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 1elv_1_A DATA FIRST_RESID 342 DATA SEQUENCE LDcGIPESIE NGKVEDPEST LFGSVIRYTC EEPYYYMEXX GGGEYHcAGN DATA SEQUENCE GSWVNEVLGP ELPKCVPVCG VPREPFXXXX XIIGGSDADI KNFPWQVFFD DATA SEQUENCE NPWAGGALIN EYWVLTAAHV VEGNREPTMY VGSTSVQXXX XXXXKMLTPE DATA SEQUENCE HVFIHPGWKL LAVPEGRTNF DNDIALVRLK DPVKMGPTVS PICLPGTSSD DATA SEQUENCE YNLMDGDLGL ISGWGRTEKR DRAVRLKAAR LPVAPLRKCK EVXXXXXXXX DATA SEQUENCE XXAYVFTPNM ICAGGEKGMD SCKGDSGGAF AVQDPNDKTK FYAAGLVSWG DATA SEQUENCE PQCGTYGLYT RVKNYVDWIM KTMQENS 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 342 L HA 0.000 nan 4.340 nan 0.000 0.249 342 L C 0.000 176.869 176.870 -0.001 0.000 1.165 342 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 342 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 343 D N -0.984 119.399 120.400 -0.028 0.000 2.408 343 D HA 0.506 5.189 4.640 0.071 0.000 0.243 343 D C 0.791 177.036 176.300 -0.092 0.000 1.075 343 D CA 0.106 54.083 54.000 -0.038 0.000 0.832 343 D CB 1.812 42.611 40.800 -0.002 0.000 1.162 343 D HN 0.260 nan 8.370 nan 0.000 0.515 344 c N 3.028 121.500 118.600 -0.214 0.000 2.539 344 c HA 0.541 5.154 4.570 0.071 0.000 0.268 344 c C 1.297 175.365 174.090 -0.036 0.000 1.395 344 c CA 0.688 56.797 56.329 -0.367 0.000 1.757 344 c CB -1.487 40.281 42.510 -1.238 0.000 1.851 344 c HN 0.893 nan 8.230 nan 0.000 0.545 345 G N 0.933 109.795 108.800 0.103 0.000 2.781 345 G HA2 -0.127 3.875 3.960 0.071 0.000 0.683 345 G HA3 -0.127 3.875 3.960 0.071 0.000 0.683 345 G C -0.486 174.632 174.900 0.364 0.000 1.390 345 G CA -0.961 44.258 45.100 0.197 0.000 0.850 345 G HN 0.116 nan 8.290 nan 0.000 0.557 346 I N 2.447 123.141 120.570 0.207 0.000 2.683 346 I HA 0.151 4.364 4.170 0.071 0.000 0.286 346 I C -1.003 175.176 176.117 0.104 0.000 1.175 346 I CA -1.160 60.218 61.300 0.130 0.000 1.429 346 I CB 0.193 38.223 38.000 0.050 0.000 1.371 346 I HN 0.384 nan 8.210 nan 0.000 0.569 347 P HA 0.173 nan 4.420 nan 0.000 0.272 347 P C -0.412 176.827 177.300 -0.103 0.000 1.223 347 P CA -0.392 62.569 63.100 -0.231 0.000 0.784 347 P CB 0.694 31.955 31.700 -0.732 0.000 0.923 348 E N 0.305 120.493 120.200 -0.020 0.000 2.383 348 E HA 0.203 4.596 4.350 0.071 0.000 0.264 348 E C 0.337 176.964 176.600 0.045 0.000 1.050 348 E CA -0.187 56.218 56.400 0.008 0.000 0.896 348 E CB 0.609 30.317 29.700 0.014 0.000 0.982 348 E HN 0.328 nan 8.360 nan 0.000 0.424 349 S N 1.440 117.154 115.700 0.023 0.000 2.655 349 S HA 0.507 5.019 4.470 0.071 0.000 0.265 349 S C -0.127 174.495 174.600 0.036 0.000 1.240 349 S CA -0.678 57.555 58.200 0.055 0.000 0.986 349 S CB 0.370 63.569 63.200 -0.002 0.000 0.985 349 S HN 0.446 nan 8.310 nan 0.000 0.562 350 I N -0.928 119.659 120.570 0.028 0.000 2.892 350 I HA 0.630 4.843 4.170 0.071 0.000 0.306 350 I C -0.681 175.394 176.117 -0.070 0.000 1.078 350 I CA -1.106 60.162 61.300 -0.054 0.000 1.032 350 I CB 1.777 39.706 38.000 -0.119 0.000 1.229 350 I HN 0.472 nan 8.210 nan 0.000 0.435 351 E N 2.918 123.061 120.200 -0.095 0.000 2.360 351 E HA 0.161 4.554 4.350 0.071 0.000 0.269 351 E C -0.473 175.996 176.600 -0.219 0.000 1.022 351 E CA -0.181 56.142 56.400 -0.127 0.000 0.887 351 E CB 0.107 29.743 29.700 -0.106 0.000 0.990 351 E HN 0.654 nan 8.360 nan 0.000 0.426 352 N N 0.652 119.178 118.700 -0.290 0.000 2.741 352 N HA -0.161 4.622 4.740 0.071 0.000 0.250 352 N C -0.288 175.015 175.510 -0.345 0.000 1.115 352 N CA 1.341 54.076 53.050 -0.526 0.000 0.724 352 N CB -1.269 36.469 38.487 -1.249 0.000 1.090 352 N HN 0.723 nan 8.380 nan 0.000 0.558 353 G N -0.861 107.846 108.800 -0.156 0.000 2.606 353 G HA2 0.679 4.682 3.960 0.071 0.000 0.300 353 G HA3 0.679 4.682 3.960 0.071 0.000 0.300 353 G C -1.275 173.621 174.900 -0.007 0.000 1.360 353 G CA -0.288 44.783 45.100 -0.049 0.000 0.783 353 G HN 0.343 nan 8.290 nan 0.000 0.484 354 K N -1.951 118.466 120.400 0.028 0.000 2.522 354 K HA 0.783 5.146 4.320 0.071 0.000 0.275 354 K C -1.867 174.692 176.600 -0.069 0.000 1.006 354 K CA -0.965 55.316 56.287 -0.010 0.000 0.890 354 K CB 2.315 34.792 32.500 -0.037 0.000 1.475 354 K HN 0.754 nan 8.250 nan 0.000 0.441 355 V N 1.805 121.592 119.914 -0.213 0.000 2.459 355 V HA 0.285 4.448 4.120 0.071 0.000 0.295 355 V C -0.819 175.086 176.094 -0.315 0.000 1.029 355 V CA -0.504 61.492 62.300 -0.507 0.000 0.874 355 V CB 1.448 32.764 31.823 -0.844 0.000 0.985 355 V HN 0.804 nan 8.190 nan 0.000 0.438 356 E N 3.698 123.729 120.200 -0.282 0.000 2.415 356 E HA 0.133 4.526 4.350 0.071 0.000 0.262 356 E C -0.395 176.096 176.600 -0.181 0.000 1.038 356 E CA -0.180 56.115 56.400 -0.175 0.000 0.921 356 E CB 0.211 29.833 29.700 -0.130 0.000 0.950 356 E HN 0.609 nan 8.360 nan 0.000 0.438 357 D N 3.360 123.689 120.400 -0.119 0.000 2.472 357 D HA 0.070 4.753 4.640 0.071 0.000 0.248 357 D C -1.994 174.247 176.300 -0.098 0.000 1.174 357 D CA -0.750 53.189 54.000 -0.101 0.000 0.883 357 D CB -0.148 40.616 40.800 -0.061 0.000 1.149 357 D HN 0.094 nan 8.370 nan 0.000 0.488 358 P HA 0.089 nan 4.420 nan 0.000 0.271 358 P C 0.372 177.666 177.300 -0.009 0.000 1.216 358 P CA -0.169 62.886 63.100 -0.074 0.000 0.771 358 P CB 0.946 32.605 31.700 -0.069 0.000 0.864 359 E N 0.369 120.576 120.200 0.011 0.000 2.152 359 E HA -0.014 4.379 4.350 0.071 0.000 0.192 359 E C 0.632 177.263 176.600 0.053 0.000 0.983 359 E CA 0.763 57.179 56.400 0.026 0.000 0.818 359 E CB 0.146 29.862 29.700 0.027 0.000 0.758 359 E HN 0.426 nan 8.360 nan 0.000 0.467 360 S N -1.029 114.726 115.700 0.092 0.000 2.570 360 S HA 0.216 4.729 4.470 0.071 0.000 0.270 360 S C -0.123 174.612 174.600 0.225 0.000 1.149 360 S CA -0.430 57.843 58.200 0.121 0.000 0.837 360 S CB 1.752 65.011 63.200 0.098 0.000 1.124 360 S HN 0.086 nan 8.310 nan 0.000 0.465 361 T N 1.113 115.796 114.554 0.215 0.000 3.132 361 T HA 0.435 4.827 4.350 0.071 0.000 0.274 361 T C 0.334 175.067 174.700 0.056 0.000 1.011 361 T CA -0.251 62.037 62.100 0.314 0.000 0.899 361 T CB -0.529 68.525 68.868 0.310 0.000 1.089 361 T HN 0.413 nan 8.240 nan 0.000 0.543 362 L N 0.838 122.091 121.223 0.050 0.000 2.431 362 L HA 0.577 4.960 4.340 0.071 0.000 0.260 362 L C 0.441 177.313 176.870 0.002 0.000 1.098 362 L CA -1.575 53.277 54.840 0.019 0.000 0.800 362 L CB 0.409 42.506 42.059 0.064 0.000 1.210 362 L HN 0.141 nan 8.230 nan 0.000 0.465 363 F N 1.518 121.412 119.950 -0.094 0.000 2.579 363 F HA 0.163 4.733 4.527 0.071 0.000 0.397 363 F C 1.178 176.966 175.800 -0.019 0.000 1.027 363 F CA 1.439 59.395 58.000 -0.074 0.000 1.217 363 F CB 0.068 39.039 39.000 -0.047 0.000 0.986 363 F HN 0.657 nan 8.300 nan 0.000 0.551 364 G N 3.124 111.466 108.800 -0.763 0.000 2.199 364 G HA2 -0.269 3.734 3.960 0.071 0.000 0.254 364 G HA3 -0.269 3.734 3.960 0.071 0.000 0.254 364 G C 0.300 175.104 174.900 -0.160 0.000 0.982 364 G CA 0.276 45.039 45.100 -0.561 0.000 0.632 364 G HN 1.282 nan 8.290 nan 0.000 0.529 365 S N -0.486 115.188 115.700 -0.043 0.000 2.593 365 S HA 0.724 5.237 4.470 0.071 0.000 0.269 365 S C 0.341 175.111 174.600 0.284 0.000 1.334 365 S CA 0.068 58.343 58.200 0.125 0.000 1.015 365 S CB 2.187 65.509 63.200 0.204 0.000 0.912 365 S HN 1.849 nan 8.310 nan 0.000 0.541 366 V N -0.548 119.522 119.914 0.260 0.000 2.823 366 V HA 0.878 5.041 4.120 0.071 0.000 0.312 366 V C -0.442 175.733 176.094 0.135 0.000 1.072 366 V CA -1.188 61.275 62.300 0.271 0.000 0.937 366 V CB 0.882 32.803 31.823 0.163 0.000 1.013 366 V HN 1.123 nan 8.190 nan 0.000 0.430 367 I N 0.220 120.807 120.570 0.028 0.000 3.042 367 I HA 0.824 5.037 4.170 0.071 0.000 0.310 367 I C -0.614 175.431 176.117 -0.121 0.000 1.117 367 I CA -1.145 60.020 61.300 -0.225 0.000 1.003 367 I CB 2.458 40.042 38.000 -0.693 0.000 1.228 367 I HN 0.864 nan 8.210 nan 0.000 0.443 368 R N 2.347 122.725 120.500 -0.203 0.000 2.574 368 R HA 0.503 4.886 4.340 0.071 0.000 0.288 368 R C -2.141 174.040 176.300 -0.200 0.000 1.004 368 R CA -0.578 55.480 56.100 -0.070 0.000 0.895 368 R CB 1.857 32.150 30.300 -0.011 0.000 1.191 368 R HN 0.723 nan 8.270 nan 0.000 0.444 369 Y N 1.399 121.690 120.300 -0.015 0.000 2.334 369 Y HA 0.319 4.912 4.550 0.071 0.000 0.328 369 Y C 0.436 176.331 175.900 -0.007 0.000 1.130 369 Y CA 0.145 58.216 58.100 -0.048 0.000 1.163 369 Y CB 2.219 40.650 38.460 -0.048 0.000 1.207 369 Y HN 0.561 nan 8.280 nan 0.000 0.471 370 T N -0.426 114.201 114.554 0.122 0.000 2.893 370 T HA 0.582 4.975 4.350 0.071 0.000 0.293 370 T C -0.317 174.434 174.700 0.084 0.000 1.027 370 T CA -1.108 61.044 62.100 0.088 0.000 0.988 370 T CB 0.334 69.228 68.868 0.043 0.000 1.043 370 T HN 0.835 nan 8.240 nan 0.000 0.461 371 C N 0.986 120.340 119.300 0.089 0.000 2.422 371 C HA 0.633 5.136 4.460 0.071 0.000 0.364 371 C C 0.779 175.829 174.990 0.099 0.000 1.251 371 C CA -0.919 58.148 59.018 0.082 0.000 2.441 371 C CB -0.187 27.630 27.740 0.127 0.000 2.393 371 C HN 1.054 nan 8.230 nan 0.000 0.606 372 E N 1.297 121.564 120.200 0.112 0.000 1.858 372 E HA 0.119 4.512 4.350 0.071 0.000 0.267 372 E C 0.035 176.779 176.600 0.240 0.000 1.215 372 E CA 0.275 56.780 56.400 0.174 0.000 0.952 372 E CB 0.017 29.831 29.700 0.190 0.000 1.058 372 E HN 0.695 nan 8.360 nan 0.000 0.407 373 E N 3.952 124.218 120.200 0.110 0.000 2.349 373 E HA 0.099 4.492 4.350 0.071 0.000 0.265 373 E C -1.651 174.839 176.600 -0.182 0.000 1.064 373 E CA -1.728 54.674 56.400 0.003 0.000 0.886 373 E CB 0.755 30.458 29.700 0.004 0.000 1.036 373 E HN 0.451 nan 8.360 nan 0.000 0.413 374 P HA 0.047 nan 4.420 nan 0.000 0.258 374 P C -0.036 177.066 177.300 -0.330 0.000 1.416 374 P CA 0.375 63.273 63.100 -0.337 0.000 0.927 374 P CB 0.047 31.545 31.700 -0.336 0.000 1.444 375 Y N -1.210 119.144 120.300 0.089 0.000 2.395 375 Y HA 0.044 4.637 4.550 0.072 0.000 0.293 375 Y C 0.762 176.534 175.900 -0.213 0.000 1.123 375 Y CA 0.320 58.391 58.100 -0.048 0.000 1.227 375 Y CB -0.116 38.319 38.460 -0.041 0.000 1.012 375 Y HN -0.100 nan 8.280 nan 0.000 0.552 376 Y N -1.273 119.146 120.300 0.198 0.000 2.576 376 Y HA 0.424 5.017 4.550 0.071 0.000 0.346 376 Y C -0.671 175.340 175.900 0.184 0.000 1.018 376 Y CA -2.164 56.030 58.100 0.156 0.000 1.050 376 Y CB 1.532 40.044 38.460 0.086 0.000 1.280 376 Y HN -0.087 nan 8.280 nan 0.000 0.474 377 Y N -0.741 119.690 120.300 0.218 0.000 2.609 377 Y HA 0.680 5.272 4.550 0.070 0.000 0.342 377 Y C -1.013 174.963 175.900 0.126 0.000 1.058 377 Y CA -1.974 56.206 58.100 0.132 0.000 1.055 377 Y CB 1.535 40.045 38.460 0.083 0.000 1.292 377 Y HN 0.608 nan 8.280 nan 0.000 0.476 378 M N 3.529 123.216 119.600 0.144 0.000 2.146 378 M HA 0.191 4.714 4.480 0.071 0.000 0.352 378 M C 0.173 176.490 176.300 0.028 0.000 1.343 378 M CA 0.065 55.386 55.300 0.035 0.000 1.115 378 M CB 0.715 33.373 32.600 0.097 0.000 1.657 378 M HN 0.992 nan 8.290 nan 0.000 0.471 383 G N -1.587 107.242 108.800 0.048 0.000 3.288 383 G HA2 0.432 4.435 3.960 0.071 0.000 0.219 383 G HA3 0.432 4.435 3.960 0.071 0.000 0.219 383 G C 1.554 176.513 174.900 0.099 0.000 0.944 383 G CA 1.325 46.463 45.100 0.063 0.000 0.854 383 G HN 2.485 nan 8.290 nan 0.000 0.632 384 G N -0.250 108.626 108.800 0.127 0.000 2.155 384 G HA2 -0.196 3.807 3.960 0.071 0.000 0.257 384 G HA3 -0.196 3.807 3.960 0.071 0.000 0.257 384 G C -0.006 175.106 174.900 0.353 0.000 0.983 384 G CA 0.999 46.255 45.100 0.261 0.000 0.676 384 G HN 0.867 nan 8.290 nan 0.000 0.528 385 E N -0.535 119.775 120.200 0.184 0.000 2.197 385 E HA 0.684 5.077 4.350 0.071 0.000 0.281 385 E C -0.531 176.165 176.600 0.161 0.000 0.995 385 E CA -0.500 56.023 56.400 0.205 0.000 0.808 385 E CB 0.853 30.620 29.700 0.112 0.000 1.093 385 E HN 0.340 nan 8.360 nan 0.000 0.394 386 Y N 1.556 121.942 120.300 0.143 0.000 2.462 386 Y HA 0.285 4.878 4.550 0.071 0.000 0.346 386 Y C 0.131 176.219 175.900 0.314 0.000 0.976 386 Y CA -0.975 57.243 58.100 0.196 0.000 1.044 386 Y CB 1.435 40.035 38.460 0.233 0.000 1.230 386 Y HN 0.551 nan 8.280 nan 0.000 0.455 387 H N -0.314 118.992 119.070 0.394 0.000 2.616 387 H HA 0.459 5.058 4.556 0.071 0.000 0.353 387 H C -0.869 174.596 175.328 0.229 0.000 1.170 387 H CA -1.120 55.105 56.048 0.295 0.000 1.212 387 H CB 1.585 31.387 29.762 0.065 0.000 1.653 387 H HN 0.773 nan 8.280 nan 0.000 0.537 388 c N 3.218 121.813 118.600 -0.009 0.000 2.442 388 c HA 0.657 5.269 4.570 0.071 0.000 0.362 388 c C 0.903 174.897 174.090 -0.160 0.000 1.242 388 c CA 0.023 56.045 56.329 -0.512 0.000 1.741 388 c CB -2.061 39.948 42.510 -0.835 0.000 2.378 388 c HN 0.813 nan 8.230 nan 0.000 0.549 389 A N 4.651 127.411 122.820 -0.099 0.000 2.257 389 A HA 0.576 4.939 4.320 0.071 0.000 0.289 389 A C 1.401 179.158 177.584 0.288 0.000 1.095 389 A CA 0.249 52.374 52.037 0.147 0.000 0.836 389 A CB 0.215 19.245 19.000 0.049 0.000 1.111 389 A HN 1.358 nan 8.150 nan 0.000 0.497 390 G N -0.050 109.007 108.800 0.427 0.000 2.559 390 G HA2 -0.156 3.847 3.960 0.071 0.000 0.216 390 G HA3 -0.156 3.847 3.960 0.071 0.000 0.216 390 G C 0.706 175.641 174.900 0.057 0.000 1.126 390 G CA 1.011 46.239 45.100 0.212 0.000 0.778 390 G HN 0.855 nan 8.290 nan 0.000 0.543 391 N N -0.454 118.281 118.700 0.058 0.000 2.270 391 N HA 0.225 5.008 4.740 0.071 0.000 0.198 391 N C 1.432 176.938 175.510 -0.007 0.000 1.117 391 N CA 0.449 53.508 53.050 0.015 0.000 0.845 391 N CB 0.009 38.508 38.487 0.021 0.000 0.980 391 N HN 0.353 nan 8.380 nan 0.000 0.486 392 G N -1.214 107.572 108.800 -0.024 0.000 2.176 392 G HA2 -0.253 3.749 3.960 0.071 0.000 0.253 392 G HA3 -0.253 3.749 3.960 0.071 0.000 0.253 392 G C -0.235 174.591 174.900 -0.123 0.000 0.979 392 G CA 0.306 45.360 45.100 -0.076 0.000 0.641 392 G HN 0.449 nan 8.290 nan 0.000 0.530 393 S N -0.612 115.034 115.700 -0.090 0.000 2.608 393 S HA 0.618 5.131 4.470 0.071 0.000 0.291 393 S C -0.311 174.227 174.600 -0.104 0.000 1.146 393 S CA -0.542 57.624 58.200 -0.055 0.000 1.043 393 S CB 0.882 64.098 63.200 0.026 0.000 1.037 393 S HN 0.334 nan 8.310 nan 0.000 0.520 394 W N 2.546 123.875 121.300 0.049 0.000 2.311 394 W HA 0.477 5.180 4.660 0.072 0.000 0.310 394 W C -0.151 176.475 176.519 0.179 0.000 1.274 394 W CA -0.516 56.880 57.345 0.086 0.000 1.215 394 W CB 0.590 30.102 29.460 0.086 0.000 1.227 394 W HN 0.409 nan 8.180 nan 0.000 0.523 395 V N 2.135 122.190 119.914 0.235 0.000 2.656 395 V HA 0.525 4.687 4.120 0.071 0.000 0.307 395 V C -0.562 175.403 176.094 -0.215 0.000 1.051 395 V CA -1.156 61.153 62.300 0.015 0.000 0.893 395 V CB 1.615 33.336 31.823 -0.171 0.000 0.999 395 V HN 0.641 nan 8.190 nan 0.000 0.426 396 N N 2.188 120.632 118.700 -0.427 0.000 2.370 396 N HA 0.294 5.076 4.740 0.071 0.000 0.303 396 N C 0.607 175.971 175.510 -0.243 0.000 1.103 396 N CA -0.309 52.369 53.050 -0.621 0.000 0.848 396 N CB 2.767 40.508 38.487 -1.242 0.000 1.235 396 N HN 0.993 nan 8.380 nan 0.000 0.496 397 E N 1.492 121.606 120.200 -0.143 0.000 2.118 397 E HA -0.119 4.274 4.350 0.071 0.000 0.195 397 E C 1.117 177.686 176.600 -0.053 0.000 0.992 397 E CA 1.316 57.684 56.400 -0.053 0.000 0.804 397 E CB 0.393 30.080 29.700 -0.022 0.000 0.741 397 E HN 0.479 nan 8.360 nan 0.000 0.458 398 V N 0.323 120.191 119.914 -0.075 0.000 2.685 398 V HA -0.075 4.088 4.120 0.071 0.000 0.244 398 V C 1.972 178.040 176.094 -0.042 0.000 1.054 398 V CA 0.793 63.066 62.300 -0.045 0.000 1.076 398 V CB 0.066 31.869 31.823 -0.033 0.000 0.725 398 V HN 0.261 nan 8.190 nan 0.000 0.467 399 L N -0.386 120.794 121.223 -0.071 0.000 2.585 399 L HA 0.457 4.839 4.340 0.071 0.000 0.226 399 L C 1.519 178.386 176.870 -0.005 0.000 1.113 399 L CA 0.678 55.501 54.840 -0.028 0.000 0.876 399 L CB -0.428 41.631 42.059 0.000 0.000 1.072 399 L HN 0.500 nan 8.230 nan 0.000 0.468 400 G N 1.726 110.504 108.800 -0.037 0.000 2.550 400 G HA2 -0.297 3.706 3.960 0.071 0.000 0.277 400 G HA3 -0.297 3.706 3.960 0.071 0.000 0.277 400 G C -1.853 173.095 174.900 0.081 0.000 1.190 400 G CA 0.165 45.269 45.100 0.006 0.000 0.971 400 G HN 0.172 nan 8.290 nan 0.000 0.559 401 P HA 0.186 nan 4.420 nan 0.000 0.245 401 P C 0.301 177.716 177.300 0.192 0.000 1.206 401 P CA 0.605 63.820 63.100 0.190 0.000 0.781 401 P CB 0.101 31.870 31.700 0.116 0.000 0.994 402 E N 0.709 120.991 120.200 0.137 0.000 2.398 402 E HA 0.153 4.546 4.350 0.071 0.000 0.263 402 E C 0.580 177.240 176.600 0.101 0.000 1.046 402 E CA -0.177 56.273 56.400 0.083 0.000 0.908 402 E CB 0.717 30.444 29.700 0.046 0.000 0.963 402 E HN 0.239 nan 8.360 nan 0.000 0.431 403 L N 3.035 124.232 121.223 -0.044 0.000 2.421 403 L HA 0.324 4.707 4.340 0.071 0.000 0.263 403 L C -1.883 174.888 176.870 -0.166 0.000 1.122 403 L CA -1.995 52.706 54.840 -0.233 0.000 0.804 403 L CB 0.057 41.891 42.059 -0.375 0.000 1.150 403 L HN 0.234 nan 8.230 nan 0.000 0.457 404 P HA 0.188 nan 4.420 nan 0.000 0.272 404 P C -1.229 175.991 177.300 -0.134 0.000 1.240 404 P CA -0.516 62.508 63.100 -0.128 0.000 0.791 404 P CB 0.612 32.245 31.700 -0.111 0.000 0.978 405 K N 0.864 121.215 120.400 -0.081 0.000 2.323 405 K HA 0.442 4.805 4.320 0.071 0.000 0.259 405 K C -1.597 174.950 176.600 -0.088 0.000 0.947 405 K CA -0.347 55.894 56.287 -0.077 0.000 0.819 405 K CB 0.372 32.842 32.500 -0.050 0.000 1.109 405 K HN 0.397 nan 8.250 nan 0.000 0.429 406 C N 5.026 124.271 119.300 -0.091 0.000 2.307 406 C HA 0.647 5.149 4.460 0.071 0.000 0.340 406 C C -0.268 174.724 174.990 0.003 0.000 1.275 406 C CA -0.870 58.103 59.018 -0.075 0.000 1.811 406 C CB -0.318 27.348 27.740 -0.123 0.000 2.372 406 C HN 0.603 nan 8.230 nan 0.000 0.531 407 V N 2.135 121.984 119.914 -0.109 0.000 2.815 407 V HA 0.697 4.860 4.120 0.071 0.000 0.314 407 V C -2.849 173.249 176.094 0.007 0.000 1.064 407 V CA -2.765 59.497 62.300 -0.063 0.000 0.952 407 V CB 1.351 33.014 31.823 -0.267 0.000 1.020 407 V HN 0.604 nan 8.190 nan 0.000 0.439 408 P HA 0.194 nan 4.420 nan 0.000 0.268 408 P C -0.333 177.051 177.300 0.140 0.000 1.205 408 P CA 0.032 63.061 63.100 -0.118 0.000 0.771 408 P CB 0.648 32.290 31.700 -0.097 0.000 0.858 409 V N 3.723 123.721 119.914 0.141 0.000 2.530 409 V HA 0.152 4.314 4.120 0.071 0.000 0.282 409 V C 0.713 176.896 176.094 0.148 0.000 1.048 409 V CA -0.000 62.432 62.300 0.221 0.000 0.997 409 V CB 0.267 32.183 31.823 0.155 0.000 0.987 409 V HN 0.802 nan 8.190 nan 0.000 0.477 410 C N 2.480 121.865 119.300 0.141 0.000 2.454 410 C HA 0.916 5.419 4.460 0.071 0.000 0.336 410 C C 1.313 176.382 174.990 0.133 0.000 1.189 410 C CA -0.104 58.995 59.018 0.136 0.000 1.877 410 C CB 0.429 28.236 27.740 0.112 0.000 2.348 410 C HN 1.530 nan 8.230 nan 0.000 0.508 411 G N 1.083 109.985 108.800 0.170 0.000 2.162 411 G HA2 -0.148 3.855 3.960 0.071 0.000 0.260 411 G HA3 -0.148 3.855 3.960 0.071 0.000 0.260 411 G C -0.218 174.895 174.900 0.354 0.000 0.976 411 G CA 0.325 45.533 45.100 0.180 0.000 0.655 411 G HN 1.489 nan 8.290 nan 0.000 0.533 412 V N 2.206 122.318 119.914 0.331 0.000 2.304 412 V HA 0.438 4.600 4.120 0.071 0.000 0.278 412 V C -1.623 174.642 176.094 0.286 0.000 1.018 412 V CA -1.589 60.887 62.300 0.294 0.000 0.814 412 V CB 1.469 33.384 31.823 0.153 0.000 1.021 412 V HN 0.164 nan 8.190 nan 0.000 0.440 413 P HA 0.258 nan 4.420 nan 0.000 0.272 413 P C 0.609 177.959 177.300 0.083 0.000 1.223 413 P CA -0.453 62.704 63.100 0.095 0.000 0.784 413 P CB 1.131 32.788 31.700 -0.071 0.000 0.923 414 R N 0.945 121.481 120.500 0.060 0.000 2.148 414 R HA -0.002 4.381 4.340 0.071 0.000 0.223 414 R C 0.172 176.492 176.300 0.034 0.000 1.088 414 R CA 1.408 57.554 56.100 0.076 0.000 0.985 414 R CB 0.196 30.565 30.300 0.116 0.000 0.880 414 R HN 0.559 nan 8.270 nan 0.000 0.451 415 E N 0.741 120.939 120.200 -0.004 0.000 2.260 415 E HA 0.265 4.658 4.350 0.071 0.000 0.266 415 E C -2.617 173.961 176.600 -0.037 0.000 0.887 415 E CA -2.414 53.978 56.400 -0.013 0.000 0.777 415 E CB 2.308 31.998 29.700 -0.017 0.000 1.205 415 E HN 0.089 nan 8.360 nan 0.000 0.414 416 P HA -0.024 nan 4.420 nan 0.000 0.268 416 P C -0.600 176.697 177.300 -0.005 0.000 1.205 416 P CA -0.122 62.987 63.100 0.014 0.000 0.771 416 P CB 0.533 32.258 31.700 0.043 0.000 0.858 424 I N 4.177 124.738 120.570 -0.014 0.000 2.365 424 I HA 0.412 4.625 4.170 0.071 0.000 0.291 424 I C 1.417 177.527 176.117 -0.012 0.000 1.004 424 I CA 0.280 61.572 61.300 -0.015 0.000 1.311 424 I CB 0.800 38.787 38.000 -0.022 0.000 1.401 424 I HN 0.922 nan 8.210 nan 0.000 0.491 425 G N 4.442 113.238 108.800 -0.007 0.000 2.179 425 G HA2 -0.180 3.823 3.960 0.071 0.000 0.257 425 G HA3 -0.180 3.823 3.960 0.071 0.000 0.257 425 G C 0.549 175.458 174.900 0.015 0.000 1.010 425 G CA 0.286 45.387 45.100 0.001 0.000 0.736 425 G HN 1.028 nan 8.290 nan 0.000 0.513 426 G N -0.858 107.949 108.800 0.013 0.000 2.583 426 G HA2 0.882 4.885 3.960 0.071 0.000 0.280 426 G HA3 0.882 4.885 3.960 0.071 0.000 0.280 426 G C 0.220 175.154 174.900 0.058 0.000 1.376 426 G CA 0.522 45.642 45.100 0.033 0.000 1.043 426 G HN 1.505 nan 8.290 nan 0.000 0.538 427 S N -1.100 114.669 115.700 0.115 0.000 2.667 427 S HA 0.511 5.024 4.470 0.071 0.000 0.292 427 S C -1.423 173.255 174.600 0.130 0.000 1.126 427 S CA -0.917 57.359 58.200 0.126 0.000 0.881 427 S CB 1.896 65.185 63.200 0.147 0.000 1.132 427 S HN 0.406 nan 8.310 nan 0.000 0.492 428 D N 1.344 121.805 120.400 0.102 0.000 2.493 428 D HA 0.512 5.195 4.640 0.071 0.000 0.240 428 D C -0.019 176.386 176.300 0.175 0.000 1.142 428 D CA 0.610 54.659 54.000 0.082 0.000 0.872 428 D CB 0.725 41.561 40.800 0.059 0.000 1.173 428 D HN 0.829 nan 8.370 nan 0.000 0.467 429 A N 2.163 125.040 122.820 0.095 0.000 2.413 429 A HA 0.437 4.799 4.320 0.071 0.000 0.307 429 A C -0.530 177.100 177.584 0.076 0.000 1.087 429 A CA -0.810 51.328 52.037 0.169 0.000 0.750 429 A CB 1.750 20.759 19.000 0.015 0.000 1.296 429 A HN 0.495 nan 8.150 nan 0.000 0.423 430 D N 0.757 121.220 120.400 0.106 0.000 2.217 430 D HA 0.278 4.961 4.640 0.071 0.000 0.248 430 D C 0.751 177.062 176.300 0.018 0.000 1.008 430 D CA -0.480 53.546 54.000 0.044 0.000 0.914 430 D CB 1.586 42.407 40.800 0.034 0.000 1.182 430 D HN 0.303 nan 8.370 nan 0.000 0.451 431 I N 3.096 123.669 120.570 0.005 0.000 2.454 431 I HA -0.197 4.016 4.170 0.071 0.000 0.254 431 I C 2.027 178.093 176.117 -0.086 0.000 1.156 431 I CA 1.448 62.736 61.300 -0.020 0.000 1.433 431 I CB -0.076 37.945 38.000 0.036 0.000 1.082 431 I HN 0.378 nan 8.210 nan 0.000 0.432 432 K N 0.215 120.574 120.400 -0.069 0.000 2.280 432 K HA -0.111 4.252 4.320 0.071 0.000 0.202 432 K C 1.519 178.003 176.600 -0.194 0.000 1.047 432 K CA 1.047 57.276 56.287 -0.097 0.000 0.942 432 K CB -0.253 32.223 32.500 -0.040 0.000 0.739 432 K HN 0.428 nan 8.250 nan 0.000 0.457 433 N N -0.083 118.471 118.700 -0.244 0.000 2.354 433 N HA -0.045 4.738 4.740 0.071 0.000 0.179 433 N C -0.058 174.756 175.510 -1.160 0.000 1.021 433 N CA 0.914 53.659 53.050 -0.508 0.000 0.887 433 N CB 0.294 38.570 38.487 -0.352 0.000 0.974 433 N HN 0.063 nan 8.380 nan 0.000 0.437 434 F N 0.483 120.029 119.950 -0.675 0.000 2.646 434 F HA 0.321 4.893 4.527 0.075 0.000 0.336 434 F C -1.768 173.374 175.800 -1.096 0.000 1.437 434 F CA -1.592 55.643 58.000 -1.276 0.000 1.142 434 F CB 1.798 40.258 39.000 -0.900 0.000 1.530 434 F HN -0.132 nan 8.300 nan 0.000 0.591 435 P HA -0.140 nan 4.420 nan 0.000 0.228 435 P C 0.943 178.185 177.300 -0.098 0.000 1.151 435 P CA 1.179 64.101 63.100 -0.297 0.000 0.770 435 P CB -0.143 31.470 31.700 -0.145 0.000 0.786 436 W N -0.461 120.900 121.300 0.102 0.000 3.139 436 W HA 0.338 5.037 4.660 0.065 0.000 0.260 436 W C 0.673 177.279 176.519 0.145 0.000 1.312 436 W CA -0.533 56.880 57.345 0.113 0.000 1.606 436 W CB -1.481 28.047 29.460 0.113 0.000 1.118 436 W HN -0.150 nan 8.180 nan 0.000 0.675 437 Q N 2.198 122.037 119.800 0.065 0.000 2.311 437 Q HA 0.316 4.698 4.340 0.071 0.000 0.272 437 Q C -0.789 175.398 176.000 0.311 0.000 1.012 437 Q CA 0.133 56.062 55.803 0.209 0.000 0.891 437 Q CB 1.040 29.779 28.738 0.003 0.000 1.201 437 Q HN 0.113 nan 8.270 nan 0.000 0.391 438 V N 5.330 125.475 119.914 0.385 0.000 2.680 438 V HA 0.498 4.661 4.120 0.071 0.000 0.309 438 V C -0.912 175.459 176.094 0.462 0.000 1.052 438 V CA -0.825 61.666 62.300 0.318 0.000 0.908 438 V CB 1.452 33.405 31.823 0.217 0.000 1.001 438 V HN 0.773 nan 8.190 nan 0.000 0.431 439 F N 4.627 124.626 119.950 0.081 0.000 2.458 439 F HA 0.759 5.347 4.527 0.103 0.000 0.336 439 F C -1.037 174.721 175.800 -0.070 0.000 1.114 439 F CA -1.503 56.473 58.000 -0.041 0.000 0.987 439 F CB 1.283 39.921 39.000 -0.602 0.000 1.130 439 F HN 0.314 nan 8.300 nan 0.000 0.458 440 F N 4.850 124.302 119.950 -0.831 0.000 2.427 440 F HA 0.247 4.840 4.527 0.110 0.000 0.346 440 F C 0.938 176.007 175.800 -1.219 0.000 1.120 440 F CA -0.786 56.805 58.000 -0.681 0.000 1.033 440 F CB 1.278 40.068 39.000 -0.351 0.000 1.126 440 F HN 0.520 nan 8.300 nan 0.000 0.462 441 D N -0.089 119.925 120.400 -0.644 0.000 2.350 441 D HA -0.000 4.682 4.640 0.071 0.000 0.213 441 D C -0.054 176.155 176.300 -0.152 0.000 1.031 441 D CA 0.525 54.198 54.000 -0.546 0.000 0.861 441 D CB -0.015 40.669 40.800 -0.192 0.000 0.926 441 D HN 0.302 nan 8.370 nan 0.000 0.520 442 N N 0.850 119.518 118.700 -0.054 0.000 2.629 442 N HA 0.231 5.013 4.740 0.071 0.000 0.277 442 N C -2.967 172.575 175.510 0.054 0.000 1.188 442 N CA -1.210 51.863 53.050 0.039 0.000 0.835 442 N CB 1.951 40.463 38.487 0.041 0.000 1.420 442 N HN -0.169 nan 8.380 nan 0.000 0.542 443 P HA 0.159 nan 4.420 nan 0.000 0.276 443 P C -0.124 177.251 177.300 0.126 0.000 1.252 443 P CA -0.490 62.677 63.100 0.112 0.000 0.802 443 P CB 0.812 32.584 31.700 0.120 0.000 1.035 444 W N 2.130 123.435 121.300 0.009 0.000 2.489 444 W HA 0.342 5.023 4.660 0.035 0.000 0.327 444 W C -0.831 175.727 176.519 0.064 0.000 1.436 444 W CA 0.563 57.922 57.345 0.024 0.000 1.315 444 W CB -0.188 29.361 29.460 0.148 0.000 1.373 444 W HN 0.535 nan 8.180 nan 0.000 0.557 445 A N 4.259 127.135 122.820 0.094 0.000 2.467 445 A HA 0.792 5.155 4.320 0.071 0.000 0.301 445 A C -0.705 177.038 177.584 0.265 0.000 1.126 445 A CA -0.238 51.915 52.037 0.193 0.000 0.632 445 A CB 0.591 19.560 19.000 -0.052 0.000 1.331 445 A HN 0.777 nan 8.150 nan 0.000 0.482 446 G N -2.043 106.909 108.800 0.253 0.000 3.140 446 G HA2 0.877 4.880 3.960 0.071 0.000 0.271 446 G HA3 0.877 4.880 3.960 0.071 0.000 0.271 446 G C -0.131 174.968 174.900 0.331 0.000 1.370 446 G CA -0.238 45.121 45.100 0.431 0.000 1.014 446 G HN 2.031 nan 8.290 nan 0.000 0.541 447 G N -2.342 106.722 108.800 0.440 0.000 2.548 447 G HA2 0.714 4.717 3.960 0.071 0.000 0.301 447 G HA3 0.714 4.717 3.960 0.071 0.000 0.301 447 G C -1.678 173.443 174.900 0.370 0.000 1.349 447 G CA 0.282 45.621 45.100 0.398 0.000 0.792 447 G HN 1.657 nan 8.290 nan 0.000 0.481 448 A N -0.337 122.678 122.820 0.324 0.000 2.381 448 A HA 0.676 5.039 4.320 0.071 0.000 0.299 448 A C -0.931 176.826 177.584 0.289 0.000 1.049 448 A CA -0.568 51.670 52.037 0.335 0.000 0.715 448 A CB 1.633 20.777 19.000 0.240 0.000 1.222 448 A HN 1.538 nan 8.150 nan 0.000 0.428 449 L N 3.806 125.216 121.223 0.312 0.000 2.410 449 L HA 0.390 4.773 4.340 0.071 0.000 0.273 449 L C 0.856 177.862 176.870 0.225 0.000 1.152 449 L CA 0.439 55.429 54.840 0.249 0.000 0.855 449 L CB 0.289 42.487 42.059 0.232 0.000 1.129 449 L HN 0.708 nan 8.230 nan 0.000 0.463 450 I N 1.549 122.246 120.570 0.212 0.000 4.227 450 I HA 0.370 4.583 4.170 0.071 0.000 0.334 450 I C 0.171 176.391 176.117 0.171 0.000 1.341 450 I CA -0.216 61.184 61.300 0.166 0.000 1.123 450 I CB -0.333 37.747 38.000 0.133 0.000 1.097 450 I HN 0.742 nan 8.210 nan 0.000 0.399 451 N N 0.991 119.817 118.700 0.209 0.000 3.413 451 N HA -0.041 4.742 4.740 0.071 0.000 0.273 451 N C 0.011 175.625 175.510 0.173 0.000 1.458 451 N CA -0.198 52.972 53.050 0.199 0.000 0.860 451 N CB 0.452 39.076 38.487 0.229 0.000 1.556 451 N HN -0.008 nan 8.380 nan 0.000 0.475 452 E N 0.369 120.643 120.200 0.123 0.000 2.265 452 E HA -0.178 4.215 4.350 0.071 0.000 0.196 452 E C 0.229 176.718 176.600 -0.185 0.000 0.996 452 E CA 1.612 57.986 56.400 -0.044 0.000 0.832 452 E CB -0.456 29.180 29.700 -0.105 0.000 0.756 452 E HN 0.726 nan 8.360 nan 0.000 0.491 453 Y N -1.831 118.516 120.300 0.079 0.000 2.527 453 Y HA 0.279 4.871 4.550 0.069 0.000 0.247 453 Y C -0.186 175.517 175.900 -0.328 0.000 1.138 453 Y CA -0.670 57.345 58.100 -0.143 0.000 1.228 453 Y CB 0.630 38.958 38.460 -0.219 0.000 1.252 453 Y HN -0.107 nan 8.280 nan 0.000 0.531 454 W N -0.243 121.157 121.300 0.165 0.000 3.022 454 W HA 0.658 5.357 4.660 0.065 0.000 0.335 454 W C -1.475 175.117 176.519 0.121 0.000 1.133 454 W CA -0.953 56.473 57.345 0.135 0.000 1.219 454 W CB 1.469 30.986 29.460 0.095 0.000 1.409 454 W HN -0.552 nan 8.180 nan 0.000 0.507 455 V N 4.064 124.209 119.914 0.385 0.000 2.656 455 V HA 0.447 4.610 4.120 0.071 0.000 0.307 455 V C -0.973 175.323 176.094 0.337 0.000 1.051 455 V CA -1.023 61.464 62.300 0.310 0.000 0.893 455 V CB 1.702 33.678 31.823 0.254 0.000 0.999 455 V HN 0.341 nan 8.190 nan 0.000 0.426 456 L N 4.128 125.519 121.223 0.279 0.000 2.307 456 L HA 0.862 5.245 4.340 0.071 0.000 0.282 456 L C 0.090 177.073 176.870 0.189 0.000 1.051 456 L CA 0.995 55.973 54.840 0.230 0.000 0.804 456 L CB 1.707 43.876 42.059 0.183 0.000 1.197 456 L HN 0.899 nan 8.230 nan 0.000 0.431 457 T N 2.632 117.247 114.554 0.101 0.000 2.671 457 T HA 0.802 5.194 4.350 0.071 0.000 0.300 457 T C -1.317 173.293 174.700 -0.150 0.000 1.238 457 T CA -0.039 62.033 62.100 -0.047 0.000 1.020 457 T CB 1.045 69.781 68.868 -0.220 0.000 1.503 457 T HN 0.842 nan 8.240 nan 0.000 0.497 458 A N 0.618 123.261 122.820 -0.295 0.000 2.354 458 A HA 0.715 5.078 4.320 0.071 0.000 0.269 458 A C 1.556 178.823 177.584 -0.529 0.000 1.109 458 A CA 0.291 52.098 52.037 -0.384 0.000 0.800 458 A CB 0.168 18.871 19.000 -0.495 0.000 1.045 458 A HN 1.259 nan 8.150 nan 0.000 0.489 459 A N 1.073 123.484 122.820 -0.682 0.000 1.933 459 A HA -0.177 4.186 4.320 0.071 0.000 0.218 459 A C 1.826 178.888 177.584 -0.869 0.000 1.175 459 A CA 1.858 53.340 52.037 -0.925 0.000 0.628 459 A CB -1.062 16.929 19.000 -1.681 0.000 0.814 459 A HN 1.109 nan 8.150 nan 0.000 0.444 460 H N -1.139 117.452 119.070 -0.799 0.000 2.491 460 H HA -0.010 4.557 4.556 0.018 0.000 0.290 460 H C 1.643 176.910 175.328 -0.103 0.000 1.050 460 H CA 1.510 57.446 56.048 -0.186 0.000 1.309 460 H CB -0.481 29.395 29.762 0.189 0.000 1.392 460 H HN 0.244 nan 8.280 nan 0.000 0.554 461 V N 1.792 121.393 119.914 -0.521 0.000 2.453 461 V HA -0.170 3.993 4.120 0.071 0.000 0.247 461 V C 2.740 178.674 176.094 -0.267 0.000 1.048 461 V CA 1.434 63.487 62.300 -0.411 0.000 1.049 461 V CB 0.061 31.494 31.823 -0.650 0.000 0.672 461 V HN 0.574 nan 8.190 nan 0.000 0.457 462 V N -1.100 118.655 119.914 -0.264 0.000 3.578 462 V HA 0.148 4.311 4.120 0.071 0.000 0.290 462 V C 2.038 178.086 176.094 -0.076 0.000 1.376 462 V CA 0.780 62.994 62.300 -0.143 0.000 1.083 462 V CB -0.249 31.503 31.823 -0.119 0.000 0.911 462 V HN 0.714 nan 8.190 nan 0.000 0.433 463 E N 2.723 122.891 120.200 -0.053 0.000 2.085 463 E HA -0.139 4.253 4.350 0.071 0.000 0.194 463 E C 1.853 178.485 176.600 0.052 0.000 0.994 463 E CA 1.921 58.352 56.400 0.052 0.000 0.801 463 E CB -0.554 29.282 29.700 0.226 0.000 0.743 463 E HN 0.582 nan 8.360 nan 0.000 0.453 464 G N 0.444 109.270 108.800 0.044 0.000 3.337 464 G HA2 0.013 4.015 3.960 0.071 0.000 0.246 464 G HA3 0.013 4.015 3.960 0.071 0.000 0.246 464 G C -0.020 174.891 174.900 0.019 0.000 1.131 464 G CA -0.337 44.785 45.100 0.036 0.000 0.773 464 G HN 0.099 nan 8.290 nan 0.000 0.544 465 N N 0.252 118.955 118.700 0.004 0.000 2.685 465 N HA 0.186 4.969 4.740 0.071 0.000 0.252 465 N C 0.713 176.213 175.510 -0.016 0.000 1.261 465 N CA -0.566 52.485 53.050 0.002 0.000 0.768 465 N CB 0.829 39.329 38.487 0.021 0.000 1.304 465 N HN -0.162 nan 8.380 nan 0.000 0.536 466 R N 1.147 121.625 120.500 -0.038 0.000 2.313 466 R HA 0.083 4.465 4.340 0.071 0.000 0.199 466 R C -0.250 175.999 176.300 -0.085 0.000 0.958 466 R CA 0.322 56.372 56.100 -0.083 0.000 1.047 466 R CB -0.227 30.007 30.300 -0.111 0.000 0.955 466 R HN 0.674 nan 8.270 nan 0.000 0.481 467 E N 0.326 120.498 120.200 -0.047 0.000 3.935 467 E HA 0.255 4.647 4.350 0.071 0.000 0.226 467 E C -2.545 174.033 176.600 -0.035 0.000 1.220 467 E CA -1.763 54.608 56.400 -0.048 0.000 1.226 467 E CB 0.812 30.485 29.700 -0.046 0.000 1.237 467 E HN -0.090 nan 8.360 nan 0.000 0.417 468 P HA 0.008 nan 4.420 nan 0.000 0.271 468 P C -0.043 177.185 177.300 -0.120 0.000 1.216 468 P CA 0.120 63.230 63.100 0.018 0.000 0.771 468 P CB 1.015 32.850 31.700 0.226 0.000 0.864 469 T N 1.557 116.014 114.554 -0.160 0.000 2.817 469 T HA 0.623 5.015 4.350 0.071 0.000 0.293 469 T C 0.296 174.669 174.700 -0.546 0.000 0.964 469 T CA -0.608 61.301 62.100 -0.319 0.000 1.085 469 T CB 0.412 69.145 68.868 -0.226 0.000 0.921 469 T HN 0.314 nan 8.240 nan 0.000 0.502 470 M N 2.396 121.540 119.600 -0.759 0.000 2.530 470 M HA 0.557 5.080 4.480 0.071 0.000 0.307 470 M C -1.586 174.201 176.300 -0.855 0.000 1.161 470 M CA -0.874 53.922 55.300 -0.839 0.000 0.903 470 M CB 2.373 34.492 32.600 -0.803 0.000 1.711 470 M HN 0.650 nan 8.290 nan 0.000 0.451 471 Y N 0.520 120.668 120.300 -0.253 0.000 2.477 471 Y HA 0.771 5.358 4.550 0.062 0.000 0.347 471 Y C -0.401 175.459 175.900 -0.067 0.000 0.981 471 Y CA -1.084 56.938 58.100 -0.129 0.000 1.033 471 Y CB 1.903 40.310 38.460 -0.088 0.000 1.245 471 Y HN 0.481 nan 8.280 nan 0.000 0.455 472 V N -1.581 118.388 119.914 0.091 0.000 3.130 472 V HA 0.954 5.117 4.120 0.071 0.000 0.310 472 V C 0.377 176.511 176.094 0.067 0.000 1.158 472 V CA -0.576 61.776 62.300 0.085 0.000 1.029 472 V CB 1.410 33.260 31.823 0.045 0.000 1.057 472 V HN 1.260 nan 8.190 nan 0.000 0.436 473 G N 0.958 109.797 108.800 0.065 0.000 2.157 473 G HA2 -0.164 3.839 3.960 0.071 0.000 0.248 473 G HA3 -0.164 3.839 3.960 0.071 0.000 0.248 473 G C 0.182 175.103 174.900 0.035 0.000 0.979 473 G CA 0.335 45.453 45.100 0.031 0.000 0.650 473 G HN 1.343 nan 8.290 nan 0.000 0.529 474 S N -0.995 114.743 115.700 0.063 0.000 2.526 474 S HA 0.630 5.143 4.470 0.071 0.000 0.293 474 S C 1.066 175.749 174.600 0.139 0.000 1.092 474 S CA 0.182 58.411 58.200 0.048 0.000 0.980 474 S CB 1.935 65.121 63.200 -0.023 0.000 1.048 474 S HN 0.236 nan 8.310 nan 0.000 0.483 475 T N 1.569 116.193 114.554 0.117 0.000 2.904 475 T HA 0.015 4.407 4.350 0.071 0.000 0.267 475 T C 0.970 175.839 174.700 0.282 0.000 1.059 475 T CA 0.943 63.150 62.100 0.178 0.000 1.137 475 T CB 0.080 69.000 68.868 0.085 0.000 0.879 475 T HN 0.496 nan 8.240 nan 0.000 0.467 476 S N 0.895 116.660 115.700 0.108 0.000 2.565 476 S HA 0.340 4.853 4.470 0.071 0.000 0.290 476 S C 1.232 175.667 174.600 -0.276 0.000 1.150 476 S CA -0.804 57.401 58.200 0.009 0.000 1.058 476 S CB 1.511 64.696 63.200 -0.024 0.000 1.032 476 S HN 0.172 nan 8.310 nan 0.000 0.510 477 V N 2.081 121.658 119.914 -0.560 0.000 3.541 477 V HA 0.271 4.433 4.120 0.071 0.000 0.267 477 V C 0.662 176.423 176.094 -0.555 0.000 1.213 477 V CA 0.383 62.108 62.300 -0.958 0.000 1.149 477 V CB -1.142 29.631 31.823 -1.750 0.000 0.822 477 V HN 0.779 nan 8.190 nan 0.000 0.462 487 M N 6.530 126.092 119.600 -0.063 0.000 2.144 487 M HA 0.367 4.890 4.480 0.071 0.000 0.356 487 M C -1.338 174.799 176.300 -0.271 0.000 1.217 487 M CA -0.584 54.539 55.300 -0.294 0.000 1.087 487 M CB 0.525 32.970 32.600 -0.259 0.000 1.609 487 M HN 0.523 nan 8.290 nan 0.000 0.467 488 L N 4.289 125.301 121.223 -0.352 0.000 2.322 488 L HA 0.545 4.927 4.340 0.071 0.000 0.279 488 L C -0.209 176.505 176.870 -0.261 0.000 1.036 488 L CA -0.775 53.912 54.840 -0.255 0.000 0.807 488 L CB 1.821 43.740 42.059 -0.233 0.000 1.226 488 L HN 0.643 nan 8.230 nan 0.000 0.433 489 T N 2.914 117.360 114.554 -0.180 0.000 2.794 489 T HA 0.415 4.808 4.350 0.071 0.000 0.280 489 T C -2.506 172.123 174.700 -0.119 0.000 0.987 489 T CA -1.288 60.723 62.100 -0.149 0.000 0.993 489 T CB 1.655 70.459 68.868 -0.106 0.000 0.939 489 T HN 0.371 nan 8.240 nan 0.000 0.449 490 P HA 0.288 nan 4.420 nan 0.000 0.282 490 P C 0.319 177.584 177.300 -0.058 0.000 1.249 490 P CA -0.341 62.710 63.100 -0.081 0.000 0.806 490 P CB 1.822 33.479 31.700 -0.071 0.000 0.984 491 E N 1.160 121.333 120.200 -0.045 0.000 2.175 491 E HA -0.006 4.387 4.350 0.071 0.000 0.195 491 E C -0.273 176.351 176.600 0.039 0.000 0.934 491 E CA 0.272 56.662 56.400 -0.016 0.000 0.870 491 E CB 0.379 30.059 29.700 -0.034 0.000 0.838 491 E HN 0.614 nan 8.360 nan 0.000 0.474 492 H N -1.285 117.723 119.070 -0.103 0.000 3.094 492 H HA 0.366 4.971 4.556 0.081 0.000 0.346 492 H C -1.923 173.299 175.328 -0.176 0.000 1.238 492 H CA -0.731 55.201 56.048 -0.194 0.000 1.209 492 H CB 1.784 31.344 29.762 -0.337 0.000 1.911 492 H HN -0.086 nan 8.280 nan 0.000 0.540 493 V N 4.880 124.371 119.914 -0.705 0.000 2.370 493 V HA 0.320 4.483 4.120 0.071 0.000 0.283 493 V C -0.747 175.130 176.094 -0.362 0.000 1.023 493 V CA -0.414 61.705 62.300 -0.301 0.000 0.857 493 V CB 0.679 32.385 31.823 -0.194 0.000 0.985 493 V HN 0.548 nan 8.190 nan 0.000 0.443 494 F N 5.370 125.454 119.950 0.224 0.000 2.332 494 F HA 0.557 5.127 4.527 0.071 0.000 0.368 494 F C 0.336 176.366 175.800 0.383 0.000 1.110 494 F CA -0.431 57.780 58.000 0.352 0.000 1.087 494 F CB 0.889 40.132 39.000 0.406 0.000 1.235 494 F HN 0.244 nan 8.300 nan 0.000 0.470 495 I N 2.623 123.422 120.570 0.381 0.000 2.440 495 I HA 0.161 4.373 4.170 0.071 0.000 0.294 495 I C 0.345 176.601 176.117 0.232 0.000 0.995 495 I CA -0.848 60.594 61.300 0.237 0.000 1.306 495 I CB 1.064 39.124 38.000 0.100 0.000 1.407 495 I HN 0.548 nan 8.210 nan 0.000 0.501 496 H N 8.105 127.075 119.070 -0.167 0.000 3.001 496 H HA 0.038 4.634 4.556 0.068 0.000 0.334 496 H C -1.533 173.715 175.328 -0.134 0.000 1.034 496 H CA -0.672 55.042 56.048 -0.557 0.000 1.420 496 H CB 0.962 30.215 29.762 -0.849 0.000 1.405 496 H HN 0.303 nan 8.280 nan 0.000 0.593 497 P HA -0.062 nan 4.420 nan 0.000 0.230 497 P C 0.967 178.305 177.300 0.063 0.000 1.158 497 P CA 1.361 64.404 63.100 -0.094 0.000 0.769 497 P CB 0.186 31.814 31.700 -0.120 0.000 0.807 498 G N -1.534 107.438 108.800 0.287 0.000 2.985 498 G HA2 -0.107 3.896 3.960 0.071 0.000 0.209 498 G HA3 -0.107 3.896 3.960 0.071 0.000 0.209 498 G C 0.064 175.122 174.900 0.263 0.000 1.165 498 G CA -0.437 44.842 45.100 0.298 0.000 0.776 498 G HN 0.284 nan 8.290 nan 0.000 0.541 499 W N 1.930 123.270 121.300 0.067 0.000 2.304 499 W HA 0.398 5.092 4.660 0.057 0.000 0.313 499 W C -0.231 176.270 176.519 -0.029 0.000 1.323 499 W CA -0.786 56.555 57.345 -0.006 0.000 1.223 499 W CB 0.624 30.076 29.460 -0.014 0.000 1.237 499 W HN -0.126 nan 8.180 nan 0.000 0.535 500 K N 6.705 126.702 120.400 -0.672 0.000 2.338 500 K HA 0.206 4.568 4.320 0.071 0.000 0.290 500 K C -0.294 175.854 176.600 -0.753 0.000 1.069 500 K CA -0.249 55.679 56.287 -0.598 0.000 0.941 500 K CB 0.294 32.457 32.500 -0.561 0.000 1.023 500 K HN 0.525 nan 8.250 nan 0.000 0.477 501 L N 5.739 126.761 121.223 -0.336 0.000 2.371 501 L HA 0.315 4.698 4.340 0.071 0.000 0.272 501 L C -0.154 176.597 176.870 -0.198 0.000 1.124 501 L CA -0.479 54.250 54.840 -0.184 0.000 0.816 501 L CB 0.586 42.639 42.059 -0.011 0.000 1.129 501 L HN 0.549 nan 8.230 nan 0.000 0.448 502 L N 1.448 122.576 121.223 -0.159 0.000 2.354 502 L HA 0.495 4.878 4.340 0.071 0.000 0.264 502 L C 0.839 177.660 176.870 -0.081 0.000 1.008 502 L CA -0.483 54.268 54.840 -0.150 0.000 0.819 502 L CB 1.939 43.878 42.059 -0.199 0.000 1.339 502 L HN 0.733 nan 8.230 nan 0.000 0.420 503 A N 1.915 124.690 122.820 -0.076 0.000 1.897 503 A HA 0.074 4.437 4.320 0.071 0.000 0.215 503 A C 0.705 178.263 177.584 -0.043 0.000 1.181 503 A CA 0.984 52.992 52.037 -0.048 0.000 0.620 503 A CB 0.024 18.996 19.000 -0.047 0.000 0.821 503 A HN 0.341 nan 8.150 nan 0.000 0.443 504 V N 1.686 121.564 119.914 -0.060 0.000 2.266 504 V HA 0.198 4.361 4.120 0.071 0.000 0.271 504 V C -1.687 174.366 176.094 -0.068 0.000 1.032 504 V CA -0.934 61.336 62.300 -0.051 0.000 0.806 504 V CB 1.129 32.922 31.823 -0.051 0.000 1.052 504 V HN 0.334 nan 8.190 nan 0.000 0.449 505 P HA -0.094 nan 4.420 nan 0.000 0.218 505 P C 0.451 177.724 177.300 -0.046 0.000 1.149 505 P CA 0.730 63.800 63.100 -0.050 0.000 0.817 505 P CB 0.619 32.330 31.700 0.018 0.000 0.785 506 E N -0.562 119.627 120.200 -0.017 0.000 2.398 506 E HA 0.362 4.754 4.350 0.071 0.000 0.263 506 E C 1.401 177.981 176.600 -0.034 0.000 1.046 506 E CA 1.038 57.438 56.400 -0.002 0.000 0.908 506 E CB -0.537 29.169 29.700 0.009 0.000 0.963 506 E HN 0.241 nan 8.360 nan 0.000 0.431 507 G N 1.911 110.699 108.800 -0.019 0.000 2.179 507 G HA2 -0.398 3.605 3.960 0.071 0.000 0.260 507 G HA3 -0.398 3.605 3.960 0.071 0.000 0.260 507 G C 0.366 175.188 174.900 -0.129 0.000 0.977 507 G CA 0.360 45.424 45.100 -0.060 0.000 0.641 507 G HN 0.525 nan 8.290 nan 0.000 0.533 508 R N 0.607 121.009 120.500 -0.164 0.000 2.640 508 R HA 0.362 4.745 4.340 0.071 0.000 0.270 508 R C 1.532 177.655 176.300 -0.294 0.000 1.024 508 R CA 1.273 57.168 56.100 -0.342 0.000 1.085 508 R CB 0.236 30.172 30.300 -0.607 0.000 0.963 508 R HN 0.396 nan 8.270 nan 0.000 0.426 509 T N -0.549 113.772 114.554 -0.387 0.000 3.043 509 T HA 0.101 4.494 4.350 0.071 0.000 0.272 509 T C 0.072 174.578 174.700 -0.324 0.000 0.990 509 T CA -0.486 61.384 62.100 -0.383 0.000 0.897 509 T CB 0.117 68.659 68.868 -0.544 0.000 1.111 509 T HN 0.501 nan 8.240 nan 0.000 0.529 510 N N 0.642 119.058 118.700 -0.472 0.000 2.626 510 N HA 0.369 5.152 4.740 0.071 0.000 0.249 510 N C -1.103 174.060 175.510 -0.579 0.000 1.021 510 N CA -1.258 51.543 53.050 -0.416 0.000 0.886 510 N CB 0.499 38.773 38.487 -0.355 0.000 1.149 510 N HN 0.129 nan 8.380 nan 0.000 0.517 511 F N 0.171 119.885 119.950 -0.395 0.000 2.645 511 F HA 0.234 4.789 4.527 0.047 0.000 0.300 511 F C 0.915 176.804 175.800 0.149 0.000 1.115 511 F CA -0.594 57.342 58.000 -0.106 0.000 1.355 511 F CB -0.032 38.810 39.000 -0.264 0.000 1.026 511 F HN 0.334 nan 8.300 nan 0.000 0.536 512 D N 0.875 121.359 120.400 0.141 0.000 2.443 512 D HA -0.054 4.629 4.640 0.071 0.000 0.239 512 D C 0.574 177.044 176.300 0.283 0.000 1.136 512 D CA 0.797 54.914 54.000 0.195 0.000 0.879 512 D CB 0.311 41.169 40.800 0.097 0.000 1.195 512 D HN 0.111 nan 8.370 nan 0.000 0.443 513 N N 1.978 120.816 118.700 0.230 0.000 2.740 513 N HA -0.227 4.556 4.740 0.071 0.000 0.248 513 N C -0.976 174.551 175.510 0.028 0.000 1.062 513 N CA 0.521 53.605 53.050 0.056 0.000 0.704 513 N CB -1.100 37.434 38.487 0.079 0.000 0.968 513 N HN 0.499 nan 8.380 nan 0.000 0.547 514 D N 1.198 121.635 120.400 0.063 0.000 2.551 514 D HA 0.450 5.133 4.640 0.071 0.000 0.223 514 D C 0.040 176.134 176.300 -0.344 0.000 1.144 514 D CA 0.102 54.010 54.000 -0.153 0.000 1.025 514 D CB -0.218 40.691 40.800 0.182 0.000 1.085 514 D HN 0.490 nan 8.370 nan 0.000 0.506 515 I N 0.942 121.236 120.570 -0.460 0.000 2.787 515 I HA 0.641 4.854 4.170 0.071 0.000 0.294 515 I C -1.877 174.110 176.117 -0.215 0.000 1.365 515 I CA -0.516 60.568 61.300 -0.360 0.000 1.029 515 I CB 1.695 39.373 38.000 -0.537 0.000 1.313 515 I HN 0.255 nan 8.210 nan 0.000 0.431 516 A N 6.833 129.648 122.820 -0.009 0.000 2.606 516 A HA 0.849 5.212 4.320 0.071 0.000 0.293 516 A C -2.187 175.604 177.584 0.346 0.000 1.082 516 A CA -0.553 51.609 52.037 0.208 0.000 0.685 516 A CB 1.825 20.842 19.000 0.028 0.000 1.284 516 A HN 0.630 nan 8.150 nan 0.000 0.408 517 L N 0.720 122.243 121.223 0.500 0.000 2.362 517 L HA 0.682 5.065 4.340 0.071 0.000 0.271 517 L C -1.046 176.162 176.870 0.563 0.000 1.002 517 L CA -1.047 54.087 54.840 0.489 0.000 0.818 517 L CB 2.258 44.555 42.059 0.397 0.000 1.298 517 L HN 0.475 nan 8.230 nan 0.000 0.420 518 V N 2.825 123.033 119.914 0.491 0.000 2.378 518 V HA 0.421 4.583 4.120 0.071 0.000 0.288 518 V C -0.053 176.146 176.094 0.174 0.000 1.016 518 V CA -0.661 61.837 62.300 0.331 0.000 0.840 518 V CB 1.504 33.470 31.823 0.239 0.000 0.994 518 V HN 0.671 nan 8.190 nan 0.000 0.431 519 R N 4.752 125.231 120.500 -0.035 0.000 2.308 519 R HA 0.621 5.004 4.340 0.071 0.000 0.305 519 R C -0.890 175.238 176.300 -0.287 0.000 1.053 519 R CA -0.472 55.232 56.100 -0.660 0.000 0.957 519 R CB 0.700 30.532 30.300 -0.780 0.000 1.022 519 R HN 0.696 nan 8.270 nan 0.000 0.461 520 L N 4.391 125.463 121.223 -0.253 0.000 2.379 520 L HA 0.293 4.676 4.340 0.071 0.000 0.269 520 L C 1.362 178.228 176.870 -0.007 0.000 1.084 520 L CA -0.629 54.154 54.840 -0.095 0.000 0.802 520 L CB 1.380 43.390 42.059 -0.081 0.000 1.175 520 L HN 0.715 nan 8.230 nan 0.000 0.448 521 K N 0.098 120.489 120.400 -0.014 0.000 2.062 521 K HA -0.000 4.362 4.320 0.071 0.000 0.205 521 K C -0.265 176.394 176.600 0.098 0.000 1.051 521 K CA 0.937 57.235 56.287 0.018 0.000 0.941 521 K CB 0.174 32.663 32.500 -0.017 0.000 0.719 521 K HN 0.591 nan 8.250 nan 0.000 0.440 522 D N 0.212 120.633 120.400 0.036 0.000 2.433 522 D HA 0.254 4.937 4.640 0.071 0.000 0.236 522 D C -2.605 173.551 176.300 -0.239 0.000 1.026 522 D CA -1.848 52.148 54.000 -0.007 0.000 0.884 522 D CB 1.725 42.497 40.800 -0.046 0.000 1.384 522 D HN -0.089 nan 8.370 nan 0.000 0.477 523 P HA 0.068 nan 4.420 nan 0.000 0.271 523 P C -0.188 176.919 177.300 -0.322 0.000 1.216 523 P CA -0.310 62.350 63.100 -0.732 0.000 0.771 523 P CB 0.737 32.082 31.700 -0.591 0.000 0.864 524 V N 3.913 123.672 119.914 -0.259 0.000 2.530 524 V HA 0.105 4.268 4.120 0.071 0.000 0.282 524 V C 0.889 176.957 176.094 -0.043 0.000 1.048 524 V CA -0.213 62.016 62.300 -0.119 0.000 0.997 524 V CB 0.558 32.333 31.823 -0.079 0.000 0.987 524 V HN 0.490 nan 8.190 nan 0.000 0.477 525 K N 6.281 126.671 120.400 -0.017 0.000 2.339 525 K HA 0.317 4.679 4.320 0.071 0.000 0.286 525 K C -0.247 176.377 176.600 0.039 0.000 1.050 525 K CA -0.051 56.269 56.287 0.054 0.000 0.956 525 K CB 0.405 32.916 32.500 0.019 0.000 0.990 525 K HN 0.464 nan 8.250 nan 0.000 0.475 526 M N 2.747 122.405 119.600 0.096 0.000 2.288 526 M HA 0.524 5.047 4.480 0.071 0.000 0.334 526 M C 0.680 176.843 176.300 -0.230 0.000 1.150 526 M CA -0.379 54.863 55.300 -0.097 0.000 1.118 526 M CB 0.710 33.133 32.600 -0.294 0.000 1.501 526 M HN 0.845 nan 8.290 nan 0.000 0.462 527 G N 1.574 110.070 108.800 -0.506 0.000 2.490 527 G HA2 0.496 4.498 3.960 0.071 0.000 0.308 527 G HA3 0.496 4.498 3.960 0.071 0.000 0.308 527 G C -2.708 171.649 174.900 -0.905 0.000 1.286 527 G CA -0.551 43.973 45.100 -0.961 0.000 0.825 527 G HN 0.353 nan 8.290 nan 0.000 0.479 528 P HA -0.042 nan 4.420 nan 0.000 0.219 528 P C 1.468 178.717 177.300 -0.085 0.000 1.146 528 P CA 2.396 65.419 63.100 -0.128 0.000 0.808 528 P CB 0.052 31.759 31.700 0.012 0.000 0.779 529 T N -4.684 109.799 114.554 -0.118 0.000 3.044 529 T HA 0.277 4.670 4.350 0.071 0.000 0.260 529 T C 0.349 175.010 174.700 -0.065 0.000 1.019 529 T CA -0.192 61.865 62.100 -0.071 0.000 0.921 529 T CB -0.174 68.668 68.868 -0.043 0.000 1.053 529 T HN -0.175 nan 8.240 nan 0.000 0.533 530 V N 2.509 122.370 119.914 -0.089 0.000 2.524 530 V HA 0.753 4.916 4.120 0.071 0.000 0.297 530 V C -0.798 175.279 176.094 -0.029 0.000 1.035 530 V CA -0.555 61.720 62.300 -0.041 0.000 0.867 530 V CB 1.478 33.277 31.823 -0.041 0.000 1.004 530 V HN 0.679 nan 8.190 nan 0.000 0.426 531 S N 4.875 120.612 115.700 0.062 0.000 2.552 531 S HA 0.783 5.296 4.470 0.071 0.000 0.272 531 S C -3.436 171.311 174.600 0.244 0.000 1.150 531 S CA -1.407 56.861 58.200 0.114 0.000 0.849 531 S CB 2.665 65.950 63.200 0.140 0.000 1.113 531 S HN 0.385 nan 8.310 nan 0.000 0.458 532 P HA 0.497 nan 4.420 nan 0.000 0.276 532 P C -0.646 176.811 177.300 0.263 0.000 1.252 532 P CA -0.646 62.600 63.100 0.245 0.000 0.802 532 P CB 0.511 32.307 31.700 0.160 0.000 1.035 533 I N 0.589 121.227 120.570 0.114 0.000 2.577 533 I HA 0.298 4.511 4.170 0.071 0.000 0.305 533 I C -0.224 175.846 176.117 -0.079 0.000 0.986 533 I CA -0.836 60.330 61.300 -0.223 0.000 1.189 533 I CB 1.022 38.530 38.000 -0.819 0.000 1.355 533 I HN 0.335 nan 8.210 nan 0.000 0.476 534 C N 5.768 125.037 119.300 -0.052 0.000 2.580 534 C HA 0.379 4.882 4.460 0.071 0.000 0.371 534 C C 0.372 175.399 174.990 0.063 0.000 1.308 534 C CA -0.585 58.453 59.018 0.034 0.000 2.428 534 C CB 0.203 27.991 27.740 0.080 0.000 2.529 534 C HN 0.536 nan 8.230 nan 0.000 0.657 535 L N 2.224 123.469 121.223 0.037 0.000 2.358 535 L HA 0.445 4.827 4.340 0.071 0.000 0.268 535 L C -2.065 174.758 176.870 -0.078 0.000 1.032 535 L CA -1.514 53.347 54.840 0.034 0.000 0.805 535 L CB 0.805 42.853 42.059 -0.018 0.000 1.253 535 L HN 0.401 nan 8.230 nan 0.000 0.452 536 P HA 0.169 nan 4.420 nan 0.000 0.274 536 P C -0.310 176.470 177.300 -0.866 0.000 1.231 536 P CA -0.286 62.430 63.100 -0.641 0.000 0.790 536 P CB 0.673 32.282 31.700 -0.151 0.000 0.951 537 G N -0.233 107.476 108.800 -1.818 0.000 2.557 537 G HA2 0.405 4.407 3.960 0.071 0.000 0.292 537 G HA3 0.405 4.407 3.960 0.071 0.000 0.292 537 G C 0.674 175.283 174.900 -0.484 0.000 1.237 537 G CA -0.239 44.305 45.100 -0.926 0.000 0.978 537 G HN 0.505 nan 8.290 nan 0.000 0.498 538 T N -2.610 111.836 114.554 -0.180 0.000 3.086 538 T HA 0.200 4.593 4.350 0.071 0.000 0.250 538 T C 1.366 176.088 174.700 0.036 0.000 1.074 538 T CA 0.523 62.591 62.100 -0.053 0.000 0.988 538 T CB -0.282 68.564 68.868 -0.037 0.000 0.988 538 T HN 0.696 nan 8.240 nan 0.000 0.530 539 S N 1.827 117.587 115.700 0.100 0.000 2.600 539 S HA 0.251 4.764 4.470 0.071 0.000 0.265 539 S C 1.625 176.309 174.600 0.139 0.000 1.325 539 S CA -0.072 58.197 58.200 0.116 0.000 1.002 539 S CB 1.129 64.397 63.200 0.114 0.000 0.921 539 S HN 0.451 nan 8.310 nan 0.000 0.554 540 S N -0.158 115.585 115.700 0.071 0.000 2.500 540 S HA -0.113 4.399 4.470 0.071 0.000 0.239 540 S C 0.736 175.346 174.600 0.017 0.000 0.989 540 S CA 0.915 59.145 58.200 0.049 0.000 0.951 540 S CB -0.715 62.500 63.200 0.026 0.000 0.759 540 S HN 0.728 nan 8.310 nan 0.000 0.523 541 D N 0.657 121.039 120.400 -0.029 0.000 2.310 541 D HA -0.024 4.658 4.640 0.071 0.000 0.212 541 D C 0.448 176.521 176.300 -0.379 0.000 0.965 541 D CA 0.884 54.764 54.000 -0.200 0.000 0.879 541 D CB -0.335 40.287 40.800 -0.298 0.000 0.921 541 D HN 0.643 nan 8.370 nan 0.000 0.510 542 Y N 0.261 120.538 120.300 -0.039 0.000 2.493 542 Y HA 0.168 4.761 4.550 0.071 0.000 0.275 542 Y C 0.287 176.224 175.900 0.061 0.000 1.183 542 Y CA -0.512 57.574 58.100 -0.024 0.000 1.258 542 Y CB -0.071 38.325 38.460 -0.106 0.000 1.108 542 Y HN -0.234 nan 8.280 nan 0.000 0.521 543 N N 1.560 120.328 118.700 0.114 0.000 2.408 543 N HA 0.194 4.977 4.740 0.071 0.000 0.257 543 N C -0.491 175.080 175.510 0.103 0.000 1.064 543 N CA -0.016 53.100 53.050 0.109 0.000 0.952 543 N CB 0.859 39.388 38.487 0.069 0.000 1.093 543 N HN 0.224 nan 8.380 nan 0.000 0.490 544 L N 2.222 123.527 121.223 0.137 0.000 2.439 544 L HA 0.278 4.660 4.340 0.071 0.000 0.269 544 L C 0.820 177.743 176.870 0.088 0.000 1.179 544 L CA 0.212 55.131 54.840 0.131 0.000 0.828 544 L CB 0.396 42.553 42.059 0.164 0.000 1.106 544 L HN 0.304 nan 8.230 nan 0.000 0.467 545 M N 1.082 120.728 119.600 0.077 0.000 2.662 545 M HA 0.274 4.797 4.480 0.071 0.000 0.310 545 M C -0.637 175.698 176.300 0.059 0.000 1.204 545 M CA -0.938 54.395 55.300 0.055 0.000 0.891 545 M CB 1.923 34.547 32.600 0.040 0.000 1.732 545 M HN 0.450 nan 8.290 nan 0.000 0.467 546 D N 0.626 121.053 120.400 0.045 0.000 2.493 546 D HA 0.170 4.853 4.640 0.071 0.000 0.240 546 D C 1.085 177.417 176.300 0.052 0.000 1.142 546 D CA 2.180 56.208 54.000 0.046 0.000 0.872 546 D CB 0.688 41.507 40.800 0.032 0.000 1.173 546 D HN 0.794 nan 8.370 nan 0.000 0.467 547 G N 3.515 112.354 108.800 0.065 0.000 2.217 547 G HA2 -0.245 3.758 3.960 0.071 0.000 0.246 547 G HA3 -0.245 3.758 3.960 0.071 0.000 0.246 547 G C 0.153 175.096 174.900 0.072 0.000 0.990 547 G CA 0.205 45.344 45.100 0.065 0.000 0.627 547 G HN 0.630 nan 8.290 nan 0.000 0.522 548 D N 0.945 121.395 120.400 0.084 0.000 2.455 548 D HA 0.393 5.076 4.640 0.071 0.000 0.241 548 D C 1.116 177.479 176.300 0.105 0.000 1.138 548 D CA 0.326 54.378 54.000 0.086 0.000 0.877 548 D CB 0.649 41.510 40.800 0.103 0.000 1.187 548 D HN 0.391 nan 8.370 nan 0.000 0.451 549 L N 1.551 122.808 121.223 0.057 0.000 2.312 549 L HA 0.629 5.011 4.340 0.071 0.000 0.281 549 L C 1.084 177.891 176.870 -0.106 0.000 1.070 549 L CA -0.512 54.347 54.840 0.032 0.000 0.805 549 L CB 1.546 43.626 42.059 0.035 0.000 1.174 549 L HN 0.313 nan 8.230 nan 0.000 0.434 550 G N 2.628 111.270 108.800 -0.263 0.000 2.642 550 G HA2 0.715 4.718 3.960 0.071 0.000 0.293 550 G HA3 0.715 4.718 3.960 0.071 0.000 0.293 550 G C -1.458 173.153 174.900 -0.482 0.000 1.341 550 G CA -0.666 43.935 45.100 -0.833 0.000 0.916 550 G HN 0.355 nan 8.290 nan 0.000 0.474 551 L N 0.686 121.670 121.223 -0.400 0.000 2.334 551 L HA 0.642 5.025 4.340 0.071 0.000 0.276 551 L C -0.031 176.764 176.870 -0.125 0.000 1.014 551 L CA -0.949 53.820 54.840 -0.119 0.000 0.815 551 L CB 1.862 43.966 42.059 0.074 0.000 1.268 551 L HN 0.573 nan 8.230 nan 0.000 0.428 552 I N 0.011 120.516 120.570 -0.108 0.000 2.603 552 I HA 0.837 5.050 4.170 0.071 0.000 0.300 552 I C -0.345 175.523 176.117 -0.415 0.000 1.017 552 I CA -0.395 60.848 61.300 -0.094 0.000 1.098 552 I CB 2.201 40.254 38.000 0.089 0.000 1.279 552 I HN 0.601 nan 8.210 nan 0.000 0.437 553 S N 2.554 117.962 115.700 -0.487 0.000 2.541 553 S HA 1.017 5.529 4.470 0.071 0.000 0.271 553 S C -0.473 173.828 174.600 -0.498 0.000 1.133 553 S CA -0.289 57.417 58.200 -0.822 0.000 0.876 553 S CB 1.757 63.981 63.200 -1.626 0.000 1.105 553 S HN 1.569 nan 8.310 nan 0.000 0.470 554 G N 0.205 108.663 108.800 -0.570 0.000 2.313 554 G HA2 0.401 4.404 3.960 0.071 0.000 0.296 554 G HA3 0.401 4.404 3.960 0.071 0.000 0.296 554 G C -1.517 173.173 174.900 -0.350 0.000 1.356 554 G CA -0.784 44.098 45.100 -0.364 0.000 0.833 554 G HN 0.652 nan 8.290 nan 0.000 0.552 555 W N 1.295 122.701 121.300 0.176 0.000 2.862 555 W HA 0.422 5.121 4.660 0.064 0.000 0.426 555 W C 0.963 177.741 176.519 0.431 0.000 0.950 555 W CA -0.236 57.271 57.345 0.269 0.000 2.150 555 W CB 0.953 30.561 29.460 0.245 0.000 1.161 555 W HN 0.820 nan 8.180 nan 0.000 0.696 556 G N 1.124 110.168 108.800 0.406 0.000 2.588 556 G HA2 0.190 4.193 3.960 0.071 0.000 0.278 556 G HA3 0.190 4.193 3.960 0.071 0.000 0.278 556 G C -0.080 174.869 174.900 0.083 0.000 1.307 556 G CA -0.665 44.577 45.100 0.238 0.000 1.016 556 G HN 0.096 nan 8.290 nan 0.000 0.503 557 R N -0.965 119.534 120.500 -0.003 0.000 2.640 557 R HA 0.286 4.669 4.340 0.071 0.000 0.270 557 R C 0.705 176.999 176.300 -0.009 0.000 1.024 557 R CA 0.814 56.892 56.100 -0.036 0.000 1.085 557 R CB 0.163 30.435 30.300 -0.047 0.000 0.963 557 R HN 0.679 nan 8.270 nan 0.000 0.426 558 T N -0.560 113.986 114.554 -0.013 0.000 2.841 558 T HA 0.167 4.559 4.350 0.071 0.000 0.276 558 T C 0.949 175.642 174.700 -0.012 0.000 1.003 558 T CA -0.567 61.529 62.100 -0.008 0.000 0.995 558 T CB 1.368 70.236 68.868 -0.000 0.000 1.260 558 T HN 0.711 nan 8.240 nan 0.000 0.581 559 E N 0.341 120.536 120.200 -0.009 0.000 2.418 559 E HA -0.049 4.344 4.350 0.071 0.000 0.197 559 E C 0.928 177.523 176.600 -0.009 0.000 1.026 559 E CA 0.723 57.117 56.400 -0.010 0.000 0.862 559 E CB -0.045 29.650 29.700 -0.008 0.000 0.799 559 E HN 0.627 nan 8.360 nan 0.000 0.518 560 K N 0.165 120.561 120.400 -0.007 0.000 2.412 560 K HA 0.255 4.617 4.320 0.071 0.000 0.202 560 K C 0.593 177.187 176.600 -0.010 0.000 1.102 560 K CA -0.132 56.151 56.287 -0.006 0.000 1.027 560 K CB 1.565 34.065 32.500 -0.001 0.000 0.931 560 K HN -0.045 nan 8.250 nan 0.000 0.557 561 R N 0.535 121.026 120.500 -0.015 0.000 2.668 561 R HA 0.061 4.444 4.340 0.071 0.000 0.272 561 R C -0.359 175.911 176.300 -0.049 0.000 1.019 561 R CA -0.229 55.856 56.100 -0.025 0.000 0.894 561 R CB 1.688 31.981 30.300 -0.011 0.000 1.228 561 R HN -0.199 nan 8.270 nan 0.000 0.460 562 D N 0.539 120.894 120.400 -0.075 0.000 2.182 562 D HA -0.069 4.614 4.640 0.071 0.000 0.201 562 D C -0.198 175.985 176.300 -0.194 0.000 0.986 562 D CA 1.626 55.555 54.000 -0.118 0.000 0.847 562 D CB 0.507 41.231 40.800 -0.127 0.000 0.942 562 D HN 0.129 nan 8.370 nan 0.000 0.467 563 R N -1.044 119.327 120.500 -0.214 0.000 2.739 563 R HA 0.695 5.078 4.340 0.071 0.000 0.271 563 R C -1.195 175.092 176.300 -0.021 0.000 1.010 563 R CA -0.848 55.085 56.100 -0.279 0.000 0.897 563 R CB 1.527 31.301 30.300 -0.876 0.000 1.236 563 R HN -0.052 nan 8.270 nan 0.000 0.466 564 A N 0.945 123.873 122.820 0.180 0.000 2.305 564 A HA 0.473 4.836 4.320 0.071 0.000 0.322 564 A C 0.783 178.610 177.584 0.405 0.000 1.187 564 A CA -0.538 51.644 52.037 0.241 0.000 0.825 564 A CB 1.014 20.134 19.000 0.201 0.000 1.164 564 A HN 0.396 nan 8.150 nan 0.000 0.498 565 V N 2.341 122.414 119.914 0.265 0.000 2.649 565 V HA 0.025 4.188 4.120 0.071 0.000 0.248 565 V C 1.156 177.406 176.094 0.261 0.000 1.054 565 V CA 1.413 63.838 62.300 0.209 0.000 1.073 565 V CB -0.471 31.416 31.823 0.106 0.000 0.699 565 V HN 0.780 nan 8.190 nan 0.000 0.463 566 R N -0.184 120.476 120.500 0.267 0.000 2.589 566 R HA 0.471 4.853 4.340 0.071 0.000 0.293 566 R C -0.853 175.501 176.300 0.090 0.000 0.963 566 R CA -0.998 55.243 56.100 0.235 0.000 0.905 566 R CB 1.878 32.241 30.300 0.106 0.000 1.144 566 R HN 0.110 nan 8.270 nan 0.000 0.459 567 L N 2.789 123.943 121.223 -0.116 0.000 2.559 567 L HA -0.019 4.363 4.340 0.071 0.000 0.282 567 L C -0.440 176.203 176.870 -0.379 0.000 1.232 567 L CA 1.146 55.589 54.840 -0.662 0.000 0.885 567 L CB 0.192 41.843 42.059 -0.681 0.000 1.131 567 L HN 0.382 nan 8.230 nan 0.000 0.498 568 K N 4.134 124.270 120.400 -0.440 0.000 2.340 568 K HA 0.914 5.276 4.320 0.071 0.000 0.244 568 K C -1.068 175.269 176.600 -0.439 0.000 0.973 568 K CA -0.578 55.539 56.287 -0.282 0.000 0.828 568 K CB 1.961 34.362 32.500 -0.164 0.000 1.226 568 K HN 0.677 nan 8.250 nan 0.000 0.437 569 A N 0.092 122.691 122.820 -0.369 0.000 2.609 569 A HA 0.867 5.230 4.320 0.071 0.000 0.291 569 A C -1.722 175.716 177.584 -0.244 0.000 1.096 569 A CA -0.400 51.289 52.037 -0.580 0.000 0.684 569 A CB 1.860 20.129 19.000 -1.218 0.000 1.282 569 A HN 0.719 nan 8.150 nan 0.000 0.412 570 A N 0.352 123.056 122.820 -0.194 0.000 2.606 570 A HA 0.829 5.191 4.320 0.071 0.000 0.293 570 A C -0.776 176.849 177.584 0.069 0.000 1.082 570 A CA -0.554 51.505 52.037 0.037 0.000 0.685 570 A CB 1.268 20.282 19.000 0.023 0.000 1.284 570 A HN 1.028 nan 8.150 nan 0.000 0.408 571 R N 1.302 121.891 120.500 0.147 0.000 2.295 571 R HA 0.728 5.111 4.340 0.071 0.000 0.324 571 R C -1.504 174.853 176.300 0.096 0.000 0.968 571 R CA -0.361 55.812 56.100 0.121 0.000 0.837 571 R CB 0.556 30.954 30.300 0.162 0.000 1.133 571 R HN 0.689 nan 8.270 nan 0.000 0.450 572 L N 5.459 126.746 121.223 0.108 0.000 2.354 572 L HA 0.671 5.054 4.340 0.071 0.000 0.264 572 L C -2.371 174.601 176.870 0.171 0.000 1.008 572 L CA -2.425 52.494 54.840 0.132 0.000 0.819 572 L CB 2.526 44.685 42.059 0.167 0.000 1.339 572 L HN 0.560 nan 8.230 nan 0.000 0.420 573 P HA 0.259 nan 4.420 nan 0.000 0.290 573 P C -0.608 176.780 177.300 0.147 0.000 1.275 573 P CA -0.509 62.675 63.100 0.142 0.000 0.841 573 P CB 1.988 33.746 31.700 0.097 0.000 1.042 574 V N 1.912 121.919 119.914 0.154 0.000 2.740 574 V HA 0.402 4.564 4.120 0.071 0.000 0.303 574 V C 0.860 177.004 176.094 0.082 0.000 1.054 574 V CA 0.543 62.894 62.300 0.085 0.000 1.106 574 V CB 0.342 32.224 31.823 0.099 0.000 0.957 574 V HN 0.848 nan 8.190 nan 0.000 0.486 575 A N 6.318 129.178 122.820 0.066 0.000 2.479 575 A HA 0.913 5.276 4.320 0.071 0.000 0.296 575 A C -2.902 174.675 177.584 -0.012 0.000 1.121 575 A CA -1.947 50.122 52.037 0.055 0.000 0.743 575 A CB 1.684 20.764 19.000 0.133 0.000 1.323 575 A HN 0.642 nan 8.150 nan 0.000 0.415 576 P HA 0.120 nan 4.420 nan 0.000 0.267 576 P C 0.884 178.116 177.300 -0.114 0.000 1.200 576 P CA -0.292 62.770 63.100 -0.064 0.000 0.772 576 P CB 0.486 32.143 31.700 -0.072 0.000 0.855 577 L N 3.298 124.473 121.223 -0.080 0.000 2.127 577 L HA -0.184 4.199 4.340 0.071 0.000 0.211 577 L C 2.395 179.144 176.870 -0.203 0.000 1.089 577 L CA 1.876 56.662 54.840 -0.090 0.000 0.757 577 L CB -0.798 41.252 42.059 -0.015 0.000 0.899 577 L HN 0.261 nan 8.230 nan 0.000 0.434 578 R N -0.310 120.071 120.500 -0.199 0.000 2.103 578 R HA -0.190 4.192 4.340 0.071 0.000 0.242 578 R C 2.192 178.311 176.300 -0.302 0.000 1.142 578 R CA 1.409 57.368 56.100 -0.234 0.000 0.960 578 R CB -0.206 29.998 30.300 -0.161 0.000 0.858 578 R HN 0.181 nan 8.270 nan 0.000 0.439 579 K N 0.201 120.370 120.400 -0.386 0.000 2.032 579 K HA -0.170 4.193 4.320 0.071 0.000 0.209 579 K C 2.267 178.475 176.600 -0.654 0.000 1.048 579 K CA 1.671 57.562 56.287 -0.660 0.000 0.927 579 K CB -1.011 30.798 32.500 -1.151 0.000 0.712 579 K HN 0.537 nan 8.250 nan 0.000 0.441 580 C N 0.453 119.463 119.300 -0.483 0.000 2.440 580 C HA 0.055 4.557 4.460 0.071 0.000 0.278 580 C C 2.315 177.202 174.990 -0.171 0.000 1.295 580 C CA 0.243 59.133 59.018 -0.213 0.000 1.738 580 C CB -0.828 26.875 27.740 -0.061 0.000 1.987 580 C HN 0.330 nan 8.230 nan 0.000 0.492 581 K N 1.172 121.314 120.400 -0.429 0.000 2.211 581 K HA -0.068 4.295 4.320 0.071 0.000 0.203 581 K C 1.823 178.292 176.600 -0.219 0.000 1.050 581 K CA 1.420 57.367 56.287 -0.567 0.000 0.945 581 K CB -0.210 31.866 32.500 -0.707 0.000 0.732 581 K HN 0.646 nan 8.250 nan 0.000 0.451 582 E N 0.730 120.825 120.200 -0.175 0.000 2.489 582 E HA 0.013 4.405 4.350 0.071 0.000 0.193 582 E C 0.156 176.745 176.600 -0.018 0.000 1.057 582 E CA -0.194 56.153 56.400 -0.087 0.000 0.866 582 E CB 0.411 30.051 29.700 -0.100 0.000 0.916 582 E HN -0.017 nan 8.360 nan 0.000 0.500 595 Y N 0.067 120.383 120.300 0.027 0.000 2.497 595 Y HA 0.348 4.937 4.550 0.065 0.000 0.334 595 Y C 0.841 176.680 175.900 -0.102 0.000 1.199 595 Y CA 0.562 58.572 58.100 -0.149 0.000 1.425 595 Y CB 0.786 39.120 38.460 -0.210 0.000 1.291 595 Y HN 0.413 nan 8.280 nan 0.000 0.562 596 V N 4.890 124.755 119.914 -0.082 0.000 2.465 596 V HA 0.212 4.375 4.120 0.071 0.000 0.279 596 V C -0.562 175.484 176.094 -0.081 0.000 1.045 596 V CA -0.655 61.644 62.300 -0.002 0.000 0.938 596 V CB 0.455 32.251 31.823 -0.046 0.000 0.986 596 V HN 0.432 nan 8.190 nan 0.000 0.467 597 F N 2.667 122.744 119.950 0.212 0.000 2.507 597 F HA 0.711 5.285 4.527 0.078 0.000 0.325 597 F C 0.441 176.335 175.800 0.157 0.000 1.116 597 F CA -0.437 57.705 58.000 0.236 0.000 0.930 597 F CB 2.299 41.415 39.000 0.194 0.000 1.146 597 F HN 0.592 nan 8.300 nan 0.000 0.447 598 T N -0.692 114.044 114.554 0.304 0.000 2.838 598 T HA 0.460 4.853 4.350 0.071 0.000 0.292 598 T C -2.581 172.226 174.700 0.179 0.000 1.113 598 T CA -2.133 60.089 62.100 0.203 0.000 1.008 598 T CB 2.053 71.017 68.868 0.160 0.000 1.259 598 T HN 0.151 nan 8.240 nan 0.000 0.520 599 P HA 0.112 nan 4.420 nan 0.000 0.234 599 P C 0.741 178.108 177.300 0.111 0.000 1.167 599 P CA 0.399 63.561 63.100 0.103 0.000 0.763 599 P CB -0.087 31.655 31.700 0.069 0.000 0.835 600 N N -0.772 118.011 118.700 0.138 0.000 2.449 600 N HA 0.090 4.873 4.740 0.071 0.000 0.191 600 N C 0.423 176.072 175.510 0.232 0.000 1.161 600 N CA 0.557 53.718 53.050 0.185 0.000 0.863 600 N CB -0.105 38.525 38.487 0.240 0.000 0.980 600 N HN 0.309 nan 8.380 nan 0.000 0.458 601 M N 0.474 120.191 119.600 0.196 0.000 2.465 601 M HA 0.463 4.985 4.480 0.071 0.000 0.316 601 M C -0.590 175.790 176.300 0.134 0.000 1.121 601 M CA -0.527 54.882 55.300 0.182 0.000 0.934 601 M CB 2.643 35.370 32.600 0.211 0.000 1.692 601 M HN -0.259 nan 8.290 nan 0.000 0.444 602 I N 1.165 121.800 120.570 0.108 0.000 2.412 602 I HA 0.377 4.590 4.170 0.071 0.000 0.296 602 I C -0.638 175.506 176.117 0.045 0.000 0.987 602 I CA -0.698 60.633 61.300 0.051 0.000 1.180 602 I CB 1.776 39.759 38.000 -0.027 0.000 1.340 602 I HN 0.682 nan 8.210 nan 0.000 0.455 603 C N 6.131 125.440 119.300 0.015 0.000 2.319 603 C HA 0.913 5.416 4.460 0.071 0.000 0.335 603 C C 0.109 175.112 174.990 0.021 0.000 1.274 603 C CA -0.067 58.965 59.018 0.022 0.000 1.806 603 C CB -0.156 27.574 27.740 -0.017 0.000 2.329 603 C HN 0.888 nan 8.230 nan 0.000 0.524 604 A N 4.467 127.342 122.820 0.091 0.000 2.572 604 A HA 0.985 5.348 4.320 0.071 0.000 0.295 604 A C 0.019 177.691 177.584 0.147 0.000 1.072 604 A CA 0.420 52.476 52.037 0.031 0.000 0.691 604 A CB 1.118 19.897 19.000 -0.369 0.000 1.291 604 A HN 2.619 nan 8.150 nan 0.000 0.404 605 G N -0.178 108.675 108.800 0.089 0.000 2.295 605 G HA2 0.521 4.524 3.960 0.071 0.000 0.195 605 G HA3 0.521 4.524 3.960 0.071 0.000 0.195 605 G C 1.088 175.815 174.900 -0.288 0.000 1.269 605 G CA 1.121 46.173 45.100 -0.079 0.000 1.170 605 G HN 2.712 nan 8.290 nan 0.000 0.511 606 G N -0.834 107.507 108.800 -0.765 0.000 2.179 606 G HA2 -0.088 3.915 3.960 0.071 0.000 0.260 606 G HA3 -0.088 3.915 3.960 0.071 0.000 0.260 606 G C 0.066 174.785 174.900 -0.301 0.000 0.977 606 G CA 1.573 46.127 45.100 -0.911 0.000 0.641 606 G HN 1.171 nan 8.290 nan 0.000 0.533 607 E N -0.253 119.837 120.200 -0.182 0.000 2.234 607 E HA 0.554 4.947 4.350 0.071 0.000 0.266 607 E C 0.309 176.871 176.600 -0.064 0.000 0.877 607 E CA -0.903 55.449 56.400 -0.081 0.000 0.758 607 E CB 1.118 30.801 29.700 -0.028 0.000 1.170 607 E HN 0.244 nan 8.360 nan 0.000 0.415 608 K N 1.191 121.564 120.400 -0.045 0.000 3.020 608 K HA -0.274 4.088 4.320 0.071 0.000 0.266 608 K C 0.646 177.224 176.600 -0.038 0.000 1.067 608 K CA 0.583 56.852 56.287 -0.030 0.000 0.780 608 K CB -1.517 30.976 32.500 -0.012 0.000 1.220 608 K HN 1.072 nan 8.250 nan 0.000 0.483 609 G N 0.226 108.988 108.800 -0.063 0.000 2.203 609 G HA2 -0.351 3.652 3.960 0.071 0.000 0.263 609 G HA3 -0.351 3.652 3.960 0.071 0.000 0.263 609 G C 0.082 174.950 174.900 -0.055 0.000 1.012 609 G CA 0.859 45.920 45.100 -0.064 0.000 0.749 609 G HN 0.354 nan 8.290 nan 0.000 0.512 610 M N 0.249 119.817 119.600 -0.053 0.000 2.188 610 M HA 0.568 5.091 4.480 0.071 0.000 0.357 610 M C -0.113 176.166 176.300 -0.035 0.000 1.204 610 M CA -0.250 55.034 55.300 -0.028 0.000 1.095 610 M CB 1.379 33.977 32.600 -0.002 0.000 1.604 610 M HN 0.232 nan 8.290 nan 0.000 0.464 611 D N 0.728 121.119 120.400 -0.014 0.000 2.694 611 D HA 0.316 4.998 4.640 0.071 0.000 0.260 611 D C -1.212 175.097 176.300 0.016 0.000 1.250 611 D CA -0.288 53.711 54.000 -0.002 0.000 0.763 611 D CB 1.561 42.331 40.800 -0.050 0.000 1.311 611 D HN 0.568 nan 8.370 nan 0.000 0.420 612 S N -0.332 115.390 115.700 0.036 0.000 2.632 612 S HA 0.828 5.341 4.470 0.071 0.000 0.271 612 S C 0.098 174.682 174.600 -0.028 0.000 1.260 612 S CA -0.427 57.786 58.200 0.021 0.000 1.010 612 S CB 1.021 64.248 63.200 0.045 0.000 0.965 612 S HN 0.636 nan 8.310 nan 0.000 0.534 613 C N 0.049 119.346 119.300 -0.006 0.000 3.321 613 C HA 0.578 5.081 4.460 0.071 0.000 0.363 613 C C -0.392 174.611 174.990 0.023 0.000 1.705 613 C CA -1.230 57.781 59.018 -0.011 0.000 1.298 613 C CB 0.843 28.578 27.740 -0.008 0.000 2.086 613 C HN 0.828 nan 8.230 nan 0.000 0.438 614 K N 1.033 121.445 120.400 0.020 0.000 2.484 614 K HA 0.356 4.718 4.320 0.071 0.000 0.280 614 K C 1.073 177.723 176.600 0.083 0.000 1.013 614 K CA 1.419 57.737 56.287 0.051 0.000 1.029 614 K CB -0.312 32.201 32.500 0.022 0.000 0.902 614 K HN 1.318 nan 8.250 nan 0.000 0.481 615 G N 3.137 112.047 108.800 0.184 0.000 2.213 615 G HA2 -0.197 3.806 3.960 0.071 0.000 0.226 615 G HA3 -0.197 3.806 3.960 0.071 0.000 0.226 615 G C 0.401 175.568 174.900 0.444 0.000 0.992 615 G CA 0.041 45.360 45.100 0.365 0.000 0.632 615 G HN 0.624 nan 8.290 nan 0.000 0.511 616 D N 0.981 121.539 120.400 0.263 0.000 2.349 616 D HA 0.233 4.916 4.640 0.071 0.000 0.214 616 D C 1.221 177.624 176.300 0.171 0.000 1.063 616 D CA 0.508 54.641 54.000 0.222 0.000 0.847 616 D CB 0.319 41.192 40.800 0.122 0.000 0.933 616 D HN 0.336 nan 8.370 nan 0.000 0.513 617 S N -0.433 115.360 115.700 0.156 0.000 2.558 617 S HA 0.295 4.808 4.470 0.071 0.000 0.291 617 S C 1.582 176.176 174.600 -0.010 0.000 1.306 617 S CA 0.860 59.112 58.200 0.086 0.000 1.056 617 S CB 1.009 64.293 63.200 0.141 0.000 0.836 617 S HN 0.478 nan 8.310 nan 0.000 0.504 618 G N 1.989 110.764 108.800 -0.041 0.000 2.241 618 G HA2 -0.191 3.812 3.960 0.071 0.000 0.244 618 G HA3 -0.191 3.812 3.960 0.071 0.000 0.244 618 G C 0.425 175.373 174.900 0.080 0.000 0.998 618 G CA -0.074 44.989 45.100 -0.061 0.000 0.621 618 G HN 1.144 nan 8.290 nan 0.000 0.519 619 G N 0.433 109.316 108.800 0.138 0.000 2.569 619 G HA2 0.661 4.664 3.960 0.071 0.000 0.249 619 G HA3 0.661 4.664 3.960 0.071 0.000 0.249 619 G C 0.451 175.473 174.900 0.205 0.000 1.216 619 G CA 0.740 45.953 45.100 0.189 0.000 0.845 619 G HN 1.548 nan 8.290 nan 0.000 0.568 620 A N 0.458 123.414 122.820 0.227 0.000 2.354 620 A HA 0.549 4.912 4.320 0.071 0.000 0.269 620 A C -0.658 177.049 177.584 0.204 0.000 1.109 620 A CA -0.555 51.597 52.037 0.192 0.000 0.800 620 A CB 0.531 19.588 19.000 0.095 0.000 1.045 620 A HN 0.794 nan 8.150 nan 0.000 0.489 621 F N 3.213 123.168 119.950 0.008 0.000 2.377 621 F HA 0.528 5.097 4.527 0.070 0.000 0.360 621 F C 0.533 176.254 175.800 -0.132 0.000 1.147 621 F CA -0.851 57.082 58.000 -0.111 0.000 1.170 621 F CB 0.113 38.949 39.000 -0.275 0.000 1.339 621 F HN 0.629 nan 8.300 nan 0.000 0.552 622 A N 6.180 128.813 122.820 -0.312 0.000 2.309 622 A HA 0.637 4.999 4.320 0.071 0.000 0.290 622 A C -0.903 176.482 177.584 -0.330 0.000 1.206 622 A CA -0.426 51.434 52.037 -0.294 0.000 0.850 622 A CB 0.267 19.201 19.000 -0.110 0.000 1.118 622 A HN 0.549 nan 8.150 nan 0.000 0.523 623 V N 2.936 122.611 119.914 -0.398 0.000 2.715 623 V HA 0.301 4.464 4.120 0.071 0.000 0.310 623 V C 0.316 176.355 176.094 -0.092 0.000 1.054 623 V CA -0.725 61.386 62.300 -0.315 0.000 0.928 623 V CB 1.784 33.301 31.823 -0.509 0.000 1.007 623 V HN 1.028 nan 8.190 nan 0.000 0.437 624 Q N 2.452 122.211 119.800 -0.068 0.000 2.311 624 Q HA 0.038 4.421 4.340 0.071 0.000 0.272 624 Q C 0.060 176.083 176.000 0.038 0.000 1.012 624 Q CA -0.003 55.663 55.803 -0.227 0.000 0.891 624 Q CB 0.564 29.146 28.738 -0.261 0.000 1.201 624 Q HN 0.815 nan 8.270 nan 0.000 0.391 625 D N 4.966 125.406 120.400 0.068 0.000 2.458 625 D HA -0.015 4.668 4.640 0.071 0.000 0.243 625 D C -1.576 174.700 176.300 -0.040 0.000 1.146 625 D CA -1.414 52.669 54.000 0.138 0.000 0.877 625 D CB 1.223 42.071 40.800 0.080 0.000 1.176 625 D HN 0.474 nan 8.370 nan 0.000 0.461 626 P HA -0.101 nan 4.420 nan 0.000 0.219 626 P C 0.554 177.763 177.300 -0.152 0.000 1.150 626 P CA 0.889 63.875 63.100 -0.191 0.000 0.814 626 P CB 0.399 31.893 31.700 -0.344 0.000 0.787 627 N N -0.535 118.083 118.700 -0.137 0.000 2.424 627 N HA -0.016 4.767 4.740 0.071 0.000 0.178 627 N C 0.126 175.598 175.510 -0.064 0.000 1.060 627 N CA 0.762 53.761 53.050 -0.085 0.000 0.901 627 N CB 0.042 38.496 38.487 -0.055 0.000 0.979 627 N HN 0.180 nan 8.380 nan 0.000 0.451 628 D N 0.196 120.557 120.400 -0.065 0.000 2.375 628 D HA 0.184 4.867 4.640 0.071 0.000 0.241 628 D C 0.236 176.479 176.300 -0.094 0.000 1.361 628 D CA -0.283 53.678 54.000 -0.066 0.000 0.995 628 D CB 0.945 41.714 40.800 -0.051 0.000 1.312 628 D HN -0.198 nan 8.370 nan 0.000 0.576 629 K N 0.526 120.865 120.400 -0.102 0.000 2.442 629 K HA -0.082 4.280 4.320 0.071 0.000 0.198 629 K C 1.624 178.113 176.600 -0.185 0.000 1.044 629 K CA 1.399 57.602 56.287 -0.139 0.000 0.948 629 K CB 0.102 32.541 32.500 -0.102 0.000 0.762 629 K HN 0.464 nan 8.250 nan 0.000 0.472 630 T N -1.765 112.705 114.554 -0.139 0.000 3.081 630 T HA 0.073 4.465 4.350 0.071 0.000 0.255 630 T C 0.606 175.222 174.700 -0.140 0.000 1.113 630 T CA 0.136 62.165 62.100 -0.118 0.000 1.082 630 T CB 0.181 69.016 68.868 -0.054 0.000 0.939 630 T HN -0.028 nan 8.240 nan 0.000 0.506 631 K N 0.096 120.392 120.400 -0.174 0.000 2.221 631 K HA 0.641 5.003 4.320 0.071 0.000 0.243 631 K C -1.412 175.032 176.600 -0.261 0.000 0.968 631 K CA -0.886 55.340 56.287 -0.101 0.000 0.846 631 K CB 1.582 34.078 32.500 -0.007 0.000 1.141 631 K HN 0.092 nan 8.250 nan 0.000 0.434 632 F N 1.167 121.119 119.950 0.003 0.000 2.522 632 F HA 0.405 4.975 4.527 0.073 0.000 0.324 632 F C -0.274 175.463 175.800 -0.105 0.000 1.077 632 F CA -0.683 57.269 58.000 -0.080 0.000 0.944 632 F CB 1.223 40.099 39.000 -0.206 0.000 1.175 632 F HN 0.448 nan 8.300 nan 0.000 0.468 633 Y N 0.185 120.491 120.300 0.009 0.000 2.570 633 Y HA 0.844 5.436 4.550 0.072 0.000 0.345 633 Y C -0.892 174.963 175.900 -0.075 0.000 1.014 633 Y CA -2.104 55.965 58.100 -0.052 0.000 1.063 633 Y CB 1.154 39.639 38.460 0.043 0.000 1.272 633 Y HN 0.673 nan 8.280 nan 0.000 0.477 634 A N 1.652 124.443 122.820 -0.048 0.000 2.539 634 A HA 0.587 4.950 4.320 0.071 0.000 0.306 634 A C 0.892 178.500 177.584 0.041 0.000 1.392 634 A CA 0.049 52.036 52.037 -0.084 0.000 1.060 634 A CB -0.742 18.252 19.000 -0.011 0.000 1.134 634 A HN 1.223 nan 8.150 nan 0.000 0.542 635 A N 2.563 125.297 122.820 -0.142 0.000 1.975 635 A HA 0.486 4.848 4.320 0.071 0.000 0.215 635 A C 1.229 178.963 177.584 0.250 0.000 1.170 635 A CA 1.286 53.391 52.037 0.115 0.000 0.656 635 A CB -0.084 18.918 19.000 0.004 0.000 0.821 635 A HN 1.325 nan 8.150 nan 0.000 0.449 636 G N -1.747 107.213 108.800 0.267 0.000 2.694 636 G HA2 0.565 4.568 3.960 0.071 0.000 0.290 636 G HA3 0.565 4.568 3.960 0.071 0.000 0.290 636 G C -1.477 173.583 174.900 0.267 0.000 1.386 636 G CA -0.652 44.602 45.100 0.256 0.000 0.872 636 G HN 0.182 nan 8.290 nan 0.000 0.475 637 L N 0.618 121.996 121.223 0.258 0.000 2.385 637 L HA 0.398 4.780 4.340 0.071 0.000 0.273 637 L C 0.023 177.022 176.870 0.215 0.000 0.990 637 L CA -1.164 53.803 54.840 0.212 0.000 0.821 637 L CB 2.315 44.432 42.059 0.097 0.000 1.279 637 L HN 0.268 nan 8.230 nan 0.000 0.412 638 V N 2.109 122.149 119.914 0.210 0.000 2.539 638 V HA -0.075 4.088 4.120 0.071 0.000 0.300 638 V C 0.888 176.942 176.094 -0.067 0.000 1.019 638 V CA 0.918 63.197 62.300 -0.035 0.000 1.160 638 V CB 0.901 32.748 31.823 0.039 0.000 0.901 638 V HN 0.999 nan 8.190 nan 0.000 0.481 639 S N 5.107 120.689 115.700 -0.196 0.000 3.142 639 S HA 0.342 4.854 4.470 0.071 0.000 0.223 639 S C -0.026 174.558 174.600 -0.027 0.000 0.939 639 S CA 0.149 58.382 58.200 0.055 0.000 0.826 639 S CB 0.521 63.812 63.200 0.152 0.000 0.823 639 S HN 0.901 nan 8.310 nan 0.000 0.612 640 W N -0.117 120.857 121.300 -0.543 0.000 2.895 640 W HA 0.622 5.320 4.660 0.063 0.000 0.377 640 W C -0.897 175.286 176.519 -0.560 0.000 1.191 640 W CA -0.552 56.351 57.345 -0.736 0.000 1.179 640 W CB 0.367 28.909 29.460 -1.529 0.000 1.469 640 W HN 0.515 nan 8.180 nan 0.000 0.577 641 G N 0.690 109.201 108.800 -0.481 0.000 2.703 641 G HA2 0.528 4.531 3.960 0.071 0.000 0.294 641 G HA3 0.528 4.531 3.960 0.071 0.000 0.294 641 G C -2.241 172.476 174.900 -0.305 0.000 1.451 641 G CA -0.833 43.873 45.100 -0.656 0.000 0.869 641 G HN 0.217 nan 8.290 nan 0.000 0.516 642 P HA -0.021 nan 4.420 nan 0.000 0.220 642 P C 0.315 177.606 177.300 -0.014 0.000 1.152 642 P CA 0.984 64.037 63.100 -0.078 0.000 0.812 642 P CB 0.714 32.415 31.700 0.002 0.000 0.792 643 Q N -0.988 118.789 119.800 -0.039 0.000 2.313 643 Q HA 0.277 4.660 4.340 0.071 0.000 0.255 643 Q C -1.441 174.537 176.000 -0.036 0.000 0.944 643 Q CA -0.573 55.224 55.803 -0.011 0.000 0.881 643 Q CB 1.570 30.318 28.738 0.017 0.000 1.375 643 Q HN -0.097 nan 8.270 nan 0.000 0.422 644 C N 2.441 121.721 119.300 -0.033 0.000 2.596 644 C HA 0.412 4.914 4.460 0.071 0.000 0.414 644 C C 1.612 176.577 174.990 -0.041 0.000 1.396 644 C CA 1.803 60.796 59.018 -0.042 0.000 1.698 644 C CB -0.888 26.833 27.740 -0.031 0.000 2.572 644 C HN 1.089 nan 8.230 nan 0.000 0.604 645 G N 3.357 112.124 108.800 -0.056 0.000 2.141 645 G HA2 -0.215 3.787 3.960 0.071 0.000 0.231 645 G HA3 -0.215 3.787 3.960 0.071 0.000 0.231 645 G C 0.233 175.073 174.900 -0.100 0.000 0.984 645 G CA 0.916 45.977 45.100 -0.064 0.000 0.660 645 G HN 0.930 nan 8.290 nan 0.000 0.525 646 T N -2.727 111.758 114.554 -0.115 0.000 2.709 646 T HA 0.629 5.021 4.350 0.071 0.000 0.174 646 T C 0.461 174.961 174.700 -0.334 0.000 0.774 646 T CA 0.104 62.098 62.100 -0.175 0.000 1.309 646 T CB 0.936 69.796 68.868 -0.013 0.000 2.586 646 T HN 0.376 nan 8.240 nan 0.000 0.401 647 Y N 0.525 120.780 120.300 -0.075 0.000 2.485 647 Y HA 0.722 5.314 4.550 0.069 0.000 0.345 647 Y C 0.618 176.413 175.900 -0.174 0.000 0.998 647 Y CA -0.707 57.341 58.100 -0.087 0.000 1.059 647 Y CB 2.381 40.791 38.460 -0.083 0.000 1.234 647 Y HN 0.921 nan 8.280 nan 0.000 0.461 648 G N 2.031 110.825 108.800 -0.011 0.000 2.569 648 G HA2 0.663 4.666 3.960 0.071 0.000 0.300 648 G HA3 0.663 4.666 3.960 0.071 0.000 0.300 648 G C -2.020 172.635 174.900 -0.409 0.000 1.269 648 G CA -0.758 44.157 45.100 -0.308 0.000 0.959 648 G HN 0.319 nan 8.290 nan 0.000 0.478 649 L N 0.403 121.131 121.223 -0.825 0.000 2.329 649 L HA 0.553 4.936 4.340 0.071 0.000 0.279 649 L C -1.134 175.295 176.870 -0.735 0.000 1.014 649 L CA -1.040 53.388 54.840 -0.688 0.000 0.814 649 L CB 1.126 42.565 42.059 -1.034 0.000 1.257 649 L HN 0.499 nan 8.230 nan 0.000 0.424 650 Y N 0.060 120.237 120.300 -0.206 0.000 2.425 650 Y HA 0.352 4.948 4.550 0.077 0.000 0.344 650 Y C 0.718 176.611 175.900 -0.012 0.000 0.969 650 Y CA -0.758 57.270 58.100 -0.121 0.000 1.052 650 Y CB 1.933 40.246 38.460 -0.244 0.000 1.215 650 Y HN 0.482 nan 8.280 nan 0.000 0.451 651 T N 3.577 118.222 114.554 0.151 0.000 2.902 651 T HA 0.064 4.457 4.350 0.071 0.000 0.301 651 T C 0.327 175.152 174.700 0.208 0.000 1.012 651 T CA -0.259 61.932 62.100 0.152 0.000 1.151 651 T CB 0.079 68.962 68.868 0.026 0.000 0.946 651 T HN 0.424 nan 8.240 nan 0.000 0.542 652 R N 3.806 124.470 120.500 0.273 0.000 2.325 652 R HA 0.196 4.578 4.340 0.071 0.000 0.323 652 R C 1.035 177.547 176.300 0.355 0.000 1.177 652 R CA -0.291 55.969 56.100 0.267 0.000 1.018 652 R CB -0.149 30.279 30.300 0.214 0.000 1.070 652 R HN 0.535 nan 8.270 nan 0.000 0.495 653 V N 4.665 124.766 119.914 0.312 0.000 2.380 653 V HA -0.324 3.839 4.120 0.071 0.000 0.251 653 V C 2.466 178.738 176.094 0.296 0.000 1.063 653 V CA 2.049 64.546 62.300 0.329 0.000 1.055 653 V CB -0.555 31.416 31.823 0.248 0.000 0.657 653 V HN 0.747 nan 8.190 nan 0.000 0.455 654 K N 0.500 121.035 120.400 0.226 0.000 2.113 654 K HA -0.261 4.102 4.320 0.071 0.000 0.208 654 K C 1.729 178.365 176.600 0.060 0.000 1.047 654 K CA 2.033 58.397 56.287 0.129 0.000 0.928 654 K CB -0.208 32.379 32.500 0.145 0.000 0.716 654 K HN 0.457 nan 8.250 nan 0.000 0.446 655 N N -0.375 118.324 118.700 -0.001 0.000 2.550 655 N HA -0.093 4.689 4.740 0.071 0.000 0.186 655 N C 0.154 175.356 175.510 -0.513 0.000 1.110 655 N CA 0.871 53.760 53.050 -0.268 0.000 0.912 655 N CB 0.094 38.334 38.487 -0.412 0.000 0.968 655 N HN 0.356 nan 8.380 nan 0.000 0.448 656 Y N -1.589 118.770 120.300 0.098 0.000 2.500 656 Y HA 0.260 4.858 4.550 0.081 0.000 0.246 656 Y C 1.716 177.750 175.900 0.224 0.000 1.146 656 Y CA -0.276 57.931 58.100 0.178 0.000 1.230 656 Y CB 0.376 38.934 38.460 0.163 0.000 1.214 656 Y HN -0.197 nan 8.280 nan 0.000 0.526 657 V N 0.243 120.278 119.914 0.201 0.000 2.332 657 V HA -0.304 3.858 4.120 0.071 0.000 0.248 657 V C 1.642 177.789 176.094 0.089 0.000 1.055 657 V CA 2.269 64.637 62.300 0.113 0.000 1.038 657 V CB -0.274 31.559 31.823 0.015 0.000 0.651 657 V HN 0.376 nan 8.190 nan 0.000 0.450 658 D N -1.258 119.201 120.400 0.099 0.000 2.104 658 D HA -0.229 4.453 4.640 0.071 0.000 0.194 658 D C 1.702 178.073 176.300 0.118 0.000 0.994 658 D CA 1.566 55.613 54.000 0.078 0.000 0.830 658 D CB -0.356 40.490 40.800 0.077 0.000 0.959 658 D HN 0.682 nan 8.370 nan 0.000 0.452 659 W N 1.398 122.734 121.300 0.059 0.000 2.388 659 W HA -0.064 4.636 4.660 0.066 0.000 0.294 659 W C 2.018 178.534 176.519 -0.004 0.000 1.212 659 W CA 0.991 58.378 57.345 0.070 0.000 1.271 659 W CB -0.328 29.274 29.460 0.237 0.000 1.126 659 W HN -0.120 nan 8.180 nan 0.000 0.535 660 I N 0.258 120.835 120.570 0.012 0.000 2.179 660 I HA -0.369 3.843 4.170 0.071 0.000 0.242 660 I C 2.431 178.278 176.117 -0.451 0.000 1.088 660 I CA 1.263 62.377 61.300 -0.310 0.000 1.357 660 I CB -0.600 37.378 38.000 -0.035 0.000 1.051 660 I HN -0.028 nan 8.210 nan 0.000 0.409 661 M N 0.376 119.821 119.600 -0.259 0.000 2.117 661 M HA -0.208 4.315 4.480 0.071 0.000 0.262 661 M C 2.287 178.396 176.300 -0.319 0.000 1.065 661 M CA 1.637 56.776 55.300 -0.268 0.000 1.114 661 M CB -1.232 31.277 32.600 -0.152 0.000 1.361 661 M HN 0.210 nan 8.290 nan 0.000 0.408 662 K N -0.017 120.208 120.400 -0.293 0.000 2.026 662 K HA -0.129 4.233 4.320 0.071 0.000 0.208 662 K C 1.801 178.150 176.600 -0.418 0.000 1.048 662 K CA 1.841 57.962 56.287 -0.277 0.000 0.929 662 K CB -0.017 32.375 32.500 -0.179 0.000 0.713 662 K HN 0.237 nan 8.250 nan 0.000 0.439 663 T N 1.526 115.671 114.554 -0.683 0.000 2.746 663 T HA -0.138 4.255 4.350 0.071 0.000 0.267 663 T C 1.860 176.040 174.700 -0.868 0.000 1.039 663 T CA 1.712 63.290 62.100 -0.870 0.000 1.142 663 T CB -0.089 67.981 68.868 -1.329 0.000 0.866 663 T HN 0.264 nan 8.240 nan 0.000 0.444 664 M N 0.602 119.622 119.600 -0.966 0.000 2.175 664 M HA -0.083 4.440 4.480 0.071 0.000 0.264 664 M C 2.550 178.624 176.300 -0.376 0.000 1.063 664 M CA 1.504 56.220 55.300 -0.973 0.000 1.119 664 M CB -0.391 31.561 32.600 -1.079 0.000 1.377 664 M HN 0.251 nan 8.290 nan 0.000 0.415 665 Q N 0.267 119.879 119.800 -0.313 0.000 2.079 665 Q HA -0.156 4.226 4.340 0.071 0.000 0.200 665 Q C 1.585 177.512 176.000 -0.121 0.000 0.974 665 Q CA 1.296 56.998 55.803 -0.168 0.000 0.840 665 Q CB -0.038 28.611 28.738 -0.148 0.000 0.898 665 Q HN 0.550 nan 8.270 nan 0.000 0.430 666 E N 0.184 120.292 120.200 -0.154 0.000 2.427 666 E HA -0.019 4.374 4.350 0.071 0.000 0.196 666 E C 0.280 176.848 176.600 -0.053 0.000 1.028 666 E CA 0.230 56.572 56.400 -0.097 0.000 0.864 666 E CB 0.248 29.886 29.700 -0.104 0.000 0.813 666 E HN 0.281 nan 8.360 nan 0.000 0.514 667 N N 0.701 119.379 118.700 -0.037 0.000 2.480 667 N HA 0.071 4.854 4.740 0.071 0.000 0.281 667 N C -0.697 174.902 175.510 0.148 0.000 1.381 667 N CA 0.027 53.130 53.050 0.088 0.000 0.903 667 N CB 1.288 39.870 38.487 0.159 0.000 1.274 667 N HN -0.095 nan 8.380 nan 0.000 0.505 668 S N 0.000 115.734 115.700 0.056 0.000 2.498 668 S HA 0.000 4.513 4.470 0.071 0.000 0.327 668 S CA 0.000 58.211 58.200 0.018 0.000 1.107 668 S CB 0.000 63.210 63.200 0.017 0.000 0.593 668 S HN 0.000 nan 8.310 nan 0.000 0.517