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 3is0_1_X DATA FIRST_RESID 392 DATA SEQUENCE AQSGRNVNHL VFANTSYEIL GGGKKYNQVF MTMDGKLKIK IDYTVDDSVV DATA SEQUENCE EGDYFTVDFG KYIHPGTSRK PYRVNNIHDA NGRTIAIGSY DSATNTAKYT DATA SEQUENCE FTNYVDIYNN VRGSFSLLSW PFKELVTTDK QSVPVGITVA GEDYTQNVIF DATA SEQUENCE NYGNRTVPVI SDINYLTKDF AEFTTYINQN RAFNTGSKVR LSGQGFKFTS DATA SEQUENCE PDEIEVYKVL NNSQFRDSFS PDYANLTQVR NPKIIINSDG SATVDLGDIG DATA SEQUENCE TLGYIIRSKP NTLPDFSGIG VLKSEYTFTN NKNQRDTRAH ASSIQFVRAE DATA SEQUENCE LAGFGGFGGY VWFDXXXXXX XXXXXAAAAG ITVNLLDPTG IRLATTTTDI DATA SEQUENCE TGHYNFDNLT NGNYLVEFVM PEGYIPTXXX XXXXXXXXXV VFENGRYIAH DATA SEQUENCE VTIKDXXXMT IDAGLVSD 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 392 A HA 0.000 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.575 177.584 -0.015 0.000 1.274 392 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 392 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 393 Q N 0.732 120.542 119.800 0.017 0.000 2.266 393 Q HA 0.495 4.830 4.340 -0.007 0.000 0.261 393 Q C 0.673 176.710 176.000 0.061 0.000 0.985 393 Q CA 0.344 56.169 55.803 0.037 0.000 0.873 393 Q CB 1.666 30.480 28.738 0.128 0.000 1.306 393 Q HN 0.583 nan 8.270 nan 0.000 0.447 394 S N -0.551 115.190 115.700 0.068 0.000 2.527 394 S HA 0.280 4.746 4.470 -0.007 0.000 0.222 394 S C 0.796 175.473 174.600 0.129 0.000 0.985 394 S CA 0.403 58.653 58.200 0.083 0.000 0.921 394 S CB 0.266 63.507 63.200 0.068 0.000 0.772 394 S HN 0.751 nan 8.310 nan 0.000 0.529 395 G N 0.265 109.180 108.800 0.191 0.000 2.427 395 G HA2 0.501 4.457 3.960 -0.007 0.000 0.306 395 G HA3 0.501 4.457 3.960 -0.007 0.000 0.306 395 G C -1.651 173.373 174.900 0.208 0.000 1.280 395 G CA -1.293 43.918 45.100 0.185 0.000 0.837 395 G HN 0.227 nan 8.290 nan 0.000 0.482 396 R N -0.175 120.382 120.500 0.094 0.000 2.531 396 R HA 0.339 4.675 4.340 -0.007 0.000 0.273 396 R C 0.235 176.323 176.300 -0.354 0.000 1.070 396 R CA -0.523 55.569 56.100 -0.013 0.000 1.112 396 R CB 0.863 31.170 30.300 0.012 0.000 1.049 396 R HN 0.567 nan 8.270 nan 0.000 0.508 397 N N 1.008 119.433 118.700 -0.458 0.000 2.416 397 N HA 0.020 4.755 4.740 -0.007 0.000 0.265 397 N C 0.266 175.649 175.510 -0.212 0.000 1.195 397 N CA -0.364 52.269 53.050 -0.694 0.000 0.943 397 N CB 0.615 38.938 38.487 -0.274 0.000 1.115 397 N HN 0.428 nan 8.380 nan 0.000 0.481 398 V N 1.264 121.060 119.914 -0.198 0.000 2.982 398 V HA 0.302 4.418 4.120 -0.007 0.000 0.368 398 V C 1.002 177.039 176.094 -0.096 0.000 1.350 398 V CA -0.556 61.677 62.300 -0.111 0.000 1.251 398 V CB -0.033 31.721 31.823 -0.116 0.000 1.284 398 V HN 0.579 nan 8.190 nan 0.000 0.533 399 N N 3.015 121.734 118.700 0.032 0.000 2.094 399 N HA -0.219 4.517 4.740 -0.007 0.000 0.191 399 N C 1.826 177.307 175.510 -0.049 0.000 1.023 399 N CA 2.308 55.390 53.050 0.052 0.000 0.857 399 N CB -0.506 38.053 38.487 0.119 0.000 1.013 399 N HN 0.944 nan 8.380 nan 0.000 0.426 400 H N -0.628 118.395 119.070 -0.079 0.000 2.559 400 H HA 0.068 4.620 4.556 -0.007 0.000 0.273 400 H C 1.352 176.565 175.328 -0.191 0.000 1.000 400 H CA 0.557 56.561 56.048 -0.073 0.000 1.195 400 H CB -0.351 29.407 29.762 -0.007 0.000 1.368 400 H HN 0.232 nan 8.280 nan 0.000 0.592 401 L N 0.918 121.691 121.223 -0.750 0.000 2.766 401 L HA 0.250 4.585 4.340 -0.007 0.000 0.242 401 L C -0.187 176.000 176.870 -1.139 0.000 1.136 401 L CA -0.162 54.169 54.840 -0.848 0.000 0.933 401 L CB 1.157 42.839 42.059 -0.628 0.000 1.241 401 L HN -0.036 nan 8.230 nan 0.000 0.522 402 V N 0.666 120.000 119.914 -0.966 0.000 2.334 402 V HA 0.316 4.432 4.120 -0.007 0.000 0.281 402 V C -0.609 175.043 176.094 -0.737 0.000 1.016 402 V CA -0.376 61.451 62.300 -0.788 0.000 0.832 402 V CB 1.075 32.517 31.823 -0.634 0.000 0.999 402 V HN -0.008 nan 8.190 nan 0.000 0.439 403 F N 3.688 123.602 119.950 -0.060 0.000 2.371 403 F HA 0.780 5.303 4.527 -0.007 0.000 0.363 403 F C 0.585 176.375 175.800 -0.017 0.000 1.122 403 F CA -0.531 57.449 58.000 -0.033 0.000 1.129 403 F CB 1.158 40.142 39.000 -0.026 0.000 1.173 403 F HN 0.514 nan 8.300 nan 0.000 0.489 404 A N 3.483 126.355 122.820 0.087 0.000 2.401 404 A HA 0.772 5.088 4.320 -0.007 0.000 0.310 404 A C -0.795 176.796 177.584 0.010 0.000 1.075 404 A CA -0.869 51.192 52.037 0.040 0.000 0.746 404 A CB 1.295 20.280 19.000 -0.025 0.000 1.277 404 A HN 0.644 nan 8.150 nan 0.000 0.425 405 N N 0.635 119.314 118.700 -0.035 0.000 2.284 405 N HA 0.593 5.329 4.740 -0.007 0.000 0.300 405 N C -1.231 174.162 175.510 -0.196 0.000 1.047 405 N CA -0.118 52.874 53.050 -0.098 0.000 0.821 405 N CB 2.216 40.656 38.487 -0.079 0.000 1.337 405 N HN 0.583 nan 8.380 nan 0.000 0.482 406 T N 0.341 114.676 114.554 -0.364 0.000 2.863 406 T HA 0.671 5.017 4.350 -0.007 0.000 0.285 406 T C -0.131 174.080 174.700 -0.815 0.000 1.009 406 T CA -0.636 61.134 62.100 -0.551 0.000 0.989 406 T CB 1.298 69.791 68.868 -0.626 0.000 1.004 406 T HN 0.577 nan 8.240 nan 0.000 0.455 407 S N 1.295 116.691 115.700 -0.506 0.000 2.607 407 S HA 0.787 5.253 4.470 -0.007 0.000 0.273 407 S C -1.947 172.642 174.600 -0.018 0.000 1.148 407 S CA -0.956 57.020 58.200 -0.373 0.000 0.833 407 S CB 1.139 64.236 63.200 -0.172 0.000 1.130 407 S HN 0.466 nan 8.310 nan 0.000 0.470 408 Y N 0.523 120.839 120.300 0.026 0.000 2.446 408 Y HA 0.738 5.285 4.550 -0.006 0.000 0.338 408 Y C 0.267 176.176 175.900 0.014 0.000 1.055 408 Y CA -1.520 56.609 58.100 0.049 0.000 1.101 408 Y CB 1.442 39.970 38.460 0.113 0.000 1.221 408 Y HN 0.937 nan 8.280 nan 0.000 0.460 409 E N 2.469 122.770 120.200 0.168 0.000 2.260 409 E HA 0.459 4.805 4.350 -0.007 0.000 0.266 409 E C -1.491 175.126 176.600 0.028 0.000 0.887 409 E CA -0.505 55.937 56.400 0.070 0.000 0.777 409 E CB 1.378 31.100 29.700 0.036 0.000 1.205 409 E HN 0.643 nan 8.360 nan 0.000 0.414 410 I N 5.514 126.080 120.570 -0.007 0.000 2.471 410 I HA 0.156 4.322 4.170 -0.007 0.000 0.286 410 I C -0.052 176.040 176.117 -0.042 0.000 1.079 410 I CA -0.042 61.227 61.300 -0.051 0.000 1.398 410 I CB 0.397 38.337 38.000 -0.100 0.000 1.403 410 I HN 0.399 nan 8.210 nan 0.000 0.530 411 L N 5.488 126.697 121.223 -0.023 0.000 2.313 411 L HA 0.860 5.196 4.340 -0.007 0.000 0.268 411 L C 0.595 177.465 176.870 0.000 0.000 1.010 411 L CA -0.599 54.236 54.840 -0.009 0.000 0.814 411 L CB 1.631 43.699 42.059 0.015 0.000 1.304 411 L HN 0.857 nan 8.230 nan 0.000 0.441 412 G N 0.364 109.168 108.800 0.006 0.000 2.582 412 G HA2 -0.137 3.818 3.960 -0.007 0.000 0.222 412 G HA3 -0.137 3.818 3.960 -0.007 0.000 0.222 412 G C 0.515 175.413 174.900 -0.003 0.000 1.311 412 G CA -0.281 44.842 45.100 0.038 0.000 0.915 412 G HN 0.976 nan 8.290 nan 0.000 0.528 413 G N -0.300 108.540 108.800 0.066 0.000 2.509 413 G HA2 0.347 4.303 3.960 -0.007 0.000 0.218 413 G HA3 0.347 4.303 3.960 -0.007 0.000 0.218 413 G C 1.527 176.304 174.900 -0.205 0.000 1.124 413 G CA 1.687 46.837 45.100 0.084 0.000 0.776 413 G HN 1.836 nan 8.290 nan 0.000 0.547 414 G N 0.688 109.110 108.800 -0.630 0.000 3.088 414 G HA2 0.065 4.021 3.960 -0.007 0.000 0.217 414 G HA3 0.065 4.021 3.960 -0.007 0.000 0.217 414 G C 1.546 176.109 174.900 -0.562 0.000 1.159 414 G CA 0.631 44.858 45.100 -1.455 0.000 0.760 414 G HN 0.602 nan 8.290 nan 0.000 0.550 415 K N 1.480 121.687 120.400 -0.321 0.000 2.103 415 K HA -0.149 4.167 4.320 -0.007 0.000 0.207 415 K C 2.030 178.492 176.600 -0.230 0.000 1.048 415 K CA 1.620 57.778 56.287 -0.215 0.000 0.930 415 K CB -0.204 32.213 32.500 -0.137 0.000 0.716 415 K HN 0.272 nan 8.250 nan 0.000 0.444 416 K N 0.231 120.441 120.400 -0.317 0.000 2.486 416 K HA -0.083 4.233 4.320 -0.007 0.000 0.194 416 K C 0.518 176.799 176.600 -0.532 0.000 1.033 416 K CA 0.989 57.024 56.287 -0.419 0.000 1.004 416 K CB -0.282 31.931 32.500 -0.479 0.000 0.798 416 K HN 0.409 nan 8.250 nan 0.000 0.495 417 Y N 0.158 120.329 120.300 -0.216 0.000 2.507 417 Y HA 0.243 4.789 4.550 -0.007 0.000 0.254 417 Y C -0.089 175.727 175.900 -0.140 0.000 1.171 417 Y CA -0.524 57.485 58.100 -0.152 0.000 1.238 417 Y CB 0.081 38.457 38.460 -0.140 0.000 1.148 417 Y HN 0.169 nan 8.280 nan 0.000 0.525 418 N N 1.572 120.230 118.700 -0.069 0.000 2.754 418 N HA -0.230 4.506 4.740 -0.007 0.000 0.248 418 N C -1.092 174.364 175.510 -0.089 0.000 1.093 418 N CA 0.821 53.827 53.050 -0.074 0.000 0.699 418 N CB -0.915 37.551 38.487 -0.035 0.000 1.016 418 N HN 0.552 nan 8.380 nan 0.000 0.552 419 Q N -1.002 118.709 119.800 -0.148 0.000 2.389 419 Q HA 0.488 4.823 4.340 -0.007 0.000 0.277 419 Q C -0.772 175.106 176.000 -0.204 0.000 1.082 419 Q CA -1.038 54.684 55.803 -0.136 0.000 0.810 419 Q CB 2.157 30.952 28.738 0.096 0.000 1.374 419 Q HN 0.040 nan 8.270 nan 0.000 0.422 420 V N 2.771 122.534 119.914 -0.252 0.000 2.387 420 V HA 0.155 4.271 4.120 -0.007 0.000 0.260 420 V C -0.404 175.751 176.094 0.101 0.000 1.054 420 V CA 0.333 62.529 62.300 -0.173 0.000 0.967 420 V CB -0.494 31.089 31.823 -0.400 0.000 1.036 420 V HN 0.625 nan 8.190 nan 0.000 0.481 421 F N 5.656 125.563 119.950 -0.071 0.000 2.423 421 F HA 0.191 4.714 4.527 -0.007 0.000 0.356 421 F C 1.546 177.326 175.800 -0.033 0.000 1.170 421 F CA -0.814 57.157 58.000 -0.047 0.000 1.163 421 F CB 1.136 40.147 39.000 0.018 0.000 1.318 421 F HN 0.495 nan 8.300 nan 0.000 0.569 422 M N 1.038 120.634 119.600 -0.007 0.000 2.358 422 M HA -0.099 4.377 4.480 -0.007 0.000 0.264 422 M C 1.915 178.278 176.300 0.105 0.000 1.064 422 M CA 1.210 56.445 55.300 -0.109 0.000 1.093 422 M CB -1.120 31.145 32.600 -0.559 0.000 1.401 422 M HN 0.457 nan 8.290 nan 0.000 0.440 423 T N -3.904 110.729 114.554 0.131 0.000 3.134 423 T HA 0.350 4.696 4.350 -0.007 0.000 0.260 423 T C 0.815 175.621 174.700 0.178 0.000 1.027 423 T CA -0.162 62.038 62.100 0.166 0.000 0.913 423 T CB -0.018 68.926 68.868 0.127 0.000 1.046 423 T HN 0.249 nan 8.240 nan 0.000 0.553 424 M N 1.836 121.570 119.600 0.223 0.000 3.200 424 M HA 0.290 4.766 4.480 -0.007 0.000 0.335 424 M C -0.180 176.256 176.300 0.227 0.000 1.446 424 M CA -0.224 55.217 55.300 0.235 0.000 0.691 424 M CB 0.484 33.280 32.600 0.326 0.000 1.409 424 M HN 0.096 nan 8.290 nan 0.000 0.488 425 D N 0.834 121.368 120.400 0.223 0.000 3.012 425 D HA -0.119 4.517 4.640 -0.007 0.000 0.222 425 D C 0.416 176.845 176.300 0.215 0.000 1.167 425 D CA 1.354 55.474 54.000 0.201 0.000 0.854 425 D CB -0.328 40.551 40.800 0.133 0.000 1.107 425 D HN 0.716 nan 8.370 nan 0.000 0.421 426 G N 0.653 109.612 108.800 0.265 0.000 2.442 426 G HA2 0.462 4.418 3.960 -0.007 0.000 0.249 426 G HA3 0.462 4.418 3.960 -0.007 0.000 0.249 426 G C -0.002 175.105 174.900 0.345 0.000 1.263 426 G CA 0.201 45.436 45.100 0.224 0.000 0.846 426 G HN 0.417 nan 8.290 nan 0.000 0.555 427 K N 0.476 121.014 120.400 0.230 0.000 2.578 427 K HA 0.512 4.827 4.320 -0.007 0.000 0.287 427 K C -2.120 174.550 176.600 0.118 0.000 1.010 427 K CA -1.141 55.319 56.287 0.289 0.000 0.889 427 K CB 1.694 34.316 32.500 0.203 0.000 1.514 427 K HN 0.385 nan 8.250 nan 0.000 0.424 428 L N 1.483 122.767 121.223 0.102 0.000 2.298 428 L HA 0.428 4.764 4.340 -0.007 0.000 0.284 428 L C -0.561 176.299 176.870 -0.018 0.000 1.013 428 L CA -0.157 54.679 54.840 -0.007 0.000 0.824 428 L CB 1.222 43.245 42.059 -0.060 0.000 1.221 428 L HN 0.725 nan 8.230 nan 0.000 0.418 429 K N 5.423 125.823 120.400 0.000 0.000 2.234 429 K HA 0.536 4.851 4.320 -0.007 0.000 0.282 429 K C -1.069 175.560 176.600 0.049 0.000 1.039 429 K CA -0.376 55.922 56.287 0.019 0.000 0.928 429 K CB 0.693 33.207 32.500 0.024 0.000 1.039 429 K HN 0.675 nan 8.250 nan 0.000 0.470 430 I N 4.604 125.210 120.570 0.060 0.000 2.378 430 I HA 0.263 4.429 4.170 -0.007 0.000 0.291 430 I C -0.447 175.675 176.117 0.008 0.000 0.992 430 I CA -0.718 60.651 61.300 0.115 0.000 1.154 430 I CB 1.678 39.769 38.000 0.151 0.000 1.315 430 I HN 0.445 nan 8.210 nan 0.000 0.448 431 K N 7.399 127.779 120.400 -0.032 0.000 2.358 431 K HA 0.683 4.999 4.320 -0.007 0.000 0.260 431 K C -1.090 175.371 176.600 -0.232 0.000 0.956 431 K CA -0.494 55.714 56.287 -0.131 0.000 0.834 431 K CB 2.362 34.818 32.500 -0.073 0.000 1.102 431 K HN 0.477 nan 8.250 nan 0.000 0.431 432 I N 2.733 123.073 120.570 -0.384 0.000 2.447 432 I HA 0.203 4.369 4.170 -0.007 0.000 0.287 432 I C -0.859 175.149 176.117 -0.182 0.000 1.023 432 I CA -0.768 60.297 61.300 -0.392 0.000 1.083 432 I CB 1.814 39.383 38.000 -0.717 0.000 1.245 432 I HN 0.445 nan 8.210 nan 0.000 0.434 433 D N 6.690 127.046 120.400 -0.073 0.000 2.192 433 D HA 0.468 5.104 4.640 -0.007 0.000 0.246 433 D C -1.095 175.246 176.300 0.068 0.000 1.042 433 D CA 0.031 54.020 54.000 -0.019 0.000 0.847 433 D CB 2.030 42.789 40.800 -0.068 0.000 1.186 433 D HN 0.385 nan 8.370 nan 0.000 0.461 434 Y N -1.915 118.373 120.300 -0.020 0.000 2.588 434 Y HA 0.648 5.194 4.550 -0.007 0.000 0.343 434 Y C -0.668 175.237 175.900 0.008 0.000 1.065 434 Y CA -1.117 56.965 58.100 -0.029 0.000 1.038 434 Y CB 1.288 39.695 38.460 -0.087 0.000 1.297 434 Y HN 0.224 nan 8.280 nan 0.000 0.467 435 T N -0.299 114.342 114.554 0.145 0.000 2.907 435 T HA 0.797 5.143 4.350 -0.007 0.000 0.292 435 T C -1.509 173.318 174.700 0.212 0.000 1.043 435 T CA -0.833 61.350 62.100 0.139 0.000 1.003 435 T CB 1.555 70.510 68.868 0.145 0.000 1.084 435 T HN 0.740 nan 8.240 nan 0.000 0.483 436 V N 1.985 121.988 119.914 0.148 0.000 2.495 436 V HA 0.408 4.524 4.120 -0.007 0.000 0.298 436 V C 0.077 176.179 176.094 0.013 0.000 1.031 436 V CA -0.889 61.402 62.300 -0.014 0.000 0.871 436 V CB 1.472 33.231 31.823 -0.107 0.000 0.988 436 V HN 1.118 nan 8.190 nan 0.000 0.432 437 D N 2.575 122.957 120.400 -0.031 0.000 2.443 437 D HA 0.027 4.662 4.640 -0.007 0.000 0.239 437 D C 0.876 177.161 176.300 -0.024 0.000 1.136 437 D CA 0.053 54.095 54.000 0.071 0.000 0.879 437 D CB 0.951 41.783 40.800 0.054 0.000 1.195 437 D HN 0.570 nan 8.370 nan 0.000 0.443 438 D N 0.813 121.221 120.400 0.013 0.000 2.309 438 D HA -0.134 4.502 4.640 -0.007 0.000 0.212 438 D C 1.727 178.009 176.300 -0.029 0.000 0.968 438 D CA 0.769 54.765 54.000 -0.008 0.000 0.882 438 D CB -0.121 40.685 40.800 0.010 0.000 0.918 438 D HN 0.406 nan 8.370 nan 0.000 0.503 439 S N -0.560 115.120 115.700 -0.033 0.000 2.562 439 S HA 0.017 4.483 4.470 -0.007 0.000 0.221 439 S C 0.985 175.547 174.600 -0.064 0.000 0.975 439 S CA -0.310 57.871 58.200 -0.033 0.000 0.918 439 S CB -0.020 63.174 63.200 -0.011 0.000 0.772 439 S HN -0.101 nan 8.310 nan 0.000 0.531 440 V N 3.291 123.128 119.914 -0.127 0.000 2.655 440 V HA 0.363 4.479 4.120 -0.007 0.000 0.300 440 V C 0.543 176.561 176.094 -0.126 0.000 1.044 440 V CA -0.099 62.091 62.300 -0.184 0.000 1.095 440 V CB 0.797 32.373 31.823 -0.413 0.000 0.952 440 V HN 0.492 nan 8.190 nan 0.000 0.485 441 V N 1.876 121.761 119.914 -0.048 0.000 3.113 441 V HA 0.619 4.735 4.120 -0.007 0.000 0.316 441 V C 0.040 176.189 176.094 0.092 0.000 1.125 441 V CA -1.108 61.202 62.300 0.016 0.000 1.026 441 V CB 1.694 33.535 31.823 0.031 0.000 1.080 441 V HN 0.861 nan 8.190 nan 0.000 0.444 442 E N 0.404 120.670 120.200 0.112 0.000 2.529 442 E HA 0.329 4.675 4.350 -0.007 0.000 0.259 442 E C 1.218 177.914 176.600 0.160 0.000 0.966 442 E CA 1.322 57.817 56.400 0.158 0.000 0.937 442 E CB 0.166 29.936 29.700 0.117 0.000 0.923 442 E HN 1.694 nan 8.360 nan 0.000 0.468 443 G N 4.066 112.985 108.800 0.198 0.000 2.268 443 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.240 443 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.240 443 G C 0.023 175.074 174.900 0.252 0.000 1.010 443 G CA 0.163 45.372 45.100 0.182 0.000 0.618 443 G HN 0.659 nan 8.290 nan 0.000 0.516 444 D N 0.273 120.838 120.400 0.275 0.000 2.362 444 D HA 0.528 5.164 4.640 -0.007 0.000 0.238 444 D C 0.415 176.975 176.300 0.434 0.000 1.212 444 D CA 1.184 55.358 54.000 0.289 0.000 0.902 444 D CB 0.373 41.307 40.800 0.223 0.000 1.180 444 D HN 0.728 nan 8.370 nan 0.000 0.445 445 Y N -1.486 118.963 120.300 0.248 0.000 2.581 445 Y HA 0.571 5.118 4.550 -0.006 0.000 0.337 445 Y C -1.246 174.773 175.900 0.198 0.000 1.108 445 Y CA -1.556 56.597 58.100 0.089 0.000 1.033 445 Y CB 0.720 39.146 38.460 -0.056 0.000 1.318 445 Y HN 0.287 nan 8.280 nan 0.000 0.459 446 F N -0.016 119.986 119.950 0.088 0.000 2.594 446 F HA 0.986 5.509 4.527 -0.006 0.000 0.335 446 F C -0.587 175.345 175.800 0.219 0.000 1.058 446 F CA -0.649 57.405 58.000 0.090 0.000 0.981 446 F CB 1.807 40.833 39.000 0.043 0.000 1.289 446 F HN 0.761 nan 8.300 nan 0.000 0.490 447 T N -0.860 113.868 114.554 0.290 0.000 2.916 447 T HA 0.767 5.113 4.350 -0.007 0.000 0.292 447 T C -1.532 173.306 174.700 0.231 0.000 1.055 447 T CA -0.815 61.383 62.100 0.162 0.000 1.009 447 T CB 1.534 70.507 68.868 0.175 0.000 1.118 447 T HN 0.725 nan 8.240 nan 0.000 0.497 448 V N 2.301 122.298 119.914 0.138 0.000 2.443 448 V HA 0.449 4.565 4.120 -0.007 0.000 0.293 448 V C -0.846 175.146 176.094 -0.169 0.000 1.021 448 V CA -0.748 61.546 62.300 -0.010 0.000 0.848 448 V CB 1.434 33.214 31.823 -0.071 0.000 0.998 448 V HN 1.056 nan 8.190 nan 0.000 0.424 449 D N 3.597 123.938 120.400 -0.098 0.000 2.317 449 D HA 0.323 4.959 4.640 -0.007 0.000 0.234 449 D C 0.322 176.613 176.300 -0.016 0.000 1.112 449 D CA -0.354 53.663 54.000 0.028 0.000 0.840 449 D CB 1.244 42.097 40.800 0.088 0.000 1.078 449 D HN 0.369 nan 8.370 nan 0.000 0.486 450 F N 2.514 122.611 119.950 0.245 0.000 2.811 450 F HA 0.242 4.766 4.527 -0.006 0.000 0.301 450 F C 1.956 177.898 175.800 0.237 0.000 1.151 450 F CA 0.655 58.799 58.000 0.239 0.000 1.412 450 F CB -0.108 39.036 39.000 0.240 0.000 1.113 450 F HN 0.647 nan 8.300 nan 0.000 0.579 451 G N 0.684 109.683 108.800 0.332 0.000 2.553 451 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.242 451 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.242 451 G C 0.856 175.889 174.900 0.222 0.000 1.277 451 G CA 0.073 45.319 45.100 0.244 0.000 0.910 451 G HN 0.259 nan 8.290 nan 0.000 0.576 452 K N -0.873 119.567 120.400 0.068 0.000 2.262 452 K HA 0.198 4.514 4.320 -0.007 0.000 0.200 452 K C 1.981 178.569 176.600 -0.020 0.000 1.049 452 K CA 1.566 57.753 56.287 -0.166 0.000 0.979 452 K CB 0.181 32.296 32.500 -0.642 0.000 0.773 452 K HN 0.478 nan 8.250 nan 0.000 0.474 453 Y N 0.358 120.860 120.300 0.337 0.000 2.498 453 Y HA 0.261 4.807 4.550 -0.007 0.000 0.259 453 Y C 0.997 176.940 175.900 0.071 0.000 1.086 453 Y CA -0.655 57.602 58.100 0.261 0.000 1.287 453 Y CB 0.469 39.000 38.460 0.118 0.000 1.146 453 Y HN -0.044 nan 8.280 nan 0.000 0.523 454 I N -2.050 118.585 120.570 0.108 0.000 3.042 454 I HA 0.672 4.838 4.170 -0.007 0.000 0.310 454 I C -0.968 174.866 176.117 -0.471 0.000 1.117 454 I CA -1.259 59.839 61.300 -0.338 0.000 1.003 454 I CB 2.433 40.354 38.000 -0.133 0.000 1.228 454 I HN -0.021 nan 8.210 nan 0.000 0.443 455 H N 0.275 118.920 119.070 -0.707 0.000 2.865 455 H HA 0.743 5.296 4.556 -0.006 0.000 0.372 455 H C -3.110 171.693 175.328 -0.875 0.000 1.173 455 H CA -2.514 53.081 56.048 -0.756 0.000 1.147 455 H CB 1.355 30.600 29.762 -0.862 0.000 1.805 455 H HN 0.378 nan 8.280 nan 0.000 0.553 456 P HA 0.297 nan 4.420 nan 0.000 0.272 456 P C 0.493 177.488 177.300 -0.508 0.000 1.230 456 P CA 1.115 63.723 63.100 -0.818 0.000 0.788 456 P CB 0.653 31.777 31.700 -0.960 0.000 0.949 457 G N 0.542 109.142 108.800 -0.334 0.000 2.829 457 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.628 457 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.628 457 G C 0.282 174.984 174.900 -0.330 0.000 1.412 457 G CA 0.081 45.042 45.100 -0.232 0.000 0.864 457 G HN 0.795 nan 8.290 nan 0.000 0.544 458 T N -4.169 110.149 114.554 -0.394 0.000 2.638 458 T HA 0.546 4.892 4.350 -0.007 0.000 0.169 458 T C 2.389 176.597 174.700 -0.820 0.000 0.790 458 T CA 1.735 63.248 62.100 -0.978 0.000 1.151 458 T CB -0.158 67.912 68.868 -1.329 0.000 2.581 458 T HN 2.010 nan 8.240 nan 0.000 0.391 459 S N 0.284 115.388 115.700 -0.992 0.000 2.528 459 S HA 0.320 4.786 4.470 -0.007 0.000 0.219 459 S C 0.788 175.364 174.600 -0.039 0.000 0.985 459 S CA -0.580 57.333 58.200 -0.479 0.000 0.914 459 S CB -0.403 62.534 63.200 -0.438 0.000 0.776 459 S HN 0.472 nan 8.310 nan 0.000 0.526 460 R N 1.309 121.772 120.500 -0.061 0.000 2.338 460 R HA 0.531 4.867 4.340 -0.007 0.000 0.317 460 R C -0.753 175.544 176.300 -0.004 0.000 0.968 460 R CA -0.370 55.706 56.100 -0.041 0.000 0.849 460 R CB 1.366 31.600 30.300 -0.110 0.000 1.128 460 R HN 0.193 nan 8.270 nan 0.000 0.448 461 K N 3.307 123.637 120.400 -0.116 0.000 2.118 461 K HA 0.425 4.741 4.320 -0.007 0.000 0.254 461 K C -2.253 174.225 176.600 -0.203 0.000 0.961 461 K CA -1.897 54.199 56.287 -0.319 0.000 0.876 461 K CB 1.489 33.727 32.500 -0.437 0.000 1.077 461 K HN 0.333 nan 8.250 nan 0.000 0.440 462 P HA 0.085 nan 4.420 nan 0.000 0.278 462 P C -1.094 176.116 177.300 -0.151 0.000 1.238 462 P CA -0.292 62.656 63.100 -0.253 0.000 0.794 462 P CB 0.410 32.078 31.700 -0.052 0.000 0.955 463 Y N 1.466 121.752 120.300 -0.025 0.000 2.397 463 Y HA 0.265 4.813 4.550 -0.004 0.000 0.335 463 Y C 1.625 177.500 175.900 -0.042 0.000 1.213 463 Y CA 0.123 58.148 58.100 -0.125 0.000 1.391 463 Y CB 0.264 38.540 38.460 -0.308 0.000 1.293 463 Y HN 0.393 nan 8.280 nan 0.000 0.557 464 R N 0.670 121.199 120.500 0.049 0.000 2.764 464 R HA 0.845 5.181 4.340 -0.007 0.000 0.270 464 R C -1.643 174.654 176.300 -0.005 0.000 1.014 464 R CA -1.031 55.139 56.100 0.116 0.000 0.904 464 R CB 1.189 31.631 30.300 0.236 0.000 1.236 464 R HN 0.516 nan 8.270 nan 0.000 0.466 465 V N -1.378 118.581 119.914 0.074 0.000 3.166 465 V HA 0.635 4.750 4.120 -0.007 0.000 0.317 465 V C -0.635 175.534 176.094 0.126 0.000 1.136 465 V CA -1.187 61.170 62.300 0.094 0.000 1.035 465 V CB 2.011 33.907 31.823 0.122 0.000 1.110 465 V HN 0.804 nan 8.190 nan 0.000 0.450 466 N N 1.335 120.132 118.700 0.162 0.000 2.443 466 N HA 0.437 5.173 4.740 -0.007 0.000 0.293 466 N C -0.854 174.722 175.510 0.110 0.000 1.159 466 N CA -0.666 52.471 53.050 0.146 0.000 0.904 466 N CB 0.946 39.530 38.487 0.162 0.000 1.214 466 N HN 0.751 nan 8.380 nan 0.000 0.513 467 N N 0.706 119.438 118.700 0.053 0.000 2.371 467 N HA 0.218 4.954 4.740 -0.007 0.000 0.243 467 N C 0.036 175.381 175.510 -0.275 0.000 1.287 467 N CA -0.015 52.964 53.050 -0.119 0.000 0.911 467 N CB 0.663 39.039 38.487 -0.186 0.000 1.142 467 N HN 0.495 nan 8.380 nan 0.000 0.451 468 I N -1.685 118.615 120.570 -0.449 0.000 2.441 468 I HA 0.512 4.678 4.170 -0.007 0.000 0.295 468 I C -0.759 175.057 176.117 -0.503 0.000 0.994 468 I CA -0.767 60.286 61.300 -0.412 0.000 1.144 468 I CB 1.395 39.071 38.000 -0.540 0.000 1.314 468 I HN 0.356 nan 8.210 nan 0.000 0.445 469 H N 2.505 121.556 119.070 -0.031 0.000 2.834 469 H HA 0.485 5.036 4.556 -0.007 0.000 0.369 469 H C -0.865 174.427 175.328 -0.060 0.000 1.174 469 H CA -0.621 55.395 56.048 -0.054 0.000 1.165 469 H CB 1.402 31.153 29.762 -0.019 0.000 1.820 469 H HN 0.766 nan 8.280 nan 0.000 0.558 470 D N -0.105 120.312 120.400 0.029 0.000 2.478 470 D HA 0.218 4.854 4.640 -0.007 0.000 0.274 470 D C 1.137 177.463 176.300 0.043 0.000 1.234 470 D CA -0.305 53.694 54.000 -0.003 0.000 1.069 470 D CB 0.251 41.035 40.800 -0.027 0.000 1.113 470 D HN 0.543 nan 8.370 nan 0.000 0.571 471 A N -0.550 122.280 122.820 0.018 0.000 2.070 471 A HA -0.143 4.173 4.320 -0.007 0.000 0.220 471 A C 1.335 178.928 177.584 0.014 0.000 1.159 471 A CA 0.947 52.990 52.037 0.012 0.000 0.656 471 A CB -0.630 18.368 19.000 -0.003 0.000 0.800 471 A HN 0.532 nan 8.150 nan 0.000 0.453 472 N N -1.132 117.585 118.700 0.029 0.000 2.214 472 N HA 0.217 4.953 4.740 -0.007 0.000 0.214 472 N C 0.999 176.530 175.510 0.034 0.000 1.132 472 N CA 0.862 53.930 53.050 0.030 0.000 0.856 472 N CB 0.734 39.246 38.487 0.043 0.000 1.020 472 N HN 0.564 nan 8.380 nan 0.000 0.509 473 G N 1.238 110.059 108.800 0.035 0.000 2.159 473 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.256 473 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.256 473 G C 0.097 175.069 174.900 0.119 0.000 0.977 473 G CA -0.294 44.802 45.100 -0.006 0.000 0.652 473 G HN 0.297 nan 8.290 nan 0.000 0.531 474 R N 0.778 121.383 120.500 0.176 0.000 2.491 474 R HA 0.376 4.712 4.340 -0.007 0.000 0.283 474 R C -0.024 176.406 176.300 0.218 0.000 1.072 474 R CA 0.301 56.552 56.100 0.252 0.000 1.048 474 R CB 0.372 30.907 30.300 0.392 0.000 0.983 474 R HN 0.173 nan 8.270 nan 0.000 0.450 475 T N 3.937 118.611 114.554 0.200 0.000 2.737 475 T HA 0.157 4.503 4.350 -0.007 0.000 0.296 475 T C 1.661 176.316 174.700 -0.075 0.000 0.922 475 T CA -0.142 61.955 62.100 -0.005 0.000 1.079 475 T CB 0.524 69.394 68.868 0.002 0.000 0.892 475 T HN 0.461 nan 8.240 nan 0.000 0.514 476 I N 1.708 122.118 120.570 -0.267 0.000 2.494 476 I HA 0.233 4.399 4.170 -0.007 0.000 0.250 476 I C 1.275 177.395 176.117 0.005 0.000 1.112 476 I CA 0.395 61.540 61.300 -0.258 0.000 1.438 476 I CB 0.124 37.942 38.000 -0.303 0.000 1.111 476 I HN 0.604 nan 8.210 nan 0.000 0.431 477 A N 0.561 123.285 122.820 -0.160 0.000 2.549 477 A HA 0.594 4.910 4.320 -0.007 0.000 0.297 477 A C -0.908 176.556 177.584 -0.200 0.000 1.061 477 A CA -0.522 51.382 52.037 -0.223 0.000 0.690 477 A CB 1.326 20.020 19.000 -0.509 0.000 1.287 477 A HN -0.029 nan 8.150 nan 0.000 0.402 478 I N 2.138 122.614 120.570 -0.158 0.000 2.371 478 I HA 0.352 4.518 4.170 -0.007 0.000 0.290 478 I C 1.038 177.031 176.117 -0.206 0.000 1.028 478 I CA 0.259 61.479 61.300 -0.132 0.000 1.345 478 I CB 0.606 38.555 38.000 -0.086 0.000 1.407 478 I HN 0.752 nan 8.210 nan 0.000 0.501 479 G N 4.798 113.484 108.800 -0.190 0.000 2.332 479 G HA2 0.538 4.494 3.960 -0.007 0.000 0.310 479 G HA3 0.538 4.494 3.960 -0.007 0.000 0.310 479 G C -0.389 174.328 174.900 -0.305 0.000 1.123 479 G CA -0.238 44.611 45.100 -0.418 0.000 0.873 479 G HN 0.698 nan 8.290 nan 0.000 0.460 480 S N 0.778 116.242 115.700 -0.393 0.000 2.549 480 S HA 0.672 5.138 4.470 -0.007 0.000 0.280 480 S C -1.465 173.059 174.600 -0.125 0.000 1.109 480 S CA -0.908 57.159 58.200 -0.223 0.000 0.905 480 S CB 1.990 65.042 63.200 -0.247 0.000 1.081 480 S HN 0.799 nan 8.310 nan 0.000 0.477 481 Y N 1.117 121.323 120.300 -0.156 0.000 2.425 481 Y HA 0.636 5.181 4.550 -0.008 0.000 0.344 481 Y C -1.452 174.418 175.900 -0.050 0.000 0.969 481 Y CA -0.828 57.234 58.100 -0.064 0.000 1.052 481 Y CB 1.957 40.421 38.460 0.007 0.000 1.215 481 Y HN 0.891 nan 8.280 nan 0.000 0.451 482 D N 2.831 122.797 120.400 -0.723 0.000 2.414 482 D HA 0.230 4.866 4.640 -0.007 0.000 0.232 482 D C 0.476 176.282 176.300 -0.824 0.000 1.070 482 D CA -0.021 53.634 54.000 -0.575 0.000 0.839 482 D CB 1.366 41.975 40.800 -0.318 0.000 1.079 482 D HN 0.561 nan 8.370 nan 0.000 0.521 483 S N 2.741 118.088 115.700 -0.588 0.000 2.402 483 S HA -0.165 4.301 4.470 -0.007 0.000 0.229 483 S C 2.114 176.633 174.600 -0.135 0.000 1.021 483 S CA 0.655 58.676 58.200 -0.298 0.000 0.974 483 S CB -0.247 62.960 63.200 0.013 0.000 0.800 483 S HN 0.471 nan 8.310 nan 0.000 0.484 484 A N 2.210 124.943 122.820 -0.144 0.000 1.908 484 A HA -0.070 4.246 4.320 -0.007 0.000 0.218 484 A C 2.474 180.016 177.584 -0.070 0.000 1.181 484 A CA 2.160 54.143 52.037 -0.090 0.000 0.627 484 A CB -1.399 17.549 19.000 -0.088 0.000 0.818 484 A HN 0.794 nan 8.150 nan 0.000 0.445 485 T N -4.314 110.188 114.554 -0.087 0.000 3.069 485 T HA 0.155 4.501 4.350 -0.007 0.000 0.252 485 T C 0.527 175.251 174.700 0.041 0.000 1.053 485 T CA 0.515 62.597 62.100 -0.031 0.000 0.964 485 T CB -0.643 68.203 68.868 -0.038 0.000 1.005 485 T HN 0.617 nan 8.240 nan 0.000 0.532 486 N N 0.843 119.563 118.700 0.033 0.000 2.727 486 N HA -0.160 4.576 4.740 -0.007 0.000 0.249 486 N C -1.297 174.479 175.510 0.442 0.000 1.048 486 N CA 0.675 53.907 53.050 0.303 0.000 0.714 486 N CB -0.891 37.871 38.487 0.457 0.000 0.959 486 N HN 0.473 nan 8.380 nan 0.000 0.544 487 T N 0.378 115.045 114.554 0.188 0.000 2.848 487 T HA 0.635 4.981 4.350 -0.007 0.000 0.285 487 T C -0.251 174.601 174.700 0.254 0.000 0.995 487 T CA -0.111 62.148 62.100 0.266 0.000 0.970 487 T CB 1.769 70.695 68.868 0.097 0.000 0.976 487 T HN 0.376 nan 8.240 nan 0.000 0.441 488 A N 3.014 126.081 122.820 0.411 0.000 2.310 488 A HA 0.744 5.060 4.320 -0.007 0.000 0.299 488 A C -0.094 177.381 177.584 -0.183 0.000 1.147 488 A CA -0.615 51.516 52.037 0.156 0.000 0.818 488 A CB 0.661 19.829 19.000 0.279 0.000 1.096 488 A HN 0.736 nan 8.150 nan 0.000 0.495 489 K N 1.502 121.644 120.400 -0.430 0.000 2.292 489 K HA 0.551 4.867 4.320 -0.007 0.000 0.257 489 K C -2.054 174.065 176.600 -0.802 0.000 0.940 489 K CA -0.342 55.669 56.287 -0.459 0.000 0.811 489 K CB 0.978 33.250 32.500 -0.379 0.000 1.120 489 K HN 0.664 nan 8.250 nan 0.000 0.428 490 Y N 1.947 121.874 120.300 -0.622 0.000 2.388 490 Y HA 0.246 4.792 4.550 -0.006 0.000 0.328 490 Y C -0.336 175.143 175.900 -0.700 0.000 0.963 490 Y CA -0.702 56.895 58.100 -0.838 0.000 1.240 490 Y CB 2.160 39.689 38.460 -1.552 0.000 1.118 490 Y HN 0.418 nan 8.280 nan 0.000 0.484 491 T N 4.952 119.297 114.554 -0.348 0.000 2.743 491 T HA 0.347 4.692 4.350 -0.007 0.000 0.292 491 T C -0.357 174.243 174.700 -0.166 0.000 0.972 491 T CA -0.621 61.376 62.100 -0.172 0.000 0.967 491 T CB -0.013 68.807 68.868 -0.079 0.000 0.926 491 T HN 0.179 nan 8.240 nan 0.000 0.459 492 F N 3.232 123.242 119.950 0.100 0.000 2.529 492 F HA 0.239 4.763 4.527 -0.006 0.000 0.365 492 F C 1.893 177.748 175.800 0.091 0.000 1.102 492 F CA -0.438 57.621 58.000 0.099 0.000 1.271 492 F CB 0.317 39.391 39.000 0.124 0.000 1.120 492 F HN 0.557 nan 8.300 nan 0.000 0.579 493 T N -0.912 113.816 114.554 0.291 0.000 2.833 493 T HA 0.130 4.476 4.350 -0.007 0.000 0.312 493 T C 1.039 175.887 174.700 0.246 0.000 1.085 493 T CA -0.186 62.044 62.100 0.216 0.000 0.955 493 T CB 0.193 69.178 68.868 0.194 0.000 1.353 493 T HN 0.701 nan 8.240 nan 0.000 0.544 494 N N -1.261 117.554 118.700 0.191 0.000 2.521 494 N HA -0.065 4.671 4.740 -0.007 0.000 0.188 494 N C 1.430 177.053 175.510 0.188 0.000 1.146 494 N CA -0.237 52.905 53.050 0.154 0.000 0.893 494 N CB -0.517 38.020 38.487 0.084 0.000 0.975 494 N HN 0.598 nan 8.380 nan 0.000 0.451 495 Y N 2.126 122.523 120.300 0.162 0.000 2.139 495 Y HA -0.287 4.259 4.550 -0.007 0.000 0.282 495 Y C 2.257 178.293 175.900 0.226 0.000 1.179 495 Y CA 1.971 60.220 58.100 0.248 0.000 1.161 495 Y CB -0.270 38.352 38.460 0.270 0.000 0.970 495 Y HN 0.168 nan 8.280 nan 0.000 0.511 496 V N -2.984 117.150 119.914 0.366 0.000 3.141 496 V HA -0.104 4.012 4.120 -0.007 0.000 0.265 496 V C 1.184 177.315 176.094 0.063 0.000 1.126 496 V CA 1.955 64.368 62.300 0.188 0.000 1.141 496 V CB -0.394 31.436 31.823 0.012 0.000 0.743 496 V HN 0.297 nan 8.190 nan 0.000 0.492 497 D N 0.070 120.494 120.400 0.041 0.000 2.367 497 D HA 0.280 4.915 4.640 -0.007 0.000 0.207 497 D C 1.857 178.100 176.300 -0.095 0.000 1.034 497 D CA 0.656 54.646 54.000 -0.017 0.000 0.861 497 D CB 0.696 41.497 40.800 0.002 0.000 0.943 497 D HN 0.519 nan 8.370 nan 0.000 0.515 498 I N -0.802 119.658 120.570 -0.183 0.000 2.927 498 I HA -0.051 4.115 4.170 -0.007 0.000 0.268 498 I C 0.014 175.793 176.117 -0.563 0.000 1.153 498 I CA 0.486 61.523 61.300 -0.437 0.000 1.459 498 I CB 0.338 37.940 38.000 -0.663 0.000 1.149 498 I HN -0.187 nan 8.210 nan 0.000 0.443 499 Y N 0.866 121.033 120.300 -0.223 0.000 2.468 499 Y HA 0.415 4.961 4.550 -0.007 0.000 0.342 499 Y C 0.096 175.946 175.900 -0.082 0.000 1.021 499 Y CA -1.153 56.827 58.100 -0.199 0.000 1.079 499 Y CB 0.846 39.077 38.460 -0.382 0.000 1.226 499 Y HN -0.086 nan 8.280 nan 0.000 0.460 500 N N 1.383 120.158 118.700 0.125 0.000 2.502 500 N HA 0.228 4.964 4.740 -0.007 0.000 0.280 500 N C -0.553 175.015 175.510 0.097 0.000 1.223 500 N CA -0.450 52.650 53.050 0.084 0.000 0.966 500 N CB 0.676 39.188 38.487 0.043 0.000 1.203 500 N HN 0.656 nan 8.380 nan 0.000 0.565 501 N N -1.187 117.555 118.700 0.069 0.000 2.735 501 N HA -0.148 4.588 4.740 -0.007 0.000 0.248 501 N C -0.761 174.793 175.510 0.074 0.000 1.083 501 N CA 0.323 53.407 53.050 0.057 0.000 0.703 501 N CB -1.776 36.734 38.487 0.037 0.000 1.005 501 N HN 0.248 nan 8.380 nan 0.000 0.550 502 V N 1.168 121.153 119.914 0.118 0.000 2.557 502 V HA 0.007 4.123 4.120 -0.007 0.000 0.301 502 V C 1.206 177.347 176.094 0.079 0.000 1.026 502 V CA 0.611 63.016 62.300 0.176 0.000 1.137 502 V CB 0.045 32.013 31.823 0.241 0.000 0.917 502 V HN 0.381 nan 8.190 nan 0.000 0.484 503 R N 3.628 124.119 120.500 -0.016 0.000 2.710 503 R HA 0.868 5.204 4.340 -0.007 0.000 0.270 503 R C -0.295 175.735 176.300 -0.450 0.000 1.021 503 R CA -0.505 55.441 56.100 -0.257 0.000 0.889 503 R CB 2.182 32.376 30.300 -0.176 0.000 1.243 503 R HN 0.793 nan 8.270 nan 0.000 0.464 504 G N 0.052 108.250 108.800 -1.004 0.000 2.494 504 G HA2 0.515 4.471 3.960 -0.007 0.000 0.308 504 G HA3 0.515 4.471 3.960 -0.007 0.000 0.308 504 G C -1.571 172.983 174.900 -0.576 0.000 1.263 504 G CA -0.167 44.541 45.100 -0.654 0.000 0.840 504 G HN 0.964 nan 8.290 nan 0.000 0.479 505 S N -1.248 114.425 115.700 -0.045 0.000 2.556 505 S HA 0.889 5.355 4.470 -0.007 0.000 0.271 505 S C -1.048 173.800 174.600 0.414 0.000 1.135 505 S CA -0.630 57.667 58.200 0.162 0.000 0.858 505 S CB 1.994 65.205 63.200 0.018 0.000 1.114 505 S HN 2.029 nan 8.310 nan 0.000 0.468 506 F N -0.978 119.062 119.950 0.151 0.000 2.685 506 F HA 0.928 5.451 4.527 -0.007 0.000 0.315 506 F C -0.707 175.141 175.800 0.080 0.000 1.126 506 F CA -0.564 57.497 58.000 0.102 0.000 0.950 506 F CB 1.141 40.185 39.000 0.073 0.000 1.360 506 F HN 0.971 nan 8.300 nan 0.000 0.469 507 S N 1.008 116.796 115.700 0.147 0.000 2.627 507 S HA 0.907 5.373 4.470 -0.007 0.000 0.283 507 S C -1.751 172.949 174.600 0.166 0.000 1.127 507 S CA -0.815 57.408 58.200 0.038 0.000 0.863 507 S CB 2.056 65.275 63.200 0.032 0.000 1.121 507 S HN 0.941 nan 8.310 nan 0.000 0.479 508 L N 0.953 122.250 121.223 0.123 0.000 2.434 508 L HA 0.568 4.904 4.340 -0.007 0.000 0.260 508 L C -1.220 175.685 176.870 0.058 0.000 0.983 508 L CA -0.890 54.035 54.840 0.142 0.000 0.820 508 L CB 2.036 44.243 42.059 0.246 0.000 1.361 508 L HN 0.645 nan 8.230 nan 0.000 0.410 509 L N 1.552 122.776 121.223 0.003 0.000 2.343 509 L HA 0.666 5.002 4.340 -0.007 0.000 0.275 509 L C 0.022 176.823 176.870 -0.115 0.000 1.056 509 L CA -0.271 54.542 54.840 -0.045 0.000 0.804 509 L CB 1.785 43.802 42.059 -0.070 0.000 1.203 509 L HN 0.705 nan 8.230 nan 0.000 0.440 510 S N 0.095 115.729 115.700 -0.110 0.000 2.588 510 S HA 0.719 5.185 4.470 -0.007 0.000 0.275 510 S C -1.734 172.824 174.600 -0.070 0.000 1.130 510 S CA -0.813 57.255 58.200 -0.220 0.000 0.855 510 S CB 2.113 65.199 63.200 -0.189 0.000 1.116 510 S HN 0.473 nan 8.310 nan 0.000 0.472 511 W N 1.341 122.232 121.300 -0.681 0.000 3.031 511 W HA 0.660 5.315 4.660 -0.009 0.000 0.337 511 W C -2.800 173.252 176.519 -0.779 0.000 1.187 511 W CA -1.966 55.041 57.345 -0.563 0.000 1.166 511 W CB 1.721 30.908 29.460 -0.455 0.000 1.437 511 W HN 0.525 nan 8.180 nan 0.000 0.551 512 P HA 0.215 nan 4.420 nan 0.000 0.277 512 P C -0.633 176.497 177.300 -0.283 0.000 1.240 512 P CA -0.170 62.605 63.100 -0.541 0.000 0.798 512 P CB 0.750 31.898 31.700 -0.919 0.000 0.979 513 F N 1.441 121.417 119.950 0.044 0.000 2.506 513 F HA 0.146 4.668 4.527 -0.008 0.000 0.371 513 F C 1.931 177.772 175.800 0.068 0.000 1.078 513 F CA 0.356 58.442 58.000 0.143 0.000 1.195 513 F CB 0.005 39.085 39.000 0.134 0.000 1.099 513 F HN 0.219 nan 8.300 nan 0.000 0.548 514 K N 1.761 122.319 120.400 0.264 0.000 2.439 514 K HA -0.106 4.210 4.320 -0.007 0.000 0.197 514 K C 0.899 177.541 176.600 0.071 0.000 1.041 514 K CA 0.900 57.261 56.287 0.123 0.000 0.970 514 K CB 0.055 32.615 32.500 0.099 0.000 0.773 514 K HN 0.563 nan 8.250 nan 0.000 0.479 515 E N 0.133 120.409 120.200 0.126 0.000 2.447 515 E HA 0.045 4.391 4.350 -0.007 0.000 0.195 515 E C 1.312 177.946 176.600 0.057 0.000 1.028 515 E CA 0.410 56.844 56.400 0.057 0.000 0.876 515 E CB 0.273 30.001 29.700 0.048 0.000 0.885 515 E HN 0.183 nan 8.360 nan 0.000 0.500 516 L N -0.810 120.485 121.223 0.121 0.000 2.526 516 L HA 0.199 4.535 4.340 -0.007 0.000 0.210 516 L C 0.249 177.218 176.870 0.165 0.000 1.048 516 L CA 0.087 55.016 54.840 0.148 0.000 0.852 516 L CB 0.620 42.797 42.059 0.197 0.000 1.128 516 L HN -0.152 nan 8.230 nan 0.000 0.482 517 V N 1.368 121.360 119.914 0.130 0.000 2.267 517 V HA 0.059 4.175 4.120 -0.007 0.000 0.254 517 V C 1.265 177.423 176.094 0.106 0.000 1.144 517 V CA 0.491 62.823 62.300 0.054 0.000 0.992 517 V CB 0.205 31.905 31.823 -0.204 0.000 1.199 517 V HN 0.432 nan 8.190 nan 0.000 0.493 518 T N -0.823 113.773 114.554 0.069 0.000 3.014 518 T HA 0.108 4.454 4.350 -0.007 0.000 0.250 518 T C 0.741 175.427 174.700 -0.024 0.000 1.060 518 T CA 0.091 62.176 62.100 -0.024 0.000 1.040 518 T CB 0.318 69.166 68.868 -0.033 0.000 0.971 518 T HN 0.473 nan 8.240 nan 0.000 0.497 519 T N 2.768 117.376 114.554 0.090 0.000 2.848 519 T HA 0.415 4.761 4.350 -0.007 0.000 0.285 519 T C -1.265 173.527 174.700 0.153 0.000 0.995 519 T CA -0.773 61.371 62.100 0.073 0.000 0.970 519 T CB 1.696 70.587 68.868 0.039 0.000 0.976 519 T HN 0.099 nan 8.240 nan 0.000 0.441 520 D N 2.789 123.270 120.400 0.136 0.000 2.493 520 D HA 0.094 4.730 4.640 -0.007 0.000 0.240 520 D C 0.821 177.170 176.300 0.083 0.000 1.142 520 D CA 0.667 54.746 54.000 0.132 0.000 0.872 520 D CB 0.448 41.291 40.800 0.072 0.000 1.173 520 D HN 0.604 nan 8.370 nan 0.000 0.467 521 K N 0.003 120.452 120.400 0.082 0.000 3.500 521 K HA -0.263 4.053 4.320 -0.007 0.000 0.313 521 K C 0.337 176.980 176.600 0.071 0.000 1.338 521 K CA 0.508 56.834 56.287 0.065 0.000 0.963 521 K CB -1.087 31.438 32.500 0.042 0.000 1.267 521 K HN 0.578 nan 8.250 nan 0.000 0.448 522 Q N 1.826 121.686 119.800 0.099 0.000 2.263 522 Q HA 0.061 4.396 4.340 -0.007 0.000 0.289 522 Q C -0.382 175.678 176.000 0.100 0.000 1.061 522 Q CA 0.402 56.260 55.803 0.092 0.000 0.927 522 Q CB 0.740 29.544 28.738 0.109 0.000 1.154 522 Q HN 0.173 nan 8.270 nan 0.000 0.378 523 S N 3.971 119.702 115.700 0.051 0.000 2.410 523 S HA 0.370 4.835 4.470 -0.007 0.000 0.304 523 S C -0.735 173.863 174.600 -0.003 0.000 1.095 523 S CA -0.774 57.445 58.200 0.031 0.000 1.089 523 S CB 0.532 63.739 63.200 0.011 0.000 0.968 523 S HN 0.448 nan 8.310 nan 0.000 0.480 524 V N 8.485 128.401 119.914 0.003 0.000 2.398 524 V HA 0.470 4.586 4.120 -0.007 0.000 0.286 524 V C -2.092 173.909 176.094 -0.155 0.000 1.026 524 V CA -2.054 60.140 62.300 -0.176 0.000 0.868 524 V CB 1.607 33.354 31.823 -0.126 0.000 0.982 524 V HN 0.730 nan 8.190 nan 0.000 0.443 525 P HA 0.138 nan 4.420 nan 0.000 0.268 525 P C -0.302 177.024 177.300 0.043 0.000 1.541 525 P CA -0.059 63.015 63.100 -0.043 0.000 1.093 525 P CB 0.582 32.290 31.700 0.013 0.000 1.551 526 V N 4.291 124.287 119.914 0.137 0.000 2.364 526 V HA 0.275 4.391 4.120 -0.007 0.000 0.252 526 V C 1.357 177.665 176.094 0.357 0.000 1.075 526 V CA 0.195 62.664 62.300 0.282 0.000 1.033 526 V CB -0.041 31.934 31.823 0.253 0.000 1.116 526 V HN 0.581 nan 8.190 nan 0.000 0.488 527 G N 5.958 114.961 108.800 0.338 0.000 2.370 527 G HA2 0.714 4.670 3.960 -0.007 0.000 0.317 527 G HA3 0.714 4.670 3.960 -0.007 0.000 0.317 527 G C -0.540 174.531 174.900 0.285 0.000 1.162 527 G CA -0.517 44.742 45.100 0.265 0.000 0.922 527 G HN 0.754 nan 8.290 nan 0.000 0.454 528 I N -0.723 120.023 120.570 0.293 0.000 3.170 528 I HA 0.868 5.034 4.170 -0.007 0.000 0.312 528 I C -0.574 175.646 176.117 0.172 0.000 1.085 528 I CA -1.009 60.426 61.300 0.226 0.000 0.999 528 I CB 2.691 40.824 38.000 0.222 0.000 1.233 528 I HN 0.229 nan 8.210 nan 0.000 0.467 529 T N 2.401 117.017 114.554 0.103 0.000 2.840 529 T HA 0.538 4.884 4.350 -0.007 0.000 0.287 529 T C -0.697 174.053 174.700 0.083 0.000 0.991 529 T CA -0.413 61.749 62.100 0.104 0.000 0.964 529 T CB 1.627 70.554 68.868 0.099 0.000 0.954 529 T HN 0.416 nan 8.240 nan 0.000 0.438 530 V N 2.747 122.723 119.914 0.104 0.000 2.378 530 V HA 0.628 4.744 4.120 -0.007 0.000 0.288 530 V C 0.686 176.856 176.094 0.128 0.000 1.016 530 V CA -0.602 61.769 62.300 0.118 0.000 0.840 530 V CB 0.816 32.682 31.823 0.071 0.000 0.994 530 V HN 1.243 nan 8.190 nan 0.000 0.431 531 A N 4.306 127.252 122.820 0.210 0.000 2.640 531 A HA 0.017 4.333 4.320 -0.007 0.000 0.300 531 A C 1.737 179.382 177.584 0.101 0.000 1.499 531 A CA 1.377 53.504 52.037 0.151 0.000 0.759 531 A CB -1.538 17.431 19.000 -0.051 0.000 1.048 531 A HN 2.617 nan 8.150 nan 0.000 0.450 532 G N -1.981 106.892 108.800 0.122 0.000 2.179 532 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.260 532 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.260 532 G C -0.197 174.759 174.900 0.094 0.000 0.977 532 G CA 0.858 46.020 45.100 0.104 0.000 0.641 532 G HN 1.319 nan 8.290 nan 0.000 0.533 533 E N 1.143 121.400 120.200 0.096 0.000 2.176 533 E HA 0.416 4.761 4.350 -0.007 0.000 0.267 533 E C -1.087 175.582 176.600 0.115 0.000 0.893 533 E CA -0.976 55.483 56.400 0.097 0.000 0.761 533 E CB 1.201 30.957 29.700 0.093 0.000 1.133 533 E HN 0.190 nan 8.360 nan 0.000 0.409 534 D N 1.670 122.136 120.400 0.110 0.000 2.414 534 D HA 0.064 4.700 4.640 -0.007 0.000 0.242 534 D C -1.024 175.377 176.300 0.168 0.000 1.129 534 D CA 0.546 54.620 54.000 0.124 0.000 0.885 534 D CB 0.427 41.280 40.800 0.088 0.000 1.198 534 D HN 0.328 nan 8.370 nan 0.000 0.437 535 Y N 0.639 120.965 120.300 0.043 0.000 2.386 535 Y HA 0.370 4.915 4.550 -0.007 0.000 0.334 535 Y C -1.064 174.854 175.900 0.030 0.000 1.002 535 Y CA -0.398 57.700 58.100 -0.004 0.000 1.068 535 Y CB 1.720 40.151 38.460 -0.049 0.000 1.203 535 Y HN 0.192 nan 8.280 nan 0.000 0.443 536 T N 6.081 120.234 114.554 -0.669 0.000 2.912 536 T HA 0.457 4.803 4.350 -0.007 0.000 0.299 536 T C -1.553 172.824 174.700 -0.538 0.000 1.052 536 T CA -0.795 61.092 62.100 -0.354 0.000 0.996 536 T CB 1.905 70.704 68.868 -0.116 0.000 1.070 536 T HN 0.651 nan 8.240 nan 0.000 0.465 537 Q N 1.875 121.562 119.800 -0.188 0.000 2.345 537 Q HA 0.383 4.719 4.340 -0.007 0.000 0.275 537 Q C -1.259 174.782 176.000 0.069 0.000 1.063 537 Q CA -0.726 55.014 55.803 -0.105 0.000 0.819 537 Q CB 1.595 30.271 28.738 -0.105 0.000 1.356 537 Q HN 0.713 nan 8.270 nan 0.000 0.418 538 N N 1.218 119.928 118.700 0.017 0.000 2.497 538 N HA 0.341 5.077 4.740 -0.007 0.000 0.268 538 N C -1.299 174.227 175.510 0.027 0.000 1.171 538 N CA -0.186 52.877 53.050 0.022 0.000 0.948 538 N CB 1.234 39.718 38.487 -0.004 0.000 1.069 538 N HN 0.166 nan 8.380 nan 0.000 0.460 539 V N 3.288 123.210 119.914 0.013 0.000 2.638 539 V HA 0.368 4.484 4.120 -0.007 0.000 0.306 539 V C -0.080 175.896 176.094 -0.196 0.000 1.052 539 V CA -0.737 61.490 62.300 -0.121 0.000 0.885 539 V CB 1.620 33.326 31.823 -0.196 0.000 0.999 539 V HN 0.549 nan 8.190 nan 0.000 0.424 540 I N 4.770 125.182 120.570 -0.262 0.000 2.365 540 I HA 0.443 4.609 4.170 -0.007 0.000 0.291 540 I C -0.726 175.169 176.117 -0.370 0.000 1.004 540 I CA 0.088 61.289 61.300 -0.164 0.000 1.311 540 I CB 0.801 38.761 38.000 -0.066 0.000 1.401 540 I HN 0.415 nan 8.210 nan 0.000 0.491 541 F N 4.593 124.503 119.950 -0.067 0.000 2.492 541 F HA 0.494 5.017 4.527 -0.006 0.000 0.327 541 F C 0.249 175.955 175.800 -0.157 0.000 1.079 541 F CA -0.696 57.209 58.000 -0.158 0.000 0.967 541 F CB 1.496 40.342 39.000 -0.256 0.000 1.169 541 F HN 0.381 nan 8.300 nan 0.000 0.472 542 N N 1.405 120.058 118.700 -0.078 0.000 2.478 542 N HA 0.203 4.938 4.740 -0.007 0.000 0.291 542 N C -0.934 174.429 175.510 -0.245 0.000 1.090 542 N CA -0.557 52.436 53.050 -0.094 0.000 0.911 542 N CB 0.897 39.363 38.487 -0.035 0.000 1.546 542 N HN 0.495 nan 8.380 nan 0.000 0.500 543 Y N 1.168 121.473 120.300 0.008 0.000 2.457 543 Y HA 0.291 4.837 4.550 -0.006 0.000 0.263 543 Y C 1.754 177.688 175.900 0.057 0.000 1.164 543 Y CA 0.222 58.358 58.100 0.060 0.000 1.274 543 Y CB 0.373 38.921 38.460 0.146 0.000 1.097 543 Y HN 0.767 nan 8.280 nan 0.000 0.523 544 G N 1.503 110.340 108.800 0.061 0.000 2.249 544 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.273 544 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.273 544 G C -0.138 174.824 174.900 0.104 0.000 1.036 544 G CA 0.216 45.309 45.100 -0.012 0.000 0.824 544 G HN 0.397 nan 8.290 nan 0.000 0.504 545 N N 0.076 118.848 118.700 0.120 0.000 2.492 545 N HA 0.462 5.198 4.740 -0.007 0.000 0.262 545 N C 0.546 176.061 175.510 0.008 0.000 1.202 545 N CA 0.265 53.353 53.050 0.064 0.000 0.926 545 N CB 0.287 38.684 38.487 -0.149 0.000 1.078 545 N HN 0.559 nan 8.380 nan 0.000 0.454 546 R N 0.706 121.209 120.500 0.005 0.000 2.744 546 R HA 0.361 4.697 4.340 -0.007 0.000 0.279 546 R C -0.690 175.573 176.300 -0.061 0.000 0.977 546 R CA -0.749 55.337 56.100 -0.022 0.000 0.906 546 R CB 1.521 31.822 30.300 0.001 0.000 1.197 546 R HN 0.412 nan 8.270 nan 0.000 0.463 547 T N 2.510 117.022 114.554 -0.070 0.000 3.781 547 T HA 0.237 4.583 4.350 -0.007 0.000 0.286 547 T C 0.048 174.705 174.700 -0.072 0.000 1.277 547 T CA -0.348 61.689 62.100 -0.104 0.000 1.136 547 T CB -0.710 68.108 68.868 -0.083 0.000 1.202 547 T HN 0.372 nan 8.240 nan 0.000 0.884 548 V N 0.870 120.736 119.914 -0.078 0.000 3.141 548 V HA 0.592 4.708 4.120 -0.007 0.000 0.312 548 V C -2.398 173.677 176.094 -0.031 0.000 1.157 548 V CA -2.676 59.611 62.300 -0.021 0.000 1.041 548 V CB 1.769 33.605 31.823 0.022 0.000 1.071 548 V HN 0.047 nan 8.190 nan 0.000 0.441 549 P HA -0.006 nan 4.420 nan 0.000 0.216 549 P C 0.122 177.454 177.300 0.053 0.000 1.150 549 P CA 1.409 64.546 63.100 0.063 0.000 0.837 549 P CB 0.208 32.015 31.700 0.177 0.000 0.786 550 V N -0.786 119.187 119.914 0.098 0.000 2.777 550 V HA 0.597 4.712 4.120 -0.007 0.000 0.306 550 V C -1.528 174.579 176.094 0.021 0.000 1.112 550 V CA -0.985 61.348 62.300 0.054 0.000 0.917 550 V CB 1.932 33.851 31.823 0.159 0.000 1.018 550 V HN -0.194 nan 8.190 nan 0.000 0.426 551 I N 5.352 125.882 120.570 -0.066 0.000 2.913 551 I HA 0.852 5.018 4.170 -0.007 0.000 0.302 551 I C -0.773 175.137 176.117 -0.345 0.000 1.246 551 I CA 0.057 61.174 61.300 -0.305 0.000 1.010 551 I CB 2.546 40.402 38.000 -0.241 0.000 1.259 551 I HN 0.877 nan 8.210 nan 0.000 0.434 552 S N 3.467 118.792 115.700 -0.626 0.000 2.596 552 S HA 0.779 5.245 4.470 -0.007 0.000 0.270 552 S C -1.509 172.641 174.600 -0.750 0.000 1.155 552 S CA -0.776 57.037 58.200 -0.645 0.000 0.827 552 S CB 2.274 65.180 63.200 -0.490 0.000 1.130 552 S HN 0.685 nan 8.310 nan 0.000 0.467 553 D N -0.675 119.280 120.400 -0.741 0.000 2.609 553 D HA 0.466 5.102 4.640 -0.007 0.000 0.239 553 D C -1.468 174.825 176.300 -0.012 0.000 1.229 553 D CA -0.571 53.172 54.000 -0.427 0.000 0.808 553 D CB 1.503 41.785 40.800 -0.863 0.000 1.448 553 D HN 0.641 nan 8.370 nan 0.000 0.433 554 I N 2.981 123.634 120.570 0.138 0.000 2.312 554 I HA 0.241 4.407 4.170 -0.007 0.000 0.291 554 I C 1.661 177.885 176.117 0.179 0.000 1.031 554 I CA -0.202 61.205 61.300 0.178 0.000 1.293 554 I CB 0.981 39.038 38.000 0.095 0.000 1.403 554 I HN 0.437 nan 8.210 nan 0.000 0.484 555 N N 5.607 124.388 118.700 0.135 0.000 2.062 555 N HA -0.110 4.626 4.740 -0.007 0.000 0.191 555 N C -0.461 175.300 175.510 0.419 0.000 1.042 555 N CA 1.081 54.280 53.050 0.248 0.000 0.845 555 N CB 0.333 38.949 38.487 0.216 0.000 1.024 555 N HN 0.600 nan 8.380 nan 0.000 0.424 556 Y N -1.815 118.623 120.300 0.231 0.000 2.713 556 Y HA 0.590 5.134 4.550 -0.011 0.000 0.335 556 Y C -1.736 174.182 175.900 0.031 0.000 1.222 556 Y CA -1.455 56.752 58.100 0.179 0.000 1.061 556 Y CB 0.738 39.306 38.460 0.180 0.000 1.314 556 Y HN -0.144 nan 8.280 nan 0.000 0.453 557 L N 2.254 123.549 121.223 0.120 0.000 2.381 557 L HA 0.897 5.233 4.340 -0.007 0.000 0.268 557 L C -0.428 176.383 176.870 -0.098 0.000 0.997 557 L CA -0.015 54.775 54.840 -0.083 0.000 0.818 557 L CB 2.297 44.264 42.059 -0.154 0.000 1.310 557 L HN 1.115 nan 8.230 nan 0.000 0.416 558 T N 0.048 114.438 114.554 -0.272 0.000 2.910 558 T HA 0.387 4.733 4.350 -0.007 0.000 0.287 558 T C 0.848 175.435 174.700 -0.188 0.000 1.050 558 T CA -0.096 61.841 62.100 -0.272 0.000 1.011 558 T CB 1.283 69.888 68.868 -0.439 0.000 1.195 558 T HN 0.818 nan 8.240 nan 0.000 0.540 559 K N 0.147 120.483 120.400 -0.106 0.000 2.160 559 K HA -0.154 4.162 4.320 -0.007 0.000 0.206 559 K C 0.644 177.266 176.600 0.035 0.000 1.047 559 K CA 1.871 58.148 56.287 -0.017 0.000 0.930 559 K CB -0.278 32.220 32.500 -0.004 0.000 0.720 559 K HN 0.490 nan 8.250 nan 0.000 0.450 560 D N -0.219 120.200 120.400 0.031 0.000 2.380 560 D HA 0.155 4.791 4.640 -0.007 0.000 0.212 560 D C 0.267 176.733 176.300 0.277 0.000 1.021 560 D CA 0.467 54.564 54.000 0.161 0.000 0.884 560 D CB 0.307 41.260 40.800 0.255 0.000 1.001 560 D HN 0.353 nan 8.370 nan 0.000 0.506 561 F N -0.898 119.117 119.950 0.108 0.000 2.713 561 F HA 0.717 5.251 4.527 0.011 0.000 0.311 561 F C -1.793 174.058 175.800 0.084 0.000 1.141 561 F CA -1.785 56.278 58.000 0.106 0.000 0.939 561 F CB 0.999 40.034 39.000 0.060 0.000 1.325 561 F HN -0.192 nan 8.300 nan 0.000 0.453 562 A N 0.878 123.789 122.820 0.152 0.000 2.337 562 A HA 0.642 4.958 4.320 -0.007 0.000 0.331 562 A C -1.096 176.484 177.584 -0.008 0.000 1.137 562 A CA -0.699 51.268 52.037 -0.117 0.000 0.807 562 A CB 1.386 20.218 19.000 -0.280 0.000 1.250 562 A HN 0.900 nan 8.150 nan 0.000 0.468 563 E N 0.980 120.973 120.200 -0.345 0.000 2.146 563 E HA 0.463 4.809 4.350 -0.007 0.000 0.282 563 E C -1.824 174.751 176.600 -0.042 0.000 0.989 563 E CA -0.270 56.012 56.400 -0.196 0.000 0.799 563 E CB 0.649 30.119 29.700 -0.382 0.000 1.088 563 E HN 0.448 nan 8.360 nan 0.000 0.397 564 F N 3.393 123.282 119.950 -0.103 0.000 2.493 564 F HA 0.405 4.926 4.527 -0.010 0.000 0.329 564 F C -0.992 174.807 175.800 -0.001 0.000 1.126 564 F CA -0.680 57.267 58.000 -0.089 0.000 0.937 564 F CB 1.893 40.825 39.000 -0.114 0.000 1.146 564 F HN 0.219 nan 8.300 nan 0.000 0.442 565 T N 4.353 118.689 114.554 -0.362 0.000 2.779 565 T HA 0.513 4.859 4.350 -0.007 0.000 0.280 565 T C -0.635 173.723 174.700 -0.571 0.000 0.987 565 T CA -0.498 61.431 62.100 -0.285 0.000 0.966 565 T CB 1.240 70.057 68.868 -0.086 0.000 0.933 565 T HN 0.574 nan 8.240 nan 0.000 0.442 566 T N 3.692 118.040 114.554 -0.343 0.000 2.812 566 T HA 0.466 4.812 4.350 -0.007 0.000 0.282 566 T C -1.203 173.577 174.700 0.133 0.000 0.990 566 T CA -0.581 61.356 62.100 -0.271 0.000 0.960 566 T CB 0.517 69.223 68.868 -0.271 0.000 0.948 566 T HN 0.336 nan 8.240 nan 0.000 0.438 567 Y N 3.001 123.314 120.300 0.020 0.000 2.331 567 Y HA 0.527 5.072 4.550 -0.008 0.000 0.338 567 Y C 0.033 175.871 175.900 -0.103 0.000 0.992 567 Y CA -2.014 56.121 58.100 0.059 0.000 1.121 567 Y CB 0.780 39.217 38.460 -0.038 0.000 1.184 567 Y HN 0.395 nan 8.280 nan 0.000 0.469 568 I N 3.743 124.366 120.570 0.088 0.000 2.389 568 I HA 0.165 4.331 4.170 -0.007 0.000 0.288 568 I C 0.448 176.484 176.117 -0.135 0.000 0.999 568 I CA -0.818 60.370 61.300 -0.187 0.000 1.129 568 I CB 1.223 39.023 38.000 -0.332 0.000 1.288 568 I HN 0.723 nan 8.210 nan 0.000 0.444 569 N N 4.325 122.895 118.700 -0.217 0.000 2.783 569 N HA -0.195 4.541 4.740 -0.007 0.000 0.247 569 N C 0.898 176.310 175.510 -0.163 0.000 1.089 569 N CA 0.691 53.662 53.050 -0.131 0.000 0.690 569 N CB -0.627 37.826 38.487 -0.057 0.000 0.991 569 N HN 0.709 nan 8.380 nan 0.000 0.552 570 Q N -0.612 118.956 119.800 -0.387 0.000 2.226 570 Q HA -0.152 4.183 4.340 -0.007 0.000 0.204 570 Q C 1.505 177.375 176.000 -0.217 0.000 0.975 570 Q CA 1.738 57.210 55.803 -0.552 0.000 0.866 570 Q CB -0.197 28.071 28.738 -0.784 0.000 0.915 570 Q HN 0.891 nan 8.270 nan 0.000 0.440 571 N N 0.063 118.684 118.700 -0.130 0.000 2.512 571 N HA -0.097 4.638 4.740 -0.007 0.000 0.183 571 N C -0.276 175.227 175.510 -0.012 0.000 1.073 571 N CA 0.050 53.068 53.050 -0.053 0.000 0.911 571 N CB 0.198 38.673 38.487 -0.020 0.000 0.964 571 N HN -0.073 nan 8.380 nan 0.000 0.447 572 R N -1.097 119.398 120.500 -0.009 0.000 3.422 572 R HA -0.161 4.175 4.340 -0.007 0.000 0.267 572 R C -0.534 175.798 176.300 0.054 0.000 1.074 572 R CA 0.750 56.867 56.100 0.028 0.000 0.718 572 R CB -2.843 27.478 30.300 0.035 0.000 1.157 572 R HN 0.566 nan 8.270 nan 0.000 0.440 573 A N 0.299 123.152 122.820 0.054 0.000 2.304 573 A HA 0.557 4.873 4.320 -0.007 0.000 0.271 573 A C 0.062 177.730 177.584 0.140 0.000 1.091 573 A CA -0.490 51.612 52.037 0.109 0.000 0.812 573 A CB 0.322 19.389 19.000 0.111 0.000 1.056 573 A HN 0.261 nan 8.150 nan 0.000 0.489 574 F N 2.340 122.329 119.950 0.064 0.000 2.533 574 F HA 0.258 4.782 4.527 -0.006 0.000 0.378 574 F C -0.127 175.736 175.800 0.105 0.000 1.070 574 F CA 0.517 58.561 58.000 0.074 0.000 1.172 574 F CB 0.219 39.256 39.000 0.063 0.000 1.085 574 F HN 0.517 nan 8.300 nan 0.000 0.552 575 N N 2.780 121.315 118.700 -0.275 0.000 2.225 575 N HA 0.444 5.180 4.740 -0.007 0.000 0.298 575 N C -0.898 174.504 175.510 -0.181 0.000 1.076 575 N CA -0.622 52.398 53.050 -0.050 0.000 0.792 575 N CB 2.123 40.604 38.487 -0.010 0.000 1.498 575 N HN 0.575 nan 8.380 nan 0.000 0.474 576 T N -3.363 111.206 114.554 0.024 0.000 2.916 576 T HA 0.663 5.008 4.350 -0.007 0.000 0.292 576 T C 0.659 175.403 174.700 0.074 0.000 1.064 576 T CA -0.421 61.688 62.100 0.015 0.000 1.011 576 T CB 1.599 70.511 68.868 0.074 0.000 1.152 576 T HN 0.674 nan 8.240 nan 0.000 0.510 577 G N 1.201 110.030 108.800 0.047 0.000 2.305 577 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.287 577 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.287 577 G C 0.057 175.010 174.900 0.089 0.000 1.036 577 G CA 0.106 45.237 45.100 0.051 0.000 0.887 577 G HN 1.003 nan 8.290 nan 0.000 0.505 578 S N 0.162 115.929 115.700 0.111 0.000 2.499 578 S HA 0.542 5.008 4.470 -0.007 0.000 0.275 578 S C 0.424 175.133 174.600 0.182 0.000 1.257 578 S CA -0.043 58.302 58.200 0.241 0.000 1.050 578 S CB 1.314 64.664 63.200 0.251 0.000 0.937 578 S HN 0.510 nan 8.310 nan 0.000 0.490 579 K N 1.828 122.384 120.400 0.260 0.000 2.464 579 K HA 0.614 4.930 4.320 -0.007 0.000 0.253 579 K C -1.583 175.166 176.600 0.249 0.000 0.933 579 K CA -0.786 55.599 56.287 0.163 0.000 0.801 579 K CB 2.253 34.809 32.500 0.093 0.000 1.271 579 K HN 0.318 nan 8.250 nan 0.000 0.430 580 V N 2.203 122.194 119.914 0.129 0.000 2.483 580 V HA 0.418 4.534 4.120 -0.007 0.000 0.297 580 V C -0.504 175.635 176.094 0.075 0.000 1.027 580 V CA -0.889 61.487 62.300 0.127 0.000 0.855 580 V CB 1.606 33.448 31.823 0.032 0.000 0.995 580 V HN 0.662 nan 8.190 nan 0.000 0.424 581 R N 4.741 125.305 120.500 0.105 0.000 2.294 581 R HA 0.697 5.033 4.340 -0.007 0.000 0.319 581 R C -1.400 174.978 176.300 0.130 0.000 0.984 581 R CA -0.597 55.554 56.100 0.086 0.000 0.861 581 R CB 0.978 31.331 30.300 0.088 0.000 1.104 581 R HN 0.725 nan 8.270 nan 0.000 0.451 582 L N 4.360 125.659 121.223 0.127 0.000 2.280 582 L HA 0.438 4.774 4.340 -0.007 0.000 0.287 582 L C -0.320 176.739 176.870 0.315 0.000 1.023 582 L CA -0.527 54.476 54.840 0.272 0.000 0.819 582 L CB 1.628 43.859 42.059 0.288 0.000 1.212 582 L HN 0.771 nan 8.230 nan 0.000 0.420 583 S N 1.480 117.321 115.700 0.236 0.000 2.627 583 S HA 0.987 5.453 4.470 -0.007 0.000 0.283 583 S C -0.479 174.154 174.600 0.055 0.000 1.127 583 S CA -0.596 57.701 58.200 0.162 0.000 0.863 583 S CB 2.501 65.772 63.200 0.119 0.000 1.121 583 S HN 0.736 nan 8.310 nan 0.000 0.479 584 G N -0.137 108.688 108.800 0.040 0.000 2.692 584 G HA2 0.594 4.550 3.960 -0.007 0.000 0.291 584 G HA3 0.594 4.550 3.960 -0.007 0.000 0.291 584 G C -2.169 172.743 174.900 0.020 0.000 1.423 584 G CA -0.819 44.295 45.100 0.024 0.000 0.843 584 G HN 0.704 nan 8.290 nan 0.000 0.486 585 Q N -0.217 119.590 119.800 0.012 0.000 2.341 585 Q HA 0.520 4.856 4.340 -0.007 0.000 0.268 585 Q C 0.688 176.390 176.000 -0.497 0.000 1.013 585 Q CA -0.086 55.650 55.803 -0.112 0.000 0.798 585 Q CB 2.009 30.762 28.738 0.025 0.000 1.253 585 Q HN 1.640 nan 8.270 nan 0.000 0.457 586 G N 2.015 110.202 108.800 -1.021 0.000 2.175 586 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.244 586 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.244 586 G C -0.434 173.677 174.900 -1.315 0.000 0.982 586 G CA -0.381 43.504 45.100 -2.026 0.000 0.641 586 G HN 0.475 nan 8.290 nan 0.000 0.527 587 F N 0.310 119.995 119.950 -0.440 0.000 2.603 587 F HA 0.772 5.293 4.527 -0.010 0.000 0.317 587 F C 0.225 175.855 175.800 -0.284 0.000 1.066 587 F CA -0.499 57.313 58.000 -0.312 0.000 0.941 587 F CB 2.222 41.026 39.000 -0.327 0.000 1.291 587 F HN 0.272 nan 8.300 nan 0.000 0.472 588 K N 0.481 120.829 120.400 -0.085 0.000 2.546 588 K HA 0.637 4.953 4.320 -0.007 0.000 0.264 588 K C -2.162 174.306 176.600 -0.220 0.000 0.937 588 K CA -0.710 55.507 56.287 -0.118 0.000 0.833 588 K CB 1.765 34.247 32.500 -0.030 0.000 1.378 588 K HN 0.370 nan 8.250 nan 0.000 0.432 589 F N 1.246 121.228 119.950 0.053 0.000 2.385 589 F HA 0.310 4.828 4.527 -0.015 0.000 0.336 589 F C 1.564 177.381 175.800 0.029 0.000 1.100 589 F CA -0.118 57.906 58.000 0.041 0.000 1.116 589 F CB 2.172 41.193 39.000 0.033 0.000 1.166 589 F HN 0.874 nan 8.300 nan 0.000 0.511 590 T N -2.908 111.775 114.554 0.216 0.000 2.958 590 T HA 0.259 4.605 4.350 -0.007 0.000 0.256 590 T C 0.185 174.944 174.700 0.098 0.000 0.983 590 T CA 0.149 62.322 62.100 0.122 0.000 0.924 590 T CB 0.171 69.085 68.868 0.076 0.000 1.136 590 T HN 0.461 nan 8.240 nan 0.000 0.506 591 S N 1.223 116.993 115.700 0.115 0.000 2.533 591 S HA 0.550 5.016 4.470 -0.007 0.000 0.271 591 S C -2.533 172.091 174.600 0.041 0.000 1.143 591 S CA -1.287 56.949 58.200 0.060 0.000 0.891 591 S CB 2.154 65.379 63.200 0.042 0.000 1.105 591 S HN -0.093 nan 8.310 nan 0.000 0.468 592 P HA -0.012 nan 4.420 nan 0.000 0.222 592 P C 0.473 177.751 177.300 -0.036 0.000 1.147 592 P CA 0.922 63.995 63.100 -0.044 0.000 0.790 592 P CB -0.026 31.645 31.700 -0.049 0.000 0.780 593 D N 0.267 120.657 120.400 -0.016 0.000 2.351 593 D HA -0.127 4.509 4.640 -0.007 0.000 0.216 593 D C 1.517 177.810 176.300 -0.013 0.000 0.968 593 D CA 0.850 54.837 54.000 -0.022 0.000 0.899 593 D CB -0.312 40.478 40.800 -0.017 0.000 0.907 593 D HN 0.380 nan 8.370 nan 0.000 0.514 594 E N -0.457 119.761 120.200 0.029 0.000 2.502 594 E HA 0.109 4.455 4.350 -0.007 0.000 0.194 594 E C 0.275 176.926 176.600 0.084 0.000 1.062 594 E CA 0.207 56.657 56.400 0.084 0.000 0.867 594 E CB 0.598 30.447 29.700 0.248 0.000 0.888 594 E HN 0.273 nan 8.360 nan 0.000 0.510 595 I N 1.127 121.694 120.570 -0.004 0.000 2.498 595 I HA 0.240 4.406 4.170 -0.007 0.000 0.290 595 I C -0.512 175.561 176.117 -0.074 0.000 1.032 595 I CA -0.586 60.688 61.300 -0.043 0.000 1.073 595 I CB 2.052 39.963 38.000 -0.148 0.000 1.251 595 I HN -0.159 nan 8.210 nan 0.000 0.426 596 E N 4.994 125.153 120.200 -0.069 0.000 2.238 596 E HA 0.662 5.007 4.350 -0.007 0.000 0.267 596 E C -1.388 175.111 176.600 -0.169 0.000 0.887 596 E CA -0.835 55.464 56.400 -0.167 0.000 0.769 596 E CB 3.268 32.866 29.700 -0.171 0.000 1.187 596 E HN 0.197 nan 8.360 nan 0.000 0.416 597 V N 2.941 122.659 119.914 -0.327 0.000 2.604 597 V HA 0.436 4.551 4.120 -0.007 0.000 0.305 597 V C -1.305 174.598 176.094 -0.319 0.000 1.043 597 V CA -0.785 61.426 62.300 -0.149 0.000 0.888 597 V CB 0.782 32.561 31.823 -0.073 0.000 0.995 597 V HN 0.583 nan 8.190 nan 0.000 0.429 598 Y N 2.216 122.600 120.300 0.141 0.000 2.442 598 Y HA 0.519 5.064 4.550 -0.007 0.000 0.344 598 Y C 0.014 175.886 175.900 -0.046 0.000 0.976 598 Y CA -0.884 57.255 58.100 0.065 0.000 1.040 598 Y CB 1.966 40.472 38.460 0.076 0.000 1.228 598 Y HN 0.476 nan 8.280 nan 0.000 0.451 599 K N 3.217 123.567 120.400 -0.084 0.000 2.183 599 K HA 0.593 4.909 4.320 -0.007 0.000 0.274 599 K C -0.646 175.718 176.600 -0.394 0.000 1.009 599 K CA -0.686 55.270 56.287 -0.552 0.000 0.888 599 K CB 1.075 33.242 32.500 -0.554 0.000 1.078 599 K HN 0.661 nan 8.250 nan 0.000 0.459 600 V N 3.334 122.931 119.914 -0.529 0.000 2.775 600 V HA 0.138 4.253 4.120 -0.007 0.000 0.299 600 V C 1.133 177.016 176.094 -0.352 0.000 1.062 600 V CA -0.268 61.728 62.300 -0.506 0.000 1.063 600 V CB 0.935 32.255 31.823 -0.839 0.000 0.994 600 V HN 0.905 nan 8.190 nan 0.000 0.483 601 L N 3.073 124.132 121.223 -0.274 0.000 2.209 601 L HA 0.195 4.531 4.340 -0.007 0.000 0.207 601 L C 1.242 178.010 176.870 -0.170 0.000 1.094 601 L CA 1.154 55.881 54.840 -0.189 0.000 0.790 601 L CB -0.295 41.676 42.059 -0.146 0.000 0.932 601 L HN 1.073 nan 8.230 nan 0.000 0.447 602 N N -3.170 115.407 118.700 -0.205 0.000 3.106 602 N HA 0.051 4.787 4.740 -0.007 0.000 0.253 602 N C -0.485 174.915 175.510 -0.183 0.000 1.506 602 N CA -0.658 52.302 53.050 -0.150 0.000 0.876 602 N CB 0.869 39.295 38.487 -0.101 0.000 1.452 602 N HN -0.281 nan 8.380 nan 0.000 0.542 603 N N 0.030 118.689 118.700 -0.069 0.000 2.453 603 N HA -0.129 4.607 4.740 -0.007 0.000 0.183 603 N C 1.696 177.178 175.510 -0.048 0.000 1.041 603 N CA 1.386 54.459 53.050 0.038 0.000 0.900 603 N CB -0.060 38.482 38.487 0.092 0.000 0.961 603 N HN 0.618 nan 8.380 nan 0.000 0.443 604 S N 0.282 115.917 115.700 -0.108 0.000 2.419 604 S HA -0.225 4.241 4.470 -0.007 0.000 0.235 604 S C 1.600 176.084 174.600 -0.194 0.000 1.019 604 S CA 1.003 59.130 58.200 -0.123 0.000 0.982 604 S CB -0.293 62.842 63.200 -0.110 0.000 0.789 604 S HN 0.383 nan 8.310 nan 0.000 0.490 605 Q N -0.414 119.201 119.800 -0.310 0.000 2.435 605 Q HA 0.193 4.528 4.340 -0.007 0.000 0.207 605 Q C -0.501 175.180 176.000 -0.530 0.000 0.956 605 Q CA 0.233 55.783 55.803 -0.421 0.000 0.917 605 Q CB -0.112 28.334 28.738 -0.487 0.000 0.997 605 Q HN 0.589 nan 8.270 nan 0.000 0.497 606 F N 1.860 121.536 119.950 -0.457 0.000 2.619 606 F HA 0.154 4.677 4.527 -0.007 0.000 0.350 606 F C 0.698 176.219 175.800 -0.467 0.000 1.259 606 F CA -0.501 57.057 58.000 -0.736 0.000 1.204 606 F CB -0.104 38.464 39.000 -0.719 0.000 1.556 606 F HN -0.114 nan 8.300 nan 0.000 0.650 607 R N 1.774 122.164 120.500 -0.184 0.000 2.489 607 R HA 0.009 4.344 4.340 -0.007 0.000 0.287 607 R C 0.911 177.074 176.300 -0.228 0.000 1.053 607 R CA -0.206 55.796 56.100 -0.164 0.000 1.036 607 R CB 0.516 30.710 30.300 -0.177 0.000 0.966 607 R HN 0.437 nan 8.270 nan 0.000 0.432 608 D N 1.604 121.837 120.400 -0.278 0.000 2.178 608 D HA -0.160 4.475 4.640 -0.007 0.000 0.201 608 D C 1.564 177.404 176.300 -0.766 0.000 0.980 608 D CA 1.956 55.713 54.000 -0.405 0.000 0.842 608 D CB 0.028 40.739 40.800 -0.148 0.000 0.948 608 D HN 0.666 nan 8.370 nan 0.000 0.472 609 S N -0.251 114.924 115.700 -0.874 0.000 2.555 609 S HA -0.115 4.351 4.470 -0.007 0.000 0.230 609 S C 0.821 175.067 174.600 -0.590 0.000 0.978 609 S CA -0.136 57.160 58.200 -1.507 0.000 0.934 609 S CB -0.824 61.784 63.200 -0.987 0.000 0.766 609 S HN 0.259 nan 8.310 nan 0.000 0.533 610 F N 0.669 120.394 119.950 -0.375 0.000 3.084 610 F HA -0.175 4.347 4.527 -0.008 0.000 0.286 610 F C 0.765 176.480 175.800 -0.142 0.000 0.855 610 F CA 0.701 58.519 58.000 -0.303 0.000 1.091 610 F CB -2.325 36.440 39.000 -0.391 0.000 1.177 610 F HN 0.373 nan 8.300 nan 0.000 0.542 611 S N 0.611 116.300 115.700 -0.018 0.000 2.080 611 S HA 0.448 4.914 4.470 -0.007 0.000 0.162 611 S C -2.018 172.515 174.600 -0.111 0.000 1.618 611 S CA -1.415 56.808 58.200 0.039 0.000 1.200 611 S CB 0.473 63.730 63.200 0.095 0.000 1.135 611 S HN -0.073 nan 8.310 nan 0.000 0.455 612 P HA 0.164 nan 4.420 nan 0.000 0.272 612 P C -0.532 176.389 177.300 -0.631 0.000 1.240 612 P CA -0.251 62.538 63.100 -0.518 0.000 0.791 612 P CB 0.408 31.663 31.700 -0.741 0.000 0.978 613 D N 0.272 120.389 120.400 -0.470 0.000 2.517 613 D HA 0.041 4.677 4.640 -0.007 0.000 0.220 613 D C 0.416 176.499 176.300 -0.362 0.000 1.158 613 D CA -0.133 53.679 54.000 -0.312 0.000 0.992 613 D CB -0.616 40.064 40.800 -0.201 0.000 1.058 613 D HN 0.169 nan 8.370 nan 0.000 0.516 614 Y N 1.980 122.158 120.300 -0.203 0.000 2.274 614 Y HA -0.106 4.444 4.550 0.001 0.000 0.290 614 Y C 2.470 178.270 175.900 -0.166 0.000 1.145 614 Y CA 1.070 58.972 58.100 -0.331 0.000 1.203 614 Y CB -0.472 37.784 38.460 -0.340 0.000 0.984 614 Y HN 0.512 nan 8.280 nan 0.000 0.533 615 A N 0.017 122.862 122.820 0.042 0.000 2.076 615 A HA -0.192 4.124 4.320 -0.007 0.000 0.220 615 A C 1.781 179.367 177.584 0.002 0.000 1.160 615 A CA 1.860 53.918 52.037 0.035 0.000 0.653 615 A CB -0.436 18.575 19.000 0.017 0.000 0.801 615 A HN 0.474 nan 8.150 nan 0.000 0.455 616 N N -1.024 117.646 118.700 -0.049 0.000 2.187 616 N HA 0.268 5.004 4.740 -0.007 0.000 0.212 616 N C -0.530 174.931 175.510 -0.081 0.000 1.152 616 N CA 0.027 53.039 53.050 -0.065 0.000 0.872 616 N CB 0.566 39.001 38.487 -0.088 0.000 1.025 616 N HN 0.354 nan 8.380 nan 0.000 0.514 617 L N 0.831 122.013 121.223 -0.069 0.000 2.334 617 L HA 0.308 4.643 4.340 -0.007 0.000 0.275 617 L C 0.269 177.208 176.870 0.115 0.000 1.036 617 L CA -0.403 54.409 54.840 -0.047 0.000 0.807 617 L CB 1.532 43.492 42.059 -0.165 0.000 1.231 617 L HN -0.133 nan 8.230 nan 0.000 0.438 618 T N 2.120 116.719 114.554 0.075 0.000 2.743 618 T HA 0.082 4.428 4.350 -0.007 0.000 0.290 618 T C -0.089 174.698 174.700 0.145 0.000 0.908 618 T CA -0.063 62.081 62.100 0.073 0.000 1.092 618 T CB 0.204 69.059 68.868 -0.022 0.000 0.882 618 T HN 0.439 nan 8.240 nan 0.000 0.531 619 Q N 3.492 123.363 119.800 0.119 0.000 2.279 619 Q HA 0.333 4.668 4.340 -0.007 0.000 0.256 619 Q C -0.562 175.349 176.000 -0.147 0.000 0.937 619 Q CA -0.632 55.082 55.803 -0.149 0.000 0.933 619 Q CB 0.710 29.329 28.738 -0.197 0.000 1.189 619 Q HN 0.432 nan 8.270 nan 0.000 0.417 620 V N 5.842 125.647 119.914 -0.182 0.000 2.521 620 V HA 0.000 4.116 4.120 -0.007 0.000 0.286 620 V C 1.450 177.480 176.094 -0.107 0.000 1.034 620 V CA 0.342 62.589 62.300 -0.089 0.000 1.045 620 V CB 0.935 32.735 31.823 -0.039 0.000 0.974 620 V HN 0.896 nan 8.190 nan 0.000 0.480 621 R N 3.769 124.230 120.500 -0.066 0.000 2.062 621 R HA 0.014 4.350 4.340 -0.007 0.000 0.226 621 R C 0.493 176.758 176.300 -0.059 0.000 1.125 621 R CA 0.972 57.035 56.100 -0.061 0.000 0.966 621 R CB 0.181 30.457 30.300 -0.039 0.000 0.861 621 R HN 0.671 nan 8.270 nan 0.000 0.433 622 N N 1.696 120.368 118.700 -0.048 0.000 3.170 622 N HA 0.209 4.944 4.740 -0.007 0.000 0.305 622 N C -2.504 172.974 175.510 -0.053 0.000 1.499 622 N CA -1.220 51.804 53.050 -0.045 0.000 1.110 622 N CB 1.203 39.670 38.487 -0.032 0.000 1.390 622 N HN 0.251 nan 8.380 nan 0.000 0.508 623 P HA 0.218 nan 4.420 nan 0.000 0.285 623 P C -0.533 176.722 177.300 -0.074 0.000 1.259 623 P CA -0.272 62.781 63.100 -0.079 0.000 0.794 623 P CB 1.316 32.956 31.700 -0.099 0.000 0.940 624 K N 3.454 123.810 120.400 -0.074 0.000 2.292 624 K HA 0.417 4.732 4.320 -0.007 0.000 0.290 624 K C -0.126 176.430 176.600 -0.073 0.000 1.083 624 K CA -0.100 56.149 56.287 -0.064 0.000 0.918 624 K CB 0.015 32.482 32.500 -0.056 0.000 1.089 624 K HN 0.461 nan 8.250 nan 0.000 0.473 625 I N 4.302 124.829 120.570 -0.072 0.000 2.499 625 I HA 0.394 4.560 4.170 -0.007 0.000 0.288 625 I C -0.674 175.401 176.117 -0.071 0.000 1.048 625 I CA -0.947 60.300 61.300 -0.088 0.000 1.062 625 I CB 1.797 39.731 38.000 -0.109 0.000 1.238 625 I HN 0.517 nan 8.210 nan 0.000 0.426 626 I N 6.522 127.050 120.570 -0.069 0.000 2.433 626 I HA 0.469 4.635 4.170 -0.007 0.000 0.292 626 I C -0.896 175.190 176.117 -0.052 0.000 1.001 626 I CA -0.691 60.581 61.300 -0.047 0.000 1.119 626 I CB 1.277 39.261 38.000 -0.027 0.000 1.289 626 I HN 0.358 nan 8.210 nan 0.000 0.438 627 I N 6.614 127.168 120.570 -0.027 0.000 2.312 627 I HA 0.250 4.416 4.170 -0.007 0.000 0.291 627 I C 0.054 176.185 176.117 0.023 0.000 1.031 627 I CA -0.131 61.172 61.300 0.004 0.000 1.293 627 I CB -0.003 38.019 38.000 0.036 0.000 1.403 627 I HN 0.634 nan 8.210 nan 0.000 0.484 628 N N 3.007 121.728 118.700 0.036 0.000 2.513 628 N HA 0.085 4.821 4.740 -0.007 0.000 0.274 628 N C 1.322 176.860 175.510 0.047 0.000 1.189 628 N CA -0.179 52.894 53.050 0.037 0.000 0.975 628 N CB 0.882 39.393 38.487 0.040 0.000 1.157 628 N HN 0.610 nan 8.380 nan 0.000 0.465 629 S N 0.146 115.868 115.700 0.036 0.000 2.440 629 S HA -0.207 4.258 4.470 -0.007 0.000 0.238 629 S C 1.113 175.736 174.600 0.039 0.000 1.010 629 S CA 1.338 59.558 58.200 0.034 0.000 0.972 629 S CB -0.329 62.886 63.200 0.025 0.000 0.774 629 S HN 0.783 nan 8.310 nan 0.000 0.501 630 D N 0.502 120.929 120.400 0.045 0.000 2.349 630 D HA 0.215 4.851 4.640 -0.007 0.000 0.224 630 D C 1.440 177.777 176.300 0.062 0.000 1.029 630 D CA 0.677 54.704 54.000 0.046 0.000 0.879 630 D CB -0.755 40.072 40.800 0.044 0.000 0.906 630 D HN 0.633 nan 8.370 nan 0.000 0.528 631 G N 0.060 108.911 108.800 0.085 0.000 2.175 631 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.244 631 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.244 631 G C 0.424 175.454 174.900 0.216 0.000 0.982 631 G CA 0.446 45.619 45.100 0.122 0.000 0.641 631 G HN 0.817 nan 8.290 nan 0.000 0.527 632 S N -0.313 115.500 115.700 0.188 0.000 2.655 632 S HA 0.864 5.330 4.470 -0.007 0.000 0.265 632 S C 0.272 174.975 174.600 0.171 0.000 1.240 632 S CA 0.550 58.898 58.200 0.247 0.000 0.986 632 S CB 2.189 65.478 63.200 0.148 0.000 0.985 632 S HN 1.977 nan 8.310 nan 0.000 0.562 633 A N 0.494 123.328 122.820 0.024 0.000 2.435 633 A HA 0.730 5.045 4.320 -0.007 0.000 0.304 633 A C -0.434 177.072 177.584 -0.129 0.000 1.064 633 A CA -0.820 51.099 52.037 -0.196 0.000 0.727 633 A CB 1.529 20.111 19.000 -0.697 0.000 1.284 633 A HN 0.792 nan 8.150 nan 0.000 0.415 634 T N 1.473 115.967 114.554 -0.099 0.000 2.812 634 T HA 0.518 4.864 4.350 -0.007 0.000 0.282 634 T C -0.713 173.940 174.700 -0.078 0.000 0.990 634 T CA -0.304 61.762 62.100 -0.057 0.000 0.960 634 T CB 1.199 70.057 68.868 -0.017 0.000 0.948 634 T HN 0.481 nan 8.240 nan 0.000 0.438 635 V N 3.461 123.332 119.914 -0.072 0.000 2.347 635 V HA 0.327 4.443 4.120 -0.007 0.000 0.280 635 V C -0.087 175.967 176.094 -0.066 0.000 1.021 635 V CA -0.799 61.449 62.300 -0.086 0.000 0.847 635 V CB 1.423 33.184 31.823 -0.103 0.000 0.990 635 V HN 0.806 nan 8.190 nan 0.000 0.444 636 D N 4.501 124.859 120.400 -0.071 0.000 2.428 636 D HA 0.303 4.939 4.640 -0.007 0.000 0.221 636 D C 0.736 176.970 176.300 -0.109 0.000 1.123 636 D CA -0.135 53.829 54.000 -0.060 0.000 0.869 636 D CB 1.314 42.088 40.800 -0.043 0.000 1.032 636 D HN 0.438 nan 8.370 nan 0.000 0.506 637 L N 2.942 124.076 121.223 -0.148 0.000 2.418 637 L HA 0.232 4.568 4.340 -0.007 0.000 0.218 637 L C 1.723 178.471 176.870 -0.203 0.000 1.125 637 L CA 0.378 55.044 54.840 -0.289 0.000 0.835 637 L CB -0.617 41.153 42.059 -0.482 0.000 0.953 637 L HN 0.660 nan 8.230 nan 0.000 0.454 638 G N 0.583 109.324 108.800 -0.097 0.000 2.525 638 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.248 638 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.248 638 G C -0.563 174.310 174.900 -0.046 0.000 1.238 638 G CA -0.121 44.946 45.100 -0.055 0.000 0.926 638 G HN 0.235 nan 8.290 nan 0.000 0.574 639 D N 1.813 122.190 120.400 -0.038 0.000 2.522 639 D HA 0.389 5.025 4.640 -0.007 0.000 0.218 639 D C 1.822 178.070 176.300 -0.088 0.000 1.149 639 D CA 0.289 54.258 54.000 -0.052 0.000 0.981 639 D CB -0.065 40.727 40.800 -0.015 0.000 1.041 639 D HN 0.674 nan 8.370 nan 0.000 0.518 640 I N -1.312 119.195 120.570 -0.105 0.000 3.111 640 I HA 0.135 4.301 4.170 -0.007 0.000 0.272 640 I C 1.360 177.397 176.117 -0.134 0.000 1.268 640 I CA 0.129 61.406 61.300 -0.039 0.000 1.467 640 I CB -0.231 37.794 38.000 0.040 0.000 1.087 640 I HN 0.273 nan 8.210 nan 0.000 0.467 641 G N 2.568 111.101 108.800 -0.443 0.000 2.611 641 G HA2 -0.445 3.511 3.960 -0.007 0.000 0.301 641 G HA3 -0.445 3.511 3.960 -0.007 0.000 0.301 641 G C 0.767 175.443 174.900 -0.374 0.000 1.233 641 G CA 1.312 45.922 45.100 -0.817 0.000 0.993 641 G HN 0.686 nan 8.290 nan 0.000 0.553 642 T N -0.184 114.322 114.554 -0.080 0.000 3.188 642 T HA 0.562 4.908 4.350 -0.007 0.000 0.250 642 T C 1.156 175.869 174.700 0.022 0.000 1.077 642 T CA 0.453 62.570 62.100 0.030 0.000 0.967 642 T CB -0.269 68.666 68.868 0.112 0.000 1.006 642 T HN 0.581 nan 8.240 nan 0.000 0.552 643 L N 1.618 122.852 121.223 0.017 0.000 2.439 643 L HA 0.557 4.893 4.340 -0.007 0.000 0.269 643 L C 1.049 177.947 176.870 0.046 0.000 1.179 643 L CA -0.648 54.195 54.840 0.004 0.000 0.828 643 L CB 0.343 42.412 42.059 0.017 0.000 1.106 643 L HN 0.321 nan 8.230 nan 0.000 0.467 644 G N 1.383 110.156 108.800 -0.045 0.000 2.371 644 G HA2 0.550 4.506 3.960 -0.007 0.000 0.326 644 G HA3 0.550 4.506 3.960 -0.007 0.000 0.326 644 G C -1.597 173.215 174.900 -0.146 0.000 1.127 644 G CA -0.200 44.981 45.100 0.135 0.000 0.885 644 G HN 0.367 nan 8.290 nan 0.000 0.477 645 Y N -0.111 120.272 120.300 0.139 0.000 2.545 645 Y HA 0.592 5.137 4.550 -0.009 0.000 0.348 645 Y C 0.153 176.154 175.900 0.168 0.000 1.002 645 Y CA -0.719 57.414 58.100 0.055 0.000 1.039 645 Y CB 2.632 41.087 38.460 -0.009 0.000 1.271 645 Y HN 0.328 nan 8.280 nan 0.000 0.467 646 I N 4.109 124.862 120.570 0.304 0.000 2.436 646 I HA 0.450 4.615 4.170 -0.007 0.000 0.289 646 I C -1.057 175.299 176.117 0.397 0.000 1.010 646 I CA -0.574 60.957 61.300 0.386 0.000 1.098 646 I CB 1.700 39.872 38.000 0.287 0.000 1.266 646 I HN 0.389 nan 8.210 nan 0.000 0.434 647 I N 6.071 126.818 120.570 0.294 0.000 2.406 647 I HA 0.433 4.599 4.170 -0.007 0.000 0.290 647 I C -0.077 176.143 176.117 0.171 0.000 0.999 647 I CA -0.599 60.814 61.300 0.189 0.000 1.124 647 I CB 1.684 39.718 38.000 0.056 0.000 1.289 647 I HN 0.492 nan 8.210 nan 0.000 0.441 648 R N 5.436 126.045 120.500 0.182 0.000 2.288 648 R HA 0.524 4.860 4.340 -0.007 0.000 0.326 648 R C -0.879 175.470 176.300 0.081 0.000 0.959 648 R CA -0.215 55.951 56.100 0.110 0.000 0.834 648 R CB 1.234 31.495 30.300 -0.066 0.000 1.157 648 R HN 0.817 nan 8.270 nan 0.000 0.470 649 S N 3.084 118.868 115.700 0.140 0.000 2.566 649 S HA 0.478 4.943 4.470 -0.007 0.000 0.298 649 S C -0.518 174.238 174.600 0.260 0.000 1.083 649 S CA -1.030 57.321 58.200 0.251 0.000 0.978 649 S CB 2.244 65.695 63.200 0.418 0.000 1.073 649 S HN 0.619 nan 8.310 nan 0.000 0.491 650 K N 1.857 122.419 120.400 0.270 0.000 2.877 650 K HA 0.340 4.656 4.320 -0.007 0.000 0.176 650 K C -2.791 173.850 176.600 0.068 0.000 1.075 650 K CA -1.863 54.505 56.287 0.136 0.000 0.939 650 K CB 1.043 33.500 32.500 -0.073 0.000 1.237 650 K HN 0.512 nan 8.250 nan 0.000 0.607 651 P HA -0.042 nan 4.420 nan 0.000 0.268 651 P C -0.804 176.436 177.300 -0.100 0.000 1.205 651 P CA -0.007 62.693 63.100 -0.667 0.000 0.771 651 P CB 0.533 31.636 31.700 -0.995 0.000 0.858 652 N N 0.216 118.881 118.700 -0.058 0.000 2.525 652 N HA 0.221 4.956 4.740 -0.007 0.000 0.271 652 N C 0.440 176.050 175.510 0.168 0.000 1.194 652 N CA -0.218 52.900 53.050 0.114 0.000 0.964 652 N CB 0.207 38.725 38.487 0.051 0.000 1.126 652 N HN 0.430 nan 8.380 nan 0.000 0.452 653 T N -0.743 113.908 114.554 0.163 0.000 2.868 653 T HA 0.297 4.643 4.350 -0.007 0.000 0.292 653 T C 0.145 174.780 174.700 -0.109 0.000 1.028 653 T CA -0.668 61.417 62.100 -0.025 0.000 1.059 653 T CB 0.330 69.270 68.868 0.121 0.000 0.991 653 T HN 0.195 nan 8.240 nan 0.000 0.531 654 L N 3.215 124.272 121.223 -0.278 0.000 2.292 654 L HA 0.405 4.740 4.340 -0.007 0.000 0.284 654 L C -1.766 175.038 176.870 -0.111 0.000 1.065 654 L CA -2.405 52.321 54.840 -0.191 0.000 0.806 654 L CB 1.113 43.013 42.059 -0.264 0.000 1.175 654 L HN 0.568 nan 8.230 nan 0.000 0.431 655 P HA 0.005 nan 4.420 nan 0.000 0.268 655 P C -0.603 176.681 177.300 -0.026 0.000 1.204 655 P CA 0.032 63.118 63.100 -0.024 0.000 0.768 655 P CB 0.558 32.252 31.700 -0.010 0.000 0.842 656 D N -0.212 120.171 120.400 -0.029 0.000 2.723 656 D HA -0.224 4.412 4.640 -0.007 0.000 0.236 656 D C -0.531 175.735 176.300 -0.056 0.000 1.138 656 D CA 0.981 54.954 54.000 -0.045 0.000 0.676 656 D CB -1.538 39.240 40.800 -0.037 0.000 1.069 656 D HN 0.407 nan 8.370 nan 0.000 0.430 657 F N 0.484 120.270 119.950 -0.273 0.000 2.469 657 F HA 0.521 5.045 4.527 -0.005 0.000 0.332 657 F C 0.104 175.640 175.800 -0.440 0.000 1.103 657 F CA -0.224 57.545 58.000 -0.385 0.000 0.979 657 F CB 1.871 40.533 39.000 -0.563 0.000 1.137 657 F HN -0.127 nan 8.300 nan 0.000 0.463 658 S N 2.858 118.000 115.700 -0.929 0.000 2.776 658 S HA 0.859 5.325 4.470 -0.007 0.000 0.292 658 S C -0.167 173.943 174.600 -0.815 0.000 1.187 658 S CA 0.085 57.880 58.200 -0.675 0.000 0.834 658 S CB 1.065 64.106 63.200 -0.264 0.000 1.199 658 S HN 1.731 nan 8.310 nan 0.000 0.514 659 G N 1.091 109.704 108.800 -0.311 0.000 2.603 659 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.245 659 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.245 659 G C -1.013 173.931 174.900 0.073 0.000 1.195 659 G CA -0.033 44.968 45.100 -0.166 0.000 0.953 659 G HN 0.924 nan 8.290 nan 0.000 0.566 660 I N 3.055 123.707 120.570 0.137 0.000 2.354 660 I HA 0.512 4.678 4.170 -0.007 0.000 0.286 660 I C 1.223 177.623 176.117 0.471 0.000 1.007 660 I CA 0.239 61.715 61.300 0.293 0.000 1.167 660 I CB 0.396 38.497 38.000 0.168 0.000 1.320 660 I HN 0.859 nan 8.210 nan 0.000 0.458 661 G N 5.558 114.710 108.800 0.587 0.000 2.503 661 G HA2 0.500 4.456 3.960 -0.007 0.000 0.257 661 G HA3 0.500 4.456 3.960 -0.007 0.000 0.257 661 G C -0.536 174.567 174.900 0.339 0.000 1.214 661 G CA -0.162 45.216 45.100 0.463 0.000 0.839 661 G HN 0.371 nan 8.290 nan 0.000 0.559 662 V N 1.735 121.807 119.914 0.264 0.000 2.760 662 V HA 0.505 4.621 4.120 -0.007 0.000 0.309 662 V C -0.334 175.764 176.094 0.005 0.000 1.077 662 V CA -0.581 61.791 62.300 0.120 0.000 0.910 662 V CB 1.822 33.693 31.823 0.080 0.000 1.008 662 V HN 0.634 nan 8.190 nan 0.000 0.424 663 L N 4.178 125.265 121.223 -0.227 0.000 2.385 663 L HA 0.677 5.013 4.340 -0.007 0.000 0.273 663 L C -0.506 176.155 176.870 -0.349 0.000 0.990 663 L CA -0.433 54.039 54.840 -0.614 0.000 0.821 663 L CB 2.106 43.245 42.059 -1.534 0.000 1.279 663 L HN 0.619 nan 8.230 nan 0.000 0.412 664 K N 2.069 122.405 120.400 -0.107 0.000 2.378 664 K HA 0.640 4.956 4.320 -0.007 0.000 0.252 664 K C -0.997 175.811 176.600 0.347 0.000 0.931 664 K CA -0.448 55.938 56.287 0.167 0.000 0.794 664 K CB 2.048 34.606 32.500 0.097 0.000 1.181 664 K HN 0.609 nan 8.250 nan 0.000 0.425 665 S N 2.761 118.689 115.700 0.380 0.000 2.449 665 S HA 0.372 4.838 4.470 -0.007 0.000 0.310 665 S C -0.677 174.061 174.600 0.229 0.000 1.096 665 S CA -0.844 57.530 58.200 0.290 0.000 1.095 665 S CB 1.596 64.904 63.200 0.180 0.000 1.007 665 S HN 0.604 nan 8.310 nan 0.000 0.474 666 E N 2.413 122.738 120.200 0.208 0.000 2.155 666 E HA 0.239 4.585 4.350 -0.007 0.000 0.264 666 E C -1.908 174.852 176.600 0.268 0.000 0.886 666 E CA -0.523 56.000 56.400 0.205 0.000 0.752 666 E CB 1.432 31.224 29.700 0.153 0.000 1.133 666 E HN 0.763 nan 8.360 nan 0.000 0.414 667 Y N 3.402 123.790 120.300 0.147 0.000 2.369 667 Y HA 0.271 4.817 4.550 -0.006 0.000 0.337 667 Y C -0.563 175.519 175.900 0.303 0.000 0.961 667 Y CA -1.123 57.088 58.100 0.186 0.000 1.186 667 Y CB 0.710 39.261 38.460 0.152 0.000 1.139 667 Y HN 0.247 nan 8.280 nan 0.000 0.494 668 T N 5.109 119.768 114.554 0.174 0.000 2.823 668 T HA 0.804 5.150 4.350 -0.007 0.000 0.279 668 T C -0.856 173.828 174.700 -0.028 0.000 0.998 668 T CA -0.448 61.637 62.100 -0.025 0.000 0.994 668 T CB 1.308 70.171 68.868 -0.007 0.000 0.960 668 T HN 0.525 nan 8.240 nan 0.000 0.448 669 F N -1.528 118.201 119.950 -0.367 0.000 2.817 669 F HA 0.740 5.263 4.527 -0.007 0.000 0.317 669 F C -1.049 174.653 175.800 -0.164 0.000 1.168 669 F CA -1.315 56.511 58.000 -0.289 0.000 0.911 669 F CB 0.735 39.439 39.000 -0.493 0.000 1.337 669 F HN 0.484 nan 8.300 nan 0.000 0.464 670 T N 1.865 116.440 114.554 0.036 0.000 2.771 670 T HA 0.362 4.708 4.350 -0.007 0.000 0.281 670 T C -0.210 174.589 174.700 0.166 0.000 0.982 670 T CA -0.791 61.303 62.100 -0.010 0.000 0.978 670 T CB 0.548 69.439 68.868 0.038 0.000 0.930 670 T HN 0.824 nan 8.240 nan 0.000 0.447 671 N N 2.245 120.998 118.700 0.089 0.000 2.366 671 N HA 0.103 4.839 4.740 -0.007 0.000 0.277 671 N C 1.020 176.677 175.510 0.246 0.000 1.275 671 N CA -0.825 52.375 53.050 0.250 0.000 0.964 671 N CB 0.536 39.124 38.487 0.167 0.000 1.167 671 N HN 0.463 nan 8.380 nan 0.000 0.568 672 N N -0.506 118.348 118.700 0.256 0.000 2.609 672 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 672 N C 0.072 175.661 175.510 0.132 0.000 1.157 672 N CA 0.999 54.197 53.050 0.248 0.000 0.918 672 N CB -0.085 38.539 38.487 0.228 0.000 0.978 672 N HN 0.563 nan 8.380 nan 0.000 0.448 673 K N -0.545 119.916 120.400 0.102 0.000 2.455 673 K HA 0.147 4.463 4.320 -0.007 0.000 0.206 673 K C -0.279 176.346 176.600 0.043 0.000 1.027 673 K CA -0.229 56.090 56.287 0.053 0.000 1.113 673 K CB 0.149 32.671 32.500 0.037 0.000 0.850 673 K HN 0.036 nan 8.250 nan 0.000 0.503 674 N N 1.967 120.708 118.700 0.068 0.000 2.776 674 N HA -0.192 4.544 4.740 -0.007 0.000 0.250 674 N C -1.354 174.163 175.510 0.012 0.000 1.112 674 N CA 0.816 53.896 53.050 0.051 0.000 0.733 674 N CB -0.727 37.783 38.487 0.039 0.000 1.097 674 N HN 0.324 nan 8.380 nan 0.000 0.558 675 Q N 0.209 120.004 119.800 -0.008 0.000 2.282 675 Q HA 0.408 4.744 4.340 -0.007 0.000 0.260 675 Q C -0.125 175.804 176.000 -0.119 0.000 0.964 675 Q CA -0.896 54.876 55.803 -0.052 0.000 0.880 675 Q CB 1.200 29.908 28.738 -0.050 0.000 1.286 675 Q HN 0.074 nan 8.270 nan 0.000 0.445 676 R N 1.818 122.237 120.500 -0.135 0.000 2.570 676 R HA 0.108 4.444 4.340 -0.007 0.000 0.277 676 R C -0.656 175.446 176.300 -0.330 0.000 1.039 676 R CA 0.543 56.511 56.100 -0.220 0.000 1.065 676 R CB 0.280 30.488 30.300 -0.153 0.000 0.964 676 R HN 0.647 nan 8.270 nan 0.000 0.428 677 D N -0.067 119.964 120.400 -0.616 0.000 2.552 677 D HA 0.453 5.089 4.640 -0.007 0.000 0.239 677 D C -1.252 174.615 176.300 -0.723 0.000 1.139 677 D CA -0.217 53.362 54.000 -0.702 0.000 0.914 677 D CB 1.981 42.246 40.800 -0.891 0.000 1.461 677 D HN 0.289 nan 8.370 nan 0.000 0.462 678 T N 1.960 116.291 114.554 -0.371 0.000 3.071 678 T HA 0.549 4.895 4.350 -0.007 0.000 0.311 678 T C -0.844 173.867 174.700 0.019 0.000 1.042 678 T CA -0.787 61.225 62.100 -0.147 0.000 1.028 678 T CB 1.258 70.075 68.868 -0.086 0.000 1.068 678 T HN 0.173 nan 8.240 nan 0.000 0.451 679 R N 1.351 121.948 120.500 0.161 0.000 2.795 679 R HA 0.943 5.279 4.340 -0.007 0.000 0.275 679 R C -1.090 175.345 176.300 0.226 0.000 0.981 679 R CA -0.943 55.286 56.100 0.215 0.000 0.917 679 R CB 2.221 32.713 30.300 0.321 0.000 1.202 679 R HN 0.751 nan 8.270 nan 0.000 0.469 680 A N 0.655 123.592 122.820 0.195 0.000 2.587 680 A HA 0.660 4.976 4.320 -0.007 0.000 0.293 680 A C -1.817 175.897 177.584 0.217 0.000 1.087 680 A CA -0.567 51.586 52.037 0.194 0.000 0.692 680 A CB 1.984 21.067 19.000 0.138 0.000 1.291 680 A HN 0.827 nan 8.150 nan 0.000 0.407 681 H N -0.547 118.591 119.070 0.113 0.000 2.974 681 H HA 0.730 5.282 4.556 -0.007 0.000 0.366 681 H C -0.627 174.769 175.328 0.114 0.000 1.155 681 H CA 0.452 56.554 56.048 0.091 0.000 1.186 681 H CB 1.859 31.657 29.762 0.060 0.000 1.799 681 H HN 1.172 nan 8.280 nan 0.000 0.541 682 A N 2.604 125.296 122.820 -0.213 0.000 2.401 682 A HA 0.736 5.052 4.320 -0.007 0.000 0.310 682 A C -1.121 176.440 177.584 -0.038 0.000 1.075 682 A CA -0.615 51.404 52.037 -0.031 0.000 0.746 682 A CB 1.606 20.582 19.000 -0.039 0.000 1.277 682 A HN 0.588 nan 8.150 nan 0.000 0.425 683 S N 0.526 116.263 115.700 0.062 0.000 2.526 683 S HA 0.767 5.233 4.470 -0.007 0.000 0.293 683 S C -0.181 174.446 174.600 0.045 0.000 1.092 683 S CA -0.421 57.823 58.200 0.072 0.000 0.980 683 S CB 1.704 64.987 63.200 0.138 0.000 1.048 683 S HN 1.299 nan 8.310 nan 0.000 0.483 684 S N 1.726 117.471 115.700 0.075 0.000 2.568 684 S HA 0.872 5.338 4.470 -0.007 0.000 0.302 684 S C -0.716 173.955 174.600 0.118 0.000 1.082 684 S CA -0.742 57.520 58.200 0.103 0.000 1.009 684 S CB 1.283 64.544 63.200 0.101 0.000 1.069 684 S HN 0.764 nan 8.310 nan 0.000 0.500 685 I N 0.863 121.522 120.570 0.149 0.000 2.680 685 I HA 0.354 4.520 4.170 -0.007 0.000 0.291 685 I C -1.387 174.809 176.117 0.130 0.000 1.244 685 I CA -0.445 60.915 61.300 0.100 0.000 1.042 685 I CB 2.251 40.275 38.000 0.041 0.000 1.277 685 I HN 0.849 nan 8.210 nan 0.000 0.423 686 Q N 5.203 125.045 119.800 0.070 0.000 2.288 686 Q HA 0.341 4.677 4.340 -0.007 0.000 0.258 686 Q C -1.441 174.593 176.000 0.057 0.000 0.957 686 Q CA -0.028 55.843 55.803 0.114 0.000 0.919 686 Q CB 0.723 29.494 28.738 0.055 0.000 1.185 686 Q HN 0.486 nan 8.270 nan 0.000 0.408 687 F N 4.248 124.222 119.950 0.040 0.000 2.619 687 F HA 0.173 4.694 4.527 -0.009 0.000 0.350 687 F C -0.289 175.501 175.800 -0.016 0.000 1.259 687 F CA -0.373 57.637 58.000 0.017 0.000 1.204 687 F CB 0.243 39.272 39.000 0.048 0.000 1.556 687 F HN 0.251 nan 8.300 nan 0.000 0.650 688 V N 5.548 125.490 119.914 0.047 0.000 2.370 688 V HA 0.111 4.227 4.120 -0.007 0.000 0.257 688 V C 1.491 177.589 176.094 0.007 0.000 1.064 688 V CA -0.545 61.763 62.300 0.014 0.000 0.975 688 V CB 0.334 32.140 31.823 -0.029 0.000 1.067 688 V HN 0.586 nan 8.190 nan 0.000 0.485 689 R N 4.039 124.555 120.500 0.027 0.000 2.105 689 R HA -0.153 4.183 4.340 -0.007 0.000 0.239 689 R C 2.224 178.507 176.300 -0.028 0.000 1.135 689 R CA 1.482 57.591 56.100 0.015 0.000 0.967 689 R CB -0.875 29.433 30.300 0.012 0.000 0.861 689 R HN 0.726 nan 8.270 nan 0.000 0.442 690 A N 1.516 124.314 122.820 -0.036 0.000 1.972 690 A HA -0.158 4.158 4.320 -0.007 0.000 0.219 690 A C 1.881 179.413 177.584 -0.087 0.000 1.169 690 A CA 1.310 53.312 52.037 -0.059 0.000 0.635 690 A CB -0.241 18.735 19.000 -0.040 0.000 0.810 690 A HN 0.376 nan 8.150 nan 0.000 0.446 691 E N -0.770 119.387 120.200 -0.072 0.000 2.371 691 E HA 0.081 4.427 4.350 -0.007 0.000 0.194 691 E C 1.383 177.925 176.600 -0.096 0.000 1.012 691 E CA 0.357 56.708 56.400 -0.081 0.000 0.860 691 E CB -0.009 29.648 29.700 -0.072 0.000 0.811 691 E HN 0.623 nan 8.360 nan 0.000 0.502 692 L N 0.369 121.539 121.223 -0.088 0.000 2.513 692 L HA 0.213 4.549 4.340 -0.007 0.000 0.222 692 L C 1.071 177.886 176.870 -0.093 0.000 1.096 692 L CA -0.394 54.396 54.840 -0.085 0.000 0.857 692 L CB 0.204 42.232 42.059 -0.051 0.000 1.026 692 L HN -0.074 nan 8.230 nan 0.000 0.469 693 A N 0.551 123.300 122.820 -0.117 0.000 2.445 693 A HA 0.469 4.784 4.320 -0.007 0.000 0.242 693 A C 0.758 178.207 177.584 -0.225 0.000 1.075 693 A CA 0.330 52.285 52.037 -0.138 0.000 0.777 693 A CB -0.011 18.905 19.000 -0.140 0.000 1.013 693 A HN 0.224 nan 8.150 nan 0.000 0.493 694 G N -0.077 108.633 108.800 -0.151 0.000 2.621 694 G HA2 0.494 4.449 3.960 -0.007 0.000 0.271 694 G HA3 0.494 4.449 3.960 -0.007 0.000 0.271 694 G C -0.483 174.275 174.900 -0.237 0.000 1.236 694 G CA -0.615 44.406 45.100 -0.131 0.000 0.958 694 G HN 0.486 nan 8.290 nan 0.000 0.512 695 F N -0.579 119.385 119.950 0.023 0.000 2.375 695 F HA 0.558 5.080 4.527 -0.008 0.000 0.333 695 F C 1.099 176.919 175.800 0.033 0.000 1.104 695 F CA 0.286 58.304 58.000 0.031 0.000 1.149 695 F CB 1.668 40.681 39.000 0.023 0.000 1.190 695 F HN 0.580 nan 8.300 nan 0.000 0.533 696 G N -0.379 108.545 108.800 0.207 0.000 2.820 696 G HA2 0.732 4.688 3.960 -0.007 0.000 0.291 696 G HA3 0.732 4.688 3.960 -0.007 0.000 0.291 696 G C -0.794 174.189 174.900 0.139 0.000 1.323 696 G CA -0.583 44.602 45.100 0.142 0.000 1.055 696 G HN 0.965 nan 8.290 nan 0.000 0.520 697 G N -1.969 106.912 108.800 0.134 0.000 2.550 697 G HA2 0.750 4.706 3.960 -0.007 0.000 0.293 697 G HA3 0.750 4.706 3.960 -0.007 0.000 0.293 697 G C -1.440 173.605 174.900 0.242 0.000 1.402 697 G CA -0.189 44.997 45.100 0.143 0.000 0.784 697 G HN 1.441 nan 8.290 nan 0.000 0.482 698 F N -2.063 117.897 119.950 0.015 0.000 2.779 698 F HA 0.946 5.468 4.527 -0.008 0.000 0.316 698 F C 0.012 175.764 175.800 -0.081 0.000 1.164 698 F CA -0.592 57.409 58.000 0.002 0.000 0.924 698 F CB 1.338 40.363 39.000 0.042 0.000 1.348 698 F HN 1.372 nan 8.300 nan 0.000 0.467 699 G N -1.088 107.565 108.800 -0.246 0.000 2.554 699 G HA2 0.741 4.697 3.960 -0.007 0.000 0.306 699 G HA3 0.741 4.697 3.960 -0.007 0.000 0.306 699 G C -1.195 173.312 174.900 -0.655 0.000 1.320 699 G CA -0.341 44.225 45.100 -0.889 0.000 0.800 699 G HN 1.865 nan 8.290 nan 0.000 0.481 700 G N -2.180 105.864 108.800 -1.259 0.000 2.342 700 G HA2 0.558 4.514 3.960 -0.007 0.000 0.297 700 G HA3 0.558 4.514 3.960 -0.007 0.000 0.297 700 G C -2.315 172.333 174.900 -0.420 0.000 1.313 700 G CA -0.674 44.200 45.100 -0.378 0.000 0.830 700 G HN 0.651 nan 8.290 nan 0.000 0.506 701 Y N -1.138 119.316 120.300 0.256 0.000 2.468 701 Y HA 0.652 5.198 4.550 -0.007 0.000 0.342 701 Y C 0.176 176.317 175.900 0.403 0.000 1.021 701 Y CA -0.757 57.553 58.100 0.349 0.000 1.079 701 Y CB 2.764 41.441 38.460 0.361 0.000 1.226 701 Y HN 0.355 nan 8.280 nan 0.000 0.460 702 V N 2.125 122.327 119.914 0.481 0.000 2.604 702 V HA 0.486 4.601 4.120 -0.007 0.000 0.305 702 V C -1.216 175.004 176.094 0.210 0.000 1.043 702 V CA -0.956 61.415 62.300 0.118 0.000 0.888 702 V CB 1.208 33.013 31.823 -0.030 0.000 0.995 702 V HN 0.834 nan 8.190 nan 0.000 0.429 703 W N 3.134 124.333 121.300 -0.169 0.000 3.118 703 W HA 0.802 5.458 4.660 -0.007 0.000 0.328 703 W C -1.897 174.428 176.519 -0.323 0.000 1.239 703 W CA -1.453 55.789 57.345 -0.172 0.000 1.176 703 W CB 0.835 30.272 29.460 -0.038 0.000 1.433 703 W HN 0.343 nan 8.180 nan 0.000 0.562 704 F N 2.873 122.875 119.950 0.087 0.000 2.444 704 F HA 0.236 4.759 4.527 -0.007 0.000 0.360 704 F C 0.768 176.684 175.800 0.193 0.000 1.106 704 F CA 0.381 58.383 58.000 0.003 0.000 1.170 704 F CB 0.325 39.321 39.000 -0.008 0.000 1.113 704 F HN 0.421 nan 8.300 nan 0.000 0.521 718 A N 1.131 124.087 122.820 0.227 0.000 2.531 718 A HA 0.544 4.860 4.320 -0.007 0.000 0.236 718 A C 0.776 178.527 177.584 0.280 0.000 1.062 718 A CA 0.605 52.794 52.037 0.254 0.000 0.760 718 A CB 0.013 19.131 19.000 0.197 0.000 0.995 718 A HN 2.407 nan 8.150 nan 0.000 0.501 719 A N 2.288 125.220 122.820 0.187 0.000 2.294 719 A HA 0.617 4.933 4.320 -0.007 0.000 0.316 719 A C 0.486 178.146 177.584 0.126 0.000 1.359 719 A CA 0.228 52.325 52.037 0.099 0.000 0.956 719 A CB -0.220 18.558 19.000 -0.371 0.000 1.155 719 A HN 1.951 nan 8.150 nan 0.000 0.544 720 A N 1.888 124.805 122.820 0.160 0.000 2.306 720 A HA 0.646 4.961 4.320 -0.007 0.000 0.314 720 A C 1.267 178.909 177.584 0.097 0.000 1.164 720 A CA 0.177 52.289 52.037 0.124 0.000 0.822 720 A CB 0.131 19.200 19.000 0.115 0.000 1.130 720 A HN 2.577 nan 8.150 nan 0.000 0.496 721 G N 1.113 109.959 108.800 0.077 0.000 2.160 721 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.251 721 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.251 721 G C 0.122 175.053 174.900 0.052 0.000 1.008 721 G CA 0.183 45.317 45.100 0.058 0.000 0.724 721 G HN 0.651 nan 8.290 nan 0.000 0.514 722 I N 1.703 122.303 120.570 0.050 0.000 2.556 722 I HA 0.143 4.309 4.170 -0.007 0.000 0.284 722 I C 1.184 177.317 176.117 0.027 0.000 1.114 722 I CA 0.393 61.716 61.300 0.040 0.000 1.418 722 I CB 0.376 38.393 38.000 0.029 0.000 1.394 722 I HN 0.042 nan 8.210 nan 0.000 0.552 723 T N 6.458 121.029 114.554 0.027 0.000 2.851 723 T HA 0.383 4.729 4.350 -0.007 0.000 0.298 723 T C 0.136 174.813 174.700 -0.038 0.000 0.977 723 T CA -0.328 61.774 62.100 0.004 0.000 1.126 723 T CB 0.960 69.841 68.868 0.021 0.000 0.916 723 T HN 0.320 nan 8.240 nan 0.000 0.529 724 V N 4.862 124.718 119.914 -0.098 0.000 2.531 724 V HA 0.423 4.539 4.120 -0.007 0.000 0.301 724 V C -0.304 175.772 176.094 -0.030 0.000 1.034 724 V CA -1.155 61.002 62.300 -0.237 0.000 0.865 724 V CB 1.805 33.291 31.823 -0.561 0.000 0.995 724 V HN 0.778 nan 8.190 nan 0.000 0.424 725 N N 3.067 121.711 118.700 -0.094 0.000 2.405 725 N HA 0.572 5.308 4.740 -0.007 0.000 0.299 725 N C -0.927 174.452 175.510 -0.220 0.000 1.075 725 N CA -0.543 52.473 53.050 -0.055 0.000 0.884 725 N CB 2.712 41.166 38.487 -0.056 0.000 1.194 725 N HN 0.565 nan 8.380 nan 0.000 0.491 726 L N 2.434 123.402 121.223 -0.424 0.000 2.275 726 L HA 0.482 4.817 4.340 -0.007 0.000 0.288 726 L C -0.979 175.769 176.870 -0.203 0.000 1.046 726 L CA -0.244 54.268 54.840 -0.547 0.000 0.805 726 L CB 0.352 41.762 42.059 -1.083 0.000 1.193 726 L HN 0.352 nan 8.230 nan 0.000 0.426 727 L N 3.318 124.484 121.223 -0.096 0.000 2.333 727 L HA 0.526 4.862 4.340 -0.007 0.000 0.269 727 L C -0.476 176.414 176.870 0.034 0.000 1.010 727 L CA -1.254 53.576 54.840 -0.017 0.000 0.818 727 L CB 1.748 43.792 42.059 -0.026 0.000 1.306 727 L HN 0.619 nan 8.230 nan 0.000 0.430 728 D N 1.041 121.459 120.400 0.030 0.000 2.371 728 D HA 0.131 4.767 4.640 -0.007 0.000 0.242 728 D C -2.140 174.138 176.300 -0.036 0.000 1.218 728 D CA -1.870 52.112 54.000 -0.030 0.000 0.945 728 D CB 0.398 41.203 40.800 0.009 0.000 1.137 728 D HN 0.157 nan 8.370 nan 0.000 0.464 729 P HA -0.106 nan 4.420 nan 0.000 0.221 729 P C 1.103 178.412 177.300 0.015 0.000 1.145 729 P CA 1.936 65.020 63.100 -0.026 0.000 0.795 729 P CB -0.094 31.588 31.700 -0.030 0.000 0.775 730 T N -5.366 109.206 114.554 0.031 0.000 3.129 730 T HA 0.287 4.633 4.350 -0.007 0.000 0.251 730 T C 1.477 176.215 174.700 0.064 0.000 1.117 730 T CA 0.630 62.765 62.100 0.059 0.000 1.034 730 T CB -0.767 68.157 68.868 0.094 0.000 0.968 730 T HN 0.219 nan 8.240 nan 0.000 0.526 731 G N 1.110 109.939 108.800 0.048 0.000 2.176 731 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.232 731 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.232 731 G C -0.029 174.902 174.900 0.052 0.000 0.986 731 G CA -0.129 44.993 45.100 0.037 0.000 0.643 731 G HN 0.535 nan 8.290 nan 0.000 0.522 732 I N 1.215 121.838 120.570 0.088 0.000 2.588 732 I HA 0.222 4.387 4.170 -0.007 0.000 0.283 732 I C 1.211 177.374 176.117 0.077 0.000 1.119 732 I CA -0.402 60.967 61.300 0.116 0.000 1.419 732 I CB 0.985 39.101 38.000 0.194 0.000 1.394 732 I HN 0.269 nan 8.210 nan 0.000 0.562 733 R N 5.735 126.275 120.500 0.068 0.000 2.347 733 R HA 0.255 4.590 4.340 -0.007 0.000 0.304 733 R C 0.371 176.700 176.300 0.048 0.000 1.072 733 R CA -0.206 55.916 56.100 0.037 0.000 0.980 733 R CB 0.591 30.911 30.300 0.033 0.000 0.986 733 R HN 0.636 nan 8.270 nan 0.000 0.448 734 L N 3.084 124.316 121.223 0.016 0.000 2.408 734 L HA 0.403 4.739 4.340 -0.007 0.000 0.215 734 L C 0.553 177.423 176.870 0.000 0.000 1.081 734 L CA 0.172 55.025 54.840 0.021 0.000 0.840 734 L CB 0.314 42.400 42.059 0.043 0.000 1.002 734 L HN 0.693 nan 8.230 nan 0.000 0.468 735 A N -1.093 121.705 122.820 -0.037 0.000 2.610 735 A HA 0.666 4.982 4.320 -0.007 0.000 0.291 735 A C -0.997 176.648 177.584 0.102 0.000 1.086 735 A CA -0.287 51.774 52.037 0.039 0.000 0.677 735 A CB 1.834 20.881 19.000 0.079 0.000 1.278 735 A HN -0.151 nan 8.150 nan 0.000 0.414 736 T N -0.480 114.192 114.554 0.197 0.000 2.903 736 T HA 0.811 5.157 4.350 -0.007 0.000 0.299 736 T C -0.636 174.172 174.700 0.180 0.000 1.093 736 T CA 0.352 62.572 62.100 0.199 0.000 1.002 736 T CB 1.832 70.752 68.868 0.088 0.000 1.127 736 T HN 1.490 nan 8.240 nan 0.000 0.488 737 T N 0.783 115.392 114.554 0.091 0.000 2.731 737 T HA 0.772 5.118 4.350 -0.007 0.000 0.300 737 T C -1.321 173.342 174.700 -0.062 0.000 1.283 737 T CA -0.193 61.867 62.100 -0.067 0.000 1.005 737 T CB 1.462 70.134 68.868 -0.327 0.000 1.420 737 T HN 0.993 nan 8.240 nan 0.000 0.503 738 T N -0.454 114.061 114.554 -0.065 0.000 2.906 738 T HA 0.667 5.013 4.350 -0.007 0.000 0.295 738 T C 0.074 174.770 174.700 -0.007 0.000 1.075 738 T CA -0.528 61.554 62.100 -0.029 0.000 1.005 738 T CB 1.050 69.919 68.868 0.002 0.000 1.136 738 T HN 0.917 nan 8.240 nan 0.000 0.498 739 T N 0.607 115.183 114.554 0.037 0.000 2.930 739 T HA 0.346 4.692 4.350 -0.007 0.000 0.306 739 T C 0.222 174.969 174.700 0.077 0.000 1.045 739 T CA -0.522 61.632 62.100 0.090 0.000 1.134 739 T CB 0.002 68.951 68.868 0.135 0.000 0.961 739 T HN 0.848 nan 8.240 nan 0.000 0.545 740 D N 1.970 122.422 120.400 0.088 0.000 2.440 740 D HA 0.091 4.727 4.640 -0.007 0.000 0.269 740 D C 1.358 177.721 176.300 0.104 0.000 1.249 740 D CA -1.110 52.937 54.000 0.078 0.000 1.055 740 D CB 0.216 41.054 40.800 0.064 0.000 1.104 740 D HN 0.490 nan 8.370 nan 0.000 0.561 741 I N -0.892 119.731 120.570 0.088 0.000 2.567 741 I HA -0.211 3.955 4.170 -0.007 0.000 0.257 741 I C 1.611 177.801 176.117 0.122 0.000 1.184 741 I CA 1.631 62.986 61.300 0.091 0.000 1.451 741 I CB -0.145 37.893 38.000 0.064 0.000 1.089 741 I HN 0.617 nan 8.210 nan 0.000 0.441 742 T N -2.972 111.676 114.554 0.157 0.000 3.107 742 T HA 0.273 4.619 4.350 -0.007 0.000 0.249 742 T C 1.348 176.255 174.700 0.345 0.000 1.096 742 T CA 0.346 62.574 62.100 0.213 0.000 1.012 742 T CB 0.363 69.371 68.868 0.233 0.000 0.977 742 T HN 0.509 nan 8.240 nan 0.000 0.527 743 G N 0.868 109.851 108.800 0.305 0.000 2.143 743 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.249 743 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.249 743 G C -0.122 175.007 174.900 0.380 0.000 0.981 743 G CA 0.148 45.462 45.100 0.357 0.000 0.665 743 G HN 0.813 nan 8.290 nan 0.000 0.528 744 H N -0.333 118.808 119.070 0.118 0.000 2.463 744 H HA 0.629 5.181 4.556 -0.007 0.000 0.332 744 H C -0.047 175.223 175.328 -0.097 0.000 1.127 744 H CA 0.069 55.977 56.048 -0.234 0.000 1.238 744 H CB 1.351 30.808 29.762 -0.508 0.000 1.478 744 H HN 0.452 nan 8.280 nan 0.000 0.499 745 Y N 2.697 122.598 120.300 -0.666 0.000 2.609 745 Y HA 0.426 4.972 4.550 -0.006 0.000 0.342 745 Y C -1.298 174.189 175.900 -0.689 0.000 1.058 745 Y CA -1.134 56.659 58.100 -0.512 0.000 1.055 745 Y CB 1.417 39.629 38.460 -0.412 0.000 1.292 745 Y HN 0.677 nan 8.280 nan 0.000 0.476 746 N N 0.274 118.546 118.700 -0.712 0.000 2.823 746 N HA 0.444 5.179 4.740 -0.007 0.000 0.251 746 N C -2.306 172.659 175.510 -0.908 0.000 1.392 746 N CA -0.608 51.956 53.050 -0.810 0.000 0.864 746 N CB 2.173 40.383 38.487 -0.461 0.000 1.481 746 N HN 0.620 nan 8.380 nan 0.000 0.508 747 F N 0.255 119.899 119.950 -0.511 0.000 2.539 747 F HA 0.351 4.874 4.527 -0.007 0.000 0.318 747 F C -0.467 175.172 175.800 -0.268 0.000 1.135 747 F CA -0.381 57.405 58.000 -0.356 0.000 0.915 747 F CB 1.711 40.472 39.000 -0.398 0.000 1.176 747 F HN 0.517 nan 8.300 nan 0.000 0.440 748 D N -0.807 119.591 120.400 -0.002 0.000 2.654 748 D HA 0.391 5.026 4.640 -0.007 0.000 0.255 748 D C -0.755 175.551 176.300 0.009 0.000 1.101 748 D CA -1.252 52.748 54.000 0.000 0.000 1.116 748 D CB 0.412 41.196 40.800 -0.026 0.000 1.348 748 D HN 0.525 nan 8.370 nan 0.000 0.609 749 N N -1.595 117.120 118.700 0.025 0.000 2.740 749 N HA -0.156 4.580 4.740 -0.007 0.000 0.248 749 N C -0.962 174.588 175.510 0.067 0.000 1.062 749 N CA 0.171 53.210 53.050 -0.018 0.000 0.704 749 N CB -1.309 37.068 38.487 -0.183 0.000 0.968 749 N HN 0.339 nan 8.380 nan 0.000 0.547 750 L N 0.302 121.629 121.223 0.174 0.000 2.275 750 L HA 0.363 4.698 4.340 -0.007 0.000 0.288 750 L C 1.165 178.258 176.870 0.371 0.000 1.046 750 L CA -0.542 54.405 54.840 0.179 0.000 0.805 750 L CB 1.496 43.503 42.059 -0.088 0.000 1.193 750 L HN 0.097 nan 8.230 nan 0.000 0.426 751 T N 2.631 117.455 114.554 0.450 0.000 2.930 751 T HA 0.055 4.401 4.350 -0.007 0.000 0.306 751 T C 0.470 175.330 174.700 0.266 0.000 1.045 751 T CA -0.191 62.098 62.100 0.315 0.000 1.134 751 T CB -0.056 68.983 68.868 0.285 0.000 0.961 751 T HN 0.634 nan 8.240 nan 0.000 0.545 752 N N 2.358 121.125 118.700 0.113 0.000 2.412 752 N HA 0.443 5.179 4.740 -0.007 0.000 0.254 752 N C 0.406 175.987 175.510 0.118 0.000 1.232 752 N CA 0.523 53.641 53.050 0.114 0.000 0.880 752 N CB 0.384 38.886 38.487 0.026 0.000 1.076 752 N HN 0.941 nan 8.380 nan 0.000 0.458 753 G N 1.394 110.273 108.800 0.131 0.000 2.350 753 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.276 753 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.276 753 G C -1.732 173.136 174.900 -0.052 0.000 1.313 753 G CA -0.956 44.139 45.100 -0.009 0.000 0.903 753 G HN 0.600 nan 8.290 nan 0.000 0.490 754 N N -0.437 118.107 118.700 -0.260 0.000 2.443 754 N HA 0.719 5.455 4.740 -0.007 0.000 0.295 754 N C -1.372 173.778 175.510 -0.599 0.000 1.076 754 N CA -0.345 52.533 53.050 -0.288 0.000 0.919 754 N CB 1.560 39.966 38.487 -0.136 0.000 1.176 754 N HN 0.473 nan 8.380 nan 0.000 0.487 755 Y N 0.149 120.228 120.300 -0.367 0.000 2.638 755 Y HA 0.547 5.093 4.550 -0.007 0.000 0.339 755 Y C -0.617 175.050 175.900 -0.389 0.000 1.084 755 Y CA -1.003 56.920 58.100 -0.295 0.000 1.068 755 Y CB 1.392 39.717 38.460 -0.225 0.000 1.294 755 Y HN 0.113 nan 8.280 nan 0.000 0.480 756 L N 1.817 122.994 121.223 -0.077 0.000 2.346 756 L HA 0.788 5.124 4.340 -0.007 0.000 0.274 756 L C -1.208 175.598 176.870 -0.106 0.000 1.007 756 L CA -1.255 53.518 54.840 -0.112 0.000 0.818 756 L CB 1.887 43.907 42.059 -0.064 0.000 1.284 756 L HN 0.257 nan 8.230 nan 0.000 0.424 757 V N 1.182 121.020 119.914 -0.127 0.000 2.409 757 V HA 0.339 4.455 4.120 -0.007 0.000 0.291 757 V C -0.268 175.650 176.094 -0.292 0.000 1.020 757 V CA -0.590 61.603 62.300 -0.179 0.000 0.848 757 V CB 1.617 33.405 31.823 -0.059 0.000 0.990 757 V HN 0.780 nan 8.190 nan 0.000 0.430 758 E N 4.278 124.272 120.200 -0.344 0.000 2.129 758 E HA 0.485 4.831 4.350 -0.007 0.000 0.268 758 E C -1.631 174.765 176.600 -0.340 0.000 0.900 758 E CA -0.601 55.664 56.400 -0.226 0.000 0.755 758 E CB 0.962 30.601 29.700 -0.102 0.000 1.117 758 E HN 0.533 nan 8.360 nan 0.000 0.410 759 F N 3.530 123.495 119.950 0.025 0.000 2.405 759 F HA 0.236 4.759 4.527 -0.007 0.000 0.355 759 F C 0.078 175.931 175.800 0.088 0.000 1.121 759 F CA -0.772 57.252 58.000 0.041 0.000 1.112 759 F CB 1.395 40.466 39.000 0.117 0.000 1.126 759 F HN 0.175 nan 8.300 nan 0.000 0.481 760 V N 5.550 125.572 119.914 0.181 0.000 2.408 760 V HA 0.146 4.262 4.120 -0.007 0.000 0.267 760 V C 0.469 176.662 176.094 0.166 0.000 1.047 760 V CA -0.720 61.672 62.300 0.152 0.000 0.937 760 V CB 0.514 32.389 31.823 0.087 0.000 0.999 760 V HN 0.574 nan 8.190 nan 0.000 0.472 761 M N 6.806 126.532 119.600 0.210 0.000 2.219 761 M HA 0.293 4.769 4.480 -0.007 0.000 0.353 761 M C -2.097 174.314 176.300 0.185 0.000 1.304 761 M CA -2.104 53.318 55.300 0.203 0.000 1.115 761 M CB -0.040 32.744 32.600 0.306 0.000 1.664 761 M HN 0.316 nan 8.290 nan 0.000 0.459 762 P HA 0.053 nan 4.420 nan 0.000 0.269 762 P C -0.281 177.211 177.300 0.320 0.000 1.209 762 P CA -0.221 63.008 63.100 0.215 0.000 0.776 762 P CB 0.406 32.212 31.700 0.177 0.000 0.876 763 E N 1.154 121.503 120.200 0.247 0.000 2.480 763 E HA 0.178 4.524 4.350 -0.007 0.000 0.258 763 E C 0.972 177.711 176.600 0.232 0.000 0.984 763 E CA 0.930 57.451 56.400 0.202 0.000 0.930 763 E CB -0.492 29.288 29.700 0.133 0.000 0.936 763 E HN 0.761 nan 8.360 nan 0.000 0.466 764 G N 3.336 112.201 108.800 0.108 0.000 2.176 764 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.232 764 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.232 764 G C -0.693 173.958 174.900 -0.415 0.000 0.986 764 G CA 0.129 45.147 45.100 -0.137 0.000 0.643 764 G HN 0.506 nan 8.290 nan 0.000 0.522 765 Y N 0.295 120.639 120.300 0.074 0.000 2.485 765 Y HA 0.757 5.303 4.550 -0.007 0.000 0.345 765 Y C 0.684 176.540 175.900 -0.072 0.000 0.998 765 Y CA -0.755 57.357 58.100 0.020 0.000 1.059 765 Y CB 1.592 40.091 38.460 0.065 0.000 1.234 765 Y HN 0.434 nan 8.280 nan 0.000 0.461 766 I N -0.382 120.121 120.570 -0.110 0.000 3.042 766 I HA 0.798 4.964 4.170 -0.007 0.000 0.310 766 I C -3.116 172.668 176.117 -0.556 0.000 1.117 766 I CA -3.093 57.880 61.300 -0.545 0.000 1.003 766 I CB 2.700 40.357 38.000 -0.572 0.000 1.228 766 I HN 0.233 nan 8.210 nan 0.000 0.443 767 P HA 0.219 nan 4.420 nan 0.000 0.277 767 P C -0.405 176.552 177.300 -0.572 0.000 1.240 767 P CA -0.080 62.531 63.100 -0.816 0.000 0.798 767 P CB 0.985 31.898 31.700 -1.313 0.000 0.979 782 V N 0.162 120.165 119.914 0.148 0.000 3.178 782 V HA 0.910 5.026 4.120 -0.007 0.000 0.302 782 V C -1.188 175.112 176.094 0.343 0.000 1.262 782 V CA -0.665 61.758 62.300 0.206 0.000 1.030 782 V CB 1.919 33.810 31.823 0.112 0.000 1.074 782 V HN 1.999 nan 8.190 nan 0.000 0.438 783 F N 1.020 121.067 119.950 0.162 0.000 2.536 783 F HA 0.887 5.410 4.527 -0.007 0.000 0.322 783 F C -0.568 175.292 175.800 0.101 0.000 1.144 783 F CA 0.028 58.133 58.000 0.175 0.000 0.924 783 F CB 1.767 40.870 39.000 0.172 0.000 1.181 783 F HN 0.778 nan 8.300 nan 0.000 0.438 784 E N 3.484 123.325 120.200 -0.598 0.000 2.343 784 E HA 0.292 4.638 4.350 -0.007 0.000 0.278 784 E C -0.951 175.351 176.600 -0.496 0.000 0.910 784 E CA -0.887 55.210 56.400 -0.504 0.000 0.757 784 E CB 1.359 30.943 29.700 -0.194 0.000 1.218 784 E HN 0.582 nan 8.360 nan 0.000 0.435 785 N N 1.751 120.214 118.700 -0.395 0.000 2.707 785 N HA -0.224 4.512 4.740 -0.007 0.000 0.253 785 N C 0.528 175.928 175.510 -0.183 0.000 0.998 785 N CA 1.522 54.439 53.050 -0.222 0.000 0.751 785 N CB -1.168 37.247 38.487 -0.120 0.000 0.920 785 N HN 0.991 nan 8.380 nan 0.000 0.539 786 G N -0.847 107.787 108.800 -0.277 0.000 2.203 786 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.263 786 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.263 786 G C -0.135 174.877 174.900 0.187 0.000 1.012 786 G CA 0.502 45.651 45.100 0.082 0.000 0.749 786 G HN 0.478 nan 8.290 nan 0.000 0.512 787 R N -0.816 119.713 120.500 0.049 0.000 2.439 787 R HA 0.399 4.735 4.340 -0.007 0.000 0.310 787 R C -1.068 175.468 176.300 0.393 0.000 0.955 787 R CA -1.061 55.156 56.100 0.194 0.000 0.853 787 R CB 1.323 31.661 30.300 0.064 0.000 1.171 787 R HN 0.236 nan 8.270 nan 0.000 0.449 788 Y N 4.112 124.643 120.300 0.386 0.000 2.367 788 Y HA 0.446 4.992 4.550 -0.007 0.000 0.342 788 Y C -0.506 175.589 175.900 0.326 0.000 0.979 788 Y CA -0.997 57.345 58.100 0.403 0.000 1.161 788 Y CB 0.657 39.294 38.460 0.295 0.000 1.155 788 Y HN 0.513 nan 8.280 nan 0.000 0.503 789 I N 6.364 126.878 120.570 -0.094 0.000 2.389 789 I HA 0.631 4.797 4.170 -0.007 0.000 0.288 789 I C -0.502 175.457 176.117 -0.263 0.000 0.999 789 I CA -0.857 60.355 61.300 -0.147 0.000 1.129 789 I CB 1.418 39.400 38.000 -0.031 0.000 1.288 789 I HN 0.752 nan 8.210 nan 0.000 0.444 790 A N 5.711 128.401 122.820 -0.216 0.000 2.350 790 A HA 0.497 4.813 4.320 -0.007 0.000 0.324 790 A C -0.881 176.690 177.584 -0.021 0.000 1.118 790 A CA -0.519 51.446 52.037 -0.119 0.000 0.783 790 A CB 1.012 19.975 19.000 -0.061 0.000 1.236 790 A HN 0.771 nan 8.150 nan 0.000 0.457 791 H N 1.217 120.249 119.070 -0.063 0.000 2.582 791 H HA 0.573 5.124 4.556 -0.007 0.000 0.345 791 H C -1.267 174.011 175.328 -0.083 0.000 1.104 791 H CA 0.285 56.298 56.048 -0.058 0.000 1.390 791 H CB 1.452 31.192 29.762 -0.037 0.000 1.461 791 H HN 0.465 nan 8.280 nan 0.000 0.551 792 V N 4.244 123.914 119.914 -0.407 0.000 2.841 792 V HA 0.261 4.376 4.120 -0.007 0.000 0.310 792 V C -0.791 175.164 176.094 -0.232 0.000 1.090 792 V CA -0.427 61.694 62.300 -0.298 0.000 0.930 792 V CB 2.517 33.972 31.823 -0.614 0.000 1.014 792 V HN 0.924 nan 8.190 nan 0.000 0.425 793 T N 7.485 122.004 114.554 -0.058 0.000 2.770 793 T HA 0.573 4.919 4.350 -0.007 0.000 0.283 793 T C -0.537 174.186 174.700 0.039 0.000 0.988 793 T CA -0.249 61.867 62.100 0.028 0.000 0.957 793 T CB 0.778 69.697 68.868 0.086 0.000 0.930 793 T HN 0.406 nan 8.240 nan 0.000 0.443 794 I N 3.965 124.599 120.570 0.107 0.000 2.336 794 I HA 0.430 4.596 4.170 -0.007 0.000 0.292 794 I C 0.302 176.477 176.117 0.097 0.000 0.991 794 I CA -0.637 60.732 61.300 0.115 0.000 1.227 794 I CB 1.077 39.182 38.000 0.175 0.000 1.366 794 I HN 0.528 nan 8.210 nan 0.000 0.466 795 K N 5.547 125.989 120.400 0.071 0.000 2.716 795 K HA 0.170 4.485 4.320 -0.007 0.000 0.249 795 K C -0.534 176.090 176.600 0.040 0.000 1.004 795 K CA -0.734 55.581 56.287 0.046 0.000 0.968 795 K CB 1.967 34.489 32.500 0.036 0.000 1.214 795 K HN 0.676 nan 8.250 nan 0.000 0.476 801 T N 2.629 117.294 114.554 0.186 0.000 2.879 801 T HA 0.683 5.029 4.350 -0.007 0.000 0.290 801 T C -1.108 173.752 174.700 0.268 0.000 0.993 801 T CA -0.477 61.755 62.100 0.221 0.000 0.975 801 T CB 1.243 70.227 68.868 0.192 0.000 0.981 801 T HN 0.349 nan 8.240 nan 0.000 0.439 802 I N 4.030 124.831 120.570 0.385 0.000 2.420 802 I HA 0.384 4.550 4.170 -0.007 0.000 0.282 802 I C -0.481 175.960 176.117 0.541 0.000 1.019 802 I CA -0.742 60.832 61.300 0.456 0.000 1.130 802 I CB 1.496 39.822 38.000 0.543 0.000 1.262 802 I HN 0.531 nan 8.210 nan 0.000 0.454 803 D N 4.910 125.535 120.400 0.375 0.000 2.326 803 D HA 0.764 5.400 4.640 -0.007 0.000 0.251 803 D C -0.166 176.097 176.300 -0.061 0.000 1.023 803 D CA -0.288 53.898 54.000 0.310 0.000 0.966 803 D CB 2.713 43.808 40.800 0.493 0.000 1.156 803 D HN 0.581 nan 8.370 nan 0.000 0.494 804 A N 0.196 122.762 122.820 -0.424 0.000 2.402 804 A HA 0.650 4.965 4.320 -0.007 0.000 0.291 804 A C -0.090 176.742 177.584 -1.254 0.000 1.051 804 A CA -0.705 50.841 52.037 -0.818 0.000 0.716 804 A CB 1.464 19.738 19.000 -1.210 0.000 1.223 804 A HN 0.464 nan 8.150 nan 0.000 0.425 805 G N 1.083 109.079 108.800 -1.340 0.000 2.348 805 G HA2 0.563 4.519 3.960 -0.007 0.000 0.312 805 G HA3 0.563 4.519 3.960 -0.007 0.000 0.312 805 G C -0.995 173.373 174.900 -0.886 0.000 1.126 805 G CA -0.342 43.830 45.100 -1.547 0.000 0.865 805 G HN 0.460 nan 8.290 nan 0.000 0.474 806 L N 1.838 122.615 121.223 -0.743 0.000 2.329 806 L HA 0.661 4.996 4.340 -0.007 0.000 0.279 806 L C 0.401 177.223 176.870 -0.080 0.000 1.014 806 L CA -1.155 53.431 54.840 -0.424 0.000 0.814 806 L CB 1.500 43.204 42.059 -0.592 0.000 1.257 806 L HN 0.502 nan 8.230 nan 0.000 0.424 807 V N -0.587 119.344 119.914 0.028 0.000 2.962 807 V HA 0.713 4.828 4.120 -0.007 0.000 0.313 807 V C 0.139 176.316 176.094 0.138 0.000 1.099 807 V CA -0.797 61.576 62.300 0.121 0.000 0.971 807 V CB 1.820 33.635 31.823 -0.014 0.000 1.028 807 V HN 0.684 nan 8.190 nan 0.000 0.430 808 S N 1.541 117.264 115.700 0.038 0.000 2.568 808 S HA 0.098 4.564 4.470 -0.007 0.000 0.282 808 S C 0.211 174.693 174.600 -0.198 0.000 1.338 808 S CA -0.031 58.005 58.200 -0.274 0.000 1.045 808 S CB 0.206 63.277 63.200 -0.216 0.000 0.873 808 S HN 1.069 nan 8.310 nan 0.000 0.516 809 D N 0.000 120.253 120.400 -0.245 0.000 6.856 809 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 809 D CA 0.000 53.923 54.000 -0.128 0.000 0.868 809 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 809 D HN 0.000 nan 8.370 nan 0.000 0.683