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 3d6a_1_B DATA FIRST_RESID 358 DATA SEQUENCE RRGILVIRHG ERVDQVFGKS WLQQCTTADG KYYRPDLNFP RSLPRRSNGI DATA SEQUENCE KDFENDPPLS SCGIFQARLA GEALLDSGVR VTAVFASPAL RCVQTAKHIL DATA SEQUENCE EELKLEKKLK IRVEPGIFEW MKWEASKATL TFLTLEELKE ANFNVDLDYR DATA SEQUENCE PALPRCSLMP AESYDQYVER CAVSMGQIIN TCPQDMGITL IVSHSSALDS DATA SEQUENCE CTRPLLGLPP RECGDFAQLV RKIPSLGMCF CEENREDGKW DLVNPPVKTL DATA SEQUENCE THGANSVFNW RNWI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 358 R C 0.000 176.272 176.300 -0.047 0.000 0.893 358 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 358 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 359 R N 1.086 121.527 120.500 -0.098 0.000 2.537 359 R HA 0.341 4.681 4.340 0.000 0.000 0.280 359 R C -0.253 176.027 176.300 -0.034 0.000 1.058 359 R CA 0.462 56.535 56.100 -0.045 0.000 1.057 359 R CB 0.776 31.027 30.300 -0.082 0.000 0.973 359 R HN 0.724 nan 8.270 nan 0.000 0.438 360 G N 3.786 112.665 108.800 0.132 0.000 2.563 360 G HA2 0.548 4.508 3.960 0.000 0.000 0.302 360 G HA3 0.548 4.508 3.960 0.000 0.000 0.302 360 G C -1.159 173.930 174.900 0.315 0.000 1.301 360 G CA -0.629 44.574 45.100 0.172 0.000 0.965 360 G HN 0.458 nan 8.290 nan 0.000 0.480 361 I N 1.550 122.280 120.570 0.267 0.000 2.418 361 I HA 0.304 4.474 4.170 0.000 0.000 0.287 361 I C -1.150 175.153 176.117 0.310 0.000 1.008 361 I CA -0.616 60.805 61.300 0.201 0.000 1.104 361 I CB 1.705 39.687 38.000 -0.030 0.000 1.264 361 I HN 0.249 nan 8.210 nan 0.000 0.438 362 L N 8.575 129.989 121.223 0.319 0.000 2.294 362 L HA 0.461 4.801 4.340 0.000 0.000 0.283 362 L C -0.526 176.429 176.870 0.142 0.000 1.015 362 L CA -0.386 54.631 54.840 0.295 0.000 0.831 362 L CB 1.447 43.608 42.059 0.171 0.000 1.217 362 L HN 0.255 nan 8.230 nan 0.000 0.420 363 V N 6.800 126.784 119.914 0.116 0.000 2.432 363 V HA 0.457 4.577 4.120 0.000 0.000 0.275 363 V C 0.220 176.345 176.094 0.051 0.000 1.043 363 V CA -0.276 62.064 62.300 0.067 0.000 0.925 363 V CB 1.135 32.988 31.823 0.050 0.000 0.985 363 V HN 0.562 nan 8.190 nan 0.000 0.466 364 I N 4.739 125.330 120.570 0.035 0.000 2.499 364 I HA 0.495 4.665 4.170 0.000 0.000 0.288 364 I C 0.113 176.222 176.117 -0.013 0.000 1.048 364 I CA -0.666 60.639 61.300 0.008 0.000 1.062 364 I CB 1.954 39.960 38.000 0.010 0.000 1.238 364 I HN 0.533 nan 8.210 nan 0.000 0.426 365 R N 4.328 124.796 120.500 -0.054 0.000 2.490 365 R HA 0.205 4.545 4.340 0.000 0.000 0.280 365 R C -0.185 176.030 176.300 -0.142 0.000 1.077 365 R CA -0.485 55.533 56.100 -0.137 0.000 1.065 365 R CB 0.608 30.781 30.300 -0.213 0.000 1.003 365 R HN 0.678 nan 8.270 nan 0.000 0.470 366 H N 0.812 119.854 119.070 -0.045 0.000 2.998 366 H HA 0.139 4.695 4.556 0.000 0.000 0.353 366 H C 0.539 175.862 175.328 -0.007 0.000 1.099 366 H CA 0.113 56.143 56.048 -0.029 0.000 1.393 366 H CB 0.242 29.977 29.762 -0.045 0.000 1.343 366 H HN 0.715 nan 8.280 nan 0.000 0.609 367 G N 0.671 109.563 108.800 0.153 0.000 2.651 367 G HA2 0.055 4.015 3.960 0.000 0.000 0.260 367 G HA3 0.055 4.015 3.960 0.000 0.000 0.260 367 G C -0.516 174.487 174.900 0.171 0.000 1.216 367 G CA -0.634 44.528 45.100 0.102 0.000 0.913 367 G HN 0.931 nan 8.290 nan 0.000 0.535 368 E N -0.027 120.232 120.200 0.097 0.000 2.558 368 E HA -0.009 4.341 4.350 0.000 0.000 0.255 368 E C 0.636 177.261 176.600 0.042 0.000 0.968 368 E CA 0.089 56.532 56.400 0.072 0.000 0.939 368 E CB 0.299 30.028 29.700 0.049 0.000 0.921 368 E HN 0.440 nan 8.360 nan 0.000 0.477 369 R N 2.549 123.057 120.500 0.013 0.000 2.457 369 R HA 0.168 4.508 4.340 0.000 0.000 0.284 369 R C 1.315 177.489 176.300 -0.209 0.000 1.024 369 R CA -0.262 55.775 56.100 -0.105 0.000 1.025 369 R CB 0.789 31.015 30.300 -0.124 0.000 1.063 369 R HN 0.431 nan 8.270 nan 0.000 0.493 370 V N -1.239 118.458 119.914 -0.361 0.000 2.469 370 V HA -0.264 3.856 4.120 0.000 0.000 0.251 370 V C 1.567 177.435 176.094 -0.378 0.000 1.064 370 V CA 2.010 64.048 62.300 -0.436 0.000 1.066 370 V CB -0.846 30.532 31.823 -0.741 0.000 0.667 370 V HN 0.961 nan 8.190 nan 0.000 0.461 371 D N -0.210 119.891 120.400 -0.497 0.000 2.317 371 D HA -0.172 4.468 4.640 0.000 0.000 0.211 371 D C 1.961 178.207 176.300 -0.090 0.000 0.966 371 D CA 1.061 54.912 54.000 -0.248 0.000 0.876 371 D CB -0.341 40.338 40.800 -0.202 0.000 0.927 371 D HN 0.615 nan 8.370 nan 0.000 0.519 372 Q N 0.174 119.900 119.800 -0.124 0.000 2.119 372 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 372 Q C 2.271 178.182 176.000 -0.149 0.000 0.972 372 Q CA 1.146 56.893 55.803 -0.094 0.000 0.847 372 Q CB 0.314 29.008 28.738 -0.073 0.000 0.903 372 Q HN 0.245 nan 8.270 nan 0.000 0.433 373 V N -0.828 118.921 119.914 -0.275 0.000 2.426 373 V HA -0.090 4.030 4.120 0.000 0.000 0.242 373 V C 1.238 177.000 176.094 -0.552 0.000 1.036 373 V CA 1.345 63.325 62.300 -0.532 0.000 1.044 373 V CB -0.216 31.052 31.823 -0.926 0.000 0.688 373 V HN 0.228 nan 8.190 nan 0.000 0.462 374 F N 0.615 120.551 119.950 -0.024 0.000 2.695 374 F HA 0.610 5.138 4.527 0.000 0.000 0.303 374 F C 1.395 177.284 175.800 0.148 0.000 1.091 374 F CA 0.371 58.425 58.000 0.090 0.000 1.300 374 F CB -0.249 38.849 39.000 0.162 0.000 1.071 374 F HN 0.286 nan 8.300 nan 0.000 0.578 375 G N 1.457 110.384 108.800 0.213 0.000 2.760 375 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 375 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 375 G C 0.814 175.897 174.900 0.305 0.000 1.359 375 G CA -0.144 45.072 45.100 0.195 0.000 0.861 375 G HN 0.411 nan 8.290 nan 0.000 0.541 376 K N -0.989 119.548 120.400 0.229 0.000 2.365 376 K HA 0.124 4.444 4.320 0.000 0.000 0.199 376 K C 2.065 178.794 176.600 0.214 0.000 1.045 376 K CA 1.994 58.434 56.287 0.254 0.000 0.962 376 K CB -0.002 32.570 32.500 0.120 0.000 0.759 376 K HN 1.121 nan 8.250 nan 0.000 0.469 377 S N 1.316 117.124 115.700 0.180 0.000 2.634 377 S HA -0.002 4.469 4.470 0.000 0.000 0.221 377 S C 1.556 176.202 174.600 0.077 0.000 0.952 377 S CA -0.697 57.547 58.200 0.073 0.000 0.930 377 S CB -0.764 62.478 63.200 0.071 0.000 0.780 377 S HN 0.602 nan 8.310 nan 0.000 0.498 378 W N 0.969 122.365 121.300 0.160 0.000 2.331 378 W HA -0.140 4.520 4.660 0.000 0.000 0.291 378 W C 1.171 177.815 176.519 0.207 0.000 1.214 378 W CA 0.224 57.712 57.345 0.239 0.000 1.228 378 W CB -1.028 28.578 29.460 0.244 0.000 1.135 378 W HN 0.353 nan 8.180 nan 0.000 0.537 379 L N 0.949 121.609 121.223 -0.939 0.000 2.056 379 L HA -0.242 4.098 4.340 0.000 0.000 0.207 379 L C 2.870 179.533 176.870 -0.345 0.000 1.078 379 L CA 1.867 56.183 54.840 -0.872 0.000 0.749 379 L CB -0.466 41.046 42.059 -0.911 0.000 0.901 379 L HN -0.006 nan 8.230 nan 0.000 0.433 380 Q N -0.589 119.073 119.800 -0.229 0.000 2.224 380 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 380 Q C 2.031 177.979 176.000 -0.087 0.000 0.970 380 Q CA 1.139 56.874 55.803 -0.114 0.000 0.865 380 Q CB -0.088 28.609 28.738 -0.069 0.000 0.922 380 Q HN 0.509 nan 8.270 nan 0.000 0.445 381 Q N -1.152 118.587 119.800 -0.102 0.000 2.297 381 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 381 Q C 1.321 177.024 176.000 -0.494 0.000 0.962 381 Q CA 1.250 56.958 55.803 -0.159 0.000 0.879 381 Q CB 0.220 28.927 28.738 -0.052 0.000 0.947 381 Q HN 0.604 nan 8.270 nan 0.000 0.462 382 C N -1.482 117.470 119.300 -0.580 0.000 3.115 382 C HA 0.388 4.848 4.460 0.000 0.000 0.277 382 C C 0.587 175.205 174.990 -0.619 0.000 1.460 382 C CA -0.669 57.683 59.018 -1.111 0.000 1.789 382 C CB -0.839 26.302 27.740 -0.998 0.000 2.674 382 C HN 0.159 nan 8.230 nan 0.000 0.582 383 T N -0.318 114.153 114.554 -0.139 0.000 2.841 383 T HA 0.588 4.938 4.350 0.000 0.000 0.285 383 T C -0.057 174.747 174.700 0.173 0.000 0.991 383 T CA 0.261 62.409 62.100 0.080 0.000 0.966 383 T CB 1.430 70.310 68.868 0.022 0.000 0.962 383 T HN 0.561 nan 8.240 nan 0.000 0.438 384 T N 0.538 115.188 114.554 0.160 0.000 2.828 384 T HA 0.528 4.879 4.350 0.000 0.000 0.290 384 T C 1.956 176.664 174.700 0.013 0.000 1.019 384 T CA -0.251 61.867 62.100 0.030 0.000 1.031 384 T CB 0.522 69.356 68.868 -0.056 0.000 1.001 384 T HN 0.914 nan 8.240 nan 0.000 0.531 385 A N 1.102 123.913 122.820 -0.015 0.000 1.915 385 A HA -0.159 4.161 4.320 0.000 0.000 0.220 385 A C 1.726 179.308 177.584 -0.002 0.000 1.198 385 A CA 1.996 54.026 52.037 -0.012 0.000 0.647 385 A CB -0.917 18.070 19.000 -0.022 0.000 0.825 385 A HN 0.920 nan 8.150 nan 0.000 0.456 386 D N -1.181 119.219 120.400 -0.000 0.000 2.561 386 D HA 0.350 4.991 4.640 0.000 0.000 0.232 386 D C 1.031 177.345 176.300 0.024 0.000 1.198 386 D CA 0.828 54.833 54.000 0.008 0.000 0.826 386 D CB -0.326 40.476 40.800 0.003 0.000 0.992 386 D HN 0.648 nan 8.370 nan 0.000 0.490 387 G N 2.058 110.878 108.800 0.033 0.000 2.198 387 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 387 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 387 G C 0.333 175.283 174.900 0.083 0.000 1.042 387 G CA 0.232 45.364 45.100 0.054 0.000 0.791 387 G HN 0.374 nan 8.290 nan 0.000 0.502 388 K N -0.375 120.077 120.400 0.086 0.000 2.156 388 K HA 0.583 4.903 4.320 0.000 0.000 0.271 388 K C -0.188 176.524 176.600 0.188 0.000 0.995 388 K CA -1.099 55.258 56.287 0.118 0.000 0.890 388 K CB 0.628 33.170 32.500 0.070 0.000 1.073 388 K HN 0.176 nan 8.250 nan 0.000 0.454 389 Y N 5.067 125.415 120.300 0.080 0.000 2.313 389 Y HA 0.250 4.800 4.550 0.000 0.000 0.332 389 Y C -1.145 174.833 175.900 0.129 0.000 1.071 389 Y CA -0.136 58.001 58.100 0.060 0.000 1.169 389 Y CB 0.493 38.958 38.460 0.008 0.000 1.192 389 Y HN 0.559 nan 8.280 nan 0.000 0.487 390 Y N 2.497 122.290 120.300 -0.845 0.000 2.638 390 Y HA 0.705 5.255 4.550 0.000 0.000 0.339 390 Y C -1.329 173.970 175.900 -1.001 0.000 1.084 390 Y CA -2.160 55.507 58.100 -0.722 0.000 1.068 390 Y CB 1.143 39.375 38.460 -0.381 0.000 1.294 390 Y HN 0.476 nan 8.280 nan 0.000 0.480 391 R N 2.421 122.581 120.500 -0.566 0.000 2.280 391 R HA 0.307 4.647 4.340 0.000 0.000 0.326 391 R C -2.104 173.948 176.300 -0.415 0.000 1.080 391 R CA -1.734 54.061 56.100 -0.509 0.000 1.002 391 R CB 0.880 31.107 30.300 -0.122 0.000 1.136 391 R HN 0.577 nan 8.270 nan 0.000 0.509 392 P HA -0.051 nan 4.420 nan 0.000 0.233 392 P C -0.349 176.864 177.300 -0.144 0.000 1.167 392 P CA 0.959 63.827 63.100 -0.386 0.000 0.770 392 P CB 0.522 31.859 31.700 -0.605 0.000 0.837 393 D N -0.840 119.525 120.400 -0.059 0.000 2.736 393 D HA 0.112 4.752 4.640 0.000 0.000 0.223 393 D C 1.064 177.501 176.300 0.230 0.000 1.231 393 D CA -0.563 53.543 54.000 0.178 0.000 0.818 393 D CB 1.622 42.626 40.800 0.339 0.000 1.587 393 D HN -0.257 nan 8.370 nan 0.000 0.463 394 L N 2.154 123.494 121.223 0.196 0.000 2.265 394 L HA -0.128 4.212 4.340 0.000 0.000 0.215 394 L C 1.899 178.882 176.870 0.187 0.000 1.117 394 L CA 0.736 55.672 54.840 0.159 0.000 0.782 394 L CB -0.412 41.711 42.059 0.108 0.000 0.914 394 L HN 0.357 nan 8.230 nan 0.000 0.441 395 N N -0.175 118.680 118.700 0.257 0.000 2.459 395 N HA -0.070 4.671 4.740 0.000 0.000 0.181 395 N C 0.269 175.882 175.510 0.172 0.000 1.046 395 N CA 0.310 53.495 53.050 0.224 0.000 0.904 395 N CB -0.031 38.619 38.487 0.271 0.000 0.964 395 N HN 0.016 nan 8.380 nan 0.000 0.444 396 F N 1.845 121.860 119.950 0.108 0.000 2.518 396 F HA 0.209 4.737 4.527 0.000 0.000 0.359 396 F C -1.427 174.439 175.800 0.111 0.000 1.118 396 F CA -1.865 56.178 58.000 0.072 0.000 1.287 396 F CB 0.238 39.214 39.000 -0.040 0.000 1.132 396 F HN 0.037 nan 8.300 nan 0.000 0.587 397 P HA 0.115 nan 4.420 nan 0.000 0.272 397 P C 0.002 177.470 177.300 0.279 0.000 1.240 397 P CA -0.227 62.995 63.100 0.204 0.000 0.791 397 P CB 0.749 32.519 31.700 0.117 0.000 0.978 398 R N 0.434 121.051 120.500 0.194 0.000 2.081 398 R HA -0.015 4.325 4.340 0.000 0.000 0.235 398 R C 1.125 177.590 176.300 0.275 0.000 1.131 398 R CA 1.385 57.604 56.100 0.199 0.000 0.960 398 R CB -0.619 29.755 30.300 0.123 0.000 0.856 398 R HN 0.674 nan 8.270 nan 0.000 0.436 399 S N -0.560 115.236 115.700 0.161 0.000 2.661 399 S HA 0.560 5.031 4.470 0.000 0.000 0.285 399 S C -0.635 173.830 174.600 -0.225 0.000 1.138 399 S CA -1.131 57.089 58.200 0.034 0.000 0.855 399 S CB 1.837 65.069 63.200 0.054 0.000 1.136 399 S HN 0.031 nan 8.310 nan 0.000 0.484 400 L N 1.726 122.682 121.223 -0.445 0.000 2.331 400 L HA 0.603 4.943 4.340 0.000 0.000 0.275 400 L C -2.113 174.708 176.870 -0.082 0.000 1.022 400 L CA -2.238 52.344 54.840 -0.430 0.000 0.812 400 L CB 1.531 43.107 42.059 -0.805 0.000 1.257 400 L HN 0.590 nan 8.230 nan 0.000 0.435 401 P HA 0.168 nan 4.420 nan 0.000 0.275 401 P C -0.779 176.681 177.300 0.266 0.000 1.227 401 P CA -0.514 62.717 63.100 0.218 0.000 0.781 401 P CB 0.646 32.539 31.700 0.321 0.000 0.906 402 R N 2.069 122.676 120.500 0.178 0.000 2.502 402 R HA 0.118 4.458 4.340 0.000 0.000 0.292 402 R C 0.718 177.101 176.300 0.139 0.000 0.998 402 R CA 0.598 56.788 56.100 0.150 0.000 1.056 402 R CB 0.215 30.577 30.300 0.103 0.000 0.939 402 R HN 0.541 nan 8.270 nan 0.000 0.411 403 R N 1.229 121.794 120.500 0.109 0.000 2.740 403 R HA 0.181 4.521 4.340 0.000 0.000 0.273 403 R C -0.842 175.449 176.300 -0.016 0.000 0.998 403 R CA -0.487 55.618 56.100 0.009 0.000 0.900 403 R CB 1.954 32.174 30.300 -0.134 0.000 1.223 403 R HN 0.572 nan 8.270 nan 0.000 0.466 404 S N 1.576 117.246 115.700 -0.051 0.000 2.573 404 S HA 0.009 4.479 4.470 0.000 0.000 0.277 404 S C -0.549 174.021 174.600 -0.050 0.000 1.346 404 S CA 0.393 58.569 58.200 -0.040 0.000 1.034 404 S CB -0.009 63.165 63.200 -0.043 0.000 0.879 404 S HN 0.811 nan 8.310 nan 0.000 0.528 405 N N 2.417 121.101 118.700 -0.026 0.000 2.777 405 N HA -0.119 4.621 4.740 0.000 0.000 0.290 405 N C 0.709 176.209 175.510 -0.017 0.000 1.040 405 N CA 1.328 54.366 53.050 -0.020 0.000 0.819 405 N CB -1.876 36.596 38.487 -0.024 0.000 0.952 405 N HN 1.304 nan 8.380 nan 0.000 0.584 406 G N 0.153 108.960 108.800 0.010 0.000 2.728 406 G HA2 -0.291 3.669 3.960 0.000 0.000 0.269 406 G HA3 -0.291 3.669 3.960 0.000 0.000 0.269 406 G C 0.338 175.291 174.900 0.090 0.000 1.334 406 G CA 0.239 45.364 45.100 0.042 0.000 0.974 406 G HN 0.831 nan 8.290 nan 0.000 0.550 407 I N 0.997 121.630 120.570 0.104 0.000 5.167 407 I HA 0.109 4.279 4.170 0.000 0.000 0.380 407 I C 2.129 178.371 176.117 0.209 0.000 1.141 407 I CA 0.891 62.354 61.300 0.272 0.000 1.534 407 I CB 0.268 38.410 38.000 0.238 0.000 2.035 407 I HN 0.574 nan 8.210 nan 0.000 0.670 408 K N 0.298 120.731 120.400 0.055 0.000 2.280 408 K HA -0.110 4.210 4.320 0.000 0.000 0.202 408 K C 0.864 177.453 176.600 -0.018 0.000 1.047 408 K CA 1.351 57.643 56.287 0.008 0.000 0.942 408 K CB -0.166 32.324 32.500 -0.017 0.000 0.739 408 K HN 0.135 nan 8.250 nan 0.000 0.457 409 D N 0.659 121.000 120.400 -0.099 0.000 2.309 409 D HA -0.099 4.541 4.640 0.000 0.000 0.212 409 D C 1.193 177.402 176.300 -0.152 0.000 0.968 409 D CA 0.792 54.680 54.000 -0.186 0.000 0.882 409 D CB -0.125 40.487 40.800 -0.313 0.000 0.918 409 D HN 0.229 nan 8.370 nan 0.000 0.503 410 F N 1.117 121.107 119.950 0.067 0.000 2.502 410 F HA 0.015 4.542 4.527 0.000 0.000 0.298 410 F C 2.232 178.222 175.800 0.317 0.000 1.111 410 F CA 0.456 58.581 58.000 0.207 0.000 1.445 410 F CB -0.138 39.036 39.000 0.289 0.000 1.081 410 F HN -0.054 nan 8.300 nan 0.000 0.558 411 E N 0.076 120.449 120.200 0.288 0.000 2.077 411 E HA -0.196 4.154 4.350 0.000 0.000 0.193 411 E C 1.524 178.252 176.600 0.214 0.000 0.989 411 E CA 1.316 57.862 56.400 0.243 0.000 0.800 411 E CB -0.138 29.593 29.700 0.051 0.000 0.746 411 E HN 0.324 nan 8.360 nan 0.000 0.452 412 N N 0.386 119.140 118.700 0.090 0.000 2.373 412 N HA -0.045 4.695 4.740 0.000 0.000 0.181 412 N C -0.278 175.267 175.510 0.058 0.000 1.082 412 N CA 0.581 53.630 53.050 -0.002 0.000 0.885 412 N CB 0.567 38.997 38.487 -0.095 0.000 0.977 412 N HN 0.022 nan 8.380 nan 0.000 0.462 413 D N 0.533 121.021 120.400 0.146 0.000 2.735 413 D HA 0.185 4.825 4.640 0.000 0.000 0.291 413 D C -2.787 173.701 176.300 0.313 0.000 1.205 413 D CA -1.747 52.361 54.000 0.179 0.000 0.777 413 D CB 1.275 42.120 40.800 0.075 0.000 1.234 413 D HN -0.023 nan 8.370 nan 0.000 0.520 414 P HA 0.320 nan 4.420 nan 0.000 0.278 414 P C -2.654 174.636 177.300 -0.016 0.000 1.238 414 P CA -1.365 61.789 63.100 0.089 0.000 0.794 414 P CB 0.883 32.433 31.700 -0.249 0.000 0.955 415 P HA 0.154 nan 4.420 nan 0.000 0.276 415 P C -0.122 177.110 177.300 -0.112 0.000 1.261 415 P CA -0.491 62.576 63.100 -0.056 0.000 0.800 415 P CB 0.451 32.106 31.700 -0.074 0.000 1.066 416 L N 0.797 122.016 121.223 -0.008 0.000 2.506 416 L HA 0.047 4.388 4.340 0.000 0.000 0.281 416 L C 1.371 178.217 176.870 -0.039 0.000 1.228 416 L CA 0.810 55.655 54.840 0.007 0.000 0.850 416 L CB -0.627 41.491 42.059 0.099 0.000 1.110 416 L HN 0.543 nan 8.230 nan 0.000 0.496 417 S N 1.205 116.876 115.700 -0.048 0.000 2.655 417 S HA 0.238 4.708 4.470 0.000 0.000 0.265 417 S C 1.285 175.896 174.600 0.019 0.000 1.240 417 S CA -0.111 58.065 58.200 -0.039 0.000 0.986 417 S CB 0.787 63.958 63.200 -0.047 0.000 0.985 417 S HN 0.555 nan 8.310 nan 0.000 0.562 418 S N -0.105 115.620 115.700 0.042 0.000 2.370 418 S HA -0.149 4.321 4.470 0.000 0.000 0.226 418 S C 2.016 176.655 174.600 0.065 0.000 1.033 418 S CA 1.236 59.465 58.200 0.049 0.000 1.011 418 S CB -1.009 62.226 63.200 0.059 0.000 0.852 418 S HN 0.805 nan 8.310 nan 0.000 0.457 419 C N 1.876 121.220 119.300 0.073 0.000 2.425 419 C HA -0.005 4.455 4.460 0.000 0.000 0.277 419 C C 2.849 177.950 174.990 0.186 0.000 1.280 419 C CA 0.873 59.980 59.018 0.149 0.000 1.744 419 C CB -1.692 26.113 27.740 0.108 0.000 1.989 419 C HN 0.670 nan 8.230 nan 0.000 0.491 420 G N 0.258 109.115 108.800 0.096 0.000 2.422 420 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 420 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 420 G C 1.521 176.439 174.900 0.030 0.000 1.146 420 G CA 1.105 46.248 45.100 0.071 0.000 0.769 420 G HN 0.584 nan 8.290 nan 0.000 0.547 421 I N -0.067 120.499 120.570 -0.007 0.000 2.142 421 I HA -0.122 4.049 4.170 0.000 0.000 0.240 421 I C 2.442 178.484 176.117 -0.125 0.000 1.078 421 I CA 1.212 62.406 61.300 -0.176 0.000 1.343 421 I CB -0.350 37.491 38.000 -0.266 0.000 1.046 421 I HN 0.214 nan 8.210 nan 0.000 0.405 422 F N 2.005 121.877 119.950 -0.130 0.000 2.087 422 F HA -0.344 4.183 4.527 0.000 0.000 0.299 422 F C 2.516 178.282 175.800 -0.057 0.000 1.100 422 F CA 1.983 59.925 58.000 -0.096 0.000 1.226 422 F CB -0.716 38.226 39.000 -0.097 0.000 0.983 422 F HN 0.087 nan 8.300 nan 0.000 0.479 423 Q N 0.230 119.749 119.800 -0.468 0.000 2.084 423 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 423 Q C 2.525 178.349 176.000 -0.295 0.000 0.978 423 Q CA 1.718 57.222 55.803 -0.499 0.000 0.844 423 Q CB -0.562 28.087 28.738 -0.150 0.000 0.898 423 Q HN 0.591 nan 8.270 nan 0.000 0.426 424 A N 1.019 123.750 122.820 -0.148 0.000 1.898 424 A HA -0.168 4.152 4.320 0.000 0.000 0.216 424 A C 1.979 179.529 177.584 -0.055 0.000 1.181 424 A CA 1.176 53.183 52.037 -0.050 0.000 0.620 424 A CB -0.321 18.720 19.000 0.069 0.000 0.819 424 A HN 0.187 nan 8.150 nan 0.000 0.442 425 R N -1.298 119.146 120.500 -0.094 0.000 2.092 425 R HA -0.068 4.272 4.340 0.000 0.000 0.231 425 R C 2.056 178.299 176.300 -0.095 0.000 1.119 425 R CA 1.312 57.378 56.100 -0.057 0.000 0.970 425 R CB -0.472 29.799 30.300 -0.049 0.000 0.864 425 R HN 0.460 nan 8.270 nan 0.000 0.440 426 L N 0.595 121.690 121.223 -0.214 0.000 2.056 426 L HA -0.088 4.252 4.340 0.000 0.000 0.207 426 L C 2.246 179.032 176.870 -0.140 0.000 1.078 426 L CA 1.830 56.542 54.840 -0.215 0.000 0.749 426 L CB -0.527 41.269 42.059 -0.439 0.000 0.901 426 L HN 0.116 nan 8.230 nan 0.000 0.433 427 A N -0.883 121.852 122.820 -0.141 0.000 1.898 427 A HA -0.034 4.286 4.320 0.000 0.000 0.216 427 A C 2.328 179.876 177.584 -0.061 0.000 1.181 427 A CA 1.402 53.383 52.037 -0.093 0.000 0.620 427 A CB -1.463 17.485 19.000 -0.086 0.000 0.819 427 A HN 0.492 nan 8.150 nan 0.000 0.442 428 G N -0.451 108.324 108.800 -0.043 0.000 2.418 428 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 428 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 428 G C 1.490 176.377 174.900 -0.022 0.000 1.158 428 G CA 1.078 46.166 45.100 -0.020 0.000 0.771 428 G HN 0.663 nan 8.290 nan 0.000 0.545 429 E N 0.612 120.797 120.200 -0.025 0.000 2.077 429 E HA -0.069 4.282 4.350 0.000 0.000 0.193 429 E C 2.723 179.308 176.600 -0.025 0.000 0.989 429 E CA 1.025 57.413 56.400 -0.019 0.000 0.800 429 E CB -0.240 29.450 29.700 -0.016 0.000 0.746 429 E HN 0.331 nan 8.360 nan 0.000 0.452 430 A N 1.125 123.922 122.820 -0.037 0.000 1.930 430 A HA -0.112 4.208 4.320 0.000 0.000 0.217 430 A C 2.224 179.782 177.584 -0.043 0.000 1.175 430 A CA 0.884 52.897 52.037 -0.040 0.000 0.627 430 A CB -0.586 18.384 19.000 -0.049 0.000 0.815 430 A HN 0.312 nan 8.150 nan 0.000 0.443 431 L N -1.140 120.055 121.223 -0.047 0.000 2.042 431 L HA -0.207 4.133 4.340 0.000 0.000 0.210 431 L C 2.563 179.413 176.870 -0.033 0.000 1.076 431 L CA 1.322 56.132 54.840 -0.049 0.000 0.749 431 L CB -0.461 41.571 42.059 -0.045 0.000 0.893 431 L HN 0.471 nan 8.230 nan 0.000 0.432 432 L N -0.124 121.086 121.223 -0.022 0.000 2.017 432 L HA -0.239 4.101 4.340 0.000 0.000 0.208 432 L C 2.051 178.913 176.870 -0.013 0.000 1.073 432 L CA 1.907 56.739 54.840 -0.013 0.000 0.745 432 L CB -0.666 41.388 42.059 -0.008 0.000 0.894 432 L HN 0.205 nan 8.230 nan 0.000 0.432 433 D N -0.747 119.643 120.400 -0.016 0.000 2.149 433 D HA -0.194 4.446 4.640 0.000 0.000 0.198 433 D C 2.418 178.708 176.300 -0.016 0.000 0.990 433 D CA 1.579 55.571 54.000 -0.014 0.000 0.839 433 D CB -0.336 40.456 40.800 -0.014 0.000 0.948 433 D HN 0.571 nan 8.370 nan 0.000 0.460 434 S N -0.594 115.091 115.700 -0.025 0.000 2.442 434 S HA -0.009 4.461 4.470 0.000 0.000 0.236 434 S C 1.903 176.492 174.600 -0.019 0.000 1.007 434 S CA 1.387 59.569 58.200 -0.029 0.000 0.965 434 S CB -0.316 62.854 63.200 -0.051 0.000 0.773 434 S HN 0.396 nan 8.310 nan 0.000 0.504 435 G N 0.490 109.282 108.800 -0.014 0.000 2.162 435 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 435 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 435 G C 0.226 175.125 174.900 -0.001 0.000 0.976 435 G CA 0.330 45.426 45.100 -0.005 0.000 0.655 435 G HN 1.665 nan 8.290 nan 0.000 0.533 436 V N -1.937 117.972 119.914 -0.008 0.000 2.924 436 V HA 0.677 4.797 4.120 0.000 0.000 0.305 436 V C 0.862 176.964 176.094 0.013 0.000 1.073 436 V CA -0.264 62.038 62.300 0.003 0.000 1.098 436 V CB 1.350 33.163 31.823 -0.016 0.000 1.000 436 V HN 0.525 nan 8.190 nan 0.000 0.484 437 R N 3.094 123.612 120.500 0.030 0.000 2.205 437 R HA 0.542 4.882 4.340 0.000 0.000 0.342 437 R C -1.089 175.239 176.300 0.047 0.000 1.058 437 R CA -0.474 55.647 56.100 0.034 0.000 0.904 437 R CB 0.854 31.177 30.300 0.037 0.000 1.089 437 R HN 0.777 nan 8.270 nan 0.000 0.471 438 V N 4.430 124.367 119.914 0.038 0.000 2.530 438 V HA 0.096 4.216 4.120 0.000 0.000 0.282 438 V C 0.909 177.032 176.094 0.049 0.000 1.048 438 V CA 0.078 62.407 62.300 0.048 0.000 0.997 438 V CB 1.462 33.305 31.823 0.032 0.000 0.987 438 V HN 0.913 nan 8.190 nan 0.000 0.477 439 T N 2.808 117.403 114.554 0.068 0.000 2.964 439 T HA 0.547 4.897 4.350 0.000 0.000 0.249 439 T C 0.229 174.964 174.700 0.057 0.000 1.000 439 T CA 0.779 62.917 62.100 0.064 0.000 0.992 439 T CB 0.455 69.373 68.868 0.083 0.000 1.087 439 T HN 0.888 nan 8.240 nan 0.000 0.489 440 A N 0.149 123.014 122.820 0.074 0.000 2.612 440 A HA 0.702 5.022 4.320 0.000 0.000 0.293 440 A C -1.925 175.688 177.584 0.049 0.000 1.075 440 A CA -0.498 51.562 52.037 0.039 0.000 0.680 440 A CB 1.470 20.549 19.000 0.133 0.000 1.279 440 A HN 0.073 nan 8.150 nan 0.000 0.411 441 V N 1.207 121.060 119.914 -0.101 0.000 2.569 441 V HA 0.596 4.716 4.120 0.000 0.000 0.301 441 V C -1.441 174.504 176.094 -0.249 0.000 1.044 441 V CA -0.260 62.007 62.300 -0.055 0.000 0.874 441 V CB 1.159 32.949 31.823 -0.055 0.000 1.002 441 V HN 0.694 nan 8.190 nan 0.000 0.424 442 F N 2.724 122.625 119.950 -0.081 0.000 2.480 442 F HA 0.881 5.408 4.527 0.000 0.000 0.329 442 F C 0.445 176.205 175.800 -0.066 0.000 1.091 442 F CA -0.555 57.376 58.000 -0.115 0.000 0.972 442 F CB 2.142 41.089 39.000 -0.089 0.000 1.150 442 F HN 0.584 nan 8.300 nan 0.000 0.467 443 A N 1.418 124.284 122.820 0.077 0.000 2.449 443 A HA 0.624 4.944 4.320 0.000 0.000 0.302 443 A C -0.429 177.191 177.584 0.061 0.000 1.048 443 A CA -0.793 51.272 52.037 0.048 0.000 0.708 443 A CB 1.478 20.470 19.000 -0.013 0.000 1.274 443 A HN 0.672 nan 8.150 nan 0.000 0.410 444 S N 1.969 117.723 115.700 0.089 0.000 2.568 444 S HA 0.257 4.727 4.470 0.000 0.000 0.282 444 S C -1.114 173.506 174.600 0.034 0.000 1.338 444 S CA -0.407 57.886 58.200 0.156 0.000 1.045 444 S CB 0.452 63.842 63.200 0.317 0.000 0.873 444 S HN 0.504 nan 8.310 nan 0.000 0.516 445 P HA 0.087 nan 4.420 nan 0.000 0.230 445 P C 0.198 177.416 177.300 -0.138 0.000 1.158 445 P CA 0.386 63.273 63.100 -0.355 0.000 0.769 445 P CB -0.453 30.654 31.700 -0.988 0.000 0.807 446 A N 0.707 123.628 122.820 0.169 0.000 2.566 446 A HA -0.029 4.291 4.320 0.000 0.000 0.245 446 A C 1.435 179.120 177.584 0.168 0.000 1.056 446 A CA -0.264 52.017 52.037 0.407 0.000 0.757 446 A CB -0.442 18.913 19.000 0.591 0.000 0.979 446 A HN 0.090 nan 8.150 nan 0.000 0.508 447 L N 3.613 124.932 121.223 0.160 0.000 2.034 447 L HA -0.288 4.053 4.340 0.000 0.000 0.217 447 L C 2.801 179.689 176.870 0.030 0.000 1.077 447 L CA 2.892 57.764 54.840 0.053 0.000 0.769 447 L CB -0.609 41.535 42.059 0.141 0.000 0.890 447 L HN 0.904 nan 8.230 nan 0.000 0.435 448 R N -1.488 119.033 120.500 0.036 0.000 2.127 448 R HA -0.177 4.163 4.340 0.000 0.000 0.238 448 R C 2.152 178.469 176.300 0.028 0.000 1.134 448 R CA 1.831 57.929 56.100 -0.003 0.000 0.975 448 R CB -1.779 28.419 30.300 -0.170 0.000 0.865 448 R HN 0.463 nan 8.270 nan 0.000 0.447 449 C N 0.700 120.001 119.300 0.002 0.000 2.486 449 C HA 0.081 4.541 4.460 0.000 0.000 0.279 449 C C 2.838 177.833 174.990 0.009 0.000 1.302 449 C CA 0.111 59.133 59.018 0.007 0.000 1.720 449 C CB -0.326 27.387 27.740 -0.045 0.000 2.030 449 C HN 0.345 nan 8.230 nan 0.000 0.490 450 V N 0.644 120.531 119.914 -0.046 0.000 2.427 450 V HA -0.239 3.881 4.120 0.000 0.000 0.248 450 V C 2.440 178.538 176.094 0.007 0.000 1.051 450 V CA 1.759 63.989 62.300 -0.116 0.000 1.048 450 V CB -0.858 30.754 31.823 -0.352 0.000 0.666 450 V HN 0.596 nan 8.190 nan 0.000 0.456 451 Q N -0.201 119.647 119.800 0.081 0.000 2.050 451 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 451 Q C 2.413 178.532 176.000 0.199 0.000 0.980 451 Q CA 2.191 58.163 55.803 0.283 0.000 0.840 451 Q CB -0.399 28.516 28.738 0.295 0.000 0.898 451 Q HN 0.641 nan 8.270 nan 0.000 0.424 452 T N 0.989 115.652 114.554 0.182 0.000 2.665 452 T HA -0.242 4.108 4.350 0.000 0.000 0.268 452 T C 1.883 176.655 174.700 0.121 0.000 1.035 452 T CA 1.387 63.590 62.100 0.171 0.000 1.151 452 T CB -0.430 68.515 68.868 0.129 0.000 0.862 452 T HN 0.427 nan 8.240 nan 0.000 0.438 453 A N 1.763 124.632 122.820 0.081 0.000 1.883 453 A HA -0.181 4.139 4.320 0.000 0.000 0.217 453 A C 2.244 179.854 177.584 0.043 0.000 1.186 453 A CA 2.069 54.138 52.037 0.053 0.000 0.624 453 A CB -0.652 18.368 19.000 0.033 0.000 0.822 453 A HN 0.463 nan 8.150 nan 0.000 0.444 454 K N -1.236 119.190 120.400 0.044 0.000 2.044 454 K HA -0.255 4.065 4.320 0.000 0.000 0.210 454 K C 1.959 178.495 176.600 -0.106 0.000 1.049 454 K CA 1.888 58.146 56.287 -0.048 0.000 0.927 454 K CB -0.367 32.071 32.500 -0.103 0.000 0.713 454 K HN 0.670 nan 8.250 nan 0.000 0.443 455 H N 0.273 119.376 119.070 0.055 0.000 2.395 455 H HA -0.010 4.546 4.556 0.000 0.000 0.299 455 H C 2.294 177.627 175.328 0.008 0.000 1.070 455 H CA 1.247 57.309 56.048 0.023 0.000 1.356 455 H CB -0.127 29.653 29.762 0.030 0.000 1.401 455 H HN 0.225 nan 8.280 nan 0.000 0.524 456 I N 0.652 121.293 120.570 0.119 0.000 2.142 456 I HA -0.274 3.896 4.170 0.000 0.000 0.240 456 I C 2.422 178.560 176.117 0.035 0.000 1.078 456 I CA 1.041 62.374 61.300 0.055 0.000 1.343 456 I CB -0.296 37.726 38.000 0.037 0.000 1.046 456 I HN 0.112 nan 8.210 nan 0.000 0.405 457 L N 0.265 121.504 121.223 0.026 0.000 2.131 457 L HA -0.216 4.124 4.340 0.000 0.000 0.210 457 L C 2.502 179.377 176.870 0.009 0.000 1.092 457 L CA 1.408 56.254 54.840 0.010 0.000 0.759 457 L CB -0.590 41.468 42.059 -0.001 0.000 0.903 457 L HN 0.316 nan 8.230 nan 0.000 0.435 458 E N -0.326 119.884 120.200 0.017 0.000 2.106 458 E HA -0.190 4.160 4.350 0.000 0.000 0.192 458 E C 1.947 178.562 176.600 0.025 0.000 0.984 458 E CA 0.810 57.222 56.400 0.020 0.000 0.806 458 E CB 0.052 29.777 29.700 0.041 0.000 0.750 458 E HN 0.418 nan 8.360 nan 0.000 0.458 459 E N 0.310 120.529 120.200 0.031 0.000 2.371 459 E HA -0.062 4.289 4.350 0.000 0.000 0.194 459 E C 1.783 178.388 176.600 0.009 0.000 1.012 459 E CA 0.247 56.659 56.400 0.020 0.000 0.860 459 E CB 0.169 29.880 29.700 0.017 0.000 0.811 459 E HN 0.153 nan 8.360 nan 0.000 0.502 460 L N 0.713 121.941 121.223 0.008 0.000 2.395 460 L HA 0.004 4.344 4.340 0.000 0.000 0.218 460 L C 0.550 177.422 176.870 0.003 0.000 1.130 460 L CA 0.987 55.829 54.840 0.003 0.000 0.826 460 L CB -0.662 41.398 42.059 0.003 0.000 0.941 460 L HN 0.104 nan 8.230 nan 0.000 0.451 461 K N -1.218 119.185 120.400 0.005 0.000 3.192 461 K HA -0.206 4.114 4.320 0.000 0.000 0.278 461 K C 0.629 177.230 176.600 0.000 0.000 1.164 461 K CA 0.265 56.553 56.287 0.003 0.000 0.816 461 K CB -1.762 30.739 32.500 0.003 0.000 1.256 461 K HN 0.242 nan 8.250 nan 0.000 0.497 462 L N 0.219 121.442 121.223 -0.001 0.000 3.016 462 L HA 0.034 4.374 4.340 0.000 0.000 0.267 462 L C 2.219 179.083 176.870 -0.009 0.000 1.182 462 L CA -0.244 54.594 54.840 -0.004 0.000 0.997 462 L CB 0.221 42.279 42.059 -0.002 0.000 1.354 462 L HN 0.256 nan 8.230 nan 0.000 0.569 463 E N 1.090 121.283 120.200 -0.011 0.000 2.150 463 E HA -0.202 4.148 4.350 0.000 0.000 0.193 463 E C 1.179 177.767 176.600 -0.019 0.000 0.985 463 E CA 1.142 57.530 56.400 -0.019 0.000 0.814 463 E CB 0.048 29.730 29.700 -0.030 0.000 0.752 463 E HN 0.331 nan 8.360 nan 0.000 0.466 464 K N 0.798 121.189 120.400 -0.015 0.000 2.228 464 K HA 0.033 4.353 4.320 0.000 0.000 0.202 464 K C 2.046 178.639 176.600 -0.011 0.000 1.051 464 K CA 0.725 57.004 56.287 -0.013 0.000 0.960 464 K CB 0.176 32.670 32.500 -0.010 0.000 0.743 464 K HN 0.218 nan 8.250 nan 0.000 0.458 465 K N 0.191 120.584 120.400 -0.010 0.000 2.214 465 K HA 0.182 4.502 4.320 0.000 0.000 0.201 465 K C 0.864 177.455 176.600 -0.015 0.000 1.049 465 K CA 0.168 56.449 56.287 -0.009 0.000 0.978 465 K CB 0.359 32.856 32.500 -0.005 0.000 0.842 465 K HN -0.037 nan 8.250 nan 0.000 0.474 466 L N 2.374 123.585 121.223 -0.020 0.000 2.307 466 L HA 0.237 4.577 4.340 0.000 0.000 0.282 466 L C -0.157 176.685 176.870 -0.047 0.000 1.051 466 L CA -0.583 54.236 54.840 -0.035 0.000 0.804 466 L CB 1.271 43.310 42.059 -0.034 0.000 1.197 466 L HN -0.022 nan 8.230 nan 0.000 0.431 467 K N 3.747 124.104 120.400 -0.071 0.000 2.123 467 K HA 0.526 4.846 4.320 0.000 0.000 0.259 467 K C -0.712 175.801 176.600 -0.145 0.000 0.960 467 K CA -0.736 55.503 56.287 -0.081 0.000 0.872 467 K CB 2.217 34.675 32.500 -0.069 0.000 1.079 467 K HN 0.424 nan 8.250 nan 0.000 0.440 468 I N 2.974 123.469 120.570 -0.125 0.000 2.371 468 I HA 0.132 4.302 4.170 0.000 0.000 0.290 468 I C 0.310 176.257 176.117 -0.283 0.000 1.028 468 I CA -0.268 60.925 61.300 -0.179 0.000 1.345 468 I CB 0.588 38.537 38.000 -0.085 0.000 1.407 468 I HN 0.260 nan 8.210 nan 0.000 0.501 469 R N 5.635 125.827 120.500 -0.512 0.000 2.230 469 R HA 0.358 4.698 4.340 0.000 0.000 0.337 469 R C -0.915 175.087 176.300 -0.496 0.000 1.063 469 R CA -0.602 55.013 56.100 -0.808 0.000 0.935 469 R CB 0.838 30.143 30.300 -1.659 0.000 1.121 469 R HN 0.377 nan 8.270 nan 0.000 0.486 470 V N 3.221 123.000 119.914 -0.225 0.000 2.446 470 V HA 0.009 4.129 4.120 0.000 0.000 0.276 470 V C 0.353 176.505 176.094 0.098 0.000 1.030 470 V CA 0.233 62.497 62.300 -0.061 0.000 1.033 470 V CB 0.753 32.541 31.823 -0.057 0.000 0.993 470 V HN 0.620 nan 8.190 nan 0.000 0.477 471 E N 8.088 128.360 120.200 0.120 0.000 2.255 471 E HA 0.421 4.771 4.350 0.000 0.000 0.245 471 E C -2.197 174.477 176.600 0.123 0.000 0.909 471 E CA -2.312 54.226 56.400 0.230 0.000 0.747 471 E CB 1.934 31.834 29.700 0.333 0.000 1.215 471 E HN 0.282 nan 8.360 nan 0.000 0.424 472 P HA -0.021 nan 4.420 nan 0.000 0.222 472 P C 1.103 178.477 177.300 0.123 0.000 1.147 472 P CA 1.038 64.140 63.100 0.003 0.000 0.790 472 P CB 0.380 32.038 31.700 -0.070 0.000 0.780 473 G N 0.554 109.421 108.800 0.112 0.000 2.498 473 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 473 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 473 G C 1.143 176.111 174.900 0.113 0.000 1.119 473 G CA 0.422 45.578 45.100 0.094 0.000 0.766 473 G HN 0.454 nan 8.290 nan 0.000 0.552 474 I N -3.330 117.342 120.570 0.169 0.000 3.927 474 I HA 0.499 4.669 4.170 0.000 0.000 0.332 474 I C 0.314 176.656 176.117 0.374 0.000 1.485 474 I CA -1.158 60.265 61.300 0.205 0.000 1.131 474 I CB 0.005 38.091 38.000 0.143 0.000 1.092 474 I HN -0.135 nan 8.210 nan 0.000 0.410 475 F N 4.252 124.334 119.950 0.220 0.000 2.535 475 F HA 0.159 4.687 4.527 0.000 0.000 0.332 475 F C 1.275 177.226 175.800 0.251 0.000 1.208 475 F CA -0.630 57.530 58.000 0.266 0.000 1.330 475 F CB 0.613 39.714 39.000 0.169 0.000 1.167 475 F HN 0.423 nan 8.300 nan 0.000 0.597 476 E N 2.995 122.517 120.200 -1.129 0.000 2.425 476 E HA -0.093 4.258 4.350 0.000 0.000 0.258 476 E C -0.926 175.415 176.600 -0.431 0.000 1.151 476 E CA -0.631 55.222 56.400 -0.911 0.000 0.958 476 E CB 0.175 29.086 29.700 -1.315 0.000 0.968 476 E HN 0.643 nan 8.360 nan 0.000 0.451 477 W N 3.465 124.332 121.300 -0.721 0.000 2.469 477 W HA 0.106 4.766 4.660 0.000 0.000 0.321 477 W C -0.557 175.635 176.519 -0.545 0.000 1.415 477 W CA -1.112 55.727 57.345 -0.844 0.000 1.308 477 W CB -0.118 28.651 29.460 -1.152 0.000 1.368 477 W HN 0.528 nan 8.180 nan 0.000 0.546 478 M N 7.861 127.258 119.600 -0.338 0.000 3.596 478 M HA 0.014 4.494 4.480 0.000 0.000 0.219 478 M C 1.509 177.093 176.300 -1.194 0.000 1.471 478 M CA 0.234 54.898 55.300 -1.060 0.000 1.644 478 M CB 0.029 32.180 32.600 -0.748 0.000 1.083 478 M HN 0.446 nan 8.290 nan 0.000 0.579 479 K N 1.793 121.292 120.400 -1.501 0.000 1.977 479 K HA -0.111 4.209 4.320 0.000 0.000 0.218 479 K C 0.436 176.634 176.600 -0.670 0.000 1.051 479 K CA 1.083 56.644 56.287 -1.210 0.000 0.953 479 K CB -0.126 31.750 32.500 -1.040 0.000 0.727 479 K HN 0.577 nan 8.250 nan 0.000 0.445 480 W N 2.981 124.121 121.300 -0.268 0.000 2.391 480 W HA -0.030 4.630 4.660 0.000 0.000 0.339 480 W C -0.613 175.861 176.519 -0.074 0.000 1.252 480 W CA -0.235 57.026 57.345 -0.142 0.000 1.304 480 W CB -0.406 28.987 29.460 -0.111 0.000 1.179 480 W HN 0.160 nan 8.180 nan 0.000 0.567 481 E N 2.142 122.425 120.200 0.138 0.000 2.070 481 E HA 0.493 4.843 4.350 0.000 0.000 0.282 481 E C 0.044 176.741 176.600 0.163 0.000 1.104 481 E CA -0.085 56.373 56.400 0.095 0.000 0.876 481 E CB 0.480 30.214 29.700 0.057 0.000 1.055 481 E HN 0.481 nan 8.360 nan 0.000 0.401 482 A N 2.356 125.291 122.820 0.191 0.000 2.587 482 A HA 0.541 4.861 4.320 0.000 0.000 0.293 482 A C -0.313 177.359 177.584 0.145 0.000 1.087 482 A CA -0.958 51.198 52.037 0.198 0.000 0.692 482 A CB 1.301 20.492 19.000 0.320 0.000 1.291 482 A HN 0.543 nan 8.150 nan 0.000 0.407 483 S N 0.470 116.233 115.700 0.105 0.000 2.568 483 S HA 0.168 4.638 4.470 0.000 0.000 0.282 483 S C 0.894 175.547 174.600 0.088 0.000 1.338 483 S CA 0.348 58.593 58.200 0.075 0.000 1.045 483 S CB 0.856 64.085 63.200 0.048 0.000 0.873 483 S HN 0.830 nan 8.310 nan 0.000 0.516 484 K N 1.547 121.986 120.400 0.065 0.000 2.211 484 K HA -0.100 4.221 4.320 0.000 0.000 0.204 484 K C 1.721 178.347 176.600 0.044 0.000 1.047 484 K CA 1.230 57.555 56.287 0.063 0.000 0.935 484 K CB -0.572 31.955 32.500 0.045 0.000 0.728 484 K HN 0.838 nan 8.250 nan 0.000 0.452 485 A N 0.130 122.966 122.820 0.028 0.000 2.302 485 A HA 0.043 4.363 4.320 0.000 0.000 0.219 485 A C 1.501 179.080 177.584 -0.008 0.000 1.243 485 A CA 0.457 52.495 52.037 0.001 0.000 0.856 485 A CB -0.235 18.764 19.000 -0.001 0.000 0.893 485 A HN 0.249 nan 8.150 nan 0.000 0.491 486 T N 0.064 114.632 114.554 0.022 0.000 2.590 486 T HA 0.015 4.365 4.350 0.000 0.000 0.257 486 T C 0.823 175.494 174.700 -0.047 0.000 1.080 486 T CA 0.680 62.787 62.100 0.012 0.000 1.180 486 T CB -0.288 68.627 68.868 0.078 0.000 0.865 486 T HN 0.356 nan 8.240 nan 0.000 0.403 487 L N 2.489 123.689 121.223 -0.037 0.000 2.331 487 L HA 0.308 4.648 4.340 0.000 0.000 0.278 487 L C -0.217 176.411 176.870 -0.404 0.000 1.106 487 L CA -0.219 54.502 54.840 -0.198 0.000 0.824 487 L CB 0.780 42.776 42.059 -0.105 0.000 1.142 487 L HN 0.392 nan 8.230 nan 0.000 0.443 488 T N 0.547 114.799 114.554 -0.504 0.000 2.893 488 T HA 0.604 4.954 4.350 0.000 0.000 0.293 488 T C -0.637 173.691 174.700 -0.621 0.000 1.027 488 T CA -0.669 61.131 62.100 -0.499 0.000 0.988 488 T CB 1.261 69.981 68.868 -0.246 0.000 1.043 488 T HN 0.143 nan 8.240 nan 0.000 0.461 489 F N 0.652 120.539 119.950 -0.105 0.000 2.523 489 F HA 0.646 5.173 4.527 0.000 0.000 0.329 489 F C 0.176 175.912 175.800 -0.107 0.000 1.061 489 F CA -1.732 56.202 58.000 -0.109 0.000 0.967 489 F CB 0.709 39.633 39.000 -0.126 0.000 1.218 489 F HN 0.368 nan 8.300 nan 0.000 0.480 490 L N 1.410 122.688 121.223 0.091 0.000 2.490 490 L HA 0.158 4.498 4.340 0.000 0.000 0.274 490 L C 0.879 177.770 176.870 0.034 0.000 1.201 490 L CA 0.257 55.108 54.840 0.018 0.000 0.869 490 L CB 0.229 42.281 42.059 -0.011 0.000 1.123 490 L HN 0.831 nan 8.230 nan 0.000 0.484 491 T N 0.221 114.788 114.554 0.021 0.000 2.788 491 T HA 0.182 4.532 4.350 0.000 0.000 0.287 491 T C 1.308 176.013 174.700 0.009 0.000 1.007 491 T CA -0.761 61.351 62.100 0.020 0.000 1.005 491 T CB 0.587 69.466 68.868 0.019 0.000 1.012 491 T HN 0.335 nan 8.240 nan 0.000 0.530 492 L N 1.406 122.634 121.223 0.009 0.000 2.042 492 L HA -0.077 4.264 4.340 0.000 0.000 0.210 492 L C 2.989 179.876 176.870 0.027 0.000 1.076 492 L CA 2.104 56.951 54.840 0.011 0.000 0.749 492 L CB -1.178 40.891 42.059 0.017 0.000 0.893 492 L HN 0.969 nan 8.230 nan 0.000 0.432 493 E N -0.225 119.992 120.200 0.029 0.000 2.077 493 E HA -0.261 4.089 4.350 0.000 0.000 0.193 493 E C 1.822 178.451 176.600 0.049 0.000 0.989 493 E CA 1.567 57.989 56.400 0.036 0.000 0.800 493 E CB -0.479 29.238 29.700 0.029 0.000 0.746 493 E HN 0.599 nan 8.360 nan 0.000 0.452 494 E N 0.868 121.095 120.200 0.045 0.000 2.085 494 E HA -0.126 4.224 4.350 0.000 0.000 0.194 494 E C 2.423 179.081 176.600 0.097 0.000 0.994 494 E CA 1.227 57.663 56.400 0.060 0.000 0.801 494 E CB -0.133 29.590 29.700 0.039 0.000 0.743 494 E HN 0.279 nan 8.360 nan 0.000 0.453 495 L N 0.811 122.078 121.223 0.073 0.000 2.083 495 L HA -0.190 4.150 4.340 0.000 0.000 0.209 495 L C 2.553 179.573 176.870 0.250 0.000 1.083 495 L CA 0.940 55.848 54.840 0.113 0.000 0.752 495 L CB -0.275 41.746 42.059 -0.063 0.000 0.899 495 L HN 0.028 nan 8.230 nan 0.000 0.433 496 K N 0.378 120.863 120.400 0.142 0.000 2.057 496 K HA -0.176 4.144 4.320 0.000 0.000 0.206 496 K C 1.914 178.577 176.600 0.105 0.000 1.050 496 K CA 1.383 57.741 56.287 0.119 0.000 0.935 496 K CB -0.112 32.431 32.500 0.070 0.000 0.715 496 K HN 0.415 nan 8.250 nan 0.000 0.439 497 E N 0.012 120.271 120.200 0.098 0.000 2.160 497 E HA -0.150 4.200 4.350 0.000 0.000 0.195 497 E C 1.233 177.890 176.600 0.094 0.000 0.991 497 E CA 1.081 57.530 56.400 0.082 0.000 0.810 497 E CB -0.010 29.735 29.700 0.075 0.000 0.742 497 E HN 0.234 nan 8.360 nan 0.000 0.466 498 A N 0.881 123.797 122.820 0.160 0.000 2.415 498 A HA 0.117 4.437 4.320 0.000 0.000 0.248 498 A C 0.577 178.156 177.584 -0.009 0.000 1.299 498 A CA 0.125 52.258 52.037 0.160 0.000 0.899 498 A CB -0.145 19.053 19.000 0.331 0.000 0.997 498 A HN 0.271 nan 8.150 nan 0.000 0.506 499 N N -2.142 116.544 118.700 -0.023 0.000 2.882 499 N HA -0.169 4.572 4.740 0.000 0.000 0.249 499 N C -0.969 174.372 175.510 -0.282 0.000 1.079 499 N CA 0.615 53.575 53.050 -0.151 0.000 0.800 499 N CB -2.369 36.000 38.487 -0.197 0.000 1.124 499 N HN 0.361 nan 8.380 nan 0.000 0.557 500 F N 0.673 120.611 119.950 -0.020 0.000 2.404 500 F HA 0.359 4.886 4.527 0.000 0.000 0.345 500 F C 1.381 177.162 175.800 -0.032 0.000 1.110 500 F CA -0.856 57.123 58.000 -0.036 0.000 1.130 500 F CB 0.846 39.828 39.000 -0.031 0.000 1.129 500 F HN -0.007 nan 8.300 nan 0.000 0.500 501 N N 3.518 122.288 118.700 0.116 0.000 3.245 501 N HA 0.121 4.861 4.740 0.000 0.000 0.296 501 N C -0.821 174.714 175.510 0.041 0.000 1.254 501 N CA -0.290 52.791 53.050 0.052 0.000 1.190 501 N CB -0.269 38.224 38.487 0.010 0.000 1.460 501 N HN 0.387 nan 8.380 nan 0.000 0.538 502 V N -0.907 119.040 119.914 0.054 0.000 2.834 502 V HA 0.351 4.472 4.120 0.000 0.000 0.301 502 V C 0.510 176.598 176.094 -0.010 0.000 1.066 502 V CA -0.899 61.404 62.300 0.005 0.000 1.052 502 V CB 1.260 33.086 31.823 0.004 0.000 1.021 502 V HN 0.214 nan 8.190 nan 0.000 0.480 503 D N 2.499 122.874 120.400 -0.041 0.000 2.393 503 D HA 0.302 4.942 4.640 0.000 0.000 0.232 503 D C 0.915 177.240 176.300 0.042 0.000 1.192 503 D CA -0.020 53.969 54.000 -0.017 0.000 0.882 503 D CB 0.951 41.708 40.800 -0.071 0.000 1.038 503 D HN 0.642 nan 8.370 nan 0.000 0.499 504 L N 2.154 123.400 121.223 0.038 0.000 2.376 504 L HA -0.003 4.337 4.340 0.000 0.000 0.219 504 L C 1.304 178.206 176.870 0.052 0.000 1.133 504 L CA 0.632 55.498 54.840 0.043 0.000 0.816 504 L CB 0.070 42.147 42.059 0.029 0.000 0.933 504 L HN 0.252 nan 8.230 nan 0.000 0.449 505 D N -1.215 119.221 120.400 0.061 0.000 2.339 505 D HA -0.035 4.605 4.640 0.000 0.000 0.217 505 D C 0.225 176.576 176.300 0.086 0.000 1.050 505 D CA 0.089 54.122 54.000 0.055 0.000 0.856 505 D CB 0.317 41.142 40.800 0.042 0.000 0.922 505 D HN 0.172 nan 8.370 nan 0.000 0.518 506 Y N 3.695 123.981 120.300 -0.022 0.000 2.377 506 Y HA 0.053 4.603 4.550 0.000 0.000 0.330 506 Y C 0.428 176.326 175.900 -0.003 0.000 1.108 506 Y CA -0.751 57.338 58.100 -0.019 0.000 1.308 506 Y CB 0.481 38.913 38.460 -0.047 0.000 1.216 506 Y HN -0.168 nan 8.280 nan 0.000 0.518 507 R N 7.731 127.872 120.500 -0.599 0.000 2.215 507 R HA 0.398 4.738 4.340 0.000 0.000 0.337 507 R C -3.026 172.789 176.300 -0.807 0.000 1.010 507 R CA -1.972 53.825 56.100 -0.504 0.000 0.871 507 R CB 0.381 30.526 30.300 -0.258 0.000 1.134 507 R HN 0.460 nan 8.270 nan 0.000 0.477 508 P HA 0.013 nan 4.420 nan 0.000 0.268 508 P C 0.479 177.686 177.300 -0.154 0.000 1.208 508 P CA -0.029 62.905 63.100 -0.276 0.000 0.777 508 P CB 0.769 32.465 31.700 -0.008 0.000 0.875 509 A N 2.487 125.291 122.820 -0.028 0.000 1.930 509 A HA -0.061 4.259 4.320 0.000 0.000 0.217 509 A C 0.962 178.536 177.584 -0.015 0.000 1.175 509 A CA 1.278 53.305 52.037 -0.017 0.000 0.627 509 A CB -0.611 18.399 19.000 0.016 0.000 0.815 509 A HN 0.494 nan 8.150 nan 0.000 0.443 510 L N 0.202 121.430 121.223 0.009 0.000 2.372 510 L HA 0.499 4.839 4.340 0.000 0.000 0.273 510 L C -2.832 174.043 176.870 0.008 0.000 0.989 510 L CA -2.344 52.501 54.840 0.008 0.000 0.841 510 L CB 1.895 43.969 42.059 0.025 0.000 1.225 510 L HN -0.129 nan 8.230 nan 0.000 0.414 511 P HA 0.101 nan 4.420 nan 0.000 0.267 511 P C 0.084 177.385 177.300 0.003 0.000 1.200 511 P CA -0.119 62.977 63.100 -0.006 0.000 0.772 511 P CB 0.438 32.133 31.700 -0.009 0.000 0.855 512 R N 1.921 122.417 120.500 -0.007 0.000 2.152 512 R HA -0.131 4.209 4.340 0.000 0.000 0.232 512 R C 1.507 177.839 176.300 0.053 0.000 1.117 512 R CA 1.972 58.068 56.100 -0.006 0.000 0.981 512 R CB -1.655 28.625 30.300 -0.033 0.000 0.870 512 R HN 0.573 nan 8.270 nan 0.000 0.451 513 C N -0.412 118.913 119.300 0.042 0.000 2.522 513 C HA 0.296 4.756 4.460 0.000 0.000 0.271 513 C C 1.858 176.873 174.990 0.041 0.000 1.425 513 C CA -0.139 58.906 59.018 0.045 0.000 1.751 513 C CB -0.555 27.202 27.740 0.030 0.000 1.775 513 C HN 0.421 nan 8.230 nan 0.000 0.557 514 S N 0.579 116.302 115.700 0.038 0.000 2.575 514 S HA 0.290 4.760 4.470 0.000 0.000 0.215 514 S C 0.520 175.154 174.600 0.056 0.000 0.966 514 S CA -0.171 58.050 58.200 0.036 0.000 0.911 514 S CB -0.269 62.945 63.200 0.023 0.000 0.780 514 S HN 0.653 nan 8.310 nan 0.000 0.514 515 L N 3.504 124.775 121.223 0.080 0.000 2.500 515 L HA 0.208 4.548 4.340 0.000 0.000 0.272 515 L C 0.231 177.162 176.870 0.102 0.000 1.149 515 L CA -0.009 54.904 54.840 0.122 0.000 0.897 515 L CB 0.238 42.400 42.059 0.171 0.000 1.178 515 L HN 0.340 nan 8.230 nan 0.000 0.473 516 M N 4.701 124.353 119.600 0.086 0.000 2.063 516 M HA 0.347 4.827 4.480 0.000 0.000 0.348 516 M C -1.924 174.388 176.300 0.019 0.000 1.180 516 M CA -1.674 53.657 55.300 0.051 0.000 1.059 516 M CB 1.117 33.741 32.600 0.040 0.000 1.544 516 M HN 0.148 nan 8.290 nan 0.000 0.447 517 P HA -0.040 nan 4.420 nan 0.000 0.226 517 P C 0.355 177.583 177.300 -0.120 0.000 1.153 517 P CA 0.912 63.956 63.100 -0.093 0.000 0.777 517 P CB 0.070 31.778 31.700 0.014 0.000 0.794 518 A N 0.829 123.626 122.820 -0.039 0.000 3.015 518 A HA 0.239 4.559 4.320 0.000 0.000 0.293 518 A C 0.048 177.636 177.584 0.007 0.000 1.572 518 A CA -0.311 51.714 52.037 -0.020 0.000 1.274 518 A CB -0.977 18.027 19.000 0.007 0.000 1.156 518 A HN 0.059 nan 8.150 nan 0.000 0.562 519 E N 1.669 121.873 120.200 0.007 0.000 2.145 519 E HA 0.432 4.782 4.350 0.000 0.000 0.270 519 E C 0.178 176.956 176.600 0.296 0.000 0.906 519 E CA -0.385 56.091 56.400 0.127 0.000 0.761 519 E CB 1.060 30.859 29.700 0.165 0.000 1.116 519 E HN 0.637 nan 8.360 nan 0.000 0.408 520 S N 3.129 118.964 115.700 0.226 0.000 2.655 520 S HA 0.042 4.512 4.470 0.000 0.000 0.265 520 S C 0.931 175.639 174.600 0.181 0.000 1.240 520 S CA -0.548 57.812 58.200 0.268 0.000 0.986 520 S CB 0.578 63.854 63.200 0.128 0.000 0.985 520 S HN 0.692 nan 8.310 nan 0.000 0.562 521 Y N 1.235 121.509 120.300 -0.043 0.000 2.128 521 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 521 Y C 1.705 177.347 175.900 -0.431 0.000 1.154 521 Y CA 2.391 60.133 58.100 -0.596 0.000 1.149 521 Y CB -0.719 37.471 38.460 -0.450 0.000 0.976 521 Y HN 0.700 nan 8.280 nan 0.000 0.505 522 D N -0.159 120.058 120.400 -0.306 0.000 2.144 522 D HA -0.188 4.452 4.640 0.000 0.000 0.199 522 D C 2.083 178.193 176.300 -0.317 0.000 0.984 522 D CA 1.545 55.339 54.000 -0.343 0.000 0.834 522 D CB -0.417 40.302 40.800 -0.134 0.000 0.955 522 D HN 0.555 nan 8.370 nan 0.000 0.465 523 Q N -0.602 119.080 119.800 -0.197 0.000 2.084 523 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 523 Q C 2.081 177.969 176.000 -0.186 0.000 0.978 523 Q CA 1.007 56.726 55.803 -0.139 0.000 0.844 523 Q CB -0.219 28.497 28.738 -0.037 0.000 0.898 523 Q HN 0.374 nan 8.270 nan 0.000 0.426 524 Y N 1.206 121.271 120.300 -0.392 0.000 2.114 524 Y HA -0.251 4.300 4.550 0.000 0.000 0.284 524 Y C 2.120 177.740 175.900 -0.467 0.000 1.143 524 Y CA 1.614 59.452 58.100 -0.437 0.000 1.135 524 Y CB -0.477 37.537 38.460 -0.743 0.000 0.980 524 Y HN 0.015 nan 8.280 nan 0.000 0.499 525 V N -1.136 118.273 119.914 -0.843 0.000 2.407 525 V HA -0.185 3.935 4.120 0.000 0.000 0.248 525 V C 2.144 177.914 176.094 -0.540 0.000 1.055 525 V CA 2.158 63.965 62.300 -0.822 0.000 1.049 525 V CB -1.013 30.281 31.823 -0.882 0.000 0.662 525 V HN 0.369 nan 8.190 nan 0.000 0.455 526 E N 2.060 122.011 120.200 -0.415 0.000 2.047 526 E HA -0.219 4.131 4.350 0.000 0.000 0.191 526 E C 2.363 178.810 176.600 -0.254 0.000 0.987 526 E CA 2.133 58.364 56.400 -0.281 0.000 0.799 526 E CB -0.463 29.113 29.700 -0.207 0.000 0.752 526 E HN 0.812 nan 8.360 nan 0.000 0.449 527 R N -0.417 119.931 120.500 -0.254 0.000 2.096 527 R HA -0.078 4.262 4.340 0.000 0.000 0.235 527 R C 2.313 178.478 176.300 -0.225 0.000 1.127 527 R CA 1.659 57.646 56.100 -0.189 0.000 0.968 527 R CB -1.147 29.085 30.300 -0.113 0.000 0.861 527 R HN 0.206 nan 8.270 nan 0.000 0.440 528 C N 0.858 119.936 119.300 -0.370 0.000 2.429 528 C HA 0.063 4.523 4.460 0.000 0.000 0.277 528 C C 3.154 177.987 174.990 -0.261 0.000 1.262 528 C CA 0.862 59.674 59.018 -0.344 0.000 1.733 528 C CB -1.010 26.412 27.740 -0.529 0.000 2.010 528 C HN 0.763 nan 8.230 nan 0.000 0.483 529 A N 0.418 123.075 122.820 -0.272 0.000 1.877 529 A HA -0.106 4.214 4.320 0.000 0.000 0.216 529 A C 2.296 179.776 177.584 -0.173 0.000 1.186 529 A CA 2.229 54.135 52.037 -0.218 0.000 0.620 529 A CB -0.850 18.023 19.000 -0.211 0.000 0.822 529 A HN 0.352 nan 8.150 nan 0.000 0.443 530 V N 0.169 119.990 119.914 -0.155 0.000 2.287 530 V HA -0.267 3.853 4.120 0.000 0.000 0.248 530 V C 2.817 178.848 176.094 -0.106 0.000 1.053 530 V CA 2.463 64.693 62.300 -0.116 0.000 1.027 530 V CB -1.004 30.760 31.823 -0.098 0.000 0.646 530 V HN 0.575 nan 8.190 nan 0.000 0.447 531 S N -0.481 115.153 115.700 -0.110 0.000 2.359 531 S HA -0.200 4.270 4.470 0.000 0.000 0.224 531 S C 1.980 176.502 174.600 -0.129 0.000 1.035 531 S CA 1.663 59.810 58.200 -0.089 0.000 1.018 531 S CB -0.358 62.802 63.200 -0.067 0.000 0.876 531 S HN 0.379 nan 8.310 nan 0.000 0.448 532 M N 1.220 120.717 119.600 -0.172 0.000 2.175 532 M HA -0.001 4.479 4.480 0.000 0.000 0.264 532 M C 2.475 178.653 176.300 -0.204 0.000 1.063 532 M CA 1.303 56.468 55.300 -0.225 0.000 1.119 532 M CB -2.172 30.273 32.600 -0.257 0.000 1.377 532 M HN 0.434 nan 8.290 nan 0.000 0.415 533 G N 0.404 109.111 108.800 -0.157 0.000 2.529 533 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 533 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 533 G C 1.484 176.337 174.900 -0.079 0.000 1.177 533 G CA 0.767 45.801 45.100 -0.109 0.000 0.773 533 G HN 0.552 nan 8.290 nan 0.000 0.573 534 Q N -0.133 119.625 119.800 -0.070 0.000 2.079 534 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 534 Q C 2.726 178.707 176.000 -0.031 0.000 0.974 534 Q CA 0.916 56.699 55.803 -0.032 0.000 0.840 534 Q CB -0.195 28.534 28.738 -0.015 0.000 0.898 534 Q HN 0.545 nan 8.270 nan 0.000 0.430 535 I N 1.515 122.008 120.570 -0.128 0.000 2.208 535 I HA -0.280 3.890 4.170 0.000 0.000 0.245 535 I C 2.423 178.416 176.117 -0.208 0.000 1.097 535 I CA 1.294 62.404 61.300 -0.316 0.000 1.363 535 I CB -0.398 37.199 38.000 -0.671 0.000 1.051 535 I HN 0.272 nan 8.210 nan 0.000 0.413 536 I N -2.063 118.423 120.570 -0.140 0.000 3.291 536 I HA -0.044 4.126 4.170 0.000 0.000 0.279 536 I C 1.334 177.483 176.117 0.054 0.000 1.294 536 I CA 1.255 62.542 61.300 -0.021 0.000 1.428 536 I CB -0.440 37.560 38.000 0.000 0.000 1.070 536 I HN 0.108 nan 8.210 nan 0.000 0.478 537 N N 0.754 119.476 118.700 0.037 0.000 2.299 537 N HA 0.020 4.760 4.740 0.000 0.000 0.187 537 N C 1.455 177.017 175.510 0.086 0.000 1.099 537 N CA 0.701 53.785 53.050 0.057 0.000 0.867 537 N CB 0.168 38.675 38.487 0.035 0.000 0.974 537 N HN 0.282 nan 8.380 nan 0.000 0.477 538 T N -0.418 114.213 114.554 0.128 0.000 2.746 538 T HA -0.056 4.294 4.350 0.000 0.000 0.267 538 T C 0.610 175.408 174.700 0.163 0.000 1.039 538 T CA 0.912 63.131 62.100 0.198 0.000 1.142 538 T CB -0.218 68.883 68.868 0.388 0.000 0.866 538 T HN 0.339 nan 8.240 nan 0.000 0.444 539 C N 1.691 121.082 119.300 0.151 0.000 2.781 539 C HA 0.424 4.884 4.460 0.000 0.000 0.348 539 C C -2.097 172.953 174.990 0.100 0.000 1.051 539 C CA -1.774 57.311 59.018 0.112 0.000 1.347 539 C CB 1.337 29.141 27.740 0.108 0.000 1.846 539 C HN 0.213 nan 8.230 nan 0.000 0.473 540 P HA 0.002 nan 4.420 nan 0.000 0.240 540 P C 1.132 178.463 177.300 0.052 0.000 1.190 540 P CA 1.185 64.328 63.100 0.072 0.000 0.781 540 P CB 0.339 32.074 31.700 0.058 0.000 0.931 541 Q N -0.048 119.780 119.800 0.046 0.000 2.408 541 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 541 Q C -0.092 175.927 176.000 0.032 0.000 0.919 541 Q CA 0.524 56.346 55.803 0.031 0.000 0.932 541 Q CB -0.351 28.403 28.738 0.027 0.000 1.058 541 Q HN 0.348 nan 8.270 nan 0.000 0.517 542 D N 0.587 121.017 120.400 0.050 0.000 2.414 542 D HA 0.055 4.695 4.640 0.000 0.000 0.242 542 D C 0.247 176.574 176.300 0.046 0.000 1.129 542 D CA 0.520 54.553 54.000 0.055 0.000 0.885 542 D CB 0.626 41.474 40.800 0.080 0.000 1.198 542 D HN -0.066 nan 8.370 nan 0.000 0.437 543 M N 1.419 121.043 119.600 0.039 0.000 2.785 543 M HA 0.305 4.785 4.480 0.000 0.000 0.374 543 M C 0.463 176.790 176.300 0.046 0.000 1.221 543 M CA -0.204 55.112 55.300 0.027 0.000 0.912 543 M CB 1.258 33.863 32.600 0.009 0.000 1.355 543 M HN 0.436 nan 8.290 nan 0.000 0.513 544 G N 0.068 108.911 108.800 0.071 0.000 3.212 544 G HA2 0.766 4.726 3.960 0.000 0.000 0.188 544 G HA3 0.766 4.726 3.960 0.000 0.000 0.188 544 G C -0.872 174.109 174.900 0.136 0.000 1.254 544 G CA -0.613 44.542 45.100 0.092 0.000 0.957 544 G HN 0.161 nan 8.290 nan 0.000 0.596 545 I N 0.745 121.404 120.570 0.149 0.000 2.378 545 I HA 0.314 4.484 4.170 0.000 0.000 0.291 545 I C -0.331 175.893 176.117 0.177 0.000 0.992 545 I CA -0.352 61.070 61.300 0.203 0.000 1.154 545 I CB 2.206 40.331 38.000 0.209 0.000 1.315 545 I HN 0.153 nan 8.210 nan 0.000 0.448 546 T N 6.986 121.663 114.554 0.205 0.000 2.744 546 T HA 0.403 4.753 4.350 0.000 0.000 0.291 546 T C -0.205 174.610 174.700 0.191 0.000 0.957 546 T CA -0.458 61.766 62.100 0.207 0.000 1.002 546 T CB 0.746 69.745 68.868 0.218 0.000 0.919 546 T HN 0.089 nan 8.240 nan 0.000 0.468 547 L N 4.616 125.947 121.223 0.179 0.000 2.319 547 L HA 0.385 4.725 4.340 0.000 0.000 0.280 547 L C -0.024 176.949 176.870 0.172 0.000 1.099 547 L CA -0.161 54.764 54.840 0.142 0.000 0.828 547 L CB 0.516 42.632 42.059 0.094 0.000 1.150 547 L HN 0.567 nan 8.230 nan 0.000 0.442 548 I N 5.496 126.137 120.570 0.118 0.000 2.428 548 I HA 0.230 4.400 4.170 0.000 0.000 0.279 548 I C -0.396 175.768 176.117 0.078 0.000 1.040 548 I CA -0.446 60.915 61.300 0.101 0.000 1.171 548 I CB 1.263 39.284 38.000 0.034 0.000 1.312 548 I HN 0.107 nan 8.210 nan 0.000 0.470 549 V N 5.516 125.477 119.914 0.078 0.000 2.364 549 V HA 0.516 4.636 4.120 0.000 0.000 0.272 549 V C 0.470 176.578 176.094 0.023 0.000 1.036 549 V CA 0.194 62.521 62.300 0.045 0.000 0.880 549 V CB 1.137 32.985 31.823 0.042 0.000 0.991 549 V HN 0.902 nan 8.190 nan 0.000 0.460 550 S N 3.030 118.722 115.700 -0.012 0.000 3.497 550 S HA 0.538 5.008 4.470 0.000 0.000 0.319 550 S C -1.106 173.386 174.600 -0.180 0.000 1.195 550 S CA -0.606 57.552 58.200 -0.070 0.000 1.118 550 S CB 1.244 64.503 63.200 0.099 0.000 1.495 550 S HN 0.774 nan 8.310 nan 0.000 0.655 551 H N 0.925 120.111 119.070 0.193 0.000 2.651 551 H HA 0.371 4.927 4.556 0.000 0.000 0.353 551 H C 1.349 176.740 175.328 0.104 0.000 1.178 551 H CA 0.201 56.369 56.048 0.200 0.000 1.224 551 H CB 1.482 31.357 29.762 0.188 0.000 1.702 551 H HN 0.677 nan 8.280 nan 0.000 0.550 552 S N 0.860 116.654 115.700 0.157 0.000 2.380 552 S HA -0.261 4.209 4.470 0.000 0.000 0.229 552 S C 2.124 176.790 174.600 0.109 0.000 1.043 552 S CA 1.912 60.148 58.200 0.059 0.000 1.038 552 S CB -0.656 62.542 63.200 -0.002 0.000 0.872 552 S HN 0.701 nan 8.310 nan 0.000 0.456 553 S N 2.690 118.511 115.700 0.202 0.000 2.419 553 S HA 0.071 4.542 4.470 0.000 0.000 0.235 553 S C 2.048 176.905 174.600 0.428 0.000 1.019 553 S CA 0.916 59.320 58.200 0.341 0.000 0.982 553 S CB -1.020 62.501 63.200 0.533 0.000 0.789 553 S HN 0.916 nan 8.310 nan 0.000 0.490 554 A N 1.410 124.433 122.820 0.340 0.000 2.019 554 A HA 0.140 4.460 4.320 0.000 0.000 0.219 554 A C 2.098 179.769 177.584 0.146 0.000 1.164 554 A CA 1.184 53.364 52.037 0.238 0.000 0.644 554 A CB -0.756 18.365 19.000 0.201 0.000 0.805 554 A HN 0.486 nan 8.150 nan 0.000 0.449 555 L N -0.558 120.743 121.223 0.129 0.000 2.127 555 L HA -0.169 4.172 4.340 0.000 0.000 0.211 555 L C 1.997 178.922 176.870 0.092 0.000 1.089 555 L CA 2.269 57.158 54.840 0.083 0.000 0.757 555 L CB -0.391 41.699 42.059 0.052 0.000 0.899 555 L HN 0.512 nan 8.230 nan 0.000 0.434 556 D N -2.123 118.374 120.400 0.161 0.000 2.338 556 D HA -0.069 4.571 4.640 0.000 0.000 0.224 556 D C 2.234 178.631 176.300 0.163 0.000 0.967 556 D CA 0.903 55.022 54.000 0.197 0.000 0.896 556 D CB 0.191 41.187 40.800 0.326 0.000 1.028 556 D HN 0.219 nan 8.370 nan 0.000 0.493 557 S N -1.111 114.709 115.700 0.201 0.000 2.461 557 S HA -0.068 4.402 4.470 0.000 0.000 0.228 557 S C 1.833 176.358 174.600 -0.126 0.000 1.005 557 S CA 0.443 58.626 58.200 -0.028 0.000 0.942 557 S CB -0.403 62.721 63.200 -0.126 0.000 0.776 557 S HN 0.363 nan 8.310 nan 0.000 0.514 558 C N 2.059 121.323 119.300 -0.060 0.000 2.791 558 C HA 0.340 4.800 4.460 0.000 0.000 0.270 558 C C 2.662 177.564 174.990 -0.146 0.000 1.257 558 C CA 0.396 59.345 59.018 -0.115 0.000 1.699 558 C CB -0.985 26.711 27.740 -0.073 0.000 1.904 558 C HN 0.880 nan 8.230 nan 0.000 0.603 559 T N -2.347 112.146 114.554 -0.103 0.000 2.999 559 T HA 0.080 4.430 4.350 0.000 0.000 0.247 559 T C 1.830 176.458 174.700 -0.120 0.000 1.012 559 T CA 0.088 62.114 62.100 -0.123 0.000 1.048 559 T CB -0.231 68.606 68.868 -0.051 0.000 1.020 559 T HN 0.347 nan 8.240 nan 0.000 0.478 560 R N 1.855 122.308 120.500 -0.080 0.000 2.081 560 R HA 0.034 4.374 4.340 0.000 0.000 0.235 560 R C -0.669 175.568 176.300 -0.104 0.000 1.131 560 R CA 1.729 57.789 56.100 -0.067 0.000 0.960 560 R CB -1.290 28.988 30.300 -0.036 0.000 0.856 560 R HN 0.394 nan 8.270 nan 0.000 0.436 561 P HA -0.139 nan 4.420 nan 0.000 0.215 561 P C 1.048 178.237 177.300 -0.185 0.000 1.157 561 P CA 0.943 63.946 63.100 -0.162 0.000 0.863 561 P CB 0.016 31.600 31.700 -0.195 0.000 0.787 562 L N -1.223 119.828 121.223 -0.288 0.000 2.043 562 L HA -0.170 4.170 4.340 0.000 0.000 0.212 562 L C 2.182 178.942 176.870 -0.183 0.000 1.075 562 L CA 1.797 56.362 54.840 -0.457 0.000 0.752 562 L CB -1.590 40.012 42.059 -0.761 0.000 0.891 562 L HN -0.034 nan 8.230 nan 0.000 0.432 563 L N -0.927 120.243 121.223 -0.089 0.000 2.599 563 L HA 0.162 4.502 4.340 0.000 0.000 0.230 563 L C 1.366 178.245 176.870 0.015 0.000 1.141 563 L CA 0.443 55.291 54.840 0.014 0.000 0.877 563 L CB -0.787 41.276 42.059 0.008 0.000 1.009 563 L HN 0.494 nan 8.230 nan 0.000 0.447 564 G N 1.003 109.795 108.800 -0.013 0.000 2.249 564 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 564 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 564 G C -0.016 174.874 174.900 -0.017 0.000 1.036 564 G CA 0.085 45.179 45.100 -0.011 0.000 0.824 564 G HN 0.274 nan 8.290 nan 0.000 0.504 565 L N 0.094 121.300 121.223 -0.028 0.000 2.325 565 L HA 0.528 4.868 4.340 0.000 0.000 0.278 565 L C -1.696 175.152 176.870 -0.037 0.000 1.023 565 L CA -2.440 52.387 54.840 -0.022 0.000 0.811 565 L CB 1.774 43.828 42.059 -0.009 0.000 1.249 565 L HN -0.080 nan 8.230 nan 0.000 0.431 566 P HA 0.243 nan 4.420 nan 0.000 0.274 566 P C -2.576 174.702 177.300 -0.036 0.000 1.246 566 P CA -1.296 61.779 63.100 -0.041 0.000 0.795 566 P CB -0.247 31.438 31.700 -0.025 0.000 1.006 567 P HA 0.108 nan 4.420 nan 0.000 0.269 567 P C -0.184 177.153 177.300 0.062 0.000 1.209 567 P CA 0.159 63.236 63.100 -0.037 0.000 0.776 567 P CB 0.404 32.029 31.700 -0.126 0.000 0.876 568 R N 1.756 122.331 120.500 0.125 0.000 2.643 568 R HA 0.107 4.447 4.340 0.000 0.000 0.270 568 R C 0.259 176.636 176.300 0.128 0.000 1.061 568 R CA -0.276 55.909 56.100 0.141 0.000 1.107 568 R CB -0.000 30.424 30.300 0.207 0.000 0.999 568 R HN 0.514 nan 8.270 nan 0.000 0.460 569 E N 0.501 120.732 120.200 0.051 0.000 2.481 569 E HA -0.149 4.201 4.350 0.000 0.000 0.263 569 E C 0.801 177.295 176.600 -0.177 0.000 0.992 569 E CA -0.253 56.130 56.400 -0.030 0.000 0.938 569 E CB 0.450 30.142 29.700 -0.013 0.000 0.933 569 E HN 0.573 nan 8.360 nan 0.000 0.453 570 C N 3.333 122.369 119.300 -0.439 0.000 2.413 570 C HA -0.115 4.345 4.460 0.000 0.000 0.277 570 C C 2.405 177.272 174.990 -0.206 0.000 1.265 570 C CA 1.388 59.937 59.018 -0.782 0.000 1.752 570 C CB -1.414 25.879 27.740 -0.745 0.000 1.998 570 C HN 0.934 nan 8.230 nan 0.000 0.489 571 G N -0.432 108.313 108.800 -0.091 0.000 2.404 571 G HA2 -0.240 3.721 3.960 0.000 0.000 0.215 571 G HA3 -0.240 3.721 3.960 0.000 0.000 0.215 571 G C 1.326 176.235 174.900 0.015 0.000 1.174 571 G CA 1.300 46.395 45.100 -0.009 0.000 0.780 571 G HN 0.623 nan 8.290 nan 0.000 0.537 572 D N -0.323 120.087 120.400 0.017 0.000 2.123 572 D HA -0.161 4.479 4.640 0.000 0.000 0.196 572 D C 2.033 178.379 176.300 0.077 0.000 0.992 572 D CA 0.844 54.868 54.000 0.039 0.000 0.833 572 D CB -0.318 40.508 40.800 0.042 0.000 0.954 572 D HN 0.228 nan 8.370 nan 0.000 0.455 573 F N 0.915 120.836 119.950 -0.050 0.000 2.095 573 F HA -0.120 4.407 4.527 0.000 0.000 0.298 573 F C 2.105 177.925 175.800 0.033 0.000 1.104 573 F CA 1.958 59.960 58.000 0.003 0.000 1.232 573 F CB -0.595 38.402 39.000 -0.005 0.000 0.987 573 F HN 0.015 nan 8.300 nan 0.000 0.475 574 A N 0.641 123.458 122.820 -0.005 0.000 1.933 574 A HA -0.227 4.093 4.320 0.000 0.000 0.218 574 A C 2.231 179.751 177.584 -0.107 0.000 1.175 574 A CA 1.641 53.637 52.037 -0.068 0.000 0.628 574 A CB -1.048 18.019 19.000 0.111 0.000 0.814 574 A HN 0.734 nan 8.150 nan 0.000 0.444 575 Q N -0.639 119.122 119.800 -0.064 0.000 2.123 575 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 575 Q C 1.905 177.857 176.000 -0.080 0.000 0.966 575 Q CA 1.341 57.111 55.803 -0.054 0.000 0.845 575 Q CB -0.454 28.269 28.738 -0.026 0.000 0.907 575 Q HN 0.510 nan 8.270 nan 0.000 0.439 576 L N 1.400 122.561 121.223 -0.104 0.000 2.017 576 L HA -0.154 4.186 4.340 0.000 0.000 0.208 576 L C 2.573 179.353 176.870 -0.151 0.000 1.073 576 L CA 1.487 56.264 54.840 -0.107 0.000 0.745 576 L CB -0.315 41.694 42.059 -0.083 0.000 0.894 576 L HN 0.347 nan 8.230 nan 0.000 0.432 577 V N -3.764 115.987 119.914 -0.273 0.000 2.951 577 V HA -0.078 4.042 4.120 0.000 0.000 0.255 577 V C 2.404 178.408 176.094 -0.150 0.000 1.088 577 V CA 0.806 62.949 62.300 -0.261 0.000 1.109 577 V CB -0.684 30.852 31.823 -0.478 0.000 0.724 577 V HN 0.313 nan 8.190 nan 0.000 0.471 578 R N 1.759 122.182 120.500 -0.128 0.000 2.139 578 R HA -0.166 4.174 4.340 0.000 0.000 0.243 578 R C 2.030 178.293 176.300 -0.061 0.000 1.145 578 R CA 2.023 58.078 56.100 -0.074 0.000 0.976 578 R CB -0.139 30.126 30.300 -0.059 0.000 0.866 578 R HN 0.752 nan 8.270 nan 0.000 0.449 579 K N -0.129 120.232 120.400 -0.066 0.000 2.387 579 K HA 0.119 4.439 4.320 0.000 0.000 0.198 579 K C -0.040 176.525 176.600 -0.058 0.000 1.022 579 K CA 0.345 56.599 56.287 -0.055 0.000 1.128 579 K CB 0.087 32.559 32.500 -0.047 0.000 0.853 579 K HN 0.016 nan 8.250 nan 0.000 0.523 580 I N 4.275 124.807 120.570 -0.064 0.000 2.452 580 I HA 0.177 4.347 4.170 0.000 0.000 0.287 580 I C -1.809 174.260 176.117 -0.080 0.000 1.079 580 I CA -2.101 59.159 61.300 -0.066 0.000 1.387 580 I CB 0.579 38.542 38.000 -0.062 0.000 1.404 580 I HN 0.181 nan 8.210 nan 0.000 0.522 581 P HA 0.224 nan 4.420 nan 0.000 0.281 581 P C -0.658 176.573 177.300 -0.115 0.000 1.281 581 P CA -0.614 62.429 63.100 -0.096 0.000 0.811 581 P CB 0.703 32.347 31.700 -0.093 0.000 1.154 582 S N 0.842 116.475 115.700 -0.111 0.000 2.552 582 S HA 0.053 4.523 4.470 0.000 0.000 0.289 582 S C 1.009 175.553 174.600 -0.093 0.000 1.304 582 S CA -0.142 57.991 58.200 -0.111 0.000 1.063 582 S CB -0.593 62.578 63.200 -0.047 0.000 0.848 582 S HN 0.516 nan 8.310 nan 0.000 0.499 583 L N 0.068 121.232 121.223 -0.098 0.000 4.625 583 L HA -0.183 4.157 4.340 0.000 0.000 0.428 583 L C 1.105 177.935 176.870 -0.068 0.000 1.129 583 L CA 1.034 55.830 54.840 -0.074 0.000 0.978 583 L CB -2.564 39.451 42.059 -0.073 0.000 2.043 583 L HN 0.953 nan 8.230 nan 0.000 0.847 584 G N 0.411 109.166 108.800 -0.076 0.000 2.414 584 G HA2 0.283 4.243 3.960 0.000 0.000 0.236 584 G HA3 0.283 4.243 3.960 0.000 0.000 0.236 584 G C 0.185 175.063 174.900 -0.036 0.000 1.293 584 G CA -0.119 44.947 45.100 -0.056 0.000 0.869 584 G HN 0.221 nan 8.290 nan 0.000 0.556 585 M N 0.742 120.332 119.600 -0.017 0.000 2.518 585 M HA 0.397 4.878 4.480 0.000 0.000 0.300 585 M C -0.915 175.410 176.300 0.042 0.000 1.175 585 M CA -0.628 54.677 55.300 0.007 0.000 0.890 585 M CB 2.839 35.433 32.600 -0.011 0.000 1.710 585 M HN 0.542 nan 8.290 nan 0.000 0.453 586 C N 2.877 122.224 119.300 0.079 0.000 2.482 586 C HA 0.780 5.240 4.460 0.000 0.000 0.317 586 C C -1.681 173.443 174.990 0.223 0.000 1.197 586 C CA -0.471 58.617 59.018 0.117 0.000 1.432 586 C CB 0.931 28.718 27.740 0.078 0.000 2.062 586 C HN 0.781 nan 8.230 nan 0.000 0.471 587 F N 5.607 125.575 119.950 0.030 0.000 2.477 587 F HA 0.664 5.191 4.527 0.000 0.000 0.335 587 F C -0.319 175.528 175.800 0.078 0.000 1.130 587 F CA -0.990 57.040 58.000 0.050 0.000 0.948 587 F CB 0.939 39.967 39.000 0.046 0.000 1.154 587 F HN 0.700 nan 8.300 nan 0.000 0.439 588 C N 4.960 124.123 119.300 -0.227 0.000 2.382 588 C HA 0.577 5.038 4.460 0.000 0.000 0.327 588 C C -0.228 174.594 174.990 -0.279 0.000 1.250 588 C CA -0.631 58.287 59.018 -0.165 0.000 1.707 588 C CB 1.105 28.861 27.740 0.027 0.000 2.272 588 C HN 0.784 nan 8.230 nan 0.000 0.506 589 E N 1.061 121.133 120.200 -0.212 0.000 2.227 589 E HA 0.302 4.652 4.350 0.000 0.000 0.268 589 E C -0.872 175.510 176.600 -0.364 0.000 0.907 589 E CA -0.382 55.858 56.400 -0.268 0.000 0.786 589 E CB 1.784 31.288 29.700 -0.328 0.000 1.191 589 E HN 0.677 nan 8.360 nan 0.000 0.411 590 E N 2.904 122.617 120.200 -0.812 0.000 2.081 590 E HA 0.063 4.413 4.350 0.000 0.000 0.281 590 E C -0.752 175.487 176.600 -0.601 0.000 0.986 590 E CA -0.544 55.128 56.400 -1.213 0.000 0.796 590 E CB 0.608 29.177 29.700 -1.885 0.000 1.085 590 E HN 0.295 nan 8.360 nan 0.000 0.398 591 N N 4.666 123.103 118.700 -0.438 0.000 2.402 591 N HA -0.008 4.732 4.740 0.000 0.000 0.259 591 N C 0.634 175.987 175.510 -0.261 0.000 1.167 591 N CA 0.278 53.169 53.050 -0.266 0.000 0.949 591 N CB 0.513 38.895 38.487 -0.175 0.000 1.212 591 N HN 0.573 nan 8.380 nan 0.000 0.493 592 R N 2.524 122.887 120.500 -0.228 0.000 2.148 592 R HA -0.040 4.300 4.340 0.000 0.000 0.223 592 R C 1.522 177.752 176.300 -0.118 0.000 1.088 592 R CA 0.885 56.876 56.100 -0.183 0.000 0.985 592 R CB 0.196 30.406 30.300 -0.151 0.000 0.880 592 R HN 0.647 nan 8.270 nan 0.000 0.451 593 E N 0.402 120.542 120.200 -0.100 0.000 2.028 593 E HA -0.169 4.181 4.350 0.000 0.000 0.190 593 E C 0.703 177.264 176.600 -0.065 0.000 0.984 593 E CA 1.586 57.944 56.400 -0.070 0.000 0.800 593 E CB 0.106 29.771 29.700 -0.059 0.000 0.758 593 E HN 0.288 nan 8.360 nan 0.000 0.448 594 D N -1.496 118.860 120.400 -0.074 0.000 2.317 594 D HA 0.057 4.697 4.640 0.000 0.000 0.211 594 D C 1.198 177.462 176.300 -0.059 0.000 0.966 594 D CA 1.165 55.130 54.000 -0.059 0.000 0.876 594 D CB 0.537 41.302 40.800 -0.057 0.000 0.927 594 D HN 0.456 nan 8.370 nan 0.000 0.519 595 G N 0.169 108.917 108.800 -0.087 0.000 2.349 595 G HA2 -0.248 3.712 3.960 0.000 0.000 0.213 595 G HA3 -0.248 3.712 3.960 0.000 0.000 0.213 595 G C 0.402 175.242 174.900 -0.100 0.000 1.044 595 G CA 0.170 45.224 45.100 -0.076 0.000 0.633 595 G HN 0.466 nan 8.290 nan 0.000 0.506 596 K N -0.192 120.153 120.400 -0.091 0.000 2.132 596 K HA 0.616 4.936 4.320 0.000 0.000 0.241 596 K C -0.795 175.741 176.600 -0.106 0.000 1.000 596 K CA -1.000 55.274 56.287 -0.021 0.000 0.911 596 K CB 1.504 34.022 32.500 0.029 0.000 1.093 596 K HN 0.165 nan 8.250 nan 0.000 0.460 597 W N 0.661 121.926 121.300 -0.058 0.000 2.512 597 W HA 0.331 4.991 4.660 0.000 0.000 0.335 597 W C -0.442 176.033 176.519 -0.075 0.000 1.088 597 W CA -0.101 57.198 57.345 -0.077 0.000 1.236 597 W CB 1.308 30.718 29.460 -0.083 0.000 1.307 597 W HN 0.430 nan 8.180 nan 0.000 0.567 598 D N 1.999 122.471 120.400 0.120 0.000 2.646 598 D HA 0.200 4.840 4.640 0.000 0.000 0.245 598 D C -1.084 175.233 176.300 0.030 0.000 1.099 598 D CA -0.753 53.277 54.000 0.051 0.000 0.849 598 D CB 2.603 43.401 40.800 -0.003 0.000 1.448 598 D HN 0.003 nan 8.370 nan 0.000 0.489 599 L N 2.741 123.983 121.223 0.031 0.000 2.433 599 L HA 0.170 4.510 4.340 0.000 0.000 0.275 599 L C -0.472 176.415 176.870 0.028 0.000 1.128 599 L CA 0.220 55.076 54.840 0.027 0.000 0.875 599 L CB 0.407 42.488 42.059 0.037 0.000 1.171 599 L HN 0.114 nan 8.230 nan 0.000 0.463 600 V N 4.592 124.526 119.914 0.032 0.000 2.960 600 V HA 0.436 4.556 4.120 0.000 0.000 0.315 600 V C 0.144 176.367 176.094 0.216 0.000 1.087 600 V CA -1.299 61.054 62.300 0.089 0.000 0.982 600 V CB 2.262 34.098 31.823 0.023 0.000 1.039 600 V HN 0.651 nan 8.190 nan 0.000 0.437 601 N N 3.080 121.894 118.700 0.190 0.000 2.411 601 N HA 0.123 4.863 4.740 0.000 0.000 0.261 601 N C -2.477 173.171 175.510 0.229 0.000 1.248 601 N CA -0.630 52.521 53.050 0.169 0.000 0.885 601 N CB 0.538 39.085 38.487 0.099 0.000 1.062 601 N HN 0.397 nan 8.380 nan 0.000 0.471 602 P HA 0.047 nan 4.420 nan 0.000 0.267 602 P C -1.592 175.587 177.300 -0.202 0.000 1.200 602 P CA -0.793 62.248 63.100 -0.098 0.000 0.772 602 P CB 0.271 31.935 31.700 -0.061 0.000 0.855 603 P HA -0.037 nan 4.420 nan 0.000 0.237 603 P C 0.008 177.210 177.300 -0.162 0.000 1.178 603 P CA 0.838 63.771 63.100 -0.278 0.000 0.766 603 P CB 0.196 31.663 31.700 -0.388 0.000 0.876 604 V N -4.052 115.771 119.914 -0.152 0.000 3.001 604 V HA 0.601 4.721 4.120 0.000 0.000 0.314 604 V C -0.014 176.039 176.094 -0.068 0.000 1.099 604 V CA -1.738 60.506 62.300 -0.094 0.000 0.989 604 V CB 1.806 33.575 31.823 -0.090 0.000 1.040 604 V HN -0.348 nan 8.190 nan 0.000 0.434 605 K N 0.892 121.263 120.400 -0.048 0.000 2.230 605 K HA 0.409 4.730 4.320 0.000 0.000 0.253 605 K C 0.542 177.121 176.600 -0.035 0.000 1.008 605 K CA 0.401 56.668 56.287 -0.033 0.000 0.910 605 K CB 0.529 33.016 32.500 -0.022 0.000 0.994 605 K HN 1.025 nan 8.250 nan 0.000 0.495 606 T N 0.422 114.960 114.554 -0.026 0.000 2.813 606 T HA 0.273 4.624 4.350 0.000 0.000 0.297 606 T C -0.951 173.735 174.700 -0.023 0.000 1.036 606 T CA -0.475 61.608 62.100 -0.028 0.000 1.044 606 T CB 0.222 69.076 68.868 -0.024 0.000 0.993 606 T HN 0.283 nan 8.240 nan 0.000 0.535 607 L N 3.478 124.686 121.223 -0.027 0.000 2.345 607 L HA 0.519 4.859 4.340 0.000 0.000 0.274 607 L C -0.535 176.331 176.870 -0.007 0.000 0.999 607 L CA -0.041 54.798 54.840 -0.002 0.000 0.849 607 L CB 1.355 43.404 42.059 -0.016 0.000 1.220 607 L HN 0.643 nan 8.230 nan 0.000 0.422 608 T N 4.183 118.746 114.554 0.016 0.000 2.770 608 T HA 0.686 5.036 4.350 0.000 0.000 0.283 608 T C -0.825 173.912 174.700 0.061 0.000 0.988 608 T CA -0.301 61.787 62.100 -0.019 0.000 0.957 608 T CB 0.626 69.487 68.868 -0.011 0.000 0.930 608 T HN 0.806 nan 8.240 nan 0.000 0.443 609 H N 0.256 119.346 119.070 0.033 0.000 2.977 609 H HA 0.799 5.355 4.556 0.000 0.000 0.350 609 H C 0.108 175.446 175.328 0.016 0.000 1.238 609 H CA -1.166 54.906 56.048 0.039 0.000 1.124 609 H CB 0.713 30.528 29.762 0.089 0.000 1.866 609 H HN 0.698 nan 8.280 nan 0.000 0.550 610 G N -0.497 108.427 108.800 0.206 0.000 2.535 610 G HA2 0.578 4.538 3.960 0.000 0.000 0.303 610 G HA3 0.578 4.538 3.960 0.000 0.000 0.303 610 G C -0.486 174.517 174.900 0.172 0.000 1.237 610 G CA -0.531 44.633 45.100 0.106 0.000 0.986 610 G HN 0.897 nan 8.290 nan 0.000 0.494 611 A N -0.575 122.286 122.820 0.069 0.000 2.242 611 A HA 0.673 4.993 4.320 0.000 0.000 0.304 611 A C -0.126 177.472 177.584 0.024 0.000 1.100 611 A CA -0.573 51.496 52.037 0.053 0.000 0.860 611 A CB 0.882 19.887 19.000 0.008 0.000 1.168 611 A HN 0.544 nan 8.150 nan 0.000 0.503 612 N N -0.499 118.207 118.700 0.009 0.000 2.540 612 N HA 0.401 5.141 4.740 0.000 0.000 0.275 612 N C -0.899 174.619 175.510 0.013 0.000 1.053 612 N CA -0.018 53.031 53.050 -0.001 0.000 0.876 612 N CB 1.448 39.931 38.487 -0.008 0.000 1.284 612 N HN 0.494 nan 8.380 nan 0.000 0.518 613 S N 0.355 116.065 115.700 0.018 0.000 2.614 613 S HA 0.215 4.685 4.470 0.000 0.000 0.265 613 S C 0.050 174.714 174.600 0.107 0.000 1.303 613 S CA -0.543 57.684 58.200 0.045 0.000 1.000 613 S CB 1.100 64.323 63.200 0.038 0.000 0.935 613 S HN 0.364 nan 8.310 nan 0.000 0.551 614 V N 2.841 122.839 119.914 0.140 0.000 2.715 614 V HA 0.365 4.485 4.120 0.000 0.000 0.299 614 V C -0.836 175.442 176.094 0.306 0.000 1.054 614 V CA 0.163 62.590 62.300 0.212 0.000 1.077 614 V CB 0.429 32.370 31.823 0.196 0.000 0.972 614 V HN 0.636 nan 8.190 nan 0.000 0.484 615 F N 7.004 127.040 119.950 0.143 0.000 2.507 615 F HA 0.554 5.081 4.527 0.000 0.000 0.328 615 F C -0.409 175.520 175.800 0.214 0.000 1.136 615 F CA -1.131 56.975 58.000 0.175 0.000 0.930 615 F CB 1.478 40.562 39.000 0.141 0.000 1.166 615 F HN 0.565 nan 8.300 nan 0.000 0.436 616 N N 6.794 125.347 118.700 -0.246 0.000 2.444 616 N HA 0.169 4.909 4.740 0.000 0.000 0.262 616 N C 0.776 175.856 175.510 -0.716 0.000 0.974 616 N CA -0.837 51.975 53.050 -0.395 0.000 0.933 616 N CB 0.656 39.003 38.487 -0.232 0.000 1.137 616 N HN 0.775 nan 8.380 nan 0.000 0.498 617 W N 4.355 125.213 121.300 -0.737 0.000 2.402 617 W HA -0.023 4.637 4.660 0.000 0.000 0.286 617 W C 0.700 177.102 176.519 -0.195 0.000 1.221 617 W CA 0.146 57.164 57.345 -0.544 0.000 1.257 617 W CB -0.378 28.951 29.460 -0.219 0.000 1.120 617 W HN 0.460 nan 8.180 nan 0.000 0.551 618 R N 0.781 120.713 120.500 -0.948 0.000 2.075 618 R HA -0.117 4.223 4.340 0.000 0.000 0.232 618 R C 1.895 177.924 176.300 -0.451 0.000 1.126 618 R CA 1.537 57.126 56.100 -0.851 0.000 0.963 618 R CB -0.554 29.124 30.300 -1.036 0.000 0.858 618 R HN 0.098 nan 8.270 nan 0.000 0.435 619 N N -0.568 117.838 118.700 -0.490 0.000 2.453 619 N HA -0.146 4.594 4.740 0.000 0.000 0.183 619 N C 0.771 175.797 175.510 -0.808 0.000 1.041 619 N CA 1.042 53.699 53.050 -0.656 0.000 0.900 619 N CB 0.044 38.057 38.487 -0.789 0.000 0.961 619 N HN 0.361 nan 8.380 nan 0.000 0.443 620 W N -0.489 120.787 121.300 -0.040 0.000 2.835 620 W HA 0.434 5.094 4.660 0.000 0.000 0.278 620 W C 0.503 177.094 176.519 0.119 0.000 1.075 620 W CA -0.372 57.022 57.345 0.081 0.000 1.439 620 W CB 0.698 30.286 29.460 0.214 0.000 0.927 620 W HN -0.223 nan 8.180 nan 0.000 0.604 621 I N 0.000 120.749 120.570 0.298 0.000 2.984 621 I HA 0.000 4.170 4.170 0.000 0.000 0.288 621 I CA 0.000 61.475 61.300 0.291 0.000 1.566 621 I CB 0.000 38.221 38.000 0.369 0.000 1.214 621 I HN 0.000 nan 8.210 nan 0.000 0.494