0.000 0.344 526 N C 0.962 176.292 175.510 -0.301 0.000 1.413 526 N CA -1.139 51.901 53.050 -0.017 0.000 0.752 526 N CB 0.152 38.637 38.487 -0.004 0.000 1.519 526 N HN 0.365 nan 8.380 nan 0.000 0.620 527 W N 0.364 121.407 121.300 -0.429 0.000 2.338 527 W HA -0.174 4.485 4.660 -0.002 0.000 0.304 527 W C 1.413 177.621 176.519 -0.518 0.000 1.212 527 W CA 1.717 58.703 57.345 -0.597 0.000 1.264 527 W CB 0.022 29.375 29.460 -0.178 0.000 1.142 527 W HN 0.675 nan 8.180 nan 0.000 0.512 528 K N -0.182 119.911 120.400 -0.512 0.000 2.032 528 K HA -0.339 3.980 4.320 -0.002 0.000 0.209 528 K C 2.110 178.219 176.600 -0.819 0.000 1.048 528 K CA 2.206 57.900 56.287 -0.988 0.000 0.927 528 K CB -0.826 31.312 32.500 -0.604 0.000 0.712 528 K HN 0.184 nan 8.250 nan 0.000 0.441 529 H N 0.121 118.796 119.070 -0.659 0.000 2.352 529 H HA -0.052 4.502 4.556 -0.002 0.000 0.299 529 H C 1.650 176.687 175.328 -0.484 0.000 1.097 529 H CA 2.055 57.764 56.048 -0.566 0.000 1.311 529 H CB -0.293 29.058 29.762 -0.685 0.000 1.377 529 H HN 0.343 nan 8.280 nan 0.000 0.504 530 A N -0.017 122.379 122.820 -0.706 0.000 1.883 530 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 530 A C 2.698 179.908 177.584 -0.624 0.000 1.186 530 A CA 2.087 53.733 52.037 -0.652 0.000 0.624 530 A CB -1.011 17.451 19.000 -0.896 0.000 0.822 530 A HN 0.343 nan 8.150 nan 0.000 0.444 531 V N -0.531 118.847 119.914 -0.894 0.000 2.548 531 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 531 V C 2.662 178.498 176.094 -0.429 0.000 1.055 531 V CA 2.259 64.134 62.300 -0.708 0.000 1.065 531 V CB -1.207 30.025 31.823 -0.984 0.000 0.681 531 V HN 0.596 nan 8.190 nan 0.000 0.462 532 T N 0.197 114.448 114.554 -0.505 0.000 2.708 532 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 532 T C 1.973 176.583 174.700 -0.149 0.000 1.037 532 T CA 1.685 63.610 62.100 -0.291 0.000 1.146 532 T CB -0.176 68.507 68.868 -0.309 0.000 0.865 532 T HN 0.289 nan 8.240 nan 0.000 0.435 533 V N 1.600 121.347 119.914 -0.278 0.000 2.358 533 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 533 V C 2.852 178.887 176.094 -0.098 0.000 1.047 533 V CA 1.579 63.744 62.300 -0.225 0.000 1.035 533 V CB -1.140 30.431 31.823 -0.420 0.000 0.658 533 V HN 0.513 nan 8.190 nan 0.000 0.452 534 A N -0.577 122.205 122.820 -0.064 0.000 1.933 534 A HA -0.289 4.029 4.320 -0.002 0.000 0.218 534 A C 2.260 179.923 177.584 0.131 0.000 1.175 534 A CA 1.946 54.036 52.037 0.089 0.000 0.628 534 A CB -0.870 18.256 19.000 0.210 0.000 0.814 534 A HN 0.726 nan 8.150 nan 0.000 0.444 535 H N -0.840 118.264 119.070 0.057 0.000 2.389 535 H HA -0.165 4.390 4.556 -0.002 0.000 0.299 535 H C 2.226 177.654 175.328 0.168 0.000 1.081 535 H CA 1.922 58.047 56.048 0.128 0.000 1.345 535 H CB -0.523 29.315 29.762 0.127 0.000 1.393 535 H HN 0.491 nan 8.280 nan 0.000 0.520 536 C N 0.903 120.193 119.300 -0.016 0.000 2.425 536 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 536 C C 2.951 177.928 174.990 -0.022 0.000 1.280 536 C CA 1.292 60.308 59.018 -0.003 0.000 1.744 536 C CB -1.161 26.650 27.740 0.118 0.000 1.989 536 C HN 0.668 nan 8.230 nan 0.000 0.491 537 M N -0.218 119.377 119.600 -0.009 0.000 2.117 537 M HA -0.093 4.386 4.480 -0.002 0.000 0.262 537 M C 1.911 178.196 176.300 -0.024 0.000 1.065 537 M CA 1.935 57.225 55.300 -0.016 0.000 1.114 537 M CB -1.319 31.279 32.600 -0.004 0.000 1.361 537 M HN 0.595 nan 8.290 nan 0.000 0.408 538 Y N 0.604 120.815 120.300 -0.148 0.000 2.128 538 Y HA -0.181 4.368 4.550 -0.002 0.000 0.284 538 Y C 2.145 177.911 175.900 -0.224 0.000 1.154 538 Y CA 2.310 60.311 58.100 -0.165 0.000 1.149 538 Y CB -0.920 37.441 38.460 -0.165 0.000 0.976 538 Y HN 0.300 nan 8.280 nan 0.000 0.505 539 A N 0.291 122.862 122.820 -0.415 0.000 1.933 539 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 539 A C 2.345 179.676 177.584 -0.423 0.000 1.175 539 A CA 1.879 53.534 52.037 -0.636 0.000 0.628 539 A CB -1.095 17.426 19.000 -0.799 0.000 0.814 539 A HN 0.585 nan 8.150 nan 0.000 0.444 540 I N -0.363 120.168 120.570 -0.065 0.000 2.179 540 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 540 I C 2.379 178.500 176.117 0.006 0.000 1.088 540 I CA 1.142 62.519 61.300 0.128 0.000 1.357 540 I CB -0.352 37.715 38.000 0.111 0.000 1.051 540 I HN 0.292 nan 8.210 nan 0.000 0.409 541 L N -0.093 121.069 121.223 -0.102 0.000 2.046 541 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 541 L C 2.756 179.614 176.870 -0.022 0.000 1.077 541 L CA 1.154 55.952 54.840 -0.069 0.000 0.747 541 L CB -0.711 41.287 42.059 -0.102 0.000 0.896 541 L HN 0.320 nan 8.230 nan 0.000 0.432 542 Q N 0.053 119.721 119.800 -0.221 0.000 2.096 542 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 542 Q C 1.763 177.701 176.000 -0.104 0.000 0.982 542 Q CA 1.286 56.939 55.803 -0.250 0.000 0.850 542 Q CB -0.397 27.999 28.738 -0.570 0.000 0.901 542 Q HN 0.580 nan 8.270 nan 0.000 0.422 543 N N 0.605 119.258 118.700 -0.078 0.000 2.461 543 N HA -0.015 4.723 4.740 -0.002 0.000 0.188 543 N C 0.136 175.713 175.510 0.110 0.000 1.134 543 N CA 0.318 53.387 53.050 0.031 0.000 0.878 543 N CB 0.277 38.836 38.487 0.119 0.000 0.972 543 N HN 0.265 nan 8.380 nan 0.000 0.456 544 N N -0.628 118.161 118.700 0.148 0.000 2.475 544 N HA -0.014 4.725 4.740 -0.002 0.000 0.272 544 N C 0.496 176.144 175.510 0.230 0.000 1.482 544 N CA -0.084 53.084 53.050 0.197 0.000 0.863 544 N CB 0.369 39.042 38.487 0.310 0.000 1.400 544 N HN 0.192 nan 8.380 nan 0.000 0.489 545 H N 2.166 121.285 119.070 0.081 0.000 2.272 545 H HA -0.183 4.372 4.556 -0.002 0.000 0.289 545 H C 2.042 177.416 175.328 0.076 0.000 1.100 545 H CA 3.158 59.246 56.048 0.068 0.000 1.209 545 H CB 0.064 29.826 29.762 0.001 0.000 1.348 545 H HN 0.248 nan 8.280 nan 0.000 0.481 546 T N -1.813 112.771 114.554 0.051 0.000 3.160 546 T HA -0.029 4.319 4.350 -0.002 0.000 0.257 546 T C 1.834 176.468 174.700 -0.110 0.000 1.147 546 T CA 0.741 62.817 62.100 -0.040 0.000 1.064 546 T CB -0.217 68.663 68.868 0.021 0.000 0.949 546 T HN 0.209 nan 8.240 nan 0.000 0.526 547 L N -0.242 120.885 121.223 -0.160 0.000 2.313 547 L HA 0.462 4.801 4.340 -0.002 0.000 0.214 547 L C -0.346 176.114 176.870 -0.683 0.000 1.119 547 L CA 0.578 55.171 54.840 -0.411 0.000 0.809 547 L CB -0.351 41.400 42.059 -0.514 0.000 0.933 547 L HN 0.248 nan 8.230 nan 0.000 0.449 548 F N -0.550 119.348 119.950 -0.086 0.000 2.480 548 F HA 0.430 4.955 4.527 -0.002 0.000 0.329 548 F C 0.991 176.719 175.800 -0.120 0.000 1.091 548 F CA -0.822 57.125 58.000 -0.087 0.000 0.972 548 F CB 0.984 39.938 39.000 -0.078 0.000 1.150 548 F HN -0.172 nan 8.300 nan 0.000 0.467 549 T N -2.062 112.536 114.554 0.074 0.000 2.802 549 T HA 0.063 4.412 4.350 -0.002 0.000 0.305 549 T C 0.799 175.500 174.700 0.002 0.000 1.053 549 T CA -0.647 61.458 62.100 0.009 0.000 1.058 549 T CB 0.739 69.613 68.868 0.010 0.000 0.988 549 T HN 0.530 nan 8.240 nan 0.000 0.539 550 D N 0.090 120.476 120.400 -0.023 0.000 2.117 550 D HA -0.080 4.558 4.640 -0.002 0.000 0.197 550 D C 1.932 178.232 176.300 0.001 0.000 0.987 550 D CA 0.757 54.742 54.000 -0.025 0.000 0.829 550 D CB -0.268 40.515 40.800 -0.029 0.000 0.961 550 D HN 0.391 nan 8.370 nan 0.000 0.460 551 L N 1.353 122.581 121.223 0.007 0.000 2.046 551 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 551 L C 1.998 178.882 176.870 0.024 0.000 1.077 551 L CA 1.674 56.522 54.840 0.013 0.000 0.747 551 L CB -0.350 41.705 42.059 -0.007 0.000 0.896 551 L HN -0.044 nan 8.230 nan 0.000 0.432 552 E N -0.997 119.226 120.200 0.037 0.000 2.072 552 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 552 E C 2.274 178.895 176.600 0.034 0.000 0.985 552 E CA 1.004 57.434 56.400 0.050 0.000 0.801 552 E CB -0.113 29.664 29.700 0.128 0.000 0.750 552 E HN 0.465 nan 8.360 nan 0.000 0.452 553 R N 1.143 121.664 120.500 0.035 0.000 2.081 553 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 553 R C 2.483 178.837 176.300 0.091 0.000 1.131 553 R CA 1.628 57.742 56.100 0.022 0.000 0.960 553 R CB -0.292 30.010 30.300 0.004 0.000 0.856 553 R HN 0.186 nan 8.270 nan 0.000 0.436 554 K N -0.054 120.426 120.400 0.132 0.000 2.057 554 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 554 K C 2.150 178.972 176.600 0.370 0.000 1.050 554 K CA 1.599 58.057 56.287 0.285 0.000 0.935 554 K CB -0.413 32.278 32.500 0.319 0.000 0.715 554 K HN 0.128 nan 8.250 nan 0.000 0.439 555 G N 2.084 111.019 108.800 0.225 0.000 2.418 555 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 555 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 555 G C 1.583 176.580 174.900 0.162 0.000 1.158 555 G CA 0.715 45.909 45.100 0.157 0.000 0.771 555 G HN 0.170 nan 8.290 nan 0.000 0.545 556 L N -0.191 121.093 121.223 0.103 0.000 2.093 556 L HA 0.076 4.415 4.340 -0.002 0.000 0.208 556 L C 2.863 179.814 176.870 0.134 0.000 1.085 556 L CA 0.335 55.216 54.840 0.068 0.000 0.755 556 L CB -0.308 41.727 42.059 -0.040 0.000 0.904 556 L HN 0.183 nan 8.230 nan 0.000 0.435 557 L N -0.681 120.660 121.223 0.195 0.000 2.056 557 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 557 L C 2.512 179.656 176.870 0.457 0.000 1.078 557 L CA 0.840 55.860 54.840 0.300 0.000 0.749 557 L CB -0.316 41.888 42.059 0.242 0.000 0.901 557 L HN 0.215 nan 8.230 nan 0.000 0.433 558 I N 0.154 120.987 120.570 0.438 0.000 2.252 558 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 558 I C 2.836 179.148 176.117 0.325 0.000 1.102 558 I CA 1.497 63.054 61.300 0.428 0.000 1.385 558 I CB -1.377 36.859 38.000 0.394 0.000 1.064 558 I HN 0.175 nan 8.210 nan 0.000 0.414 559 A N 0.152 123.132 122.820 0.267 0.000 1.908 559 A HA -0.247 4.071 4.320 -0.002 0.000 0.218 559 A C 2.595 180.302 177.584 0.205 0.000 1.181 559 A CA 2.010 54.179 52.037 0.219 0.000 0.627 559 A CB -1.192 17.898 19.000 0.150 0.000 0.818 559 A HN 0.502 nan 8.150 nan 0.000 0.445 560 C N -1.552 117.844 119.300 0.159 0.000 2.429 560 C HA -0.043 4.416 4.460 -0.002 0.000 0.277 560 C C 2.523 177.626 174.990 0.188 0.000 1.262 560 C CA 1.085 60.166 59.018 0.106 0.000 1.733 560 C CB -1.411 26.349 27.740 0.034 0.000 2.010 560 C HN 0.667 nan 8.230 nan 0.000 0.483 561 L N 0.380 121.663 121.223 0.100 0.000 2.131 561 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 561 L C 1.934 178.887 176.870 0.138 0.000 1.092 561 L CA 1.970 56.768 54.840 -0.070 0.000 0.759 561 L CB -0.425 41.373 42.059 -0.435 0.000 0.903 561 L HN 0.413 nan 8.230 nan 0.000 0.435 562 C N -0.528 118.895 119.300 0.205 0.000 2.906 562 C HA 0.148 4.607 4.460 -0.002 0.000 0.274 562 C C 2.328 177.383 174.990 0.108 0.000 1.257 562 C CA -0.026 59.100 59.018 0.179 0.000 1.695 562 C CB -1.577 26.271 27.740 0.181 0.000 1.958 562 C HN 0.663 nan 8.230 nan 0.000 0.619 563 H N 0.040 119.151 119.070 0.069 0.000 2.489 563 H HA -0.068 4.487 4.556 -0.002 0.000 0.295 563 H C 0.056 175.243 175.328 -0.234 0.000 1.082 563 H CA 1.399 57.450 56.048 0.007 0.000 1.295 563 H CB -0.165 29.616 29.762 0.031 0.000 1.380 563 H HN 0.339 nan 8.280 nan 0.000 0.548 564 D N 0.830 120.758 120.400 -0.785 0.000 2.650 564 D HA 0.108 4.747 4.640 -0.002 0.000 0.265 564 D C -0.117 175.705 176.300 -0.797 0.000 1.339 564 D CA -0.536 52.857 54.000 -1.012 0.000 0.816 564 D CB 0.136 40.689 40.800 -0.411 0.000 1.091 564 D HN 0.154 nan 8.370 nan 0.000 0.483 565 L N 1.722 122.507 121.223 -0.730 0.000 2.601 565 L HA 0.014 4.352 4.340 -0.002 0.000 0.277 565 L C 0.590 177.289 176.870 -0.286 0.000 1.219 565 L CA 0.887 55.253 54.840 -0.791 0.000 0.915 565 L CB 0.105 41.913 42.059 -0.418 0.000 1.160 565 L HN 0.110 nan 8.230 nan 0.000 0.494 566 D N 1.800 121.973 120.400 -0.377 0.000 2.981 566 D HA -0.276 4.363 4.640 -0.002 0.000 0.223 566 D C 0.106 176.490 176.300 0.140 0.000 1.151 566 D CA 1.004 54.977 54.000 -0.046 0.000 0.827 566 D CB -1.395 39.428 40.800 0.038 0.000 1.101 566 D HN 0.761 nan 8.370 nan 0.000 0.426 567 H N 0.827 119.936 119.070 0.064 0.000 2.928 567 H HA 0.138 4.693 4.556 -0.002 0.000 0.338 567 H C 1.160 176.530 175.328 0.070 0.000 1.047 567 H CA 0.531 56.665 56.048 0.144 0.000 1.435 567 H CB 0.748 30.552 29.762 0.070 0.000 1.428 567 H HN 0.081 nan 8.280 nan 0.000 0.590 568 R N 2.907 123.475 120.500 0.115 0.000 2.334 568 R HA 0.111 4.450 4.340 -0.002 0.000 0.216 568 R C 1.357 177.806 176.300 0.249 0.000 0.905 568 R CA 0.528 56.736 56.100 0.179 0.000 1.064 568 R CB 0.138 30.502 30.300 0.107 0.000 1.046 568 R HN 0.930 nan 8.270 nan 0.000 0.508 569 G N 0.719 109.732 108.800 0.356 0.000 2.157 569 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.239 569 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.239 569 G C -0.217 174.466 174.900 -0.362 0.000 0.982 569 G CA -0.348 44.740 45.100 -0.020 0.000 0.650 569 G HN 0.230 nan 8.290 nan 0.000 0.527 570 F N 1.789 121.702 119.950 -0.063 0.000 2.495 570 F HA 0.681 5.206 4.527 -0.002 0.000 0.327 570 F C 0.926 176.676 175.800 -0.083 0.000 1.103 570 F CA -0.365 57.529 58.000 -0.176 0.000 0.949 570 F CB 1.991 40.752 39.000 -0.398 0.000 1.142 570 F HN 0.247 nan 8.300 nan 0.000 0.457 571 S N 1.272 117.112 115.700 0.233 0.000 2.624 571 S HA 0.198 4.667 4.470 -0.002 0.000 0.263 571 S C 0.841 175.575 174.600 0.224 0.000 1.287 571 S CA -0.705 57.644 58.200 0.248 0.000 0.990 571 S CB 0.778 64.203 63.200 0.375 0.000 0.950 571 S HN 0.618 nan 8.310 nan 0.000 0.561 572 N N 1.479 120.284 118.700 0.175 0.000 2.223 572 N HA -0.115 4.624 4.740 -0.002 0.000 0.185 572 N C 2.082 177.705 175.510 0.189 0.000 1.016 572 N CA 1.569 54.705 53.050 0.145 0.000 0.863 572 N CB -0.911 37.650 38.487 0.124 0.000 0.983 572 N HN 0.846 nan 8.380 nan 0.000 0.429 573 S N -0.298 115.536 115.700 0.223 0.000 2.382 573 S HA -0.189 4.280 4.470 -0.002 0.000 0.228 573 S C 2.080 176.848 174.600 0.281 0.000 1.027 573 S CA 0.661 58.991 58.200 0.216 0.000 0.991 573 S CB -0.787 62.538 63.200 0.208 0.000 0.823 573 S HN 0.473 nan 8.310 nan 0.000 0.469 574 Y N 2.275 122.726 120.300 0.252 0.000 2.133 574 Y HA 0.057 4.607 4.550 -0.001 0.000 0.287 574 Y C 2.155 178.242 175.900 0.313 0.000 1.134 574 Y CA 1.565 59.872 58.100 0.344 0.000 1.133 574 Y CB -0.378 38.276 38.460 0.325 0.000 0.987 574 Y HN 0.187 nan 8.280 nan 0.000 0.502 575 L N -0.010 121.447 121.223 0.390 0.000 2.042 575 L HA -0.301 4.038 4.340 -0.002 0.000 0.210 575 L C 2.358 179.338 176.870 0.183 0.000 1.076 575 L CA 1.839 56.816 54.840 0.229 0.000 0.749 575 L CB -0.633 41.471 42.059 0.076 0.000 0.893 575 L HN 0.359 nan 8.230 nan 0.000 0.432 576 Q N -0.516 119.373 119.800 0.148 0.000 2.269 576 Q HA -0.159 4.180 4.340 -0.002 0.000 0.201 576 Q C 2.112 178.138 176.000 0.042 0.000 0.946 576 Q CA 0.774 56.633 55.803 0.093 0.000 0.877 576 Q CB 0.093 28.881 28.738 0.083 0.000 0.963 576 Q HN 0.344 nan 8.270 nan 0.000 0.472 577 K N -0.064 120.359 120.400 0.038 0.000 2.296 577 K HA -0.038 4.281 4.320 -0.002 0.000 0.200 577 K C 0.282 176.666 176.600 -0.359 0.000 1.048 577 K CA 0.712 56.919 56.287 -0.134 0.000 0.966 577 K CB 0.320 32.743 32.500 -0.129 0.000 0.754 577 K HN 0.067 nan 8.250 nan 0.000 0.466 578 F N 1.457 121.291 119.950 -0.192 0.000 2.668 578 F HA 0.172 4.699 4.527 -0.000 0.000 0.301 578 F C -0.473 175.276 175.800 -0.085 0.000 1.106 578 F CA -0.653 57.231 58.000 -0.192 0.000 1.289 578 F CB 0.566 39.348 39.000 -0.363 0.000 1.006 578 F HN -0.040 nan 8.300 nan 0.000 0.535 579 D N 0.659 121.096 120.400 0.061 0.000 2.704 579 D HA -0.284 4.355 4.640 -0.002 0.000 0.232 579 D C 0.265 176.607 176.300 0.070 0.000 1.183 579 D CA 0.684 54.711 54.000 0.046 0.000 0.647 579 D CB -1.419 39.379 40.800 -0.004 0.000 1.013 579 D HN 0.388 nan 8.370 nan 0.000 0.415 580 H N -0.275 118.812 119.070 0.029 0.000 2.707 580 H HA 0.089 4.643 4.556 -0.002 0.000 0.359 580 H C -1.404 173.909 175.328 -0.024 0.000 1.113 580 H CA -1.220 54.830 56.048 0.003 0.000 1.422 580 H CB 1.118 30.885 29.762 0.008 0.000 1.443 580 H HN -0.121 nan 8.280 nan 0.000 0.591 581 P HA -0.208 nan 4.420 nan 0.000 0.217 581 P C 1.878 179.204 177.300 0.043 0.000 1.158 581 P CA 1.453 64.473 63.100 -0.133 0.000 0.887 581 P CB 0.141 31.687 31.700 -0.256 0.000 0.792 582 L N -1.513 119.888 121.223 0.296 0.000 2.129 582 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 582 L C 2.371 179.298 176.870 0.095 0.000 1.087 582 L CA 1.586 56.504 54.840 0.130 0.000 0.757 582 L CB -1.050 41.051 42.059 0.070 0.000 0.896 582 L HN -0.015 nan 8.230 nan 0.000 0.434 583 A N -0.428 122.469 122.820 0.129 0.000 2.066 583 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 583 A C 2.486 180.099 177.584 0.049 0.000 1.157 583 A CA 1.285 53.381 52.037 0.098 0.000 0.670 583 A CB -0.394 18.670 19.000 0.107 0.000 0.804 583 A HN 0.382 nan 8.150 nan 0.000 0.453 584 A N -0.395 122.429 122.820 0.007 0.000 1.898 584 A HA 0.140 4.459 4.320 -0.002 0.000 0.214 584 A C 2.061 179.612 177.584 -0.056 0.000 1.183 584 A CA 1.487 53.511 52.037 -0.023 0.000 0.622 584 A CB -0.536 18.439 19.000 -0.041 0.000 0.824 584 A HN 0.568 nan 8.150 nan 0.000 0.444 585 L N -1.101 120.038 121.223 -0.139 0.000 1.961 585 L HA 0.005 4.344 4.340 -0.002 0.000 0.209 585 L C 0.245 177.012 176.870 -0.173 0.000 1.075 585 L CA 1.411 56.092 54.840 -0.266 0.000 0.749 585 L CB -0.768 40.942 42.059 -0.582 0.000 0.890 585 L HN 0.384 nan 8.230 nan 0.000 0.433 586 Y N 0.672 120.992 120.300 0.033 0.000 2.627 586 Y HA 0.230 4.779 4.550 -0.002 0.000 0.347 586 Y C 1.836 177.755 175.900 0.031 0.000 1.099 586 Y CA 0.169 58.290 58.100 0.034 0.000 1.408 586 Y CB -0.040 38.440 38.460 0.033 0.000 1.247 586 Y HN 0.192 nan 8.280 nan 0.000 0.506 587 S N 1.972 117.763 115.700 0.152 0.000 2.351 587 S HA -0.123 4.346 4.470 -0.002 0.000 0.220 587 S C 1.021 175.682 174.600 0.102 0.000 1.035 587 S CA 1.757 60.016 58.200 0.099 0.000 1.031 587 S CB -0.166 63.077 63.200 0.071 0.000 0.928 587 S HN 0.770 nan 8.310 nan 0.000 0.433 588 T N -2.119 112.497 114.554 0.104 0.000 2.942 588 T HA 0.614 4.963 4.350 -0.002 0.000 0.289 588 T C 0.088 174.840 174.700 0.087 0.000 1.044 588 T CA 0.004 62.157 62.100 0.088 0.000 1.023 588 T CB 1.475 70.386 68.868 0.072 0.000 1.123 588 T HN 0.246 nan 8.240 nan 0.000 0.512 589 S N 0.585 116.331 115.700 0.076 0.000 3.559 589 S HA -0.206 4.262 4.470 -0.002 0.000 0.369 589 S C 1.400 176.013 174.600 0.021 0.000 0.987 589 S CA 0.842 59.076 58.200 0.056 0.000 1.187 589 S CB -2.351 60.873 63.200 0.040 0.000 0.914 589 S HN 0.948 nan 8.310 nan 0.000 0.480 590 T N 1.804 116.392 114.554 0.057 0.000 2.570 590 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 590 T C 1.996 176.660 174.700 -0.061 0.000 1.071 590 T CA 1.704 63.850 62.100 0.077 0.000 1.172 590 T CB -0.215 68.712 68.868 0.098 0.000 0.864 590 T HN 0.404 nan 8.240 nan 0.000 0.421 591 M N 0.894 120.420 119.600 -0.123 0.000 2.159 591 M HA -0.039 4.440 4.480 -0.002 0.000 0.263 591 M C 2.188 178.160 176.300 -0.546 0.000 1.063 591 M CA 1.455 56.545 55.300 -0.350 0.000 1.110 591 M CB -1.252 31.154 32.600 -0.324 0.000 1.374 591 M HN 0.244 nan 8.290 nan 0.000 0.411 592 E N 0.049 120.150 120.200 -0.165 0.000 2.110 592 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 592 E C 2.067 178.605 176.600 -0.104 0.000 0.988 592 E CA 1.044 57.462 56.400 0.031 0.000 0.804 592 E CB -0.295 29.470 29.700 0.108 0.000 0.745 592 E HN 0.564 nan 8.360 nan 0.000 0.458 593 Q N -0.718 118.902 119.800 -0.301 0.000 2.167 593 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 593 Q C 1.941 177.544 176.000 -0.662 0.000 0.970 593 Q CA 1.371 56.864 55.803 -0.517 0.000 0.855 593 Q CB -0.158 28.050 28.738 -0.883 0.000 0.911 593 Q HN 0.421 nan 8.270 nan 0.000 0.438 594 H N 0.258 118.870 119.070 -0.763 0.000 2.357 594 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 594 H C 1.800 176.987 175.328 -0.235 0.000 1.082 594 H CA 1.743 57.544 56.048 -0.412 0.000 1.342 594 H CB 0.092 29.680 29.762 -0.291 0.000 1.389 594 H HN 0.277 nan 8.280 nan 0.000 0.511 595 H N -0.965 118.008 119.070 -0.160 0.000 2.352 595 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 595 H C 2.103 177.363 175.328 -0.113 0.000 1.097 595 H CA 1.472 57.425 56.048 -0.159 0.000 1.311 595 H CB -0.919 28.823 29.762 -0.033 0.000 1.377 595 H HN 0.423 nan 8.280 nan 0.000 0.504 596 F N 1.329 121.249 119.950 -0.050 0.000 2.146 596 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 596 F C 2.783 178.535 175.800 -0.081 0.000 1.096 596 F CA 1.434 59.407 58.000 -0.045 0.000 1.275 596 F CB -0.471 38.498 39.000 -0.052 0.000 1.008 596 F HN 0.025 nan 8.300 nan 0.000 0.480 597 S N -0.364 115.173 115.700 -0.272 0.000 2.383 597 S HA -0.206 4.262 4.470 -0.002 0.000 0.229 597 S C 2.012 176.392 174.600 -0.367 0.000 1.030 597 S CA 1.405 59.412 58.200 -0.322 0.000 1.002 597 S CB -0.364 62.771 63.200 -0.110 0.000 0.829 597 S HN 0.512 nan 8.310 nan 0.000 0.467 598 Q N 0.335 119.900 119.800 -0.393 0.000 2.167 598 Q HA -0.027 4.312 4.340 -0.002 0.000 0.202 598 Q C 2.293 178.147 176.000 -0.243 0.000 0.970 598 Q CA 1.518 57.111 55.803 -0.349 0.000 0.855 598 Q CB -1.148 27.350 28.738 -0.401 0.000 0.911 598 Q HN 0.566 nan 8.270 nan 0.000 0.438 599 T N 0.950 115.370 114.554 -0.223 0.000 2.737 599 T HA -0.076 4.273 4.350 -0.002 0.000 0.265 599 T C 2.116 176.762 174.700 -0.091 0.000 1.038 599 T CA 1.242 63.284 62.100 -0.098 0.000 1.144 599 T CB -0.196 68.665 68.868 -0.011 0.000 0.866 599 T HN 0.033 nan 8.240 nan 0.000 0.434 600 V N 1.580 121.314 119.914 -0.301 0.000 2.407 600 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 600 V C 2.697 178.748 176.094 -0.072 0.000 1.055 600 V CA 1.713 63.887 62.300 -0.211 0.000 1.049 600 V CB -0.788 30.809 31.823 -0.377 0.000 0.662 600 V HN 0.434 nan 8.190 nan 0.000 0.455 601 S N -0.163 115.462 115.700 -0.125 0.000 2.382 601 S HA -0.098 4.370 4.470 -0.002 0.000 0.228 601 S C 1.861 176.480 174.600 0.031 0.000 1.027 601 S CA 1.537 59.713 58.200 -0.041 0.000 0.991 601 S CB -0.294 62.774 63.200 -0.219 0.000 0.823 601 S HN 0.520 nan 8.310 nan 0.000 0.469 602 I N 1.136 121.693 120.570 -0.023 0.000 2.315 602 I HA -0.136 4.033 4.170 -0.002 0.000 0.248 602 I C 1.945 178.113 176.117 0.086 0.000 1.117 602 I CA 0.955 62.226 61.300 -0.049 0.000 1.404 602 I CB -0.360 37.545 38.000 -0.157 0.000 1.071 602 I HN 0.237 nan 8.210 nan 0.000 0.419 603 L N 0.199 121.552 121.223 0.218 0.000 2.131 603 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 603 L C 2.361 179.334 176.870 0.172 0.000 1.092 603 L CA 1.372 56.374 54.840 0.270 0.000 0.759 603 L CB -0.500 41.719 42.059 0.267 0.000 0.903 603 L HN 0.338 nan 8.230 nan 0.000 0.435 604 Q N -0.203 119.664 119.800 0.112 0.000 2.472 604 Q HA 0.044 4.382 4.340 -0.002 0.000 0.208 604 Q C 0.386 176.397 176.000 0.019 0.000 0.958 604 Q CA 0.129 55.979 55.803 0.078 0.000 0.932 604 Q CB 0.075 28.865 28.738 0.086 0.000 1.007 604 Q HN 0.479 nan 8.270 nan 0.000 0.508 605 L N 1.504 122.699 121.223 -0.047 0.000 2.439 605 L HA 0.063 4.402 4.340 -0.002 0.000 0.269 605 L C 0.662 177.526 176.870 -0.011 0.000 1.179 605 L CA -0.239 54.498 54.840 -0.171 0.000 0.828 605 L CB 0.316 42.008 42.059 -0.613 0.000 1.106 605 L HN 0.161 nan 8.230 nan 0.000 0.467 606 E N 1.512 121.717 120.200 0.010 0.000 2.465 606 E HA 0.075 4.424 4.350 -0.002 0.000 0.260 606 E C 1.004 177.700 176.600 0.161 0.000 0.980 606 E CA 0.745 57.184 56.400 0.065 0.000 0.927 606 E CB 0.355 30.072 29.700 0.028 0.000 0.934 606 E HN 0.778 nan 8.360 nan 0.000 0.459 607 G N 4.219 113.058 108.800 0.065 0.000 2.168 607 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.263 607 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.263 607 G C 0.365 175.204 174.900 -0.101 0.000 0.977 607 G CA 0.827 45.898 45.100 -0.049 0.000 0.659 607 G HN 0.788 nan 8.290 nan 0.000 0.533 608 H N -0.698 118.335 119.070 -0.061 0.000 2.740 608 H HA 0.229 4.783 4.556 -0.002 0.000 0.265 608 H C 1.236 176.578 175.328 0.023 0.000 0.978 608 H CA 0.149 56.200 56.048 0.005 0.000 1.198 608 H CB 0.407 30.208 29.762 0.065 0.000 1.467 608 H HN 0.269 nan 8.280 nan 0.000 0.511 609 N N 2.210 120.973 118.700 0.104 0.000 2.605 609 N HA -0.013 4.726 4.740 -0.002 0.000 0.258 609 N C 1.197 176.674 175.510 -0.056 0.000 1.156 609 N CA -0.061 53.027 53.050 0.063 0.000 1.008 609 N CB -0.020 38.547 38.487 0.133 0.000 1.354 609 N HN 0.504 nan 8.380 nan 0.000 0.509 610 I N -1.113 119.255 120.570 -0.336 0.000 2.916 610 I HA -0.067 4.102 4.170 -0.002 0.000 0.267 610 I C 0.452 176.435 176.117 -0.224 0.000 1.263 610 I CA 1.086 62.089 61.300 -0.495 0.000 1.471 610 I CB -0.340 36.882 38.000 -1.297 0.000 1.089 610 I HN 0.161 nan 8.210 nan 0.000 0.468 611 F N 0.731 120.754 119.950 0.121 0.000 2.695 611 F HA 0.201 4.726 4.527 -0.002 0.000 0.303 611 F C 2.356 178.366 175.800 0.350 0.000 1.091 611 F CA -0.264 57.908 58.000 0.287 0.000 1.300 611 F CB 0.130 39.270 39.000 0.232 0.000 1.071 611 F HN -0.053 nan 8.300 nan 0.000 0.578 612 S N -0.138 115.770 115.700 0.346 0.000 2.419 612 S HA -0.192 4.277 4.470 -0.002 0.000 0.235 612 S C 2.194 176.863 174.600 0.114 0.000 1.019 612 S CA 1.957 60.238 58.200 0.136 0.000 0.982 612 S CB -0.591 62.635 63.200 0.044 0.000 0.789 612 S HN 0.532 nan 8.310 nan 0.000 0.490 613 T N 0.179 114.828 114.554 0.158 0.000 3.160 613 T HA 0.220 4.569 4.350 -0.002 0.000 0.257 613 T C 0.555 175.334 174.700 0.131 0.000 1.147 613 T CA 0.086 62.255 62.100 0.115 0.000 1.064 613 T CB -0.495 68.434 68.868 0.101 0.000 0.949 613 T HN 0.172 nan 8.240 nan 0.000 0.526 614 L N 2.780 124.126 121.223 0.206 0.000 2.436 614 L HA 0.343 4.681 4.340 -0.002 0.000 0.265 614 L C 1.144 178.097 176.870 0.139 0.000 1.168 614 L CA -0.874 54.079 54.840 0.188 0.000 0.815 614 L CB 0.572 42.789 42.059 0.263 0.000 1.109 614 L HN 0.309 nan 8.230 nan 0.000 0.462 615 S N 0.024 115.784 115.700 0.101 0.000 2.580 615 S HA -0.021 4.448 4.470 -0.002 0.000 0.266 615 S C 1.255 175.915 174.600 0.100 0.000 1.354 615 S CA -0.174 58.070 58.200 0.074 0.000 1.008 615 S CB 1.053 64.286 63.200 0.054 0.000 0.898 615 S HN 0.757 nan 8.310 nan 0.000 0.555 616 S N 1.466 117.207 115.700 0.068 0.000 2.400 616 S HA -0.139 4.329 4.470 -0.002 0.000 0.232 616 S C 1.815 176.487 174.600 0.120 0.000 1.025 616 S CA 1.272 59.523 58.200 0.084 0.000 0.993 616 S CB -1.162 62.063 63.200 0.042 0.000 0.808 616 S HN 0.686 nan 8.310 nan 0.000 0.478 617 S N 1.916 117.665 115.700 0.082 0.000 2.357 617 S HA -0.022 4.446 4.470 -0.002 0.000 0.221 617 S C 1.917 176.555 174.600 0.063 0.000 1.031 617 S CA 1.125 59.364 58.200 0.064 0.000 0.982 617 S CB -0.372 62.852 63.200 0.040 0.000 0.853 617 S HN 0.641 nan 8.310 nan 0.000 0.458 618 E N -0.292 119.950 120.200 0.069 0.000 2.208 618 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 618 E C 1.694 178.317 176.600 0.039 0.000 0.988 618 E CA 0.601 57.027 56.400 0.043 0.000 0.828 618 E CB -0.139 29.589 29.700 0.047 0.000 0.763 618 E HN 0.595 nan 8.360 nan 0.000 0.478 619 Y N 2.195 122.489 120.300 -0.010 0.000 2.163 619 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 619 Y C 1.909 177.786 175.900 -0.039 0.000 1.136 619 Y CA 1.752 59.840 58.100 -0.019 0.000 1.147 619 Y CB 0.089 38.570 38.460 0.035 0.000 0.987 619 Y HN -0.033 nan 8.280 nan 0.000 0.509 620 E N -0.273 119.985 120.200 0.096 0.000 2.110 620 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 620 E C 2.201 178.760 176.600 -0.068 0.000 0.988 620 E CA 1.266 57.678 56.400 0.021 0.000 0.804 620 E CB -0.237 29.512 29.700 0.080 0.000 0.745 620 E HN 0.610 nan 8.360 nan 0.000 0.458 621 Q N 0.719 120.483 119.800 -0.060 0.000 2.084 621 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 621 Q C 2.317 178.234 176.000 -0.137 0.000 0.978 621 Q CA 1.193 56.951 55.803 -0.074 0.000 0.844 621 Q CB 0.028 28.738 28.738 -0.045 0.000 0.898 621 Q HN 0.173 nan 8.270 nan 0.000 0.426 622 V N 0.548 120.322 119.914 -0.233 0.000 2.515 622 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 622 V C 2.077 177.966 176.094 -0.341 0.000 1.058 622 V CA 1.236 63.328 62.300 -0.346 0.000 1.064 622 V CB -0.210 31.233 31.823 -0.633 0.000 0.675 622 V HN 0.392 nan 8.190 nan 0.000 0.461 623 L N -0.521 120.497 121.223 -0.341 0.000 2.141 623 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 623 L C 2.709 179.542 176.870 -0.061 0.000 1.094 623 L CA 1.312 56.067 54.840 -0.142 0.000 0.763 623 L CB -0.498 41.490 42.059 -0.119 0.000 0.908 623 L HN 0.322 nan 8.230 nan 0.000 0.437 624 E N 0.267 120.399 120.200 -0.113 0.000 2.072 624 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 624 E C 2.282 178.800 176.600 -0.137 0.000 0.982 624 E CA 1.025 57.345 56.400 -0.133 0.000 0.803 624 E CB -0.036 29.611 29.700 -0.088 0.000 0.755 624 E HN 0.483 nan 8.360 nan 0.000 0.453 625 I N 0.810 121.318 120.570 -0.104 0.000 2.163 625 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 625 I C 2.385 178.464 176.117 -0.063 0.000 1.085 625 I CA 0.978 62.235 61.300 -0.072 0.000 1.347 625 I CB -0.228 37.737 38.000 -0.058 0.000 1.044 625 I HN 0.057 nan 8.210 nan 0.000 0.408 626 I N 0.123 120.665 120.570 -0.047 0.000 2.252 626 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 626 I C 2.792 178.880 176.117 -0.048 0.000 1.102 626 I CA 1.195 62.520 61.300 0.043 0.000 1.385 626 I CB -0.429 37.676 38.000 0.175 0.000 1.064 626 I HN 0.200 nan 8.210 nan 0.000 0.414 627 R N 1.607 121.895 120.500 -0.353 0.000 2.070 627 R HA -0.201 4.138 4.340 -0.002 0.000 0.233 627 R C 2.292 178.366 176.300 -0.378 0.000 1.137 627 R CA 1.715 57.297 56.100 -0.862 0.000 0.945 627 R CB -0.065 29.468 30.300 -1.278 0.000 0.845 627 R HN 0.260 nan 8.270 nan 0.000 0.430 628 K N -0.146 120.110 120.400 -0.239 0.000 2.057 628 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 628 K C 2.124 178.684 176.600 -0.067 0.000 1.049 628 K CA 1.392 57.602 56.287 -0.127 0.000 0.931 628 K CB -0.157 32.291 32.500 -0.086 0.000 0.714 628 K HN 0.242 nan 8.250 nan 0.000 0.440 629 A N 1.487 124.278 122.820 -0.047 0.000 1.877 629 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 629 A C 2.133 179.733 177.584 0.026 0.000 1.186 629 A CA 1.311 53.343 52.037 -0.007 0.000 0.620 629 A CB -0.562 18.442 19.000 0.006 0.000 0.822 629 A HN 0.170 nan 8.150 nan 0.000 0.443 630 I N -0.042 120.559 120.570 0.051 0.000 2.252 630 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 630 I C 2.059 178.237 176.117 0.102 0.000 1.102 630 I CA 0.782 62.157 61.300 0.125 0.000 1.385 630 I CB -0.246 37.872 38.000 0.196 0.000 1.064 630 I HN 0.236 nan 8.210 nan 0.000 0.414 631 I N 1.196 121.782 120.570 0.026 0.000 2.361 631 I HA -0.234 3.934 4.170 -0.002 0.000 0.251 631 I C 2.792 178.936 176.117 0.046 0.000 1.133 631 I CA 1.410 62.723 61.300 0.022 0.000 1.413 631 I CB -1.525 36.453 38.000 -0.037 0.000 1.073 631 I HN 0.165 nan 8.210 nan 0.000 0.424 632 A N 0.801 123.641 122.820 0.033 0.000 2.070 632 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 632 A C 2.188 179.810 177.584 0.064 0.000 1.159 632 A CA 1.895 53.956 52.037 0.039 0.000 0.656 632 A CB -1.048 17.962 19.000 0.017 0.000 0.800 632 A HN 0.563 nan 8.150 nan 0.000 0.453 633 T N -2.147 112.461 114.554 0.090 0.000 3.160 633 T HA 0.012 4.360 4.350 -0.002 0.000 0.257 633 T C 0.402 175.197 174.700 0.159 0.000 1.147 633 T CA 0.491 62.665 62.100 0.123 0.000 1.064 633 T CB -0.446 68.538 68.868 0.192 0.000 0.949 633 T HN 0.339 nan 8.240 nan 0.000 0.526 634 D N 1.192 121.676 120.400 0.141 0.000 2.352 634 D HA 0.088 4.727 4.640 -0.002 0.000 0.245 634 D C 1.028 177.421 176.300 0.154 0.000 1.224 634 D CA -0.761 53.330 54.000 0.152 0.000 0.879 634 D CB 0.665 41.541 40.800 0.125 0.000 1.057 634 D HN 0.057 nan 8.370 nan 0.000 0.491 635 L N 4.623 125.950 121.223 0.173 0.000 2.263 635 L HA -0.106 4.233 4.340 -0.002 0.000 0.216 635 L C 2.095 179.114 176.870 0.249 0.000 1.111 635 L CA 1.856 56.792 54.840 0.160 0.000 0.773 635 L CB -0.533 41.628 42.059 0.171 0.000 0.906 635 L HN 0.565 nan 8.230 nan 0.000 0.439 636 A N -0.919 122.072 122.820 0.285 0.000 1.972 636 A HA -0.161 4.157 4.320 -0.002 0.000 0.219 636 A C 2.169 179.940 177.584 0.311 0.000 1.169 636 A CA 1.821 54.066 52.037 0.347 0.000 0.635 636 A CB -0.664 18.470 19.000 0.223 0.000 0.810 636 A HN 0.497 nan 8.150 nan 0.000 0.446 637 L N -2.092 119.246 121.223 0.192 0.000 2.341 637 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 637 L C 2.422 179.328 176.870 0.060 0.000 1.115 637 L CA 0.881 55.792 54.840 0.118 0.000 0.820 637 L CB -0.565 41.542 42.059 0.080 0.000 0.944 637 L HN 0.608 nan 8.230 nan 0.000 0.452 638 Y N 1.039 121.291 120.300 -0.081 0.000 2.128 638 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 638 Y C 2.160 177.912 175.900 -0.246 0.000 1.154 638 Y CA 1.427 59.383 58.100 -0.240 0.000 1.149 638 Y CB -0.594 37.603 38.460 -0.438 0.000 0.976 638 Y HN -0.012 nan 8.280 nan 0.000 0.505 639 F N 0.448 120.159 119.950 -0.398 0.000 2.095 639 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 639 F C 2.753 178.338 175.800 -0.358 0.000 1.104 639 F CA 1.656 59.377 58.000 -0.465 0.000 1.232 639 F CB -1.179 37.751 39.000 -0.118 0.000 0.987 639 F HN 0.147 nan 8.300 nan 0.000 0.475 640 G N -0.801 107.988 108.800 -0.019 0.000 2.408 640 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.217 640 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.217 640 G C 1.494 176.328 174.900 -0.111 0.000 1.150 640 G CA 0.842 45.916 45.100 -0.043 0.000 0.776 640 G HN 0.419 nan 8.290 nan 0.000 0.542 641 N N 0.240 118.846 118.700 -0.158 0.000 2.142 641 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 641 N C 2.281 177.672 175.510 -0.197 0.000 1.023 641 N CA 0.571 53.532 53.050 -0.147 0.000 0.852 641 N CB -0.172 38.246 38.487 -0.116 0.000 0.998 641 N HN 0.119 nan 8.380 nan 0.000 0.424 642 R N 1.596 121.878 120.500 -0.364 0.000 2.092 642 R HA -0.074 4.264 4.340 -0.002 0.000 0.231 642 R C 1.759 177.947 176.300 -0.188 0.000 1.119 642 R CA 1.200 57.106 56.100 -0.323 0.000 0.970 642 R CB -0.082 29.862 30.300 -0.593 0.000 0.864 642 R HN 0.281 nan 8.270 nan 0.000 0.440 643 K N 0.012 120.309 120.400 -0.172 0.000 2.026 643 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 643 K C 2.233 178.793 176.600 -0.067 0.000 1.048 643 K CA 1.310 57.544 56.287 -0.088 0.000 0.929 643 K CB -0.067 32.396 32.500 -0.061 0.000 0.713 643 K HN 0.143 nan 8.250 nan 0.000 0.439 644 Q N 0.799 120.552 119.800 -0.078 0.000 2.084 644 Q HA -0.095 4.243 4.340 -0.002 0.000 0.202 644 Q C 2.269 178.221 176.000 -0.080 0.000 0.978 644 Q CA 1.301 57.061 55.803 -0.071 0.000 0.844 644 Q CB -0.251 28.443 28.738 -0.073 0.000 0.898 644 Q HN 0.369 nan 8.270 nan 0.000 0.426 645 L N 0.472 121.644 121.223 -0.084 0.000 2.093 645 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 645 L C 2.408 179.273 176.870 -0.008 0.000 1.085 645 L CA 1.073 55.872 54.840 -0.068 0.000 0.755 645 L CB -0.283 41.734 42.059 -0.070 0.000 0.904 645 L HN 0.182 nan 8.230 nan 0.000 0.435 646 E N 0.470 120.666 120.200 -0.007 0.000 2.106 646 E HA -0.265 4.084 4.350 -0.002 0.000 0.192 646 E C 1.997 178.641 176.600 0.073 0.000 0.984 646 E CA 1.384 57.816 56.400 0.054 0.000 0.806 646 E CB 0.047 29.759 29.700 0.020 0.000 0.750 646 E HN 0.413 nan 8.360 nan 0.000 0.458 647 E N -0.532 119.678 120.200 0.016 0.000 2.047 647 E HA -0.180 4.168 4.350 -0.002 0.000 0.191 647 E C 2.022 178.620 176.600 -0.003 0.000 0.987 647 E CA 1.240 57.641 56.400 0.002 0.000 0.799 647 E CB -0.102 29.588 29.700 -0.017 0.000 0.752 647 E HN 0.319 nan 8.360 nan 0.000 0.449 648 M N -0.243 119.343 119.600 -0.023 0.000 2.117 648 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 648 M C 2.266 178.579 176.300 0.021 0.000 1.065 648 M CA 1.505 56.779 55.300 -0.044 0.000 1.114 648 M CB -0.460 32.038 32.600 -0.171 0.000 1.361 648 M HN 0.234 nan 8.290 nan 0.000 0.408 649 Y N 1.444 121.713 120.300 -0.052 0.000 2.133 649 Y HA -0.239 4.310 4.550 -0.002 0.000 0.287 649 Y C 2.565 178.456 175.900 -0.015 0.000 1.134 649 Y CA 1.634 59.718 58.100 -0.026 0.000 1.133 649 Y CB -0.387 38.059 38.460 -0.023 0.000 0.987 649 Y HN 0.163 nan 8.280 nan 0.000 0.502 650 Q N -0.329 119.407 119.800 -0.108 0.000 2.135 650 Q HA -0.154 4.184 4.340 -0.002 0.000 0.204 650 Q C 2.288 178.187 176.000 -0.169 0.000 0.981 650 Q CA 2.301 57.994 55.803 -0.183 0.000 0.856 650 Q CB -1.166 27.558 28.738 -0.023 0.000 0.902 650 Q HN 0.715 nan 8.270 nan 0.000 0.425 651 T N -3.806 110.687 114.554 -0.102 0.000 3.067 651 T HA 0.232 4.581 4.350 -0.002 0.000 0.261 651 T C 1.352 176.003 174.700 -0.083 0.000 1.110 651 T CA 0.885 62.941 62.100 -0.074 0.000 1.113 651 T CB 0.160 69.006 68.868 -0.037 0.000 0.917 651 T HN 0.419 nan 8.240 nan 0.000 0.499 652 G N 1.185 109.916 108.800 -0.114 0.000 2.141 652 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.242 652 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.242 652 G C 1.006 175.896 174.900 -0.016 0.000 0.982 652 G CA 0.817 45.863 45.100 -0.090 0.000 0.662 652 G HN 1.123 nan 8.290 nan 0.000 0.527 653 S N -1.091 114.616 115.700 0.012 0.000 2.501 653 S HA 0.392 4.861 4.470 -0.002 0.000 0.220 653 S C 1.191 175.895 174.600 0.173 0.000 0.997 653 S CA 0.609 58.855 58.200 0.076 0.000 0.919 653 S CB 0.311 63.557 63.200 0.077 0.000 0.778 653 S HN 1.264 nan 8.310 nan 0.000 0.523 654 L N 3.592 124.883 121.223 0.113 0.000 2.601 654 L HA 0.217 4.556 4.340 -0.002 0.000 0.277 654 L C 0.022 177.045 176.870 0.255 0.000 1.219 654 L CA 0.711 55.654 54.840 0.173 0.000 0.915 654 L CB -0.334 41.799 42.059 0.123 0.000 1.160 654 L HN 0.494 nan 8.230 nan 0.000 0.494 655 N N 4.598 123.564 118.700 0.443 0.000 2.549 655 N HA 0.193 4.931 4.740 -0.002 0.000 0.281 655 N C 0.523 176.085 175.510 0.087 0.000 1.084 655 N CA -0.641 52.491 53.050 0.136 0.000 0.862 655 N CB 0.710 39.175 38.487 -0.037 0.000 1.333 655 N HN 0.751 nan 8.380 nan 0.000 0.523 656 L N 2.058 123.312 121.223 0.052 0.000 2.450 656 L HA -0.050 4.289 4.340 -0.002 0.000 0.224 656 L C 1.334 178.183 176.870 -0.036 0.000 1.149 656 L CA 0.619 55.464 54.840 0.008 0.000 0.816 656 L CB -0.277 41.753 42.059 -0.048 0.000 0.932 656 L HN 0.599 nan 8.230 nan 0.000 0.449 657 N N 0.124 118.793 118.700 -0.052 0.000 2.336 657 N HA -0.022 4.717 4.740 -0.002 0.000 0.189 657 N C 0.222 175.679 175.510 -0.088 0.000 1.113 657 N CA 0.173 53.183 53.050 -0.066 0.000 0.858 657 N CB 0.039 38.490 38.487 -0.061 0.000 0.970 657 N HN 0.413 nan 8.380 nan 0.000 0.471 658 N N 1.048 119.668 118.700 -0.132 0.000 2.426 658 N HA 0.005 4.744 4.740 -0.002 0.000 0.257 658 N C 1.072 176.520 175.510 -0.102 0.000 1.002 658 N CA -0.312 52.609 53.050 -0.216 0.000 0.942 658 N CB 1.043 39.175 38.487 -0.592 0.000 1.112 658 N HN -0.198 nan 8.380 nan 0.000 0.499 659 Q N 2.339 122.104 119.800 -0.059 0.000 2.152 659 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 659 Q C 1.746 177.764 176.000 0.031 0.000 0.985 659 Q CA 2.401 58.199 55.803 -0.009 0.000 0.863 659 Q CB -0.158 28.573 28.738 -0.012 0.000 0.904 659 Q HN 0.788 nan 8.270 nan 0.000 0.422 660 S N -1.372 114.350 115.700 0.037 0.000 2.399 660 S HA -0.200 4.268 4.470 -0.002 0.000 0.231 660 S C 1.741 176.456 174.600 0.192 0.000 1.022 660 S CA 1.314 59.574 58.200 0.100 0.000 0.983 660 S CB -0.733 62.534 63.200 0.112 0.000 0.803 660 S HN 0.638 nan 8.310 nan 0.000 0.480 661 H N 1.172 120.246 119.070 0.006 0.000 2.363 661 H HA 0.134 4.689 4.556 -0.002 0.000 0.301 661 H C 2.649 177.989 175.328 0.021 0.000 1.074 661 H CA 1.053 57.108 56.048 0.012 0.000 1.354 661 H CB 0.013 29.781 29.762 0.010 0.000 1.397 661 H HN 0.369 nan 8.280 nan 0.000 0.516 662 R N 0.727 121.319 120.500 0.152 0.000 2.091 662 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 662 R C 1.763 178.127 176.300 0.106 0.000 1.136 662 R CA 1.534 57.701 56.100 0.111 0.000 0.959 662 R CB -0.109 30.236 30.300 0.075 0.000 0.856 662 R HN 0.372 nan 8.270 nan 0.000 0.437 663 D N 0.204 120.652 120.400 0.079 0.000 2.123 663 D HA -0.150 4.488 4.640 -0.002 0.000 0.196 663 D C 1.997 178.323 176.300 0.044 0.000 0.992 663 D CA 1.238 55.269 54.000 0.052 0.000 0.833 663 D CB -0.147 40.673 40.800 0.033 0.000 0.954 663 D HN 0.210 nan 8.370 nan 0.000 0.455 664 R N 0.259 120.785 120.500 0.044 0.000 2.075 664 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 664 R C 2.434 178.748 176.300 0.023 0.000 1.126 664 R CA 0.608 56.717 56.100 0.016 0.000 0.963 664 R CB -0.411 29.881 30.300 -0.013 0.000 0.858 664 R HN 0.093 nan 8.270 nan 0.000 0.435 665 V N 1.516 121.462 119.914 0.055 0.000 2.343 665 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 665 V C 2.263 178.407 176.094 0.083 0.000 1.051 665 V CA 1.708 64.054 62.300 0.076 0.000 1.036 665 V CB -0.372 31.527 31.823 0.126 0.000 0.654 665 V HN 0.284 nan 8.190 nan 0.000 0.451 666 I N 0.635 121.262 120.570 0.094 0.000 2.286 666 I HA -0.166 4.002 4.170 -0.002 0.000 0.248 666 I C 2.551 178.670 176.117 0.003 0.000 1.115 666 I CA 1.592 62.918 61.300 0.043 0.000 1.392 666 I CB -0.832 37.196 38.000 0.047 0.000 1.065 666 I HN 0.416 nan 8.210 nan 0.000 0.418 667 G N 0.915 109.722 108.800 0.011 0.000 2.418 667 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 667 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 667 G C 1.633 176.534 174.900 0.001 0.000 1.158 667 G CA 0.502 45.604 45.100 0.003 0.000 0.771 667 G HN 0.257 nan 8.290 nan 0.000 0.545 668 L N 0.222 121.446 121.223 0.002 0.000 2.093 668 L HA 0.178 4.517 4.340 -0.002 0.000 0.208 668 L C 2.834 179.680 176.870 -0.040 0.000 1.085 668 L CA 1.455 56.293 54.840 -0.004 0.000 0.755 668 L CB -0.316 41.737 42.059 -0.010 0.000 0.904 668 L HN 0.227 nan 8.230 nan 0.000 0.435 669 M N -1.866 117.716 119.600 -0.029 0.000 2.117 669 M HA -0.233 4.245 4.480 -0.002 0.000 0.262 669 M C 2.078 178.340 176.300 -0.063 0.000 1.065 669 M CA 1.593 56.867 55.300 -0.044 0.000 1.114 669 M CB -0.313 32.245 32.600 -0.070 0.000 1.361 669 M HN 0.238 nan 8.290 nan 0.000 0.408 670 M N -0.541 119.021 119.600 -0.063 0.000 2.159 670 M HA -0.129 4.350 4.480 -0.002 0.000 0.263 670 M C 2.159 178.404 176.300 -0.090 0.000 1.063 670 M CA 1.736 56.988 55.300 -0.080 0.000 1.110 670 M CB -1.557 31.011 32.600 -0.054 0.000 1.374 670 M HN 0.262 nan 8.290 nan 0.000 0.411 671 T N 1.164 115.670 114.554 -0.080 0.000 2.708 671 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 671 T C 1.921 176.513 174.700 -0.180 0.000 1.037 671 T CA 1.647 63.671 62.100 -0.127 0.000 1.146 671 T CB -0.352 68.423 68.868 -0.155 0.000 0.865 671 T HN 0.482 nan 8.240 nan 0.000 0.435 672 A N 0.544 123.244 122.820 -0.200 0.000 1.940 672 A HA -0.145 4.173 4.320 -0.002 0.000 0.219 672 A C 2.688 180.310 177.584 0.064 0.000 1.176 672 A CA 1.635 53.560 52.037 -0.187 0.000 0.631 672 A CB -1.290 17.652 19.000 -0.096 0.000 0.814 672 A HN 0.643 nan 8.150 nan 0.000 0.446 673 C N -1.311 117.993 119.300 0.006 0.000 2.466 673 C HA 0.177 4.636 4.460 -0.002 0.000 0.278 673 C C 3.310 178.281 174.990 -0.032 0.000 1.288 673 C CA 0.515 59.534 59.018 0.002 0.000 1.722 673 C CB -1.261 26.438 27.740 -0.069 0.000 2.017 673 C HN 0.713 nan 8.230 nan 0.000 0.488 674 A N 0.422 123.193 122.820 -0.081 0.000 1.978 674 A HA -0.071 4.247 4.320 -0.002 0.000 0.220 674 A C 1.857 179.552 177.584 0.184 0.000 1.170 674 A CA 1.431 53.463 52.037 -0.007 0.000 0.636 674 A CB -0.528 18.481 19.000 0.016 0.000 0.810 674 A HN 0.670 nan 8.150 nan 0.000 0.448 675 L N 0.081 121.390 121.223 0.143 0.000 2.628 675 L HA 0.005 4.344 4.340 -0.002 0.000 0.229 675 L C 2.172 179.197 176.870 0.258 0.000 1.137 675 L CA 0.242 55.209 54.840 0.212 0.000 0.909 675 L CB -0.336 41.810 42.059 0.146 0.000 1.137 675 L HN 0.697 nan 8.230 nan 0.000 0.470 676 C N -1.409 118.030 119.300 0.232 0.000 2.421 676 C HA -0.119 4.340 4.460 -0.002 0.000 0.296 676 C C 2.992 178.079 174.990 0.162 0.000 1.470 676 C CA 0.468 59.611 59.018 0.208 0.000 1.779 676 C CB -1.385 26.458 27.740 0.173 0.000 1.715 676 C HN 0.671 nan 8.230 nan 0.000 0.564 677 S N 1.924 117.731 115.700 0.177 0.000 2.442 677 S HA -0.143 4.325 4.470 -0.002 0.000 0.236 677 S C 1.545 176.248 174.600 0.172 0.000 1.007 677 S CA 1.489 59.780 58.200 0.152 0.000 0.965 677 S CB -1.048 62.243 63.200 0.152 0.000 0.773 677 S HN 1.389 nan 8.310 nan 0.000 0.504 678 V N 0.517 120.544 119.914 0.188 0.000 3.573 678 V HA 0.226 4.345 4.120 -0.002 0.000 0.270 678 V C 1.677 177.858 176.094 0.145 0.000 1.221 678 V CA 1.069 63.508 62.300 0.232 0.000 1.163 678 V CB -1.294 30.568 31.823 0.065 0.000 0.847 678 V HN 0.733 nan 8.190 nan 0.000 0.468 679 T N -3.476 111.111 114.554 0.055 0.000 3.129 679 T HA 0.354 4.703 4.350 -0.002 0.000 0.267 679 T C 0.592 175.346 174.700 0.090 0.000 1.018 679 T CA -0.508 61.574 62.100 -0.030 0.000 0.903 679 T CB 0.201 68.951 68.868 -0.197 0.000 1.067 679 T HN 0.355 nan 8.240 nan 0.000 0.549 680 K N 1.071 121.553 120.400 0.135 0.000 2.240 680 K HA 0.545 4.864 4.320 -0.002 0.000 0.237 680 K C 0.383 177.078 176.600 0.158 0.000 1.027 680 K CA -1.030 55.349 56.287 0.154 0.000 0.937 680 K CB 0.759 33.321 32.500 0.104 0.000 1.171 680 K HN 0.226 nan 8.250 nan 0.000 0.479 681 L N 1.325 122.637 121.223 0.148 0.000 2.461 681 L HA 0.004 4.343 4.340 -0.002 0.000 0.272 681 L C 2.073 179.034 176.870 0.152 0.000 1.197 681 L CA -0.198 54.722 54.840 0.133 0.000 0.836 681 L CB 0.313 42.432 42.059 0.100 0.000 1.105 681 L HN 0.695 nan 8.230 nan 0.000 0.477 682 W N 4.364 125.645 121.300 -0.032 0.000 2.277 682 W HA -0.225 4.433 4.660 -0.002 0.000 0.327 682 W C -0.884 175.585 176.519 -0.082 0.000 1.284 682 W CA 1.751 59.049 57.345 -0.080 0.000 1.277 682 W CB -1.092 28.292 29.460 -0.126 0.000 1.141 682 W HN 0.507 nan 8.180 nan 0.000 0.482 683 P HA -0.202 nan 4.420 nan 0.000 0.216 683 P C 1.757 178.860 177.300 -0.329 0.000 1.150 683 P CA 2.239 65.103 63.100 -0.394 0.000 0.837 683 P CB -0.292 31.310 31.700 -0.164 0.000 0.786 684 V N -0.856 118.949 119.914 -0.182 0.000 2.379 684 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 684 V C 2.307 178.322 176.094 -0.132 0.000 1.044 684 V CA 2.385 64.609 62.300 -0.127 0.000 1.036 684 V CB -1.768 30.021 31.823 -0.057 0.000 0.664 684 V HN 0.168 nan 8.190 nan 0.000 0.453 685 T N -0.310 114.175 114.554 -0.115 0.000 2.720 685 T HA -0.262 4.087 4.350 -0.002 0.000 0.268 685 T C 1.963 176.560 174.700 -0.172 0.000 1.037 685 T CA 1.963 64.043 62.100 -0.034 0.000 1.144 685 T CB -0.196 68.762 68.868 0.150 0.000 0.864 685 T HN 0.441 nan 8.240 nan 0.000 0.444 686 K N 0.617 120.667 120.400 -0.584 0.000 2.057 686 K HA 0.013 4.332 4.320 -0.002 0.000 0.206 686 K C 2.256 178.686 176.600 -0.284 0.000 1.050 686 K CA 0.995 56.892 56.287 -0.650 0.000 0.935 686 K CB -0.249 31.526 32.500 -1.209 0.000 0.715 686 K HN 0.288 nan 8.250 nan 0.000 0.439 687 L N 0.375 121.445 121.223 -0.255 0.000 2.083 687 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 687 L C 2.361 179.175 176.870 -0.093 0.000 1.083 687 L CA 1.435 56.187 54.840 -0.147 0.000 0.752 687 L CB -0.538 41.442 42.059 -0.132 0.000 0.899 687 L HN 0.261 nan 8.230 nan 0.000 0.433 688 T N -0.174 114.332 114.554 -0.080 0.000 2.821 688 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 688 T C 2.013 176.645 174.700 -0.113 0.000 1.046 688 T CA 1.136 63.203 62.100 -0.056 0.000 1.139 688 T CB -0.148 68.718 68.868 -0.002 0.000 0.871 688 T HN 0.433 nan 8.240 nan 0.000 0.454 689 A N 2.476 125.273 122.820 -0.038 0.000 1.940 689 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 689 A C 2.216 179.810 177.584 0.016 0.000 1.176 689 A CA 1.473 53.529 52.037 0.032 0.000 0.631 689 A CB -0.584 18.591 19.000 0.291 0.000 0.814 689 A HN 0.387 nan 8.150 nan 0.000 0.446 690 N N 0.795 119.481 118.700 -0.022 0.000 2.166 690 N HA -0.132 4.606 4.740 -0.002 0.000 0.186 690 N C 1.094 176.526 175.510 -0.131 0.000 1.019 690 N CA 1.600 54.618 53.050 -0.053 0.000 0.856 690 N CB -0.449 38.018 38.487 -0.033 0.000 0.993 690 N HN 0.491 nan 8.380 nan 0.000 0.426 691 D N 0.835 121.150 120.400 -0.141 0.000 2.117 691 D HA -0.024 4.615 4.640 -0.002 0.000 0.198 691 D C 2.165 178.277 176.300 -0.314 0.000 0.982 691 D CA 0.409 54.313 54.000 -0.159 0.000 0.828 691 D CB -0.214 40.548 40.800 -0.063 0.000 0.967 691 D HN 0.274 nan 8.370 nan 0.000 0.464 692 I N 0.209 120.457 120.570 -0.537 0.000 2.127 692 I HA -0.326 3.843 4.170 -0.002 0.000 0.241 692 I C 2.272 178.024 176.117 -0.608 0.000 1.075 692 I CA 1.294 62.093 61.300 -0.835 0.000 1.334 692 I CB -0.360 37.056 38.000 -0.973 0.000 1.040 692 I HN -0.003 nan 8.210 nan 0.000 0.405 693 Y N 0.544 120.510 120.300 -0.557 0.000 2.293 693 Y HA -0.170 4.379 4.550 -0.002 0.000 0.291 693 Y C 2.601 177.848 175.900 -1.089 0.000 1.137 693 Y CA 1.143 58.680 58.100 -0.938 0.000 1.202 693 Y CB -0.565 37.094 38.460 -1.335 0.000 0.990 693 Y HN 0.129 nan 8.280 nan 0.000 0.537 694 A N 0.080 122.582 122.820 -0.529 0.000 1.908 694 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 694 A C 2.138 179.631 177.584 -0.152 0.000 1.181 694 A CA 2.046 53.962 52.037 -0.202 0.000 0.627 694 A CB -0.719 18.229 19.000 -0.087 0.000 0.818 694 A HN 0.534 nan 8.150 nan 0.000 0.445 695 E N -1.383 118.653 120.200 -0.272 0.000 2.047 695 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 695 E C 1.662 178.078 176.600 -0.306 0.000 0.987 695 E CA 1.196 57.410 56.400 -0.310 0.000 0.799 695 E CB -0.222 29.227 29.700 -0.419 0.000 0.752 695 E HN 0.560 nan 8.360 nan 0.000 0.449 696 F N -0.426 119.367 119.950 -0.262 0.000 2.171 696 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 696 F C 1.922 177.740 175.800 0.030 0.000 1.090 696 F CA 0.805 58.702 58.000 -0.172 0.000 1.293 696 F CB -0.447 38.381 39.000 -0.287 0.000 1.013 696 F HN 0.239 nan 8.300 nan 0.000 0.486 697 W N -0.012 121.383 121.300 0.158 0.000 2.402 697 W HA 0.010 4.668 4.660 -0.003 0.000 0.286 697 W C 2.518 179.062 176.519 0.041 0.000 1.221 697 W CA 1.000 58.411 57.345 0.111 0.000 1.257 697 W CB -1.613 27.910 29.460 0.104 0.000 1.120 697 W HN -0.011 nan 8.180 nan 0.000 0.551 698 A N 0.098 123.026 122.820 0.180 0.000 1.930 698 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 698 A C 1.983 179.538 177.584 -0.048 0.000 1.175 698 A CA 1.853 53.910 52.037 0.033 0.000 0.627 698 A CB -0.772 18.181 19.000 -0.078 0.000 0.815 698 A HN 0.370 nan 8.150 nan 0.000 0.443 699 E N -0.404 119.734 120.200 -0.103 0.000 2.072 699 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 699 E C 2.056 178.746 176.600 0.150 0.000 0.985 699 E CA 0.998 57.321 56.400 -0.129 0.000 0.801 699 E CB -0.445 29.204 29.700 -0.085 0.000 0.750 699 E HN 0.481 nan 8.360 nan 0.000 0.452 700 G N 0.857 109.789 108.800 0.219 0.000 2.440 700 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 700 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 700 G C 1.179 176.198 174.900 0.199 0.000 1.154 700 G CA 1.067 46.314 45.100 0.245 0.000 0.767 700 G HN 0.254 nan 8.290 nan 0.000 0.552 701 D N 0.645 121.141 120.400 0.160 0.000 2.104 701 D HA -0.074 4.564 4.640 -0.002 0.000 0.194 701 D C 2.466 178.851 176.300 0.141 0.000 0.994 701 D CA 0.837 54.912 54.000 0.124 0.000 0.830 701 D CB -0.147 40.711 40.800 0.097 0.000 0.959 701 D HN 0.213 nan 8.370 nan 0.000 0.452 702 E N 0.132 120.427 120.200 0.160 0.000 2.110 702 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 702 E C 2.262 179.009 176.600 0.245 0.000 0.988 702 E CA 0.485 57.003 56.400 0.195 0.000 0.804 702 E CB -0.247 29.602 29.700 0.248 0.000 0.745 702 E HN 0.425 nan 8.360 nan 0.000 0.458 703 M N 0.473 120.265 119.600 0.321 0.000 2.086 703 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 703 M C 2.212 178.682 176.300 0.283 0.000 1.067 703 M CA 1.492 57.024 55.300 0.386 0.000 1.116 703 M CB -0.279 32.577 32.600 0.426 0.000 1.348 703 M HN -0.048 nan 8.290 nan 0.000 0.407 704 K N 0.435 120.959 120.400 0.206 0.000 2.063 704 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 704 K C 2.003 178.683 176.600 0.133 0.000 1.048 704 K CA 1.466 57.841 56.287 0.147 0.000 0.928 704 K CB -0.355 32.211 32.500 0.110 0.000 0.713 704 K HN 0.276 nan 8.250 nan 0.000 0.442 705 K N 1.307 121.787 120.400 0.134 0.000 2.211 705 K HA -0.119 4.199 4.320 -0.002 0.000 0.204 705 K C 1.459 178.135 176.600 0.126 0.000 1.047 705 K CA 1.045 57.399 56.287 0.112 0.000 0.935 705 K CB 0.068 32.631 32.500 0.104 0.000 0.728 705 K HN 0.113 nan 8.250 nan 0.000 0.452 706 L N -0.376 120.954 121.223 0.178 0.000 2.628 706 L HA 0.220 4.559 4.340 -0.002 0.000 0.229 706 L C 0.946 177.930 176.870 0.190 0.000 1.137 706 L CA 0.317 55.286 54.840 0.216 0.000 0.909 706 L CB 0.528 42.800 42.059 0.356 0.000 1.137 706 L HN 0.520 nan 8.230 nan 0.000 0.470 707 G N 0.549 109.437 108.800 0.146 0.000 2.157 707 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 707 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 707 G C 0.055 175.007 174.900 0.087 0.000 0.979 707 G CA -0.358 44.800 45.100 0.097 0.000 0.650 707 G HN 0.145 nan 8.290 nan 0.000 0.529 708 I N 1.092 121.746 120.570 0.140 0.000 2.389 708 I HA 0.379 4.548 4.170 -0.002 0.000 0.288 708 I C -0.014 176.187 176.117 0.140 0.000 0.999 708 I CA -1.348 60.017 61.300 0.109 0.000 1.129 708 I CB 1.510 39.566 38.000 0.095 0.000 1.288 708 I HN -0.028 nan 8.210 nan 0.000 0.444 709 Q N 7.177 127.033 119.800 0.094 0.000 2.304 709 Q HA 0.328 4.666 4.340 -0.002 0.000 0.260 709 Q C -2.062 174.009 176.000 0.117 0.000 0.965 709 Q CA -1.422 54.439 55.803 0.097 0.000 0.898 709 Q CB 0.647 29.423 28.738 0.064 0.000 1.196 709 Q HN 0.391 nan 8.270 nan 0.000 0.402 710 P HA 0.214 nan 4.420 nan 0.000 0.276 710 P C 0.175 177.547 177.300 0.120 0.000 1.252 710 P CA -0.501 62.696 63.100 0.162 0.000 0.802 710 P CB 0.737 32.555 31.700 0.197 0.000 1.035 711 I N -2.238 118.400 120.570 0.114 0.000 2.938 711 I HA 0.143 4.312 4.170 -0.002 0.000 0.285 711 I C -1.616 174.556 176.117 0.092 0.000 1.182 711 I CA -1.975 59.374 61.300 0.081 0.000 1.388 711 I CB -0.528 37.507 38.000 0.058 0.000 1.390 711 I HN 0.109 nan 8.210 nan 0.000 0.600 712 P HA -0.238 nan 4.420 nan 0.000 0.216 712 P C 1.868 179.259 177.300 0.151 0.000 1.154 712 P CA 1.709 64.863 63.100 0.090 0.000 0.865 712 P CB -0.028 31.711 31.700 0.065 0.000 0.789 713 M N -1.765 117.912 119.600 0.129 0.000 2.149 713 M HA -0.161 4.317 4.480 -0.002 0.000 0.261 713 M C 1.419 177.893 176.300 0.290 0.000 1.064 713 M CA 1.930 57.335 55.300 0.175 0.000 1.102 713 M CB -0.315 32.254 32.600 -0.052 0.000 1.369 713 M HN -0.087 nan 8.290 nan 0.000 0.408 714 M N -0.574 119.169 119.600 0.238 0.000 2.431 714 M HA 0.090 4.569 4.480 -0.002 0.000 0.237 714 M C -0.329 176.238 176.300 0.444 0.000 1.130 714 M CA -0.036 55.494 55.300 0.384 0.000 1.002 714 M CB 0.014 32.778 32.600 0.274 0.000 1.524 714 M HN -0.016 nan 8.290 nan 0.000 0.482 715 D N 1.522 122.107 120.400 0.309 0.000 2.373 715 D HA 0.120 4.759 4.640 -0.002 0.000 0.227 715 D C 1.052 177.224 176.300 -0.212 0.000 1.091 715 D CA -0.147 53.905 54.000 0.088 0.000 0.840 715 D CB 0.914 41.747 40.800 0.055 0.000 1.060 715 D HN 0.348 nan 8.370 nan 0.000 0.502 716 R N 2.312 122.490 120.500 -0.537 0.000 2.237 716 R HA -0.054 4.285 4.340 -0.002 0.000 0.219 716 R C 0.059 175.945 176.300 -0.690 0.000 1.080 716 R CA 0.777 56.135 56.100 -1.237 0.000 0.995 716 R CB 0.126 29.877 30.300 -0.916 0.000 0.875 716 R HN 0.141 nan 8.270 nan 0.000 0.462 717 D N 1.062 121.255 120.400 -0.345 0.000 2.349 717 D HA 0.021 4.660 4.640 -0.002 0.000 0.224 717 D C 0.223 176.425 176.300 -0.163 0.000 1.029 717 D CA 0.713 54.583 54.000 -0.216 0.000 0.879 717 D CB 0.382 41.109 40.800 -0.122 0.000 0.906 717 D HN 0.357 nan 8.370 nan 0.000 0.528 718 K N 0.203 120.499 120.400 -0.173 0.000 2.758 718 K HA 0.184 4.503 4.320 -0.002 0.000 0.208 718 K C 1.123 177.689 176.600 -0.057 0.000 1.091 718 K CA -0.167 56.075 56.287 -0.076 0.000 1.059 718 K CB 0.905 33.399 32.500 -0.010 0.000 0.801 718 K HN -0.096 nan 8.250 nan 0.000 0.470 719 K N 0.876 121.188 120.400 -0.146 0.000 2.160 719 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 719 K C 0.843 177.440 176.600 -0.005 0.000 1.047 719 K CA 1.356 57.611 56.287 -0.053 0.000 0.930 719 K CB 0.038 32.449 32.500 -0.148 0.000 0.720 719 K HN 0.159 nan 8.250 nan 0.000 0.450 720 D N 1.091 121.479 120.400 -0.021 0.000 2.309 720 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 720 D C 1.111 177.414 176.300 0.006 0.000 0.968 720 D CA 1.037 55.037 54.000 0.000 0.000 0.882 720 D CB 0.007 40.805 40.800 -0.004 0.000 0.918 720 D HN 0.389 nan 8.370 nan 0.000 0.503 721 E N -0.086 120.115 120.200 0.001 0.000 2.489 721 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 721 E C 1.986 178.569 176.600 -0.029 0.000 1.057 721 E CA -0.184 56.218 56.400 0.003 0.000 0.866 721 E CB 0.555 30.268 29.700 0.021 0.000 0.916 721 E HN 0.049 nan 8.360 nan 0.000 0.500 722 V N 1.720 121.584 119.914 -0.083 0.000 2.287 722 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 722 V C -0.749 175.190 176.094 -0.258 0.000 1.053 722 V CA 2.045 64.194 62.300 -0.252 0.000 1.027 722 V CB -1.229 30.324 31.823 -0.449 0.000 0.646 722 V HN 0.219 nan 8.190 nan 0.000 0.447 723 P HA -0.163 nan 4.420 nan 0.000 0.215 723 P C 1.827 179.053 177.300 -0.123 0.000 1.153 723 P CA 1.256 64.319 63.100 -0.061 0.000 0.853 723 P CB -0.075 31.740 31.700 0.193 0.000 0.788 724 Q N -1.045 118.725 119.800 -0.049 0.000 2.167 724 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 724 Q C 2.341 178.317 176.000 -0.041 0.000 0.970 724 Q CA 1.812 57.599 55.803 -0.026 0.000 0.855 724 Q CB -1.308 27.432 28.738 0.003 0.000 0.911 724 Q HN 0.262 nan 8.270 nan 0.000 0.438 725 G N 0.573 109.337 108.800 -0.060 0.000 2.402 725 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 725 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 725 G C 1.428 176.314 174.900 -0.023 0.000 1.162 725 G CA 0.349 45.443 45.100 -0.010 0.000 0.777 725 G HN 0.230 nan 8.290 nan 0.000 0.539 726 Q N -0.332 119.328 119.800 -0.232 0.000 2.123 726 Q HA 0.016 4.355 4.340 -0.002 0.000 0.199 726 Q C 2.582 178.528 176.000 -0.089 0.000 0.966 726 Q CA 0.650 56.265 55.803 -0.313 0.000 0.845 726 Q CB -0.568 27.383 28.738 -1.312 0.000 0.907 726 Q HN 0.463 nan 8.270 nan 0.000 0.439 727 L N 0.559 121.681 121.223 -0.168 0.000 2.012 727 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 727 L C 2.082 179.016 176.870 0.106 0.000 1.073 727 L CA 2.408 57.235 54.840 -0.021 0.000 0.748 727 L CB -1.092 40.964 42.059 -0.004 0.000 0.891 727 L HN 0.211 nan 8.230 nan 0.000 0.431 728 G N -1.381 107.478 108.800 0.099 0.000 2.422 728 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 728 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 728 G C 1.562 176.575 174.900 0.188 0.000 1.146 728 G CA 0.847 46.021 45.100 0.124 0.000 0.769 728 G HN 0.479 nan 8.290 nan 0.000 0.547 729 F N 0.329 120.338 119.950 0.099 0.000 2.146 729 F HA 0.012 4.537 4.527 -0.003 0.000 0.298 729 F C 2.396 178.280 175.800 0.140 0.000 1.096 729 F CA 0.921 58.983 58.000 0.104 0.000 1.275 729 F CB -0.130 38.908 39.000 0.064 0.000 1.008 729 F HN 0.158 nan 8.300 nan 0.000 0.480 730 Y N 0.782 121.097 120.300 0.025 0.000 2.200 730 Y HA -0.199 4.349 4.550 -0.002 0.000 0.290 730 Y C 2.454 178.322 175.900 -0.055 0.000 1.137 730 Y CA 1.699 59.786 58.100 -0.022 0.000 1.163 730 Y CB -0.990 37.546 38.460 0.127 0.000 0.988 730 Y HN 0.099 nan 8.280 nan 0.000 0.518 731 N N -0.482 118.311 118.700 0.156 0.000 2.216 731 N HA -0.089 4.649 4.740 -0.002 0.000 0.183 731 N C 1.888 177.428 175.510 0.049 0.000 1.017 731 N CA 1.324 54.431 53.050 0.094 0.000 0.861 731 N CB -0.410 38.131 38.487 0.091 0.000 0.986 731 N HN 0.341 nan 8.380 nan 0.000 0.428 732 A N -0.082 122.758 122.820 0.032 0.000 2.081 732 A HA 0.171 4.490 4.320 -0.002 0.000 0.214 732 A C 2.038 179.660 177.584 0.063 0.000 1.158 732 A CA 0.715 52.799 52.037 0.078 0.000 0.724 732 A CB 0.268 19.344 19.000 0.126 0.000 0.826 732 A HN 0.103 nan 8.150 nan 0.000 0.463 733 V N -2.084 117.681 119.914 -0.248 0.000 3.278 733 V HA 0.195 4.314 4.120 -0.002 0.000 0.215 733 V C 2.640 178.364 176.094 -0.617 0.000 1.287 733 V CA 0.655 62.648 62.300 -0.511 0.000 1.302 733 V CB -0.845 30.404 31.823 -0.957 0.000 1.228 733 V HN 0.378 nan 8.190 nan 0.000 0.523 734 A N 0.863 123.233 122.820 -0.751 0.000 1.851 734 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 734 A C 2.112 179.627 177.584 -0.116 0.000 1.195 734 A CA 2.155 53.922 52.037 -0.449 0.000 0.622 734 A CB -0.632 18.064 19.000 -0.506 0.000 0.831 734 A HN 0.383 nan 8.150 nan 0.000 0.444 735 I N 0.152 120.707 120.570 -0.025 0.000 2.163 735 I HA -0.161 4.007 4.170 -0.002 0.000 0.243 735 I C -0.358 175.784 176.117 0.041 0.000 1.085 735 I CA 1.701 63.050 61.300 0.082 0.000 1.347 735 I CB -2.438 35.624 38.000 0.104 0.000 1.044 735 I HN 0.185 nan 8.210 nan 0.000 0.408 736 P HA -0.124 nan 4.420 nan 0.000 0.215 736 P C 2.201 179.505 177.300 0.007 0.000 1.153 736 P CA 1.239 64.357 63.100 0.031 0.000 0.853 736 P CB -0.091 31.655 31.700 0.078 0.000 0.788 737 C N -1.342 117.908 119.300 -0.083 0.000 2.413 737 C HA -0.204 4.255 4.460 -0.002 0.000 0.278 737 C C 2.461 177.282 174.990 -0.282 0.000 1.224 737 C CA 1.019 59.905 59.018 -0.219 0.000 1.732 737 C CB -1.967 25.376 27.740 -0.662 0.000 2.050 737 C HN 0.174 nan 8.230 nan 0.000 0.463 738 Y N 0.923 121.176 120.300 -0.078 0.000 2.373 738 Y HA -0.076 4.473 4.550 -0.002 0.000 0.293 738 Y C 2.817 178.675 175.900 -0.069 0.000 1.129 738 Y CA 1.685 59.738 58.100 -0.078 0.000 1.226 738 Y CB -0.629 37.781 38.460 -0.084 0.000 1.000 738 Y HN 0.341 nan 8.280 nan 0.000 0.549 739 T N -1.027 113.565 114.554 0.063 0.000 2.737 739 T HA -0.160 4.189 4.350 -0.002 0.000 0.265 739 T C 1.909 176.580 174.700 -0.048 0.000 1.038 739 T CA 1.983 64.093 62.100 0.017 0.000 1.144 739 T CB -0.484 68.396 68.868 0.021 0.000 0.866 739 T HN 0.332 nan 8.240 nan 0.000 0.434 740 T N 2.262 116.778 114.554 -0.064 0.000 2.821 740 T HA 0.018 4.367 4.350 -0.002 0.000 0.267 740 T C 1.898 176.512 174.700 -0.143 0.000 1.046 740 T CA 0.635 62.660 62.100 -0.126 0.000 1.139 740 T CB -0.411 68.404 68.868 -0.089 0.000 0.871 740 T HN 0.095 nan 8.240 nan 0.000 0.454 741 L N 1.140 122.313 121.223 -0.084 0.000 2.046 741 L HA -0.075 4.263 4.340 -0.002 0.000 0.208 741 L C 2.467 179.305 176.870 -0.054 0.000 1.077 741 L CA 1.753 56.560 54.840 -0.055 0.000 0.747 741 L CB -0.997 41.050 42.059 -0.020 0.000 0.896 741 L HN 0.163 nan 8.230 nan 0.000 0.432 742 T N -0.924 113.600 114.554 -0.050 0.000 2.915 742 T HA -0.160 4.188 4.350 -0.002 0.000 0.269 742 T C 1.779 176.420 174.700 -0.099 0.000 1.071 742 T CA 1.399 63.466 62.100 -0.054 0.000 1.132 742 T CB -0.102 68.745 68.868 -0.036 0.000 0.878 742 T HN 0.497 nan 8.240 nan 0.000 0.479 743 Q N 0.240 119.920 119.800 -0.201 0.000 2.079 743 Q HA 0.065 4.403 4.340 -0.002 0.000 0.200 743 Q C 2.252 178.041 176.000 -0.351 0.000 0.974 743 Q CA 1.108 56.686 55.803 -0.375 0.000 0.840 743 Q CB -0.218 28.025 28.738 -0.824 0.000 0.898 743 Q HN 0.504 nan 8.270 nan 0.000 0.430 744 I N 0.141 120.539 120.570 -0.287 0.000 2.333 744 I HA -0.120 4.049 4.170 -0.002 0.000 0.246 744 I C 0.676 176.780 176.117 -0.023 0.000 1.106 744 I CA 0.799 62.023 61.300 -0.126 0.000 1.411 744 I CB 0.311 38.261 38.000 -0.084 0.000 1.082 744 I HN 0.074 nan 8.210 nan 0.000 0.420 745 L N 1.203 122.421 121.223 -0.009 0.000 2.433 745 L HA 0.278 4.617 4.340 -0.002 0.000 0.256 745 L C -1.888 175.000 176.870 0.029 0.000 1.063 745 L CA -1.433 53.432 54.840 0.042 0.000 0.922 745 L CB 1.030 43.148 42.059 0.098 0.000 1.238 745 L HN -0.179 nan 8.230 nan 0.000 0.466 746 P HA -0.151 nan 4.420 nan 0.000 0.217 746 P C -1.355 175.966 177.300 0.035 0.000 1.151 746 P CA 1.379 64.493 63.100 0.023 0.000 0.849 746 P CB -0.558 31.162 31.700 0.033 0.000 0.787 747 P HA -0.100 nan 4.420 nan 0.000 0.228 747 P C 1.062 178.431 177.300 0.115 0.000 1.151 747 P CA 1.565 64.737 63.100 0.120 0.000 0.770 747 P CB -0.835 30.959 31.700 0.156 0.000 0.786 748 T N -4.369 110.188 114.554 0.004 0.000 3.169 748 T HA 0.052 4.401 4.350 -0.002 0.000 0.250 748 T C 1.549 176.044 174.700 -0.342 0.000 1.111 748 T CA -0.064 61.885 62.100 -0.253 0.000 1.010 748 T CB -0.582 68.219 68.868 -0.113 0.000 0.984 748 T HN 0.154 nan 8.240 nan 0.000 0.537 749 E N 2.042 122.141 120.200 -0.169 0.000 2.147 749 E HA -0.140 4.209 4.350 -0.002 0.000 0.199 749 E C -0.806 175.685 176.600 -0.182 0.000 1.005 749 E CA 1.362 57.686 56.400 -0.126 0.000 0.810 749 E CB -0.781 28.890 29.700 -0.048 0.000 0.736 749 E HN 0.440 nan 8.360 nan 0.000 0.460 750 P HA -0.166 nan 4.420 nan 0.000 0.218 750 P C 1.161 178.301 177.300 -0.266 0.000 1.148 750 P CA 1.121 64.109 63.100 -0.187 0.000 0.822 750 P CB -0.036 31.625 31.700 -0.065 0.000 0.784 751 L N -1.714 119.220 121.223 -0.481 0.000 2.046 751 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 751 L C 2.325 178.917 176.870 -0.463 0.000 1.077 751 L CA 1.033 55.582 54.840 -0.486 0.000 0.747 751 L CB -1.003 40.743 42.059 -0.522 0.000 0.896 751 L HN 0.028 nan 8.230 nan 0.000 0.432 752 L N 0.303 121.366 121.223 -0.267 0.000 2.056 752 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 752 L C 2.547 179.367 176.870 -0.084 0.000 1.078 752 L CA 1.794 56.563 54.840 -0.119 0.000 0.749 752 L CB -0.612 41.437 42.059 -0.016 0.000 0.901 752 L HN 0.127 nan 8.230 nan 0.000 0.433 753 K N -0.620 119.731 120.400 -0.081 0.000 2.057 753 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 753 K C 1.978 178.561 176.600 -0.028 0.000 1.049 753 K CA 1.387 57.651 56.287 -0.038 0.000 0.931 753 K CB -0.243 32.238 32.500 -0.031 0.000 0.714 753 K HN 0.447 nan 8.250 nan 0.000 0.440 754 A N 0.779 123.568 122.820 -0.052 0.000 1.902 754 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 754 A C 2.456 180.059 177.584 0.031 0.000 1.181 754 A CA 1.609 53.641 52.037 -0.009 0.000 0.623 754 A CB -1.231 17.763 19.000 -0.010 0.000 0.818 754 A HN 0.643 nan 8.150 nan 0.000 0.443 755 C N -0.340 118.939 119.300 -0.036 0.000 2.432 755 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 755 C C 2.879 178.002 174.990 0.221 0.000 1.249 755 C CA 1.387 60.460 59.018 0.092 0.000 1.725 755 C CB -1.337 26.378 27.740 -0.042 0.000 2.028 755 C HN 0.648 nan 8.230 nan 0.000 0.477 756 R N 0.395 120.964 120.500 0.115 0.000 2.096 756 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 756 R C 1.806 178.143 176.300 0.062 0.000 1.127 756 R CA 1.952 58.112 56.100 0.101 0.000 0.968 756 R CB -0.414 29.917 30.300 0.052 0.000 0.861 756 R HN 0.592 nan 8.270 nan 0.000 0.440 757 D N 0.170 120.594 120.400 0.040 0.000 2.117 757 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 757 D C 1.459 177.726 176.300 -0.054 0.000 0.987 757 D CA 1.036 55.028 54.000 -0.013 0.000 0.829 757 D CB -0.292 40.505 40.800 -0.004 0.000 0.961 757 D HN 0.159 nan 8.370 nan 0.000 0.460 758 N N 0.463 119.203 118.700 0.066 0.000 2.331 758 N HA -0.089 4.650 4.740 -0.002 0.000 0.180 758 N C 1.863 177.296 175.510 -0.129 0.000 1.019 758 N CA 0.130 53.209 53.050 0.048 0.000 0.881 758 N CB -0.166 38.584 38.487 0.438 0.000 0.972 758 N HN 0.165 nan 8.380 nan 0.000 0.435 759 L N 0.859 122.065 121.223 -0.029 0.000 2.046 759 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 759 L C 2.303 179.098 176.870 -0.125 0.000 1.077 759 L CA 1.590 56.350 54.840 -0.133 0.000 0.747 759 L CB -1.178 40.928 42.059 0.079 0.000 0.896 759 L HN 0.005 nan 8.230 nan 0.000 0.432 760 S N -1.383 114.238 115.700 -0.132 0.000 2.382 760 S HA -0.194 4.274 4.470 -0.002 0.000 0.228 760 S C 1.947 176.362 174.600 -0.308 0.000 1.027 760 S CA 1.105 59.206 58.200 -0.166 0.000 0.991 760 S CB -0.236 62.879 63.200 -0.142 0.000 0.823 760 S HN 0.601 nan 8.310 nan 0.000 0.469 761 Q N -0.270 119.203 119.800 -0.545 0.000 2.119 761 Q HA -0.068 4.271 4.340 -0.002 0.000 0.201 761 Q C 1.792 177.271 176.000 -0.870 0.000 0.972 761 Q CA 1.291 56.481 55.803 -1.021 0.000 0.847 761 Q CB -0.534 26.975 28.738 -2.050 0.000 0.903 761 Q HN 0.766 nan 8.270 nan 0.000 0.433 762 W N 1.496 122.481 121.300 -0.526 0.000 2.402 762 W HA -0.112 4.548 4.660 -0.001 0.000 0.286 762 W C 2.100 178.509 176.519 -0.184 0.000 1.221 762 W CA 0.612 57.798 57.345 -0.265 0.000 1.257 762 W CB 0.107 29.419 29.460 -0.247 0.000 1.120 762 W HN 0.261 nan 8.180 nan 0.000 0.551 763 E N 0.334 120.542 120.200 0.013 0.000 2.106 763 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 763 E C 1.906 178.483 176.600 -0.037 0.000 0.984 763 E CA 1.013 57.411 56.400 -0.002 0.000 0.806 763 E CB -0.229 29.452 29.700 -0.031 0.000 0.750 763 E HN 0.319 nan 8.360 nan 0.000 0.458 764 K N 0.542 120.870 120.400 -0.120 0.000 2.057 764 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 764 K C 2.205 178.765 176.600 -0.068 0.000 1.049 764 K CA 0.958 57.170 56.287 -0.124 0.000 0.931 764 K CB -0.036 32.332 32.500 -0.220 0.000 0.714 764 K HN -0.020 nan 8.250 nan 0.000 0.440 765 V N 1.938 121.823 119.914 -0.049 0.000 2.295 765 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 765 V C 2.178 178.320 176.094 0.080 0.000 1.049 765 V CA 1.691 64.022 62.300 0.052 0.000 1.024 765 V CB -0.393 31.538 31.823 0.180 0.000 0.648 765 V HN 0.286 nan 8.190 nan 0.000 0.447 766 I N -0.472 120.154 120.570 0.094 0.000 2.335 766 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 766 I C 2.618 178.758 176.117 0.038 0.000 1.129 766 I CA 1.538 62.881 61.300 0.073 0.000 1.402 766 I CB -0.415 37.626 38.000 0.068 0.000 1.069 766 I HN 0.230 nan 8.210 nan 0.000 0.424 767 R N 0.594 121.104 120.500 0.018 0.000 2.276 767 R HA 0.046 4.384 4.340 -0.002 0.000 0.203 767 R C 1.333 177.636 176.300 0.006 0.000 1.017 767 R CA 0.783 56.886 56.100 0.005 0.000 1.010 767 R CB 0.058 30.352 30.300 -0.010 0.000 0.900 767 R HN 0.532 nan 8.270 nan 0.000 0.469 768 G N 1.344 110.151 108.800 0.012 0.000 2.134 768 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.209 768 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.209 768 G C -0.062 174.840 174.900 0.003 0.000 0.993 768 G CA -0.221 44.886 45.100 0.013 0.000 0.669 768 G HN 0.400 nan 8.290 nan 0.000 0.519 769 E N 0.911 121.105 120.200 -0.010 0.000 2.542 769 E HA 0.231 4.580 4.350 -0.002 0.000 0.224 769 E C 1.000 177.586 176.600 -0.024 0.000 1.110 769 E CA -0.027 56.360 56.400 -0.023 0.000 1.350 769 E CB 0.150 29.824 29.700 -0.044 0.000 1.302 769 E HN 0.860 nan 8.360 nan 0.000 0.435 770 E N 0.000 120.203 120.200 0.004 0.000 2.725 770 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 770 E CA 0.000 56.418 56.400 0.030 0.000 0.976 770 E CB 0.000 29.735 29.700 0.058 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440