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 1md7_1_A DATA FIRST_RESID 358 DATA SEQUENCE DcGQPRNLPN GDFRYTTTMG VNTYKARIQY YcHEPYYKMQ TXXXXXXXXQ DATA SEQUENCE GVYTcTAQGI WKNEQKGEKI PRcLPVcGKP VNPVEXXXXI IGGQKAKMGN DATA SEQUENCE FPWQVFTNIH GRGGGALLGD RWILTAAHTL YPKEHEAQSN ASLDVFLGHT DATA SEQUENCE NVEELMKLGN HPIRRVSVHP DYRQDESYNF EGDIALLELE NSVTLGPNLL DATA SEQUENCE PIcLPDNDTF YDLGLMGYVS GFGXXXXXXA HDLRFVRLPV ANPQAcENWL DATA SEQUENCE XXXXXXDVFS QNMFcAGHPS LKQDAcQGDA GGVFAVRDPN TDRWVATGIV DATA SEQUENCE SWGIGcSRGY GFYTKVLNYV DWIKKEME 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 358 D HA 0.000 nan 4.640 nan 0.000 0.175 358 D C 0.000 176.268 176.300 -0.053 0.000 2.045 358 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 358 D CB 0.000 40.804 40.800 0.006 0.000 0.688 359 c N 2.146 120.673 118.600 -0.123 0.000 1.616 359 c HA 0.880 5.450 4.570 -0.000 0.000 0.207 359 c C 1.590 175.720 174.090 0.067 0.000 3.063 359 c CA 0.698 56.944 56.329 -0.139 0.000 1.772 359 c CB -0.177 41.988 42.510 -0.576 0.000 2.018 359 c HN 0.720 nan 8.230 nan 0.000 0.303 360 G N -1.194 107.771 108.800 0.275 0.000 3.085 360 G HA2 0.495 4.455 3.960 -0.000 0.000 0.264 360 G HA3 0.495 4.455 3.960 -0.000 0.000 0.264 360 G C -1.619 173.537 174.900 0.426 0.000 1.206 360 G CA -0.136 45.145 45.100 0.301 0.000 0.809 360 G HN 0.536 nan 8.290 nan 0.000 0.592 361 Q N 1.271 121.228 119.800 0.262 0.000 2.307 361 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 361 Q C -2.225 173.798 176.000 0.038 0.000 0.998 361 Q CA -1.350 54.570 55.803 0.196 0.000 0.923 361 Q CB 0.807 29.633 28.738 0.147 0.000 1.196 361 Q HN 0.142 nan 8.270 nan 0.000 0.416 362 P HA -0.141 nan 4.420 nan 0.000 0.264 362 P C -0.872 176.215 177.300 -0.355 0.000 1.173 362 P CA 0.230 62.823 63.100 -0.844 0.000 0.761 362 P CB 0.437 31.105 31.700 -1.721 0.000 0.794 363 R N 2.586 122.908 120.500 -0.296 0.000 2.694 363 R HA 0.074 4.414 4.340 -0.000 0.000 0.268 363 R C 0.517 176.789 176.300 -0.048 0.000 1.061 363 R CA -0.312 55.711 56.100 -0.127 0.000 1.133 363 R CB 0.171 30.385 30.300 -0.144 0.000 1.020 363 R HN 0.446 nan 8.270 nan 0.000 0.475 364 N N 2.030 120.727 118.700 -0.004 0.000 2.482 364 N HA 0.120 4.860 4.740 -0.000 0.000 0.260 364 N C -1.296 174.194 175.510 -0.035 0.000 1.236 364 N CA -0.225 52.849 53.050 0.039 0.000 0.938 364 N CB 0.767 39.262 38.487 0.013 0.000 1.128 364 N HN 0.468 nan 8.380 nan 0.000 0.448 365 L N 3.712 124.928 121.223 -0.010 0.000 2.454 365 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 365 L C -2.478 174.336 176.870 -0.093 0.000 1.025 365 L CA -1.771 52.996 54.840 -0.121 0.000 0.901 365 L CB 1.293 43.241 42.059 -0.185 0.000 1.210 365 L HN 0.545 nan 8.230 nan 0.000 0.457 366 P HA -0.019 nan 4.420 nan 0.000 0.265 366 P C -0.347 176.874 177.300 -0.132 0.000 1.187 366 P CA 0.641 63.688 63.100 -0.089 0.000 0.766 366 P CB 0.379 32.029 31.700 -0.082 0.000 0.820 367 N N -0.678 117.937 118.700 -0.141 0.000 2.778 367 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 367 N C 0.500 176.042 175.510 0.054 0.000 1.069 367 N CA 1.032 53.928 53.050 -0.257 0.000 0.831 367 N CB -1.214 36.823 38.487 -0.749 0.000 1.142 367 N HN 0.822 nan 8.380 nan 0.000 0.573 368 G N -1.522 107.252 108.800 -0.043 0.000 2.645 368 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 368 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 368 G C -1.639 172.982 174.900 -0.465 0.000 1.415 368 G CA -0.086 44.739 45.100 -0.459 0.000 0.785 368 G HN 0.028 nan 8.290 nan 0.000 0.483 369 D N -2.003 117.917 120.400 -0.800 0.000 3.158 369 D HA 0.743 5.383 4.640 -0.000 0.000 0.314 369 D C -1.516 174.465 176.300 -0.531 0.000 1.308 369 D CA -0.187 53.440 54.000 -0.622 0.000 1.001 369 D CB 1.906 42.314 40.800 -0.653 0.000 1.389 369 D HN 0.633 nan 8.370 nan 0.000 0.595 370 F N -0.827 118.873 119.950 -0.416 0.000 2.703 370 F HA 0.635 5.162 4.527 -0.000 0.000 0.308 370 F C -1.371 174.421 175.800 -0.014 0.000 1.126 370 F CA -1.033 56.815 58.000 -0.253 0.000 0.959 370 F CB 0.885 39.389 39.000 -0.827 0.000 1.297 370 F HN 0.353 nan 8.300 nan 0.000 0.441 371 R N 1.183 121.842 120.500 0.263 0.000 2.854 371 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 371 R C -2.140 174.234 176.300 0.123 0.000 0.996 371 R CA -0.943 55.232 56.100 0.125 0.000 0.961 371 R CB 1.880 32.211 30.300 0.052 0.000 1.182 371 R HN 0.784 nan 8.270 nan 0.000 0.479 372 Y N 0.343 120.726 120.300 0.138 0.000 2.323 372 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 372 Y C 1.088 177.033 175.900 0.076 0.000 1.092 372 Y CA -0.075 58.100 58.100 0.126 0.000 1.150 372 Y CB 2.259 40.797 38.460 0.129 0.000 1.200 372 Y HN 0.802 nan 8.280 nan 0.000 0.472 373 T N -2.306 112.388 114.554 0.233 0.000 3.134 373 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 373 T C 0.239 175.019 174.700 0.132 0.000 1.027 373 T CA -0.122 62.062 62.100 0.140 0.000 0.913 373 T CB -0.188 68.738 68.868 0.097 0.000 1.046 373 T HN 0.515 nan 8.240 nan 0.000 0.553 374 T N 1.785 116.448 114.554 0.183 0.000 2.887 374 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 374 T C -0.481 174.257 174.700 0.063 0.000 1.087 374 T CA -0.730 61.440 62.100 0.118 0.000 1.009 374 T CB 1.554 70.511 68.868 0.148 0.000 1.203 374 T HN 0.165 nan 8.240 nan 0.000 0.518 375 T N 3.712 118.268 114.554 0.003 0.000 2.777 375 T HA 0.009 4.359 4.350 -0.000 0.000 0.273 375 T C 0.735 175.335 174.700 -0.166 0.000 1.016 375 T CA 0.418 62.485 62.100 -0.054 0.000 1.156 375 T CB -0.559 68.277 68.868 -0.053 0.000 1.019 375 T HN 0.499 nan 8.240 nan 0.000 0.503 376 M N 1.814 121.287 119.600 -0.212 0.000 2.162 376 M HA 0.520 5.000 4.480 -0.000 0.000 0.356 376 M C 1.112 177.102 176.300 -0.517 0.000 1.303 376 M CA -0.151 54.845 55.300 -0.508 0.000 1.116 376 M CB 0.472 32.931 32.600 -0.235 0.000 1.632 376 M HN 0.828 nan 8.290 nan 0.000 0.469 377 G N 2.384 110.640 108.800 -0.907 0.000 2.148 377 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.203 377 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.203 377 G C -0.410 174.384 174.900 -0.177 0.000 0.993 377 G CA -0.266 44.616 45.100 -0.364 0.000 0.661 377 G HN 0.699 nan 8.290 nan 0.000 0.518 378 V N 1.764 121.552 119.914 -0.209 0.000 2.289 378 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 378 V C 0.300 176.467 176.094 0.121 0.000 1.026 378 V CA -0.951 61.336 62.300 -0.021 0.000 0.807 378 V CB 1.155 32.954 31.823 -0.040 0.000 1.044 378 V HN 0.283 nan 8.190 nan 0.000 0.443 379 N N 2.037 120.867 118.700 0.215 0.000 2.410 379 N HA 0.041 4.781 4.740 -0.000 0.000 0.231 379 N C 0.562 176.106 175.510 0.058 0.000 1.172 379 N CA 0.055 53.292 53.050 0.312 0.000 0.849 379 N CB 0.808 39.573 38.487 0.463 0.000 1.116 379 N HN 0.547 nan 8.380 nan 0.000 0.485 380 T N 0.314 114.889 114.554 0.035 0.000 2.874 380 T HA 0.055 4.405 4.350 -0.000 0.000 0.281 380 T C -0.093 174.602 174.700 -0.008 0.000 0.994 380 T CA -0.445 61.661 62.100 0.010 0.000 1.015 380 T CB 0.570 69.457 68.868 0.031 0.000 1.028 380 T HN 0.210 nan 8.240 nan 0.000 0.523 381 Y N 2.870 123.093 120.300 -0.128 0.000 3.142 381 Y HA -0.149 4.401 4.550 -0.000 0.000 0.347 381 Y C 1.428 177.266 175.900 -0.103 0.000 1.269 381 Y CA 0.941 58.960 58.100 -0.134 0.000 1.560 381 Y CB -0.032 38.376 38.460 -0.088 0.000 1.220 381 Y HN 0.940 nan 8.280 nan 0.000 0.626 382 K N 0.685 120.924 120.400 -0.269 0.000 3.584 382 K HA -0.245 4.075 4.320 -0.000 0.000 0.300 382 K C 0.447 176.958 176.600 -0.148 0.000 1.285 382 K CA 0.752 56.806 56.287 -0.388 0.000 1.008 382 K CB -1.669 30.433 32.500 -0.664 0.000 1.271 382 K HN 0.827 nan 8.250 nan 0.000 0.447 383 A N 1.835 124.602 122.820 -0.088 0.000 2.429 383 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 383 A C 0.309 178.004 177.584 0.186 0.000 1.088 383 A CA 0.457 52.539 52.037 0.075 0.000 0.784 383 A CB 0.365 19.466 19.000 0.168 0.000 1.038 383 A HN 0.344 nan 8.150 nan 0.000 0.501 384 R N 0.439 121.129 120.500 0.317 0.000 2.508 384 R HA 0.535 4.875 4.340 -0.000 0.000 0.283 384 R C -1.250 175.203 176.300 0.255 0.000 1.120 384 R CA -0.406 55.872 56.100 0.296 0.000 0.958 384 R CB 0.944 31.340 30.300 0.160 0.000 1.215 384 R HN 0.905 nan 8.270 nan 0.000 0.427 385 I N -0.055 120.601 120.570 0.144 0.000 3.067 385 I HA 0.626 4.796 4.170 -0.000 0.000 0.312 385 I C -1.268 174.796 176.117 -0.089 0.000 1.073 385 I CA -1.086 60.137 61.300 -0.128 0.000 1.016 385 I CB 2.355 39.945 38.000 -0.684 0.000 1.227 385 I HN 0.640 nan 8.210 nan 0.000 0.456 386 Q N 2.184 121.922 119.800 -0.103 0.000 2.274 386 Q HA 0.446 4.786 4.340 -0.000 0.000 0.268 386 Q C -2.115 173.913 176.000 0.047 0.000 1.015 386 Q CA -0.502 55.313 55.803 0.019 0.000 0.775 386 Q CB 1.591 30.377 28.738 0.079 0.000 1.256 386 Q HN 0.667 nan 8.270 nan 0.000 0.442 387 Y N 2.750 123.151 120.300 0.168 0.000 2.300 387 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 387 Y C -0.537 175.482 175.900 0.199 0.000 1.270 387 Y CA 0.208 58.380 58.100 0.120 0.000 1.352 387 Y CB 0.963 39.429 38.460 0.011 0.000 1.286 387 Y HN 0.594 nan 8.280 nan 0.000 0.536 388 Y N -1.305 119.085 120.300 0.149 0.000 2.348 388 Y HA 0.546 5.096 4.550 -0.000 0.000 0.321 388 Y C -1.294 174.569 175.900 -0.061 0.000 1.163 388 Y CA -1.967 56.154 58.100 0.034 0.000 1.070 388 Y CB -0.387 38.067 38.460 -0.010 0.000 1.250 388 Y HN 0.535 nan 8.280 nan 0.000 0.425 389 c N 2.652 121.250 118.600 -0.002 0.000 2.657 389 c HA 0.217 4.787 4.570 -0.000 0.000 0.404 389 c C 0.502 174.578 174.090 -0.024 0.000 1.291 389 c CA -0.124 56.160 56.329 -0.076 0.000 2.218 389 c CB -0.716 41.834 42.510 0.067 0.000 2.687 389 c HN 0.919 nan 8.230 nan 0.000 0.634 390 H N 0.726 119.840 119.070 0.073 0.000 2.929 390 H HA 0.275 4.831 4.556 -0.000 0.000 0.317 390 H C 0.091 175.516 175.328 0.160 0.000 1.031 390 H CA 0.488 56.613 56.048 0.129 0.000 1.466 390 H CB 0.288 30.107 29.762 0.095 0.000 1.482 390 H HN 0.563 nan 8.280 nan 0.000 0.561 391 E N 3.452 123.774 120.200 0.202 0.000 2.248 391 E HA 0.194 4.544 4.350 -0.000 0.000 0.272 391 E C -1.410 175.154 176.600 -0.059 0.000 1.008 391 E CA -1.888 54.557 56.400 0.076 0.000 0.856 391 E CB 0.871 30.599 29.700 0.046 0.000 1.120 391 E HN 0.504 nan 8.360 nan 0.000 0.397 392 P HA 0.050 nan 4.420 nan 0.000 0.259 392 P C 0.289 177.500 177.300 -0.148 0.000 1.233 392 P CA 0.495 63.462 63.100 -0.222 0.000 0.827 392 P CB 0.279 31.814 31.700 -0.275 0.000 1.154 393 Y N -1.071 119.272 120.300 0.072 0.000 2.571 393 Y HA 0.020 4.570 4.550 -0.000 0.000 0.294 393 Y C 0.781 176.551 175.900 -0.217 0.000 1.141 393 Y CA -0.013 58.044 58.100 -0.072 0.000 1.308 393 Y CB -0.230 38.153 38.460 -0.129 0.000 1.002 393 Y HN -0.088 nan 8.280 nan 0.000 0.551 394 Y N -0.310 120.100 120.300 0.183 0.000 2.598 394 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 394 Y C -0.280 175.682 175.900 0.103 0.000 1.038 394 Y CA -1.669 56.518 58.100 0.145 0.000 1.100 394 Y CB 1.848 40.400 38.460 0.154 0.000 1.281 394 Y HN -0.346 nan 8.280 nan 0.000 0.488 395 K N 1.773 122.333 120.400 0.266 0.000 2.561 395 K HA 0.294 4.614 4.320 -0.000 0.000 0.254 395 K C -1.210 175.469 176.600 0.132 0.000 0.942 395 K CA -0.789 55.595 56.287 0.162 0.000 0.818 395 K CB 2.753 35.321 32.500 0.114 0.000 1.306 395 K HN 0.693 nan 8.250 nan 0.000 0.435 396 M N 1.853 121.514 119.600 0.103 0.000 2.252 396 M HA -0.031 4.449 4.480 -0.000 0.000 0.321 396 M C 0.279 176.619 176.300 0.066 0.000 1.070 396 M CA 0.728 56.074 55.300 0.076 0.000 1.143 396 M CB 0.478 33.123 32.600 0.075 0.000 1.498 396 M HN 0.528 nan 8.290 nan 0.000 0.445 397 Q N 3.130 122.960 119.800 0.051 0.000 2.837 397 Q HA 0.122 4.462 4.340 -0.000 0.000 0.235 397 Q C -0.638 175.384 176.000 0.036 0.000 1.348 397 Q CA -0.301 55.527 55.803 0.042 0.000 0.990 397 Q CB 0.047 28.804 28.738 0.032 0.000 1.570 397 Q HN 0.764 nan 8.270 nan 0.000 0.575 408 G N 0.588 109.449 108.800 0.101 0.000 2.324 408 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.292 408 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.292 408 G C -0.279 174.800 174.900 0.298 0.000 1.079 408 G CA 0.186 45.430 45.100 0.240 0.000 1.026 408 G HN 0.216 nan 8.290 nan 0.000 0.506 409 V N 0.960 120.921 119.914 0.079 0.000 2.417 409 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 409 V C -0.226 175.849 176.094 -0.032 0.000 1.024 409 V CA -0.900 61.455 62.300 0.091 0.000 0.861 409 V CB 1.258 33.100 31.823 0.032 0.000 0.985 409 V HN 0.338 nan 8.190 nan 0.000 0.436 410 Y N 1.835 122.194 120.300 0.098 0.000 2.524 410 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 410 Y C 0.393 176.461 175.900 0.280 0.000 1.012 410 Y CA -0.887 57.322 58.100 0.182 0.000 1.068 410 Y CB 2.401 40.984 38.460 0.205 0.000 1.249 410 Y HN 0.610 nan 8.280 nan 0.000 0.468 411 T N -0.525 114.291 114.554 0.437 0.000 3.071 411 T HA 0.197 4.547 4.350 -0.000 0.000 0.311 411 T C -0.999 173.756 174.700 0.092 0.000 1.042 411 T CA -0.719 61.566 62.100 0.309 0.000 1.028 411 T CB 0.587 69.542 68.868 0.144 0.000 1.068 411 T HN 0.952 nan 8.240 nan 0.000 0.451 412 c N 7.175 125.575 118.600 -0.334 0.000 2.681 412 c HA 0.369 4.939 4.570 -0.000 0.000 0.396 412 c C 1.523 175.514 174.090 -0.166 0.000 1.363 412 c CA 0.529 56.472 56.329 -0.645 0.000 1.366 412 c CB -2.565 39.355 42.510 -0.982 0.000 2.251 412 c HN 1.045 nan 8.230 nan 0.000 0.619 413 T N 3.214 117.719 114.554 -0.082 0.000 2.791 413 T HA 0.273 4.623 4.350 -0.000 0.000 0.323 413 T C 1.363 176.060 174.700 -0.006 0.000 1.082 413 T CA 0.237 62.351 62.100 0.024 0.000 1.084 413 T CB 0.859 69.728 68.868 0.002 0.000 0.992 413 T HN 1.067 nan 8.240 nan 0.000 0.547 414 A N 1.431 124.205 122.820 -0.077 0.000 1.972 414 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 414 A C 2.492 179.877 177.584 -0.332 0.000 1.169 414 A CA 1.360 53.082 52.037 -0.525 0.000 0.635 414 A CB -0.760 17.926 19.000 -0.524 0.000 0.810 414 A HN 0.858 nan 8.150 nan 0.000 0.446 415 Q N -1.228 118.468 119.800 -0.174 0.000 2.050 415 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 415 Q C 1.462 177.392 176.000 -0.116 0.000 0.980 415 Q CA 1.609 57.339 55.803 -0.122 0.000 0.840 415 Q CB -0.686 28.010 28.738 -0.069 0.000 0.898 415 Q HN 1.141 nan 8.270 nan 0.000 0.424 416 G N 0.294 109.025 108.800 -0.116 0.000 2.407 416 G HA2 0.015 3.975 3.960 -0.000 0.000 0.210 416 G HA3 0.015 3.975 3.960 -0.000 0.000 0.210 416 G C -0.079 174.756 174.900 -0.109 0.000 1.015 416 G CA 0.041 45.073 45.100 -0.114 0.000 0.807 416 G HN 0.231 nan 8.290 nan 0.000 0.539 417 I N -3.387 117.118 120.570 -0.107 0.000 2.865 417 I HA 0.743 4.913 4.170 -0.000 0.000 0.302 417 I C -0.731 175.356 176.117 -0.049 0.000 1.140 417 I CA -2.556 58.715 61.300 -0.048 0.000 1.021 417 I CB 0.806 38.834 38.000 0.046 0.000 1.233 417 I HN 0.033 nan 8.210 nan 0.000 0.427 418 W N 3.559 124.900 121.300 0.068 0.000 2.218 418 W HA 0.603 5.263 4.660 0.000 0.000 0.326 418 W C 0.355 176.992 176.519 0.197 0.000 1.276 418 W CA 0.084 57.498 57.345 0.116 0.000 1.210 418 W CB 0.723 30.221 29.460 0.064 0.000 1.143 418 W HN 0.356 nan 8.180 nan 0.000 0.563 419 K N 1.288 121.969 120.400 0.469 0.000 2.499 419 K HA 0.354 4.674 4.320 -0.000 0.000 0.277 419 K C -1.485 175.164 176.600 0.082 0.000 1.025 419 K CA -1.261 55.214 56.287 0.313 0.000 0.900 419 K CB 2.531 35.117 32.500 0.143 0.000 1.494 419 K HN 0.534 nan 8.250 nan 0.000 0.442 420 N N 1.121 119.739 118.700 -0.136 0.000 2.549 420 N HA 0.034 4.774 4.740 -0.000 0.000 0.290 420 N C -0.392 175.027 175.510 -0.152 0.000 1.122 420 N CA -0.194 52.643 53.050 -0.355 0.000 0.885 420 N CB 1.111 39.094 38.487 -0.839 0.000 1.455 420 N HN 0.420 nan 8.380 nan 0.000 0.521 421 E N 1.716 121.860 120.200 -0.094 0.000 2.466 421 E HA -0.205 4.145 4.350 -0.000 0.000 0.208 421 E C 0.215 176.789 176.600 -0.043 0.000 1.196 421 E CA 1.181 57.552 56.400 -0.047 0.000 0.955 421 E CB 0.117 29.797 29.700 -0.033 0.000 0.919 421 E HN 0.726 nan 8.360 nan 0.000 0.619 422 Q N -0.912 118.853 119.800 -0.058 0.000 2.563 422 Q HA 0.078 4.418 4.340 -0.000 0.000 0.236 422 Q C 1.363 177.351 176.000 -0.019 0.000 0.792 422 Q CA 0.184 55.965 55.803 -0.036 0.000 0.960 422 Q CB 0.592 29.305 28.738 -0.043 0.000 1.304 422 Q HN 0.124 nan 8.270 nan 0.000 0.566 423 K N 0.012 120.399 120.400 -0.021 0.000 2.533 423 K HA 0.272 4.592 4.320 -0.000 0.000 0.202 423 K C 0.401 177.030 176.600 0.049 0.000 1.096 423 K CA 0.094 56.390 56.287 0.016 0.000 1.056 423 K CB 0.918 33.434 32.500 0.026 0.000 0.890 423 K HN 0.124 nan 8.250 nan 0.000 0.552 424 G N 2.341 111.159 108.800 0.030 0.000 2.756 424 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 424 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 424 G C 0.360 175.350 174.900 0.149 0.000 0.757 424 G CA 1.255 46.409 45.100 0.090 0.000 1.016 424 G HN 0.646 nan 8.290 nan 0.000 0.353 425 E N -1.514 118.828 120.200 0.237 0.000 4.174 425 E HA -0.247 4.103 4.350 -0.000 0.000 0.374 425 E C 0.558 177.242 176.600 0.140 0.000 0.582 425 E CA 2.382 58.891 56.400 0.182 0.000 1.359 425 E CB -1.168 28.598 29.700 0.109 0.000 1.820 425 E HN 0.809 nan 8.360 nan 0.000 0.388 426 K N 0.885 121.381 120.400 0.159 0.000 2.292 426 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 426 K C -0.467 176.167 176.600 0.057 0.000 0.940 426 K CA -0.841 55.486 56.287 0.068 0.000 0.811 426 K CB 0.766 33.292 32.500 0.045 0.000 1.120 426 K HN 0.127 nan 8.250 nan 0.000 0.428 427 I N 6.239 126.720 120.570 -0.148 0.000 2.692 427 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 427 I C -1.387 174.589 176.117 -0.234 0.000 1.159 427 I CA -1.800 59.269 61.300 -0.385 0.000 1.423 427 I CB -0.168 37.544 38.000 -0.480 0.000 1.380 427 I HN 0.685 nan 8.210 nan 0.000 0.580 428 P HA 0.165 nan 4.420 nan 0.000 0.280 428 P C -0.592 176.621 177.300 -0.146 0.000 1.278 428 P CA -0.488 62.538 63.100 -0.123 0.000 0.787 428 P CB 0.893 32.547 31.700 -0.076 0.000 1.163 429 R N -0.649 119.809 120.500 -0.070 0.000 2.532 429 R HA 0.472 4.812 4.340 -0.000 0.000 0.297 429 R C -1.292 175.002 176.300 -0.010 0.000 0.984 429 R CA -0.538 55.532 56.100 -0.049 0.000 0.884 429 R CB 0.849 31.138 30.300 -0.018 0.000 1.182 429 R HN 0.468 nan 8.270 nan 0.000 0.442 430 c N 5.487 124.081 118.600 -0.010 0.000 2.350 430 c HA 0.576 5.146 4.570 -0.000 0.000 0.348 430 c C -0.060 174.122 174.090 0.153 0.000 1.260 430 c CA -0.532 55.829 56.329 0.052 0.000 1.966 430 c CB 0.026 42.523 42.510 -0.020 0.000 2.380 430 c HN 0.666 nan 8.230 nan 0.000 0.535 431 L N 4.632 126.001 121.223 0.244 0.000 2.283 431 L HA 0.680 5.020 4.340 -0.000 0.000 0.259 431 L C -2.326 174.755 176.870 0.352 0.000 1.027 431 L CA -1.764 53.243 54.840 0.278 0.000 0.828 431 L CB 2.183 44.328 42.059 0.144 0.000 1.380 431 L HN 0.371 nan 8.230 nan 0.000 0.425 432 P HA 0.233 nan 4.420 nan 0.000 0.285 432 P C -1.124 176.147 177.300 -0.047 0.000 1.280 432 P CA -0.531 62.459 63.100 -0.184 0.000 0.862 432 P CB 2.031 33.526 31.700 -0.343 0.000 1.153 433 V N -0.463 119.422 119.914 -0.049 0.000 2.408 433 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 433 V C 0.756 176.863 176.094 0.022 0.000 1.047 433 V CA -0.888 61.424 62.300 0.021 0.000 0.937 433 V CB -0.750 31.110 31.823 0.061 0.000 0.999 433 V HN 0.792 nan 8.190 nan 0.000 0.472 434 c N 3.192 121.807 118.600 0.025 0.000 2.500 434 c HA 0.840 5.410 4.570 -0.000 0.000 0.367 434 c C 1.402 175.525 174.090 0.055 0.000 1.283 434 c CA 0.031 56.371 56.329 0.019 0.000 2.456 434 c CB 0.063 42.567 42.510 -0.010 0.000 2.457 434 c HN 2.295 nan 8.230 nan 0.000 0.632 435 G N 1.975 110.796 108.800 0.035 0.000 2.130 435 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.234 435 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.234 435 G C -0.106 175.016 174.900 0.368 0.000 0.562 435 G CA 1.170 46.353 45.100 0.138 0.000 1.039 435 G HN 1.342 nan 8.290 nan 0.000 0.378 436 K N 1.796 122.404 120.400 0.346 0.000 2.938 436 K HA 0.167 4.487 4.320 -0.000 0.000 0.222 436 K C -2.157 174.565 176.600 0.202 0.000 1.423 436 K CA -0.904 55.577 56.287 0.324 0.000 0.796 436 K CB 1.193 33.810 32.500 0.195 0.000 1.293 436 K HN 0.380 nan 8.250 nan 0.000 0.501 437 P HA -0.012 nan 4.420 nan 0.000 0.272 437 P C 0.203 177.518 177.300 0.025 0.000 1.254 437 P CA -0.424 62.669 63.100 -0.011 0.000 0.795 437 P CB 1.282 32.842 31.700 -0.233 0.000 1.022 438 V N 0.718 120.622 119.914 -0.018 0.000 3.249 438 V HA 0.204 4.324 4.120 -0.000 0.000 0.338 438 V C -0.133 175.936 176.094 -0.040 0.000 1.363 438 V CA 0.066 62.371 62.300 0.008 0.000 1.205 438 V CB -1.404 30.446 31.823 0.044 0.000 1.164 438 V HN 0.484 nan 8.190 nan 0.000 0.458 439 N N 0.866 119.508 118.700 -0.096 0.000 2.658 439 N HA 0.237 4.977 4.740 -0.000 0.000 0.238 439 N C -2.937 172.447 175.510 -0.211 0.000 1.495 439 N CA -0.439 52.528 53.050 -0.139 0.000 0.883 439 N CB 1.624 40.008 38.487 -0.172 0.000 1.463 439 N HN 0.282 nan 8.380 nan 0.000 0.531 440 P HA 0.181 nan 4.420 nan 0.000 0.306 440 P C -0.356 176.855 177.300 -0.148 0.000 1.301 440 P CA -0.191 62.855 63.100 -0.090 0.000 0.744 440 P CB 0.674 32.478 31.700 0.173 0.000 1.400 441 V N -4.680 115.174 119.914 -0.100 0.000 2.697 441 V HA 0.416 4.536 4.120 -0.000 0.000 0.296 441 V C -0.361 175.758 176.094 0.041 0.000 1.140 441 V CA -0.972 61.288 62.300 -0.067 0.000 0.921 441 V CB 0.717 32.447 31.823 -0.155 0.000 1.036 441 V HN 0.762 nan 8.190 nan 0.000 0.438 448 I N 0.362 120.923 120.570 -0.014 0.000 2.918 448 I HA 0.737 4.907 4.170 -0.000 0.000 0.301 448 I C -0.446 175.668 176.117 -0.006 0.000 1.312 448 I CA -0.404 60.883 61.300 -0.022 0.000 1.007 448 I CB 2.108 40.092 38.000 -0.026 0.000 1.281 448 I HN 0.739 nan 8.210 nan 0.000 0.440 449 G N 1.425 110.215 108.800 -0.017 0.000 2.554 449 G HA2 0.606 4.566 3.960 -0.000 0.000 0.306 449 G HA3 0.606 4.566 3.960 -0.000 0.000 0.306 449 G C -1.268 173.583 174.900 -0.083 0.000 1.320 449 G CA -0.156 44.921 45.100 -0.038 0.000 0.800 449 G HN 0.909 nan 8.290 nan 0.000 0.481 450 G N 0.049 108.768 108.800 -0.134 0.000 4.079 450 G HA2 0.531 4.491 3.960 -0.000 0.000 0.271 450 G HA3 0.531 4.491 3.960 -0.000 0.000 0.271 450 G C -0.085 174.663 174.900 -0.252 0.000 1.144 450 G CA 0.138 45.130 45.100 -0.181 0.000 0.700 450 G HN 0.774 nan 8.290 nan 0.000 0.500 451 Q N -0.215 119.309 119.800 -0.461 0.000 2.547 451 Q HA 0.619 4.959 4.340 -0.000 0.000 0.181 451 Q C -0.264 175.485 176.000 -0.419 0.000 1.005 451 Q CA -0.939 54.626 55.803 -0.396 0.000 1.005 451 Q CB 1.433 29.985 28.738 -0.311 0.000 1.574 451 Q HN 0.094 nan 8.270 nan 0.000 0.499 452 K N -0.629 119.662 120.400 -0.181 0.000 2.095 452 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 452 K C -1.329 175.443 176.600 0.287 0.000 0.977 452 K CA -0.407 55.882 56.287 0.003 0.000 0.900 452 K CB 1.523 34.034 32.500 0.018 0.000 1.060 452 K HN 0.622 nan 8.250 nan 0.000 0.449 453 A N 2.477 125.467 122.820 0.283 0.000 2.312 453 A HA 0.470 4.790 4.320 -0.000 0.000 0.328 453 A C -1.098 176.537 177.584 0.085 0.000 1.158 453 A CA -0.517 51.707 52.037 0.311 0.000 0.821 453 A CB 1.114 20.255 19.000 0.235 0.000 1.170 453 A HN 0.546 nan 8.150 nan 0.000 0.490 454 K N 1.927 122.335 120.400 0.014 0.000 2.221 454 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 454 K C -0.109 176.403 176.600 -0.147 0.000 0.944 454 K CA -0.743 55.506 56.287 -0.063 0.000 0.823 454 K CB 0.819 33.291 32.500 -0.047 0.000 1.113 454 K HN 0.711 nan 8.250 nan 0.000 0.431 455 M N 3.464 122.966 119.600 -0.164 0.000 2.453 455 M HA -0.052 4.428 4.480 -0.000 0.000 0.420 455 M C 0.966 177.145 176.300 -0.203 0.000 1.649 455 M CA 1.927 57.107 55.300 -0.200 0.000 0.937 455 M CB -1.235 31.260 32.600 -0.175 0.000 2.111 455 M HN 1.019 nan 8.290 nan 0.000 0.497 456 G N 3.035 111.678 108.800 -0.262 0.000 2.436 456 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.204 456 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.204 456 G C 0.973 175.571 174.900 -0.502 0.000 1.026 456 G CA 0.048 44.963 45.100 -0.309 0.000 0.658 456 G HN 0.557 nan 8.290 nan 0.000 0.499 457 N N 0.413 118.762 118.700 -0.585 0.000 2.037 457 N HA -0.067 4.673 4.740 -0.000 0.000 0.196 457 N C 0.397 174.903 175.510 -1.672 0.000 1.034 457 N CA 1.534 53.954 53.050 -1.051 0.000 0.861 457 N CB -0.296 37.556 38.487 -1.060 0.000 1.039 457 N HN 0.463 nan 8.380 nan 0.000 0.427 458 F N 0.629 120.070 119.950 -0.847 0.000 2.453 458 F HA 0.323 4.850 4.527 -0.000 0.000 0.358 458 F C -1.561 173.619 175.800 -1.033 0.000 1.129 458 F CA -1.785 55.479 58.000 -1.226 0.000 1.200 458 F CB 1.818 40.267 39.000 -0.918 0.000 1.431 458 F HN -0.052 nan 8.300 nan 0.000 0.503 459 P HA -0.090 nan 4.420 nan 0.000 0.227 459 P C 0.855 177.991 177.300 -0.274 0.000 1.161 459 P CA 0.967 63.776 63.100 -0.485 0.000 0.788 459 P CB -0.012 31.473 31.700 -0.359 0.000 0.822 460 W N -0.155 121.083 121.300 -0.103 0.000 3.353 460 W HA 0.447 5.107 4.660 -0.000 0.000 0.304 460 W C 0.452 176.971 176.519 -0.000 0.000 1.273 460 W CA -0.761 56.552 57.345 -0.054 0.000 1.773 460 W CB -1.401 28.024 29.460 -0.059 0.000 1.095 460 W HN -0.156 nan 8.180 nan 0.000 0.676 461 Q N 2.112 121.834 119.800 -0.131 0.000 2.313 461 Q HA 0.334 4.674 4.340 -0.000 0.000 0.266 461 Q C -0.834 175.234 176.000 0.114 0.000 0.989 461 Q CA 0.094 55.903 55.803 0.010 0.000 0.890 461 Q CB 1.080 29.764 28.738 -0.089 0.000 1.200 461 Q HN 0.137 nan 8.270 nan 0.000 0.396 462 V N 5.641 125.660 119.914 0.176 0.000 2.555 462 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 462 V C -0.980 175.285 176.094 0.286 0.000 1.038 462 V CA -0.792 61.621 62.300 0.189 0.000 0.887 462 V CB 1.439 33.330 31.823 0.114 0.000 0.991 462 V HN 0.778 nan 8.190 nan 0.000 0.434 463 F N 4.462 124.512 119.950 0.167 0.000 2.449 463 F HA 0.727 5.254 4.527 -0.000 0.000 0.342 463 F C 0.344 176.243 175.800 0.165 0.000 1.127 463 F CA -0.123 57.952 58.000 0.125 0.000 0.975 463 F CB 1.658 40.639 39.000 -0.033 0.000 1.146 463 F HN 0.641 nan 8.300 nan 0.000 0.444 464 T N 1.950 116.156 114.554 -0.579 0.000 2.919 464 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 464 T C -0.767 173.563 174.700 -0.616 0.000 1.020 464 T CA -0.822 61.045 62.100 -0.388 0.000 0.994 464 T CB 1.632 70.364 68.868 -0.228 0.000 1.180 464 T HN 0.617 nan 8.240 nan 0.000 0.566 465 N N 0.163 118.717 118.700 -0.243 0.000 2.732 465 N HA 0.246 4.986 4.740 -0.000 0.000 0.230 465 N C -0.284 175.156 175.510 -0.116 0.000 1.487 465 N CA -0.159 52.782 53.050 -0.182 0.000 0.765 465 N CB 0.106 38.576 38.487 -0.029 0.000 1.384 465 N HN 0.723 nan 8.380 nan 0.000 0.530 466 I N -0.020 120.459 120.570 -0.151 0.000 4.229 466 I HA 0.079 4.249 4.170 -0.000 0.000 0.228 466 I C 0.573 176.550 176.117 -0.235 0.000 0.998 466 I CA 0.079 61.264 61.300 -0.192 0.000 1.530 466 I CB -0.113 37.788 38.000 -0.166 0.000 1.406 466 I HN 0.242 nan 8.210 nan 0.000 0.449 467 H N 1.606 120.629 119.070 -0.078 0.000 2.483 467 H HA 0.443 5.000 4.556 -0.000 0.000 0.224 467 H C 0.068 175.369 175.328 -0.045 0.000 1.690 467 H CA 0.511 56.533 56.048 -0.044 0.000 1.217 467 H CB -0.162 29.583 29.762 -0.028 0.000 1.619 467 H HN 0.588 nan 8.280 nan 0.000 0.528 468 G N 1.054 109.863 108.800 0.015 0.000 2.592 468 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.684 468 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.684 468 G C -0.648 174.203 174.900 -0.081 0.000 1.291 468 G CA -1.197 43.898 45.100 -0.008 0.000 0.891 468 G HN 0.411 nan 8.290 nan 0.000 0.544 469 R N 0.194 120.644 120.500 -0.082 0.000 2.489 469 R HA 0.476 4.816 4.340 -0.000 0.000 0.287 469 R C 0.932 177.139 176.300 -0.155 0.000 1.053 469 R CA 0.847 56.846 56.100 -0.169 0.000 1.036 469 R CB 0.740 31.014 30.300 -0.043 0.000 0.966 469 R HN 1.053 nan 8.270 nan 0.000 0.432 470 G N 0.431 109.064 108.800 -0.279 0.000 3.086 470 G HA2 0.723 4.683 3.960 -0.000 0.000 0.282 470 G HA3 0.723 4.683 3.960 -0.000 0.000 0.282 470 G C -1.073 173.756 174.900 -0.119 0.000 1.343 470 G CA -0.502 44.498 45.100 -0.166 0.000 0.895 470 G HN 0.679 nan 8.290 nan 0.000 0.557 471 G N -2.563 106.213 108.800 -0.040 0.000 2.682 471 G HA2 0.842 4.802 3.960 -0.000 0.000 0.290 471 G HA3 0.842 4.802 3.960 -0.000 0.000 0.290 471 G C -0.707 174.222 174.900 0.050 0.000 1.425 471 G CA 0.159 45.295 45.100 0.060 0.000 0.807 471 G HN 1.733 nan 8.290 nan 0.000 0.482 472 G N -1.827 107.036 108.800 0.106 0.000 2.489 472 G HA2 0.742 4.702 3.960 -0.000 0.000 0.291 472 G HA3 0.742 4.702 3.960 -0.000 0.000 0.291 472 G C -1.306 173.694 174.900 0.166 0.000 1.487 472 G CA 0.402 45.565 45.100 0.105 0.000 0.795 472 G HN 1.705 nan 8.290 nan 0.000 0.513 473 A N 0.390 123.314 122.820 0.174 0.000 2.342 473 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 473 A C -0.117 177.573 177.584 0.176 0.000 1.125 473 A CA -0.596 51.585 52.037 0.240 0.000 0.785 473 A CB 1.350 20.481 19.000 0.218 0.000 1.221 473 A HN 0.961 nan 8.150 nan 0.000 0.463 474 L N 2.502 123.846 121.223 0.202 0.000 2.416 474 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 474 L C -0.930 176.015 176.870 0.124 0.000 1.161 474 L CA 0.009 54.938 54.840 0.149 0.000 0.845 474 L CB 0.468 42.610 42.059 0.138 0.000 1.119 474 L HN 0.612 nan 8.230 nan 0.000 0.464 475 L N 4.376 125.682 121.223 0.137 0.000 2.381 475 L HA 0.460 4.800 4.340 -0.000 0.000 0.274 475 L C 0.712 177.677 176.870 0.159 0.000 0.988 475 L CA -0.121 54.783 54.840 0.107 0.000 0.824 475 L CB 1.562 43.672 42.059 0.085 0.000 1.263 475 L HN 0.930 nan 8.230 nan 0.000 0.410 476 G N 3.014 111.875 108.800 0.102 0.000 2.583 476 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.292 476 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.292 476 G C 0.401 175.388 174.900 0.145 0.000 1.203 476 G CA 0.770 45.948 45.100 0.130 0.000 0.987 476 G HN 0.706 nan 8.290 nan 0.000 0.554 477 D N 0.566 121.092 120.400 0.209 0.000 2.380 477 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 477 D C 1.840 178.209 176.300 0.116 0.000 1.021 477 D CA 1.184 55.288 54.000 0.173 0.000 0.884 477 D CB 0.055 40.991 40.800 0.227 0.000 1.001 477 D HN 0.686 nan 8.370 nan 0.000 0.506 478 R N -0.983 119.578 120.500 0.101 0.000 2.522 478 R HA 0.288 4.628 4.340 -0.000 0.000 0.373 478 R C -1.393 174.655 176.300 -0.420 0.000 1.062 478 R CA -0.637 55.375 56.100 -0.146 0.000 1.167 478 R CB -0.894 29.253 30.300 -0.256 0.000 1.378 478 R HN -0.116 nan 8.270 nan 0.000 0.662 479 W N 1.627 122.930 121.300 0.006 0.000 3.022 479 W HA 0.508 5.168 4.660 -0.000 0.000 0.335 479 W C -0.626 175.893 176.519 -0.000 0.000 1.133 479 W CA -1.078 56.263 57.345 -0.006 0.000 1.219 479 W CB 1.573 31.023 29.460 -0.016 0.000 1.409 479 W HN 0.189 nan 8.180 nan 0.000 0.507 480 I N 1.353 122.054 120.570 0.218 0.000 2.465 480 I HA 0.663 4.833 4.170 -0.000 0.000 0.291 480 I C -1.225 174.979 176.117 0.146 0.000 1.014 480 I CA -1.177 60.206 61.300 0.139 0.000 1.093 480 I CB 1.041 39.074 38.000 0.055 0.000 1.267 480 I HN 0.270 nan 8.210 nan 0.000 0.431 481 L N 5.578 126.879 121.223 0.130 0.000 2.350 481 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 481 L C 0.097 177.020 176.870 0.088 0.000 1.099 481 L CA 0.848 55.759 54.840 0.120 0.000 0.808 481 L CB 1.239 43.365 42.059 0.112 0.000 1.149 481 L HN 1.023 nan 8.230 nan 0.000 0.442 482 T N 3.020 117.613 114.554 0.066 0.000 2.775 482 T HA 0.694 5.044 4.350 -0.000 0.000 0.320 482 T C -1.353 173.329 174.700 -0.031 0.000 1.597 482 T CA -0.107 61.998 62.100 0.010 0.000 1.022 482 T CB 0.823 69.674 68.868 -0.028 0.000 1.485 482 T HN 0.955 nan 8.240 nan 0.000 0.494 483 A N 1.501 124.272 122.820 -0.082 0.000 2.371 483 A HA 0.724 5.044 4.320 -0.000 0.000 0.257 483 A C 1.590 179.048 177.584 -0.210 0.000 1.089 483 A CA 0.354 52.328 52.037 -0.104 0.000 0.794 483 A CB 0.134 19.105 19.000 -0.049 0.000 1.029 483 A HN 1.347 nan 8.150 nan 0.000 0.488 484 A N 1.319 124.004 122.820 -0.227 0.000 1.873 484 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 484 A C 1.832 179.148 177.584 -0.446 0.000 1.186 484 A CA 1.721 53.517 52.037 -0.402 0.000 0.616 484 A CB -1.092 17.533 19.000 -0.625 0.000 0.823 484 A HN 1.148 nan 8.150 nan 0.000 0.442 485 H N -0.819 118.057 119.070 -0.323 0.000 2.539 485 H HA -0.085 4.471 4.556 0.000 0.000 0.292 485 H C 1.433 176.739 175.328 -0.036 0.000 1.069 485 H CA 1.621 57.642 56.048 -0.045 0.000 1.244 485 H CB -0.961 28.884 29.762 0.137 0.000 1.365 485 H HN 0.331 nan 8.280 nan 0.000 0.575 486 T N 1.687 115.865 114.554 -0.626 0.000 2.821 486 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 486 T C 2.269 176.817 174.700 -0.253 0.000 1.046 486 T CA 1.023 62.849 62.100 -0.456 0.000 1.139 486 T CB -0.108 68.510 68.868 -0.417 0.000 0.871 486 T HN 0.299 nan 8.240 nan 0.000 0.454 487 L N -0.651 120.346 121.223 -0.378 0.000 2.465 487 L HA 0.122 4.462 4.340 -0.000 0.000 0.224 487 L C 0.039 176.680 176.870 -0.382 0.000 1.145 487 L CA 0.626 55.208 54.840 -0.430 0.000 0.834 487 L CB -0.409 41.251 42.059 -0.666 0.000 0.944 487 L HN 0.264 nan 8.230 nan 0.000 0.451 488 Y N -0.632 119.672 120.300 0.006 0.000 2.509 488 Y HA 0.456 5.006 4.550 -0.000 0.000 0.341 488 Y C -2.052 173.642 175.900 -0.344 0.000 1.038 488 Y CA -3.157 54.893 58.100 -0.083 0.000 1.089 488 Y CB 0.506 38.941 38.460 -0.042 0.000 1.241 488 Y HN -0.253 nan 8.280 nan 0.000 0.468 489 P HA 0.037 nan 4.420 nan 0.000 0.269 489 P C -1.300 175.889 177.300 -0.185 0.000 1.215 489 P CA -0.515 62.197 63.100 -0.647 0.000 0.780 489 P CB 1.068 32.435 31.700 -0.554 0.000 0.898 490 K N 1.396 121.733 120.400 -0.105 0.000 2.249 490 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 490 K C 0.103 176.653 176.600 -0.083 0.000 1.033 490 K CA -0.642 55.611 56.287 -0.056 0.000 0.946 490 K CB 0.729 33.219 32.500 -0.016 0.000 1.005 490 K HN 0.338 nan 8.250 nan 0.000 0.469 491 E N 1.475 121.591 120.200 -0.140 0.000 2.485 491 E HA -0.167 4.183 4.350 -0.000 0.000 0.266 491 E C -0.407 176.156 176.600 -0.063 0.000 1.090 491 E CA 1.013 57.320 56.400 -0.154 0.000 0.987 491 E CB -0.019 29.496 29.700 -0.308 0.000 0.974 491 E HN 0.839 nan 8.360 nan 0.000 0.455 492 H N -1.544 117.497 119.070 -0.049 0.000 3.415 492 H HA -0.197 4.359 4.556 -0.000 0.000 0.213 492 H C -0.026 175.289 175.328 -0.022 0.000 1.091 492 H CA 0.626 56.655 56.048 -0.032 0.000 1.182 492 H CB -0.639 29.106 29.762 -0.028 0.000 1.160 492 H HN 0.466 nan 8.280 nan 0.000 0.319 493 E N 0.301 120.552 120.200 0.085 0.000 2.244 493 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 493 E C -0.528 176.086 176.600 0.024 0.000 0.914 493 E CA -0.145 56.280 56.400 0.042 0.000 0.794 493 E CB 1.635 31.342 29.700 0.011 0.000 1.210 493 E HN 0.333 nan 8.360 nan 0.000 0.414 494 A N 2.788 125.625 122.820 0.029 0.000 2.302 494 A HA 0.263 4.583 4.320 -0.000 0.000 0.285 494 A C -0.109 177.496 177.584 0.035 0.000 1.105 494 A CA -0.377 51.676 52.037 0.028 0.000 0.816 494 A CB 0.787 19.806 19.000 0.030 0.000 1.067 494 A HN 0.710 nan 8.150 nan 0.000 0.489 495 Q N 0.132 119.954 119.800 0.036 0.000 2.432 495 Q HA 0.414 4.754 4.340 -0.000 0.000 0.264 495 Q C 0.039 176.091 176.000 0.087 0.000 1.035 495 Q CA 0.891 56.729 55.803 0.058 0.000 0.908 495 Q CB 0.579 29.344 28.738 0.046 0.000 1.280 495 Q HN 0.990 nan 8.270 nan 0.000 0.455 496 S N 1.179 116.960 115.700 0.134 0.000 2.597 496 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 496 S C -1.053 173.599 174.600 0.086 0.000 1.132 496 S CA -1.244 57.020 58.200 0.106 0.000 0.835 496 S CB 0.648 63.911 63.200 0.106 0.000 1.092 496 S HN 0.610 nan 8.310 nan 0.000 0.457 497 N N 0.958 119.680 118.700 0.037 0.000 2.307 497 N HA 0.501 5.241 4.740 -0.000 0.000 0.230 497 N C -0.155 175.336 175.510 -0.033 0.000 1.297 497 N CA 0.738 53.791 53.050 0.006 0.000 0.884 497 N CB 0.419 38.904 38.487 -0.003 0.000 1.115 497 N HN 1.424 nan 8.380 nan 0.000 0.436 498 A N -0.048 122.723 122.820 -0.081 0.000 2.330 498 A HA 0.276 4.596 4.320 -0.000 0.000 0.303 498 A C -0.148 177.331 177.584 -0.175 0.000 1.150 498 A CA -0.858 51.064 52.037 -0.191 0.000 0.921 498 A CB -0.547 18.187 19.000 -0.443 0.000 1.462 498 A HN 0.596 nan 8.150 nan 0.000 0.388 499 S N 1.343 116.970 115.700 -0.123 0.000 2.568 499 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 499 S C 0.109 174.633 174.600 -0.126 0.000 1.338 499 S CA -0.184 57.956 58.200 -0.102 0.000 1.045 499 S CB 0.662 63.821 63.200 -0.068 0.000 0.873 499 S HN 0.752 nan 8.310 nan 0.000 0.516 500 L N 2.645 123.798 121.223 -0.117 0.000 2.282 500 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 500 L C -0.498 176.296 176.870 -0.127 0.000 1.075 500 L CA -0.250 54.514 54.840 -0.126 0.000 0.839 500 L CB 0.347 42.335 42.059 -0.118 0.000 1.219 500 L HN 0.667 nan 8.230 nan 0.000 0.434 501 D N 3.750 124.083 120.400 -0.111 0.000 2.303 501 D HA 0.367 5.007 4.640 -0.000 0.000 0.236 501 D C -0.569 175.611 176.300 -0.199 0.000 1.068 501 D CA -0.129 53.777 54.000 -0.156 0.000 0.830 501 D CB 2.678 43.509 40.800 0.052 0.000 1.109 501 D HN 0.040 nan 8.370 nan 0.000 0.496 502 V N 3.476 123.127 119.914 -0.439 0.000 2.487 502 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 502 V C -0.765 175.024 176.094 -0.509 0.000 1.028 502 V CA -0.628 61.493 62.300 -0.299 0.000 0.860 502 V CB 1.069 32.768 31.823 -0.206 0.000 0.991 502 V HN 0.317 nan 8.190 nan 0.000 0.427 503 F N 5.340 125.300 119.950 0.018 0.000 2.593 503 F HA 0.929 5.456 4.527 0.000 0.000 0.320 503 F C -0.466 175.328 175.800 -0.010 0.000 1.060 503 F CA -1.079 56.949 58.000 0.048 0.000 0.940 503 F CB 1.778 40.895 39.000 0.195 0.000 1.268 503 F HN 0.176 nan 8.300 nan 0.000 0.475 504 L N -0.021 121.292 121.223 0.151 0.000 2.671 504 L HA 0.759 5.099 4.340 -0.000 0.000 0.259 504 L C 0.093 177.042 176.870 0.132 0.000 1.021 504 L CA -0.835 54.061 54.840 0.093 0.000 0.871 504 L CB 1.687 43.714 42.059 -0.052 0.000 1.472 504 L HN 0.809 nan 8.230 nan 0.000 0.410 505 G N -0.028 108.833 108.800 0.101 0.000 2.207 505 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 505 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 505 G C -0.444 174.570 174.900 0.190 0.000 1.053 505 G CA 0.474 45.635 45.100 0.102 0.000 0.764 505 G HN 1.110 nan 8.290 nan 0.000 0.495 506 H N -2.507 116.576 119.070 0.022 0.000 2.883 506 H HA 0.490 5.046 4.556 -0.000 0.000 0.266 506 H C 1.023 176.375 175.328 0.041 0.000 1.446 506 H CA 0.963 57.021 56.048 0.016 0.000 1.179 506 H CB 0.217 29.990 29.762 0.019 0.000 1.806 506 H HN 0.452 nan 8.280 nan 0.000 0.467 507 T N -1.938 112.464 114.554 -0.254 0.000 2.985 507 T HA 0.195 4.545 4.350 -0.000 0.000 0.254 507 T C 0.555 175.347 174.700 0.153 0.000 1.021 507 T CA -0.175 61.880 62.100 -0.076 0.000 0.957 507 T CB 0.077 68.825 68.868 -0.200 0.000 1.047 507 T HN 0.435 nan 8.240 nan 0.000 0.511 508 N N 0.724 119.587 118.700 0.270 0.000 2.489 508 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 508 N C 1.014 176.571 175.510 0.078 0.000 1.158 508 N CA -0.301 52.898 53.050 0.248 0.000 0.965 508 N CB 2.273 40.902 38.487 0.237 0.000 1.195 508 N HN -0.084 nan 8.380 nan 0.000 0.506 509 V N 2.754 122.620 119.914 -0.081 0.000 2.273 509 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 509 V C 1.833 177.738 176.094 -0.314 0.000 1.035 509 V CA 1.533 63.569 62.300 -0.439 0.000 1.013 509 V CB -0.742 30.805 31.823 -0.460 0.000 0.652 509 V HN 0.655 nan 8.190 nan 0.000 0.452 510 E N 0.221 120.331 120.200 -0.149 0.000 2.130 510 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 510 E C 2.213 178.727 176.600 -0.144 0.000 0.998 510 E CA 1.257 57.578 56.400 -0.133 0.000 0.806 510 E CB -0.301 29.342 29.700 -0.096 0.000 0.738 510 E HN 0.536 nan 8.360 nan 0.000 0.459 511 E N 0.244 120.356 120.200 -0.146 0.000 2.031 511 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 511 E C 2.295 178.787 176.600 -0.180 0.000 0.994 511 E CA 0.750 57.009 56.400 -0.235 0.000 0.800 511 E CB -0.386 29.025 29.700 -0.483 0.000 0.752 511 E HN 0.306 nan 8.360 nan 0.000 0.447 512 L N 0.503 121.646 121.223 -0.134 0.000 2.129 512 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 512 L C 2.589 179.458 176.870 -0.003 0.000 1.087 512 L CA 0.871 55.682 54.840 -0.048 0.000 0.757 512 L CB -0.413 41.536 42.059 -0.183 0.000 0.896 512 L HN 0.177 nan 8.230 nan 0.000 0.434 513 M N -0.553 118.952 119.600 -0.158 0.000 2.123 513 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 513 M C 2.322 178.663 176.300 0.068 0.000 1.069 513 M CA 1.467 56.739 55.300 -0.047 0.000 1.133 513 M CB -0.898 31.622 32.600 -0.134 0.000 1.356 513 M HN 0.055 nan 8.290 nan 0.000 0.415 514 K N 1.363 121.755 120.400 -0.012 0.000 2.044 514 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 514 K C 1.880 178.493 176.600 0.021 0.000 1.049 514 K CA 1.516 57.795 56.287 -0.013 0.000 0.927 514 K CB -0.708 31.754 32.500 -0.064 0.000 0.713 514 K HN 0.282 nan 8.250 nan 0.000 0.443 515 L N -0.473 120.771 121.223 0.035 0.000 2.127 515 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 515 L C 1.117 178.051 176.870 0.108 0.000 1.089 515 L CA 0.837 55.718 54.840 0.068 0.000 0.757 515 L CB -0.830 41.294 42.059 0.110 0.000 0.899 515 L HN 0.659 nan 8.230 nan 0.000 0.434 516 G N -0.021 108.900 108.800 0.201 0.000 2.707 516 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 516 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 516 G C -0.481 174.506 174.900 0.144 0.000 1.315 516 G CA -0.267 44.942 45.100 0.183 0.000 0.832 516 G HN 0.382 nan 8.290 nan 0.000 0.573 517 N N -0.190 118.434 118.700 -0.127 0.000 2.434 517 N HA 0.537 5.277 4.740 -0.000 0.000 0.266 517 N C -0.671 174.784 175.510 -0.092 0.000 1.223 517 N CA -0.241 52.538 53.050 -0.453 0.000 0.972 517 N CB 0.769 38.819 38.487 -0.727 0.000 1.207 517 N HN 0.615 nan 8.380 nan 0.000 0.525 518 H N -0.976 117.902 119.070 -0.321 0.000 2.511 518 H HA 0.463 5.019 4.556 0.000 0.000 0.328 518 H C -2.069 173.147 175.328 -0.187 0.000 1.044 518 H CA -1.805 54.127 56.048 -0.195 0.000 1.212 518 H CB 0.774 30.445 29.762 -0.152 0.000 1.428 518 H HN 0.444 nan 8.280 nan 0.000 0.483 519 P HA -0.003 nan 4.420 nan 0.000 0.265 519 P C -0.382 176.869 177.300 -0.083 0.000 1.193 519 P CA -0.026 63.023 63.100 -0.085 0.000 0.765 519 P CB 0.560 32.206 31.700 -0.089 0.000 0.823 520 I N 2.907 123.422 120.570 -0.091 0.000 2.353 520 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 520 I C 1.758 177.816 176.117 -0.098 0.000 0.992 520 I CA -0.063 61.177 61.300 -0.100 0.000 1.268 520 I CB 1.194 39.139 38.000 -0.091 0.000 1.387 520 I HN 0.326 nan 8.210 nan 0.000 0.478 521 R N 5.591 126.017 120.500 -0.123 0.000 2.052 521 R HA 0.178 4.518 4.340 -0.000 0.000 0.224 521 R C 0.221 176.476 176.300 -0.075 0.000 1.149 521 R CA 0.873 56.908 56.100 -0.108 0.000 0.962 521 R CB 0.341 30.554 30.300 -0.146 0.000 0.856 521 R HN 0.756 nan 8.270 nan 0.000 0.433 522 R N -1.343 119.113 120.500 -0.074 0.000 2.817 522 R HA 0.525 4.865 4.340 -0.000 0.000 0.268 522 R C -1.649 174.653 176.300 0.003 0.000 1.027 522 R CA -0.983 55.105 56.100 -0.021 0.000 0.928 522 R CB 1.913 32.218 30.300 0.008 0.000 1.228 522 R HN -0.072 nan 8.270 nan 0.000 0.469 523 V N 1.028 120.962 119.914 0.034 0.000 2.447 523 V HA 0.399 4.519 4.120 -0.000 0.000 0.292 523 V C -0.875 175.280 176.094 0.102 0.000 1.021 523 V CA -0.685 61.647 62.300 0.054 0.000 0.850 523 V CB 1.588 33.415 31.823 0.006 0.000 1.005 523 V HN 0.827 nan 8.190 nan 0.000 0.426 524 S N 4.802 120.601 115.700 0.165 0.000 2.422 524 S HA 0.711 5.181 4.470 -0.000 0.000 0.308 524 S C -0.610 174.183 174.600 0.323 0.000 1.097 524 S CA -0.396 57.945 58.200 0.234 0.000 1.099 524 S CB 1.028 64.365 63.200 0.228 0.000 0.976 524 S HN 0.489 nan 8.310 nan 0.000 0.471 525 V N 5.298 125.368 119.914 0.260 0.000 2.513 525 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 525 V C 0.168 176.335 176.094 0.123 0.000 1.035 525 V CA -0.985 61.425 62.300 0.184 0.000 0.889 525 V CB 1.168 33.054 31.823 0.105 0.000 0.988 525 V HN 1.000 nan 8.190 nan 0.000 0.440 526 H N 7.777 126.713 119.070 -0.223 0.000 3.140 526 H HA 0.031 4.587 4.556 -0.000 0.000 0.316 526 H C -1.322 173.909 175.328 -0.161 0.000 0.986 526 H CA -0.469 55.245 56.048 -0.557 0.000 1.397 526 H CB 1.060 30.357 29.762 -0.774 0.000 1.377 526 H HN 0.418 nan 8.280 nan 0.000 0.585 527 P HA -0.133 nan 4.420 nan 0.000 0.228 527 P C 0.436 177.727 177.300 -0.014 0.000 1.151 527 P CA 0.964 63.947 63.100 -0.195 0.000 0.770 527 P CB 0.527 32.111 31.700 -0.193 0.000 0.786 528 D N -1.270 119.242 120.400 0.187 0.000 2.213 528 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 528 D C 0.797 177.215 176.300 0.196 0.000 0.961 528 D CA 0.244 54.404 54.000 0.265 0.000 0.853 528 D CB -0.638 40.393 40.800 0.385 0.000 0.967 528 D HN 0.171 nan 8.370 nan 0.000 0.496 529 Y N 2.027 122.396 120.300 0.114 0.000 2.788 529 Y HA -0.064 4.486 4.550 -0.000 0.000 0.341 529 Y C 0.270 176.187 175.900 0.029 0.000 1.258 529 Y CA 0.469 58.608 58.100 0.066 0.000 1.503 529 Y CB 0.424 38.932 38.460 0.080 0.000 1.325 529 Y HN -0.254 nan 8.280 nan 0.000 0.614 530 R N 5.104 125.172 120.500 -0.720 0.000 2.538 530 R HA 0.145 4.485 4.340 -0.000 0.000 0.292 530 R C 0.188 176.117 176.300 -0.619 0.000 1.008 530 R CA -0.614 55.221 56.100 -0.441 0.000 0.896 530 R CB 1.818 31.950 30.300 -0.280 0.000 1.187 530 R HN 0.888 nan 8.270 nan 0.000 0.440 531 Q N 0.385 119.989 119.800 -0.327 0.000 2.187 531 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 531 Q C 0.272 176.117 176.000 -0.259 0.000 0.957 531 Q CA 1.036 56.660 55.803 -0.297 0.000 0.857 531 Q CB 0.428 28.969 28.738 -0.328 0.000 0.929 531 Q HN 0.459 nan 8.270 nan 0.000 0.453 532 D N 0.800 121.075 120.400 -0.208 0.000 2.277 532 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 532 D C 0.111 176.306 176.300 -0.174 0.000 0.962 532 D CA 0.611 54.514 54.000 -0.162 0.000 0.865 532 D CB 0.065 40.797 40.800 -0.113 0.000 0.939 532 D HN 0.105 nan 8.370 nan 0.000 0.510 533 E N -0.033 120.038 120.200 -0.216 0.000 2.344 533 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 533 E C 0.637 177.068 176.600 -0.281 0.000 1.021 533 E CA 0.046 56.326 56.400 -0.200 0.000 0.887 533 E CB 0.955 30.527 29.700 -0.213 0.000 0.997 533 E HN -0.263 nan 8.360 nan 0.000 0.429 534 S N 2.723 118.281 115.700 -0.237 0.000 2.528 534 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 534 S C -0.614 173.470 174.600 -0.860 0.000 0.985 534 S CA 0.174 58.090 58.200 -0.473 0.000 0.914 534 S CB 0.049 63.010 63.200 -0.399 0.000 0.776 534 S HN 0.416 nan 8.310 nan 0.000 0.526 535 Y N 1.890 121.896 120.300 -0.492 0.000 2.488 535 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 535 Y C -0.248 175.382 175.900 -0.451 0.000 1.013 535 Y CA -1.182 56.526 58.100 -0.653 0.000 1.304 535 Y CB 0.431 38.667 38.460 -0.373 0.000 1.098 535 Y HN -0.008 nan 8.280 nan 0.000 0.498 536 N N 4.016 122.503 118.700 -0.354 0.000 2.500 536 N HA 0.199 4.939 4.740 -0.000 0.000 0.236 536 N C -0.398 175.278 175.510 0.276 0.000 1.022 536 N CA -0.065 52.965 53.050 -0.033 0.000 0.935 536 N CB 0.506 38.915 38.487 -0.129 0.000 1.147 536 N HN 0.627 nan 8.380 nan 0.000 0.512 537 F N 0.985 121.170 119.950 0.392 0.000 2.639 537 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 537 F C 0.630 176.558 175.800 0.212 0.000 1.109 537 F CA -0.309 57.900 58.000 0.348 0.000 1.335 537 F CB 0.538 39.716 39.000 0.296 0.000 1.014 537 F HN 0.358 nan 8.300 nan 0.000 0.537 538 E N -1.448 118.947 120.200 0.324 0.000 2.347 538 E HA 0.498 4.848 4.350 -0.000 0.000 0.285 538 E C 0.220 176.928 176.600 0.180 0.000 0.925 538 E CA -0.719 55.828 56.400 0.245 0.000 0.779 538 E CB 1.568 31.392 29.700 0.207 0.000 1.233 538 E HN 0.064 nan 8.360 nan 0.000 0.414 539 G N 2.920 111.753 108.800 0.056 0.000 2.160 539 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 539 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 539 G C -0.193 174.702 174.900 -0.008 0.000 1.022 539 G CA 0.352 45.345 45.100 -0.179 0.000 0.741 539 G HN 0.698 nan 8.290 nan 0.000 0.508 540 D N 0.205 120.623 120.400 0.030 0.000 2.896 540 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 540 D C 0.430 176.672 176.300 -0.096 0.000 1.193 540 D CA -0.204 53.877 54.000 0.134 0.000 0.983 540 D CB -0.383 40.587 40.800 0.282 0.000 1.074 540 D HN 0.496 nan 8.370 nan 0.000 0.496 541 I N 0.553 120.985 120.570 -0.229 0.000 2.802 541 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 541 I C -1.649 174.403 176.117 -0.109 0.000 1.176 541 I CA -0.728 60.443 61.300 -0.215 0.000 1.025 541 I CB 1.771 39.521 38.000 -0.417 0.000 1.243 541 I HN 0.188 nan 8.210 nan 0.000 0.424 542 A N 6.997 129.838 122.820 0.036 0.000 2.606 542 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 542 A C -2.141 175.582 177.584 0.232 0.000 1.082 542 A CA -0.539 51.596 52.037 0.163 0.000 0.685 542 A CB 1.835 20.848 19.000 0.021 0.000 1.284 542 A HN 0.614 nan 8.150 nan 0.000 0.408 543 L N 1.502 122.903 121.223 0.296 0.000 2.362 543 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 543 L C -1.086 175.920 176.870 0.227 0.000 0.998 543 L CA -0.495 54.491 54.840 0.243 0.000 0.820 543 L CB 1.712 43.880 42.059 0.183 0.000 1.270 543 L HN 0.624 nan 8.230 nan 0.000 0.415 544 L N 2.973 124.310 121.223 0.190 0.000 2.307 544 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 544 L C -0.074 176.829 176.870 0.056 0.000 1.023 544 L CA -0.470 54.426 54.840 0.093 0.000 0.810 544 L CB 1.949 44.015 42.059 0.012 0.000 1.231 544 L HN 0.598 nan 8.230 nan 0.000 0.423 545 E N 4.083 124.210 120.200 -0.121 0.000 2.055 545 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 545 E C -0.666 175.686 176.600 -0.413 0.000 0.949 545 E CA -0.624 55.433 56.400 -0.572 0.000 0.775 545 E CB 0.913 30.154 29.700 -0.765 0.000 1.097 545 E HN 0.503 nan 8.360 nan 0.000 0.404 546 L N 3.482 124.476 121.223 -0.382 0.000 2.492 546 L HA -0.023 4.317 4.340 -0.000 0.000 0.280 546 L C 1.485 178.210 176.870 -0.241 0.000 1.240 546 L CA 0.155 54.859 54.840 -0.226 0.000 0.831 546 L CB 0.365 42.338 42.059 -0.142 0.000 1.100 546 L HN 0.665 nan 8.230 nan 0.000 0.505 547 E N 0.825 120.932 120.200 -0.154 0.000 2.371 547 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 547 E C -0.450 176.079 176.600 -0.119 0.000 1.012 547 E CA 0.611 56.929 56.400 -0.137 0.000 0.860 547 E CB 0.371 30.009 29.700 -0.104 0.000 0.811 547 E HN 0.498 nan 8.360 nan 0.000 0.502 548 N N 0.132 118.770 118.700 -0.105 0.000 2.425 548 N HA 0.101 4.841 4.740 -0.000 0.000 0.289 548 N C -1.260 174.217 175.510 -0.055 0.000 1.074 548 N CA -0.157 52.845 53.050 -0.081 0.000 0.905 548 N CB 1.970 40.410 38.487 -0.079 0.000 1.586 548 N HN 0.113 nan 8.380 nan 0.000 0.490 549 S N 0.030 115.706 115.700 -0.040 0.000 2.563 549 S HA 0.214 4.684 4.470 -0.000 0.000 0.269 549 S C 0.909 175.531 174.600 0.037 0.000 1.364 549 S CA -0.564 57.638 58.200 0.004 0.000 1.010 549 S CB 0.336 63.558 63.200 0.037 0.000 0.877 549 S HN 0.377 nan 8.310 nan 0.000 0.549 550 V N -1.390 118.569 119.914 0.075 0.000 3.336 550 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 550 V C 0.250 176.389 176.094 0.076 0.000 1.088 550 V CA -0.836 61.521 62.300 0.095 0.000 1.033 550 V CB 0.893 32.789 31.823 0.123 0.000 1.181 550 V HN 0.901 nan 8.190 nan 0.000 0.449 551 T N 3.323 117.913 114.554 0.060 0.000 3.145 551 T HA 0.457 4.807 4.350 -0.000 0.000 0.348 551 T C 0.026 174.728 174.700 0.003 0.000 1.299 551 T CA -0.192 61.936 62.100 0.046 0.000 1.037 551 T CB -0.566 68.320 68.868 0.030 0.000 1.122 551 T HN 0.546 nan 8.240 nan 0.000 0.600 552 L N 3.413 124.623 121.223 -0.021 0.000 2.700 552 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 552 L C 1.222 177.840 176.870 -0.419 0.000 1.176 552 L CA -0.078 54.623 54.840 -0.231 0.000 0.961 552 L CB -0.372 41.508 42.059 -0.299 0.000 1.249 552 L HN 0.603 nan 8.230 nan 0.000 0.487 553 G N 3.867 112.427 108.800 -0.400 0.000 3.108 553 G HA2 0.511 4.471 3.960 -0.000 0.000 0.268 553 G HA3 0.511 4.471 3.960 -0.000 0.000 0.268 553 G C -2.062 172.598 174.900 -0.400 0.000 1.361 553 G CA -0.640 44.271 45.100 -0.316 0.000 1.047 553 G HN 0.404 nan 8.290 nan 0.000 0.540 554 P HA -0.011 nan 4.420 nan 0.000 0.233 554 P C 0.472 177.698 177.300 -0.123 0.000 1.167 554 P CA 0.652 63.709 63.100 -0.071 0.000 0.770 554 P CB 0.414 32.137 31.700 0.037 0.000 0.837 555 N N -0.442 118.186 118.700 -0.120 0.000 2.356 555 N HA 0.099 4.839 4.740 -0.000 0.000 0.178 555 N C 0.503 175.934 175.510 -0.132 0.000 1.075 555 N CA 0.165 53.143 53.050 -0.120 0.000 0.889 555 N CB 0.707 39.160 38.487 -0.056 0.000 0.999 555 N HN 0.237 nan 8.380 nan 0.000 0.464 556 L N 1.394 122.531 121.223 -0.143 0.000 2.427 556 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 556 L C -1.868 174.912 176.870 -0.151 0.000 0.989 556 L CA -0.457 54.315 54.840 -0.113 0.000 0.865 556 L CB 0.535 42.558 42.059 -0.059 0.000 1.209 556 L HN -0.207 nan 8.230 nan 0.000 0.430 557 L N 5.174 126.341 121.223 -0.093 0.000 2.469 557 L HA 0.701 5.041 4.340 -0.000 0.000 0.256 557 L C -2.419 174.504 176.870 0.089 0.000 1.006 557 L CA -1.542 53.262 54.840 -0.061 0.000 0.832 557 L CB 1.874 43.879 42.059 -0.090 0.000 1.421 557 L HN 0.330 nan 8.230 nan 0.000 0.410 558 P HA 0.282 nan 4.420 nan 0.000 0.271 558 P C -1.031 176.311 177.300 0.071 0.000 1.233 558 P CA -0.090 63.060 63.100 0.083 0.000 0.789 558 P CB 0.699 32.413 31.700 0.024 0.000 0.951 559 I N 0.381 120.903 120.570 -0.080 0.000 2.846 559 I HA 0.394 4.564 4.170 -0.000 0.000 0.307 559 I C -0.720 175.257 176.117 -0.234 0.000 1.053 559 I CA -0.995 60.070 61.300 -0.392 0.000 1.050 559 I CB 1.372 38.814 38.000 -0.930 0.000 1.239 559 I HN 0.353 nan 8.210 nan 0.000 0.439 560 c N 5.191 123.653 118.600 -0.230 0.000 2.347 560 c HA 0.543 5.113 4.570 -0.000 0.000 0.366 560 c C 0.099 174.092 174.090 -0.162 0.000 1.241 560 c CA -0.782 55.463 56.329 -0.140 0.000 2.360 560 c CB 0.673 43.127 42.510 -0.092 0.000 2.290 560 c HN 0.502 nan 8.230 nan 0.000 0.587 561 L N 2.739 123.894 121.223 -0.114 0.000 2.344 561 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 561 L C -1.914 174.872 176.870 -0.139 0.000 1.035 561 L CA -1.326 53.451 54.840 -0.106 0.000 0.807 561 L CB 1.259 43.291 42.059 -0.046 0.000 1.237 561 L HN 0.484 nan 8.230 nan 0.000 0.442 562 P HA 0.187 nan 4.420 nan 0.000 0.276 562 P C -1.130 176.149 177.300 -0.034 0.000 1.252 562 P CA -0.229 62.730 63.100 -0.235 0.000 0.802 562 P CB 1.568 33.028 31.700 -0.399 0.000 1.035 563 D N -2.384 118.049 120.400 0.054 0.000 2.292 563 D HA 0.031 4.671 4.640 -0.000 0.000 0.322 563 D C 0.044 176.403 176.300 0.098 0.000 1.087 563 D CA -0.108 53.935 54.000 0.071 0.000 0.857 563 D CB -0.554 40.277 40.800 0.053 0.000 1.445 563 D HN 0.077 nan 8.370 nan 0.000 0.528 564 N N 1.233 120.034 118.700 0.167 0.000 2.422 564 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 564 N C 0.123 175.688 175.510 0.093 0.000 1.007 564 N CA -0.067 53.044 53.050 0.102 0.000 0.941 564 N CB 1.364 39.864 38.487 0.020 0.000 1.115 564 N HN 0.047 nan 8.380 nan 0.000 0.492 565 D N 0.885 121.327 120.400 0.070 0.000 2.271 565 D HA -0.160 4.480 4.640 -0.000 0.000 0.207 565 D C 1.196 177.533 176.300 0.062 0.000 0.983 565 D CA 1.243 55.308 54.000 0.108 0.000 0.878 565 D CB -0.001 40.846 40.800 0.079 0.000 0.920 565 D HN 0.634 nan 8.370 nan 0.000 0.479 566 T N -2.614 111.920 114.554 -0.034 0.000 3.284 566 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 566 T C 1.347 175.914 174.700 -0.221 0.000 1.144 566 T CA -0.209 61.826 62.100 -0.109 0.000 1.021 566 T CB -0.786 67.990 68.868 -0.155 0.000 0.984 566 T HN 0.028 nan 8.240 nan 0.000 0.545 567 F N 0.398 120.160 119.950 -0.313 0.000 2.664 567 F HA 0.328 4.855 4.527 -0.000 0.000 0.296 567 F C 0.417 175.868 175.800 -0.581 0.000 1.125 567 F CA -0.335 57.374 58.000 -0.485 0.000 1.444 567 F CB 0.345 38.938 39.000 -0.679 0.000 1.114 567 F HN 0.268 nan 8.300 nan 0.000 0.576 568 Y N 0.021 120.321 120.300 0.001 0.000 2.813 568 Y HA 0.212 4.762 4.550 -0.000 0.000 0.378 568 Y C -0.624 175.236 175.900 -0.067 0.000 1.023 568 Y CA -1.125 56.883 58.100 -0.153 0.000 1.567 568 Y CB -0.346 37.964 38.460 -0.249 0.000 1.492 568 Y HN -0.190 nan 8.280 nan 0.000 0.533 569 D N 0.858 121.290 120.400 0.053 0.000 2.192 569 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 569 D C -0.021 176.324 176.300 0.075 0.000 1.042 569 D CA -0.539 53.491 54.000 0.049 0.000 0.847 569 D CB 1.724 42.520 40.800 -0.006 0.000 1.186 569 D HN 0.169 nan 8.370 nan 0.000 0.461 570 L N 1.309 122.583 121.223 0.084 0.000 2.605 570 L HA 0.081 4.421 4.340 -0.000 0.000 0.296 570 L C 1.887 178.805 176.870 0.081 0.000 1.255 570 L CA 0.836 55.736 54.840 0.099 0.000 0.879 570 L CB -0.198 41.913 42.059 0.086 0.000 1.124 570 L HN 0.812 nan 8.230 nan 0.000 0.507 571 G N 1.801 110.658 108.800 0.097 0.000 2.284 571 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 571 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 571 G C 0.120 175.058 174.900 0.063 0.000 0.997 571 G CA 0.231 45.371 45.100 0.066 0.000 0.621 571 G HN 0.533 nan 8.290 nan 0.000 0.534 572 L N 2.201 123.472 121.223 0.081 0.000 2.578 572 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 572 L C 0.709 177.646 176.870 0.111 0.000 1.227 572 L CA 0.311 55.199 54.840 0.079 0.000 0.900 572 L CB 0.046 42.159 42.059 0.091 0.000 1.144 572 L HN 0.278 nan 8.230 nan 0.000 0.496 573 M N 5.550 125.183 119.600 0.054 0.000 2.080 573 M HA 0.427 4.907 4.480 -0.000 0.000 0.350 573 M C 0.437 176.722 176.300 -0.024 0.000 1.173 573 M CA -0.122 55.184 55.300 0.011 0.000 1.052 573 M CB 0.392 32.964 32.600 -0.047 0.000 1.577 573 M HN 0.778 nan 8.290 nan 0.000 0.455 574 G N 2.668 111.406 108.800 -0.103 0.000 2.788 574 G HA2 0.756 4.716 3.960 -0.000 0.000 0.293 574 G HA3 0.756 4.716 3.960 -0.000 0.000 0.293 574 G C -1.938 172.796 174.900 -0.278 0.000 1.305 574 G CA -0.308 44.617 45.100 -0.292 0.000 1.005 574 G HN 0.522 nan 8.290 nan 0.000 0.496 575 Y N -1.439 118.760 120.300 -0.167 0.000 2.485 575 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 575 Y C -0.001 175.912 175.900 0.023 0.000 0.998 575 Y CA -0.858 57.294 58.100 0.086 0.000 1.059 575 Y CB 2.670 41.343 38.460 0.355 0.000 1.234 575 Y HN 0.304 nan 8.280 nan 0.000 0.461 576 V N 2.352 122.419 119.914 0.255 0.000 2.656 576 V HA 0.716 4.836 4.120 -0.000 0.000 0.307 576 V C -0.801 175.312 176.094 0.032 0.000 1.051 576 V CA -0.768 61.656 62.300 0.208 0.000 0.893 576 V CB 2.057 34.081 31.823 0.336 0.000 0.999 576 V HN 0.865 nan 8.190 nan 0.000 0.426 577 S N 2.289 117.909 115.700 -0.132 0.000 2.599 577 S HA 1.031 5.501 4.470 -0.000 0.000 0.287 577 S C -0.336 174.162 174.600 -0.170 0.000 1.105 577 S CA -0.205 57.803 58.200 -0.320 0.000 0.899 577 S CB 2.341 64.982 63.200 -0.933 0.000 1.100 577 S HN 1.659 nan 8.310 nan 0.000 0.482 578 G N 0.194 108.866 108.800 -0.212 0.000 2.328 578 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 578 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 578 G C -2.015 172.762 174.900 -0.204 0.000 1.413 578 G CA -0.946 44.082 45.100 -0.119 0.000 0.817 578 G HN 0.532 nan 8.290 nan 0.000 0.546 579 F N 1.542 121.527 119.950 0.059 0.000 2.408 579 F HA 0.617 5.144 4.527 -0.000 0.000 0.344 579 F C 1.303 177.124 175.800 0.036 0.000 1.112 579 F CA 0.479 58.505 58.000 0.043 0.000 1.096 579 F CB 1.335 40.371 39.000 0.061 0.000 1.129 579 F HN 1.217 nan 8.300 nan 0.000 0.486 588 H N 0.599 119.726 119.070 0.096 0.000 2.408 588 H HA 0.184 4.740 4.556 -0.000 0.000 0.271 588 H C -0.490 174.944 175.328 0.176 0.000 0.957 588 H CA 0.642 56.736 56.048 0.077 0.000 1.170 588 H CB 0.604 30.382 29.762 0.027 0.000 1.458 588 H HN 0.644 nan 8.280 nan 0.000 0.491 589 D N 1.385 121.943 120.400 0.264 0.000 2.280 589 D HA 0.186 4.826 4.640 -0.000 0.000 0.236 589 D C -0.459 175.837 176.300 -0.007 0.000 1.082 589 D CA -0.462 53.629 54.000 0.152 0.000 0.834 589 D CB 1.586 42.434 40.800 0.080 0.000 1.100 589 D HN -0.007 nan 8.370 nan 0.000 0.486 590 L N 3.648 124.704 121.223 -0.277 0.000 2.667 590 L HA 0.027 4.367 4.340 -0.000 0.000 0.278 590 L C -0.144 176.552 176.870 -0.290 0.000 1.217 590 L CA 0.903 55.299 54.840 -0.740 0.000 0.935 590 L CB 0.036 41.532 42.059 -0.940 0.000 1.193 590 L HN 0.408 nan 8.230 nan 0.000 0.493 591 R N 4.633 124.992 120.500 -0.236 0.000 2.893 591 R HA 0.798 5.138 4.340 -0.000 0.000 0.245 591 R C -1.093 175.201 176.300 -0.010 0.000 1.192 591 R CA -0.549 55.504 56.100 -0.078 0.000 1.077 591 R CB 1.461 31.701 30.300 -0.100 0.000 1.253 591 R HN 0.661 nan 8.270 nan 0.000 0.505 592 F N -2.591 117.284 119.950 -0.125 0.000 2.711 592 F HA 0.745 5.272 4.527 0.000 0.000 0.313 592 F C -1.646 174.160 175.800 0.011 0.000 1.141 592 F CA -1.096 56.824 58.000 -0.133 0.000 0.941 592 F CB 1.100 39.952 39.000 -0.246 0.000 1.349 592 F HN 0.139 nan 8.300 nan 0.000 0.464 593 V N 1.152 121.199 119.914 0.222 0.000 2.971 593 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 593 V C -1.072 175.136 176.094 0.190 0.000 1.130 593 V CA -0.963 61.405 62.300 0.113 0.000 0.964 593 V CB 2.239 34.106 31.823 0.073 0.000 1.029 593 V HN 0.862 nan 8.190 nan 0.000 0.427 594 R N 3.768 124.284 120.500 0.027 0.000 2.332 594 R HA 0.644 4.984 4.340 -0.000 0.000 0.306 594 R C -0.940 175.291 176.300 -0.115 0.000 1.117 594 R CA -0.354 55.611 56.100 -0.225 0.000 1.108 594 R CB 0.540 30.628 30.300 -0.354 0.000 1.126 594 R HN 0.746 nan 8.270 nan 0.000 0.548 595 L N 1.178 122.388 121.223 -0.022 0.000 2.330 595 L HA 0.867 5.207 4.340 -0.000 0.000 0.271 595 L C -2.639 174.298 176.870 0.113 0.000 1.013 595 L CA -2.498 52.376 54.840 0.056 0.000 0.816 595 L CB 2.056 44.188 42.059 0.122 0.000 1.287 595 L HN 0.298 nan 8.230 nan 0.000 0.435 596 P HA 0.232 nan 4.420 nan 0.000 0.287 596 P C -0.699 176.724 177.300 0.205 0.000 1.270 596 P CA -0.497 62.679 63.100 0.127 0.000 0.844 596 P CB 2.194 33.917 31.700 0.038 0.000 1.068 597 V N 2.033 122.097 119.914 0.250 0.000 2.521 597 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 597 V C 1.107 177.351 176.094 0.249 0.000 1.034 597 V CA 0.236 62.704 62.300 0.281 0.000 1.045 597 V CB -0.048 31.949 31.823 0.289 0.000 0.974 597 V HN 0.765 nan 8.190 nan 0.000 0.480 598 A N 4.615 127.611 122.820 0.294 0.000 2.298 598 A HA 0.607 4.927 4.320 -0.000 0.000 0.302 598 A C 0.105 177.855 177.584 0.276 0.000 1.177 598 A CA -0.711 51.527 52.037 0.335 0.000 0.912 598 A CB 0.373 19.708 19.000 0.559 0.000 1.331 598 A HN 0.763 nan 8.150 nan 0.000 0.504 599 N N 0.001 118.840 118.700 0.231 0.000 2.499 599 N HA 0.339 5.079 4.740 -0.000 0.000 0.281 599 N C -1.653 173.959 175.510 0.170 0.000 1.098 599 N CA -1.782 51.367 53.050 0.165 0.000 0.979 599 N CB 1.122 39.673 38.487 0.106 0.000 1.121 599 N HN 0.237 nan 8.380 nan 0.000 0.466 600 P HA -0.225 nan 4.420 nan 0.000 0.221 600 P C 0.308 177.653 177.300 0.075 0.000 1.141 600 P CA 1.452 64.715 63.100 0.272 0.000 0.794 600 P CB 0.342 32.222 31.700 0.299 0.000 0.764 601 Q N -0.136 119.672 119.800 0.013 0.000 2.123 601 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 601 Q C 2.522 178.442 176.000 -0.132 0.000 0.966 601 Q CA 1.378 57.137 55.803 -0.073 0.000 0.845 601 Q CB -0.704 28.002 28.738 -0.054 0.000 0.907 601 Q HN 0.198 nan 8.270 nan 0.000 0.439 602 A N 0.441 123.173 122.820 -0.147 0.000 1.958 602 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 602 A C 1.391 178.826 177.584 -0.249 0.000 1.178 602 A CA 1.108 52.916 52.037 -0.381 0.000 0.642 602 A CB -0.633 18.011 19.000 -0.594 0.000 0.816 602 A HN 0.476 nan 8.150 nan 0.000 0.453 603 c N 0.761 119.329 118.600 -0.054 0.000 2.560 603 c HA 0.354 4.924 4.570 -0.000 0.000 0.506 603 c C 1.583 175.551 174.090 -0.202 0.000 1.116 603 c CA 0.015 56.377 56.329 0.055 0.000 1.425 603 c CB -1.736 40.858 42.510 0.140 0.000 1.543 603 c HN 0.777 nan 8.230 nan 0.000 0.586 604 E N -0.142 119.956 120.200 -0.170 0.000 2.290 604 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 604 E C 1.249 177.759 176.600 -0.151 0.000 0.948 604 E CA 0.160 56.431 56.400 -0.215 0.000 0.895 604 E CB -0.174 29.418 29.700 -0.180 0.000 0.865 604 E HN 0.445 nan 8.360 nan 0.000 0.486 605 N N 0.610 119.225 118.700 -0.141 0.000 2.453 605 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 605 N C 0.869 176.323 175.510 -0.094 0.000 1.041 605 N CA 0.723 53.680 53.050 -0.155 0.000 0.900 605 N CB -0.098 38.242 38.487 -0.244 0.000 0.961 605 N HN 0.388 nan 8.380 nan 0.000 0.443 606 W N 1.015 122.278 121.300 -0.063 0.000 2.937 606 W HA 0.118 4.778 4.660 0.000 0.000 0.245 606 W C 0.120 176.706 176.519 0.111 0.000 1.306 606 W CA -0.036 57.333 57.345 0.039 0.000 1.470 606 W CB -0.049 29.381 29.460 -0.050 0.000 1.132 606 W HN -0.015 nan 8.180 nan 0.000 0.675 615 V N 0.525 120.426 119.914 -0.022 0.000 3.490 615 V HA 0.218 4.338 4.120 -0.000 0.000 0.315 615 V C 1.506 177.614 176.094 0.024 0.000 1.284 615 V CA -0.157 62.150 62.300 0.011 0.000 1.233 615 V CB -1.845 29.983 31.823 0.008 0.000 1.101 615 V HN 0.290 nan 8.190 nan 0.000 0.425 616 F N 0.799 120.586 119.950 -0.271 0.000 2.769 616 F HA 0.193 4.720 4.527 0.000 0.000 0.304 616 F C 1.659 177.346 175.800 -0.188 0.000 1.158 616 F CA 0.429 58.200 58.000 -0.383 0.000 1.398 616 F CB 0.020 38.495 39.000 -0.874 0.000 1.094 616 F HN 0.186 nan 8.300 nan 0.000 0.553 617 S N -0.168 115.508 115.700 -0.039 0.000 2.456 617 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 617 S C 1.512 176.035 174.600 -0.128 0.000 1.035 617 S CA 0.218 58.361 58.200 -0.095 0.000 0.940 617 S CB -0.172 63.049 63.200 0.035 0.000 0.799 617 S HN 0.526 nan 8.310 nan 0.000 0.508 618 Q N 0.970 120.720 119.800 -0.084 0.000 2.482 618 Q HA 0.232 4.572 4.340 -0.000 0.000 0.209 618 Q C 0.593 176.537 176.000 -0.092 0.000 0.961 618 Q CA 0.417 56.175 55.803 -0.076 0.000 0.945 618 Q CB 0.144 28.858 28.738 -0.039 0.000 1.012 618 Q HN 0.389 nan 8.270 nan 0.000 0.515 619 N N -1.367 117.271 118.700 -0.104 0.000 2.113 619 N HA 0.202 4.942 4.740 -0.000 0.000 0.223 619 N C -0.195 175.280 175.510 -0.058 0.000 1.310 619 N CA 0.402 53.429 53.050 -0.039 0.000 0.896 619 N CB 1.116 39.649 38.487 0.076 0.000 1.097 619 N HN 0.111 nan 8.380 nan 0.000 0.507 620 M N -0.139 119.321 119.600 -0.233 0.000 3.213 620 M HA 0.482 4.962 4.480 -0.000 0.000 0.278 620 M C -1.760 174.379 176.300 -0.268 0.000 1.332 620 M CA -0.901 54.246 55.300 -0.254 0.000 0.810 620 M CB 2.331 34.684 32.600 -0.413 0.000 1.676 620 M HN -0.113 nan 8.290 nan 0.000 0.463 621 F N -0.906 118.804 119.950 -0.399 0.000 2.665 621 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 621 F C -1.213 174.598 175.800 0.018 0.000 1.112 621 F CA -1.189 56.670 58.000 -0.234 0.000 0.972 621 F CB 0.641 39.541 39.000 -0.167 0.000 1.295 621 F HN 0.749 nan 8.300 nan 0.000 0.440 622 c N 2.621 121.357 118.600 0.226 0.000 2.403 622 c HA 0.972 5.542 4.570 -0.000 0.000 0.361 622 c C 0.036 174.238 174.090 0.187 0.000 1.274 622 c CA 0.768 57.274 56.329 0.296 0.000 2.433 622 c CB 0.445 43.218 42.510 0.438 0.000 2.323 622 c HN 1.548 nan 8.230 nan 0.000 0.614 623 A N 1.889 124.840 122.820 0.219 0.000 2.580 623 A HA 0.723 5.043 4.320 -0.000 0.000 0.301 623 A C -0.370 177.262 177.584 0.079 0.000 1.054 623 A CA 0.403 52.502 52.037 0.103 0.000 0.751 623 A CB 0.278 19.111 19.000 -0.278 0.000 1.275 623 A HN 2.604 nan 8.150 nan 0.000 0.403 624 G N 0.123 108.903 108.800 -0.033 0.000 2.357 624 G HA2 0.579 4.539 3.960 -0.000 0.000 0.289 624 G HA3 0.579 4.539 3.960 -0.000 0.000 0.289 624 G C -1.408 173.209 174.900 -0.471 0.000 1.302 624 G CA 0.125 45.069 45.100 -0.260 0.000 0.936 624 G HN 2.366 nan 8.290 nan 0.000 0.513 625 H N 0.155 118.831 119.070 -0.657 0.000 3.086 625 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 625 H C -1.934 173.269 175.328 -0.208 0.000 1.134 625 H CA -0.589 55.224 56.048 -0.391 0.000 1.248 625 H CB 2.922 32.618 29.762 -0.110 0.000 1.878 625 H HN 0.289 nan 8.280 nan 0.000 0.527 626 P HA -0.158 nan 4.420 nan 0.000 0.223 626 P C 0.574 177.778 177.300 -0.159 0.000 1.140 626 P CA 1.211 64.236 63.100 -0.126 0.000 0.783 626 P CB 0.424 32.070 31.700 -0.090 0.000 0.759 627 S N 0.062 115.634 115.700 -0.214 0.000 2.362 627 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 627 S C 1.913 176.526 174.600 0.022 0.000 1.032 627 S CA 0.517 58.712 58.200 -0.009 0.000 0.973 627 S CB -0.759 62.555 63.200 0.190 0.000 0.849 627 S HN 0.060 nan 8.310 nan 0.000 0.465 628 L N 1.416 122.658 121.223 0.032 0.000 2.197 628 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 628 L C 1.182 178.064 176.870 0.020 0.000 1.095 628 L CA 1.638 56.493 54.840 0.025 0.000 0.764 628 L CB -1.440 40.630 42.059 0.019 0.000 0.897 628 L HN 0.295 nan 8.230 nan 0.000 0.436 629 K N -1.172 119.239 120.400 0.018 0.000 1.968 629 K HA -0.267 4.053 4.320 -0.000 0.000 0.393 629 K C 1.216 177.843 176.600 0.044 0.000 1.775 629 K CA 1.462 57.766 56.287 0.029 0.000 0.654 629 K CB -1.430 31.083 32.500 0.022 0.000 1.066 629 K HN 0.169 nan 8.250 nan 0.000 0.701 630 Q N 1.569 121.395 119.800 0.043 0.000 2.500 630 Q HA -0.060 4.280 4.340 -0.000 0.000 0.213 630 Q C 0.762 176.795 176.000 0.056 0.000 0.974 630 Q CA 1.247 57.083 55.803 0.056 0.000 0.918 630 Q CB -0.104 28.662 28.738 0.046 0.000 0.980 630 Q HN 0.369 nan 8.270 nan 0.000 0.505 631 D N 0.441 120.867 120.400 0.043 0.000 2.340 631 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 631 D C 1.360 177.695 176.300 0.058 0.000 1.039 631 D CA 0.445 54.468 54.000 0.037 0.000 0.866 631 D CB 0.252 41.060 40.800 0.013 0.000 0.913 631 D HN 0.208 nan 8.370 nan 0.000 0.523 632 A N -0.087 122.775 122.820 0.071 0.000 2.119 632 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 632 A C 1.595 179.261 177.584 0.136 0.000 1.153 632 A CA 0.390 52.484 52.037 0.094 0.000 0.692 632 A CB -0.148 18.896 19.000 0.072 0.000 0.799 632 A HN 0.269 nan 8.150 nan 0.000 0.458 633 c N -0.109 118.559 118.600 0.113 0.000 2.429 633 c HA 0.329 4.899 4.570 -0.000 0.000 0.310 633 c C 1.759 175.893 174.090 0.072 0.000 1.446 633 c CA -0.347 56.034 56.329 0.087 0.000 1.747 633 c CB -0.916 41.650 42.510 0.094 0.000 2.865 633 c HN 0.703 nan 8.230 nan 0.000 0.554 634 Q N 1.835 121.687 119.800 0.088 0.000 2.123 634 Q HA 0.081 4.421 4.340 -0.000 0.000 0.199 634 Q C 1.481 177.520 176.000 0.065 0.000 0.966 634 Q CA 1.234 57.076 55.803 0.064 0.000 0.845 634 Q CB -0.347 28.426 28.738 0.058 0.000 0.907 634 Q HN 0.704 nan 8.270 nan 0.000 0.439 635 G N 0.098 108.953 108.800 0.092 0.000 2.647 635 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.234 635 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.234 635 G C -0.038 174.891 174.900 0.048 0.000 1.252 635 G CA 0.038 45.187 45.100 0.081 0.000 0.846 635 G HN 0.273 nan 8.290 nan 0.000 0.589 636 D N 0.288 120.727 120.400 0.066 0.000 2.320 636 D HA 0.344 4.984 4.640 -0.000 0.000 0.228 636 D C 1.067 177.381 176.300 0.024 0.000 0.978 636 D CA 1.736 55.779 54.000 0.071 0.000 0.905 636 D CB 0.380 41.258 40.800 0.130 0.000 1.051 636 D HN 0.792 nan 8.370 nan 0.000 0.471 637 A N -1.521 121.301 122.820 0.004 0.000 1.449 637 A HA 0.442 4.762 4.320 -0.000 0.000 0.222 637 A C 0.614 178.171 177.584 -0.046 0.000 0.906 637 A CA 0.253 52.283 52.037 -0.011 0.000 0.620 637 A CB -0.357 18.654 19.000 0.018 0.000 0.567 637 A HN 0.432 nan 8.150 nan 0.000 0.323 638 G N 0.805 109.580 108.800 -0.041 0.000 2.168 638 G HA2 0.072 4.032 3.960 -0.000 0.000 0.263 638 G HA3 0.072 4.032 3.960 -0.000 0.000 0.263 638 G C 1.639 176.557 174.900 0.030 0.000 0.977 638 G CA 1.526 46.604 45.100 -0.037 0.000 0.659 638 G HN 2.426 nan 8.290 nan 0.000 0.533 639 G N -1.465 107.368 108.800 0.055 0.000 2.468 639 G HA2 0.555 4.515 3.960 -0.000 0.000 0.264 639 G HA3 0.555 4.515 3.960 -0.000 0.000 0.264 639 G C -0.121 174.887 174.900 0.179 0.000 1.460 639 G CA 0.418 45.590 45.100 0.120 0.000 1.060 639 G HN 1.216 nan 8.290 nan 0.000 0.543 640 V N -0.984 119.079 119.914 0.250 0.000 2.925 640 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 640 V C -1.598 174.747 176.094 0.419 0.000 1.104 640 V CA -0.886 61.603 62.300 0.315 0.000 0.954 640 V CB 2.079 34.068 31.823 0.277 0.000 1.022 640 V HN 0.561 nan 8.190 nan 0.000 0.427 641 F N 5.637 125.755 119.950 0.280 0.000 2.335 641 F HA 0.761 5.288 4.527 -0.000 0.000 0.365 641 F C 0.394 176.341 175.800 0.244 0.000 1.122 641 F CA -0.658 57.489 58.000 0.246 0.000 1.151 641 F CB 0.686 39.800 39.000 0.190 0.000 1.282 641 F HN 0.568 nan 8.300 nan 0.000 0.513 642 A N 6.289 129.142 122.820 0.054 0.000 2.260 642 A HA 0.707 5.027 4.320 -0.000 0.000 0.308 642 A C -1.033 176.637 177.584 0.143 0.000 1.254 642 A CA -0.506 51.623 52.037 0.153 0.000 0.874 642 A CB 0.461 19.745 19.000 0.474 0.000 1.153 642 A HN 0.524 nan 8.150 nan 0.000 0.527 643 V N 2.286 122.250 119.914 0.083 0.000 2.881 643 V HA 0.709 4.829 4.120 -0.000 0.000 0.316 643 V C 0.059 176.205 176.094 0.088 0.000 1.070 643 V CA -0.853 61.510 62.300 0.105 0.000 0.976 643 V CB 1.919 33.811 31.823 0.114 0.000 1.038 643 V HN 1.057 nan 8.190 nan 0.000 0.446 644 R N 0.810 121.253 120.500 -0.094 0.000 2.371 644 R HA 0.391 4.731 4.340 -0.000 0.000 0.312 644 R C -0.577 175.592 176.300 -0.220 0.000 0.980 644 R CA -0.421 55.399 56.100 -0.466 0.000 0.867 644 R CB 0.731 30.271 30.300 -1.267 0.000 1.163 644 R HN 0.650 nan 8.270 nan 0.000 0.492 645 D N 4.964 125.329 120.400 -0.059 0.000 2.451 645 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 645 D C -1.468 174.756 176.300 -0.126 0.000 1.204 645 D CA -1.496 52.499 54.000 -0.008 0.000 0.896 645 D CB 1.311 42.185 40.800 0.124 0.000 1.136 645 D HN 0.389 nan 8.370 nan 0.000 0.499 646 P HA -0.073 nan 4.420 nan 0.000 0.220 646 P C 1.202 178.442 177.300 -0.099 0.000 1.152 646 P CA 0.394 63.419 63.100 -0.124 0.000 0.812 646 P CB 0.205 31.839 31.700 -0.111 0.000 0.792 647 N N -0.446 118.197 118.700 -0.095 0.000 2.396 647 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 647 N C 1.026 176.501 175.510 -0.057 0.000 1.028 647 N CA 1.898 54.904 53.050 -0.074 0.000 0.893 647 N CB 0.046 38.487 38.487 -0.078 0.000 0.967 647 N HN 0.169 nan 8.380 nan 0.000 0.440 648 T N -3.962 110.557 114.554 -0.059 0.000 3.058 648 T HA 0.067 4.417 4.350 -0.000 0.000 0.278 648 T C 0.129 174.794 174.700 -0.060 0.000 0.974 648 T CA -0.206 61.868 62.100 -0.043 0.000 0.893 648 T CB 0.062 68.917 68.868 -0.021 0.000 1.138 648 T HN 0.041 nan 8.240 nan 0.000 0.529 649 D N 1.777 122.115 120.400 -0.104 0.000 2.740 649 D HA -0.174 4.466 4.640 -0.000 0.000 0.231 649 D C 0.491 176.691 176.300 -0.167 0.000 1.194 649 D CA 0.568 54.467 54.000 -0.168 0.000 0.673 649 D CB -0.385 40.342 40.800 -0.121 0.000 0.995 649 D HN 0.643 nan 8.370 nan 0.000 0.411 650 R N -0.896 119.501 120.500 -0.172 0.000 2.138 650 R HA 0.683 5.023 4.340 -0.000 0.000 0.129 650 R C -0.178 175.990 176.300 -0.219 0.000 1.410 650 R CA -0.335 55.723 56.100 -0.070 0.000 1.523 650 R CB 0.456 30.752 30.300 -0.008 0.000 1.468 650 R HN 0.164 nan 8.270 nan 0.000 0.550 651 W N 0.384 121.615 121.300 -0.116 0.000 4.117 651 W HA 0.275 4.935 4.660 -0.000 0.000 0.297 651 W C -1.437 174.862 176.519 -0.367 0.000 1.208 651 W CA -0.697 56.513 57.345 -0.224 0.000 1.327 651 W CB 1.277 30.541 29.460 -0.327 0.000 1.178 651 W HN 0.279 nan 8.180 nan 0.000 0.457 652 V N 0.796 120.625 119.914 -0.142 0.000 2.680 652 V HA 0.943 5.063 4.120 -0.000 0.000 0.309 652 V C -0.055 175.861 176.094 -0.296 0.000 1.052 652 V CA -1.071 61.041 62.300 -0.314 0.000 0.908 652 V CB 1.438 32.941 31.823 -0.533 0.000 1.001 652 V HN 0.748 nan 8.190 nan 0.000 0.431 653 A N 3.367 126.035 122.820 -0.253 0.000 2.376 653 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 653 A C 1.118 178.691 177.584 -0.019 0.000 1.271 653 A CA 0.278 52.255 52.037 -0.099 0.000 0.926 653 A CB -0.017 18.937 19.000 -0.077 0.000 1.141 653 A HN 1.511 nan 8.150 nan 0.000 0.539 654 T N 0.075 114.689 114.554 0.100 0.000 3.037 654 T HA 0.457 4.807 4.350 -0.000 0.000 0.251 654 T C 0.785 175.818 174.700 0.555 0.000 1.079 654 T CA 0.487 62.711 62.100 0.207 0.000 1.067 654 T CB 0.230 69.142 68.868 0.073 0.000 0.948 654 T HN 1.195 nan 8.240 nan 0.000 0.496 655 G N 0.787 109.941 108.800 0.590 0.000 2.692 655 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 655 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 655 G C -1.796 173.364 174.900 0.434 0.000 1.423 655 G CA -0.910 44.559 45.100 0.616 0.000 0.843 655 G HN 0.190 nan 8.290 nan 0.000 0.486 656 I N 1.714 122.457 120.570 0.289 0.000 2.411 656 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 656 I C 0.615 176.721 176.117 -0.018 0.000 1.012 656 I CA -0.998 60.395 61.300 0.155 0.000 1.119 656 I CB 0.967 39.011 38.000 0.074 0.000 1.261 656 I HN 0.172 nan 8.210 nan 0.000 0.448 657 V N 5.341 125.213 119.914 -0.071 0.000 2.625 657 V HA -0.070 4.050 4.120 -0.000 0.000 0.305 657 V C 1.131 176.996 176.094 -0.381 0.000 1.055 657 V CA 0.874 62.898 62.300 -0.461 0.000 1.209 657 V CB 0.429 32.082 31.823 -0.283 0.000 0.877 657 V HN 0.962 nan 8.190 nan 0.000 0.489 658 S N 4.786 120.076 115.700 -0.684 0.000 2.505 658 S HA 0.369 4.839 4.470 -0.000 0.000 0.273 658 S C 0.822 175.055 174.600 -0.610 0.000 1.123 658 S CA -0.370 57.482 58.200 -0.580 0.000 1.006 658 S CB 0.645 63.296 63.200 -0.914 0.000 1.243 658 S HN 0.891 nan 8.310 nan 0.000 0.498 659 W N 1.664 122.522 121.300 -0.737 0.000 3.310 659 W HA 0.292 4.952 4.660 -0.000 0.000 0.259 659 W C 0.521 176.761 176.519 -0.464 0.000 1.324 659 W CA -0.289 56.578 57.345 -0.797 0.000 1.636 659 W CB -1.615 27.379 29.460 -0.776 0.000 1.104 659 W HN 0.545 nan 8.180 nan 0.000 0.722 660 G N 1.652 110.014 108.800 -0.731 0.000 2.732 660 G HA2 0.207 4.167 3.960 -0.000 0.000 0.244 660 G HA3 0.207 4.167 3.960 -0.000 0.000 0.244 660 G C 0.520 175.420 174.900 -0.000 0.000 1.226 660 G CA -0.057 44.750 45.100 -0.489 0.000 0.860 660 G HN 0.127 nan 8.290 nan 0.000 0.583 661 I N -0.375 120.397 120.570 0.338 0.000 4.706 661 I HA 0.234 4.404 4.170 -0.000 0.000 0.321 661 I C 1.166 177.464 176.117 0.301 0.000 1.249 661 I CA 0.681 62.151 61.300 0.284 0.000 1.321 661 I CB 0.589 38.751 38.000 0.270 0.000 1.342 661 I HN 0.581 nan 8.210 nan 0.000 0.463 662 G N 1.089 110.167 108.800 0.464 0.000 2.704 662 G HA2 0.338 4.298 3.960 -0.000 0.000 0.279 662 G HA3 0.338 4.298 3.960 -0.000 0.000 0.279 662 G C -0.845 174.223 174.900 0.279 0.000 1.510 662 G CA -0.115 45.157 45.100 0.287 0.000 1.144 662 G HN 0.084 nan 8.290 nan 0.000 0.564 663 c N 2.899 121.668 118.600 0.283 0.000 2.485 663 c HA 0.254 4.824 4.570 -0.000 0.000 0.408 663 c C 1.991 176.156 174.090 0.125 0.000 1.034 663 c CA -0.284 56.203 56.329 0.263 0.000 1.267 663 c CB -1.399 41.250 42.510 0.232 0.000 1.703 663 c HN 0.763 nan 8.230 nan 0.000 0.530 664 S N 2.215 117.942 115.700 0.045 0.000 2.388 664 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 664 S C 1.957 176.579 174.600 0.037 0.000 1.034 664 S CA 0.873 59.081 58.200 0.013 0.000 0.963 664 S CB 0.028 63.199 63.200 -0.049 0.000 0.827 664 S HN 0.789 nan 8.310 nan 0.000 0.481 665 R N 0.942 121.482 120.500 0.067 0.000 2.254 665 R HA 0.425 4.765 4.340 -0.000 0.000 0.195 665 R C 1.311 177.747 176.300 0.226 0.000 0.957 665 R CA 0.588 56.767 56.100 0.132 0.000 1.024 665 R CB -0.738 29.639 30.300 0.129 0.000 0.952 665 R HN 0.355 nan 8.270 nan 0.000 0.484 666 G N -1.162 107.764 108.800 0.209 0.000 2.141 666 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.164 666 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.164 666 G C -0.746 174.109 174.900 -0.076 0.000 1.009 666 G CA -0.498 44.639 45.100 0.063 0.000 0.677 666 G HN 0.200 nan 8.290 nan 0.000 0.508 667 Y N -0.422 120.019 120.300 0.234 0.000 2.602 667 Y HA 0.767 5.317 4.550 -0.000 0.000 0.342 667 Y C 0.747 176.952 175.900 0.508 0.000 1.029 667 Y CA -0.211 58.086 58.100 0.328 0.000 1.080 667 Y CB 2.368 41.010 38.460 0.303 0.000 1.284 667 Y HN 0.653 nan 8.280 nan 0.000 0.485 668 G N 0.519 109.641 108.800 0.535 0.000 2.616 668 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 668 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 668 G C -2.092 172.896 174.900 0.148 0.000 1.489 668 G CA -0.986 44.220 45.100 0.177 0.000 0.836 668 G HN 0.577 nan 8.290 nan 0.000 0.527 669 F N -0.154 119.542 119.950 -0.424 0.000 2.492 669 F HA 0.892 5.419 4.527 -0.000 0.000 0.327 669 F C -1.306 174.125 175.800 -0.614 0.000 1.079 669 F CA -1.520 56.294 58.000 -0.310 0.000 0.967 669 F CB 1.508 40.457 39.000 -0.085 0.000 1.169 669 F HN 0.399 nan 8.300 nan 0.000 0.472 670 Y N -0.169 119.701 120.300 -0.716 0.000 2.570 670 Y HA 0.520 5.070 4.550 -0.000 0.000 0.345 670 Y C 0.068 175.733 175.900 -0.392 0.000 1.014 670 Y CA -1.681 56.011 58.100 -0.679 0.000 1.063 670 Y CB 1.987 39.880 38.460 -0.946 0.000 1.272 670 Y HN 0.653 nan 8.280 nan 0.000 0.477 671 T N 2.274 116.822 114.554 -0.010 0.000 2.897 671 T HA 0.211 4.561 4.350 -0.000 0.000 0.294 671 T C -0.198 174.653 174.700 0.253 0.000 1.004 671 T CA -0.911 61.249 62.100 0.101 0.000 1.106 671 T CB 0.289 69.195 68.868 0.064 0.000 0.949 671 T HN 0.266 nan 8.240 nan 0.000 0.520 672 K N 3.064 123.575 120.400 0.185 0.000 2.336 672 K HA 0.130 4.450 4.320 -0.000 0.000 0.290 672 K C 1.033 177.766 176.600 0.221 0.000 1.067 672 K CA -0.208 56.088 56.287 0.015 0.000 0.962 672 K CB 0.620 32.912 32.500 -0.347 0.000 1.008 672 K HN 0.342 nan 8.250 nan 0.000 0.467 673 V N 3.914 124.021 119.914 0.321 0.000 2.287 673 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 673 V C 2.122 178.395 176.094 0.299 0.000 1.053 673 V CA 1.513 64.016 62.300 0.339 0.000 1.027 673 V CB -0.427 31.559 31.823 0.272 0.000 0.646 673 V HN 0.677 nan 8.190 nan 0.000 0.447 674 L N 1.342 122.736 121.223 0.285 0.000 2.089 674 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 674 L C 1.913 178.828 176.870 0.075 0.000 1.079 674 L CA 2.107 57.069 54.840 0.204 0.000 0.758 674 L CB -1.361 40.897 42.059 0.331 0.000 0.891 674 L HN 0.387 nan 8.230 nan 0.000 0.433 675 N N -1.739 116.933 118.700 -0.048 0.000 2.443 675 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 675 N C 0.627 175.817 175.510 -0.533 0.000 1.037 675 N CA 1.324 54.178 53.050 -0.325 0.000 0.896 675 N CB -0.214 37.957 38.487 -0.527 0.000 0.959 675 N HN 0.566 nan 8.380 nan 0.000 0.442 676 Y N -1.626 118.717 120.300 0.072 0.000 2.500 676 Y HA 0.288 4.838 4.550 -0.000 0.000 0.246 676 Y C 1.628 177.668 175.900 0.233 0.000 1.146 676 Y CA -0.354 57.829 58.100 0.139 0.000 1.230 676 Y CB 0.286 38.795 38.460 0.083 0.000 1.214 676 Y HN -0.171 nan 8.280 nan 0.000 0.526 677 V N 0.294 120.348 119.914 0.233 0.000 2.252 677 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 677 V C 1.789 177.973 176.094 0.150 0.000 1.056 677 V CA 2.306 64.707 62.300 0.169 0.000 1.022 677 V CB -0.290 31.591 31.823 0.097 0.000 0.641 677 V HN 0.399 nan 8.190 nan 0.000 0.445 678 D N -1.709 118.775 120.400 0.140 0.000 2.311 678 D HA -0.208 4.432 4.640 -0.000 0.000 0.212 678 D C 1.657 178.057 176.300 0.167 0.000 0.972 678 D CA 1.227 55.297 54.000 0.116 0.000 0.887 678 D CB -0.091 40.769 40.800 0.100 0.000 0.915 678 D HN 0.715 nan 8.370 nan 0.000 0.497 679 W N 1.425 122.781 121.300 0.093 0.000 2.501 679 W HA -0.047 4.613 4.660 0.000 0.000 0.309 679 W C 2.058 178.608 176.519 0.051 0.000 1.165 679 W CA 0.453 57.870 57.345 0.120 0.000 1.381 679 W CB -0.342 29.287 29.460 0.282 0.000 1.142 679 W HN -0.248 nan 8.180 nan 0.000 0.509 680 I N 1.539 122.161 120.570 0.086 0.000 2.091 680 I HA -0.418 3.752 4.170 -0.000 0.000 0.240 680 I C 2.110 177.994 176.117 -0.387 0.000 1.046 680 I CA 2.215 63.391 61.300 -0.208 0.000 1.306 680 I CB -1.760 36.246 38.000 0.009 0.000 1.018 680 I HN 0.137 nan 8.210 nan 0.000 0.404 681 K N 0.597 120.864 120.400 -0.222 0.000 2.063 681 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 681 K C 2.155 178.587 176.600 -0.279 0.000 1.048 681 K CA 1.467 57.615 56.287 -0.232 0.000 0.928 681 K CB -0.241 32.189 32.500 -0.116 0.000 0.713 681 K HN 0.268 nan 8.250 nan 0.000 0.442 682 K N 0.927 121.174 120.400 -0.256 0.000 2.283 682 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 682 K C 1.535 177.934 176.600 -0.334 0.000 1.048 682 K CA 1.109 57.257 56.287 -0.232 0.000 0.948 682 K CB 0.259 32.667 32.500 -0.153 0.000 0.742 682 K HN 0.060 nan 8.250 nan 0.000 0.458 683 E N 0.411 120.282 120.200 -0.548 0.000 2.076 683 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 683 E C 1.849 178.056 176.600 -0.655 0.000 0.979 683 E CA 1.005 57.043 56.400 -0.603 0.000 0.807 683 E CB -0.062 29.111 29.700 -0.878 0.000 0.761 683 E HN 0.422 nan 8.360 nan 0.000 0.454 684 M N 0.268 119.353 119.600 -0.859 0.000 2.557 684 M HA -0.015 4.465 4.480 -0.000 0.000 0.259 684 M C 0.429 176.517 176.300 -0.353 0.000 1.086 684 M CA 0.467 55.155 55.300 -1.020 0.000 1.096 684 M CB -0.037 31.932 32.600 -1.052 0.000 1.424 684 M HN 0.040 nan 8.290 nan 0.000 0.488 685 E N 0.000 120.048 120.200 -0.253 0.000 2.725 685 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 685 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 685 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 685 E HN 0.000 nan 8.360 nan 0.000 0.440