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 1xkz_1_C DATA FIRST_RESID 338 DATA SEQUENCE NYKKPLHNDY QILDKSKIFG SNSGSFVMYS MKKDKYYIYN EKESRKRYSP DATA SEQUENCE NSTYKIYLAM FGLDRHIIND ENSRMSWNHK HYPFDAWNKE QDLNTAMQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWME DSLKISNLEQ DATA SEQUENCE VIVFKNMMEQ NNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EMGVLNGQ 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 338 N HA 0.000 nan 4.740 nan 0.000 0.220 338 N C 0.000 175.539 175.510 0.048 0.000 1.280 338 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 338 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 339 Y N 0.638 120.881 120.300 -0.096 0.000 2.341 339 Y HA 0.525 5.054 4.550 -0.035 0.000 0.340 339 Y C 1.167 177.014 175.900 -0.088 0.000 0.997 339 Y CA 0.483 58.527 58.100 -0.095 0.000 1.149 339 Y CB 1.024 39.420 38.460 -0.107 0.000 1.171 339 Y HN 1.066 nan 8.280 nan 0.000 0.494 340 K N 3.601 123.750 120.400 -0.418 0.000 2.380 340 K HA 0.289 4.564 4.320 -0.076 0.000 0.198 340 K C 0.751 177.027 176.600 -0.539 0.000 1.070 340 K CA 0.588 56.637 56.287 -0.396 0.000 1.040 340 K CB -0.480 31.903 32.500 -0.195 0.000 0.903 340 K HN 0.653 nan 8.250 nan 0.000 0.549 341 K N 3.368 123.259 120.400 -0.848 0.000 2.484 341 K HA 0.274 4.548 4.320 -0.076 0.000 0.280 341 K C -2.065 174.204 176.600 -0.550 0.000 1.013 341 K CA -0.927 54.997 56.287 -0.605 0.000 1.029 341 K CB -0.779 31.449 32.500 -0.454 0.000 0.902 341 K HN 0.482 nan 8.250 nan 0.000 0.481 342 P HA 0.193 nan 4.420 nan 0.000 0.272 342 P C -0.893 176.179 177.300 -0.379 0.000 1.223 342 P CA -0.619 62.315 63.100 -0.277 0.000 0.784 342 P CB 0.796 32.428 31.700 -0.114 0.000 0.923 343 L N 3.786 124.874 121.223 -0.225 0.000 2.262 343 L HA 0.265 4.559 4.340 -0.076 0.000 0.288 343 L C 0.250 177.106 176.870 -0.023 0.000 1.035 343 L CA -0.430 54.294 54.840 -0.192 0.000 0.820 343 L CB -0.124 41.837 42.059 -0.164 0.000 1.204 343 L HN 0.279 nan 8.230 nan 0.000 0.424 344 H N 4.339 123.432 119.070 0.039 0.000 2.983 344 H HA 0.324 4.838 4.556 -0.069 0.000 0.222 344 H C -0.386 175.007 175.328 0.108 0.000 1.828 344 H CA 0.012 56.096 56.048 0.060 0.000 1.309 344 H CB -0.535 29.253 29.762 0.044 0.000 1.644 344 H HN 0.542 nan 8.280 nan 0.000 0.561 345 N N 0.440 119.288 118.700 0.245 0.000 2.260 345 N HA 0.085 4.780 4.740 -0.076 0.000 0.293 345 N C -1.004 174.636 175.510 0.216 0.000 1.058 345 N CA -0.174 53.037 53.050 0.269 0.000 0.824 345 N CB 1.585 40.328 38.487 0.426 0.000 1.551 345 N HN 0.478 nan 8.380 nan 0.000 0.475 346 D N 2.979 123.451 120.400 0.121 0.000 2.608 346 D HA 0.161 4.755 4.640 -0.076 0.000 0.224 346 D C 0.318 176.620 176.300 0.005 0.000 1.123 346 D CA -0.312 53.687 54.000 -0.002 0.000 1.030 346 D CB -0.801 39.990 40.800 -0.016 0.000 1.093 346 D HN 0.463 nan 8.370 nan 0.000 0.497 347 Y N -1.040 119.297 120.300 0.061 0.000 2.385 347 Y HA 0.428 4.936 4.550 -0.070 0.000 0.346 347 Y C 0.553 176.456 175.900 0.005 0.000 1.270 347 Y CA -1.244 56.883 58.100 0.045 0.000 1.472 347 Y CB 0.823 39.356 38.460 0.122 0.000 1.354 347 Y HN 0.247 nan 8.280 nan 0.000 0.611 348 Q N 3.122 123.030 119.800 0.180 0.000 2.314 348 Q HA 0.386 4.681 4.340 -0.076 0.000 0.259 348 Q C -1.222 174.996 176.000 0.365 0.000 0.951 348 Q CA -0.558 55.330 55.803 0.141 0.000 0.909 348 Q CB 0.835 29.594 28.738 0.034 0.000 1.236 348 Q HN 0.882 nan 8.270 nan 0.000 0.444 349 I N 4.998 125.746 120.570 0.296 0.000 2.575 349 I HA 0.265 4.389 4.170 -0.076 0.000 0.285 349 I C -0.981 175.319 176.117 0.306 0.000 1.085 349 I CA -0.352 61.156 61.300 0.347 0.000 1.403 349 I CB 0.474 38.625 38.000 0.251 0.000 1.409 349 I HN 0.691 nan 8.210 nan 0.000 0.557 350 L N 6.096 127.530 121.223 0.351 0.000 2.341 350 L HA 0.468 4.762 4.340 -0.076 0.000 0.267 350 L C -1.091 175.977 176.870 0.330 0.000 1.009 350 L CA -0.809 54.221 54.840 0.318 0.000 0.819 350 L CB 1.806 44.095 42.059 0.384 0.000 1.323 350 L HN 0.487 nan 8.230 nan 0.000 0.425 351 D N 1.568 122.076 120.400 0.179 0.000 2.420 351 D HA 0.221 4.816 4.640 -0.076 0.000 0.255 351 D C -0.353 175.845 176.300 -0.170 0.000 1.185 351 D CA -0.389 53.681 54.000 0.117 0.000 0.904 351 D CB 0.994 41.857 40.800 0.105 0.000 1.102 351 D HN 0.196 nan 8.370 nan 0.000 0.534 352 K N 1.832 121.815 120.400 -0.696 0.000 2.593 352 K HA 0.097 4.372 4.320 -0.076 0.000 0.208 352 K C 1.439 177.668 176.600 -0.618 0.000 1.051 352 K CA -0.027 55.897 56.287 -0.606 0.000 1.111 352 K CB 0.328 32.544 32.500 -0.474 0.000 0.849 352 K HN 0.428 nan 8.250 nan 0.000 0.479 353 S N 0.175 115.577 115.700 -0.497 0.000 2.400 353 S HA -0.219 4.205 4.470 -0.076 0.000 0.232 353 S C 2.254 176.848 174.600 -0.010 0.000 1.025 353 S CA 1.596 59.709 58.200 -0.145 0.000 0.993 353 S CB -0.273 62.949 63.200 0.036 0.000 0.808 353 S HN 0.365 nan 8.310 nan 0.000 0.478 354 K N 1.866 122.240 120.400 -0.042 0.000 2.026 354 K HA 0.127 4.401 4.320 -0.076 0.000 0.208 354 K C 2.096 178.688 176.600 -0.012 0.000 1.048 354 K CA 1.640 57.915 56.287 -0.020 0.000 0.929 354 K CB -1.246 31.231 32.500 -0.038 0.000 0.713 354 K HN 0.479 nan 8.250 nan 0.000 0.439 355 I N -0.187 120.365 120.570 -0.029 0.000 2.252 355 I HA -0.075 4.049 4.170 -0.076 0.000 0.245 355 I C 2.396 178.499 176.117 -0.023 0.000 1.102 355 I CA 1.117 62.383 61.300 -0.057 0.000 1.385 355 I CB -1.141 36.788 38.000 -0.119 0.000 1.064 355 I HN 0.216 nan 8.210 nan 0.000 0.414 356 F N 1.163 121.038 119.950 -0.125 0.000 2.216 356 F HA 0.039 4.518 4.527 -0.080 0.000 0.300 356 F C 2.124 177.909 175.800 -0.025 0.000 1.085 356 F CA 0.993 58.966 58.000 -0.044 0.000 1.326 356 F CB -1.092 37.932 39.000 0.040 0.000 1.027 356 F HN 0.267 nan 8.300 nan 0.000 0.497 357 G N 0.047 108.933 108.800 0.144 0.000 2.629 357 G HA2 -0.421 3.493 3.960 -0.076 0.000 0.313 357 G HA3 -0.421 3.493 3.960 -0.076 0.000 0.313 357 G C 1.360 176.315 174.900 0.092 0.000 1.217 357 G CA 0.864 46.009 45.100 0.074 0.000 0.994 357 G HN 0.688 nan 8.290 nan 0.000 0.549 358 S N 0.682 116.418 115.700 0.060 0.000 2.603 358 S HA 0.311 4.735 4.470 -0.076 0.000 0.220 358 S C 0.882 175.526 174.600 0.074 0.000 0.967 358 S CA 0.928 59.163 58.200 0.057 0.000 0.920 358 S CB -0.220 62.999 63.200 0.032 0.000 0.773 358 S HN 0.632 nan 8.310 nan 0.000 0.529 359 N N 1.272 120.036 118.700 0.106 0.000 2.487 359 N HA 0.458 5.153 4.740 -0.076 0.000 0.292 359 N C -0.980 174.688 175.510 0.263 0.000 1.108 359 N CA -0.068 53.060 53.050 0.129 0.000 0.956 359 N CB 1.607 40.130 38.487 0.059 0.000 1.176 359 N HN 0.066 nan 8.380 nan 0.000 0.484 360 S N -0.396 115.427 115.700 0.205 0.000 2.537 360 S HA 0.917 5.342 4.470 -0.076 0.000 0.301 360 S C 0.481 175.217 174.600 0.227 0.000 1.092 360 S CA -0.523 57.799 58.200 0.203 0.000 1.048 360 S CB 1.966 65.220 63.200 0.090 0.000 1.053 360 S HN 0.852 nan 8.310 nan 0.000 0.501 361 G N 1.092 109.987 108.800 0.158 0.000 2.398 361 G HA2 0.438 4.352 3.960 -0.076 0.000 0.251 361 G HA3 0.438 4.352 3.960 -0.076 0.000 0.251 361 G C -1.233 173.663 174.900 -0.007 0.000 1.277 361 G CA -0.047 45.158 45.100 0.175 0.000 0.927 361 G HN 1.267 nan 8.290 nan 0.000 0.477 362 S N -1.381 114.466 115.700 0.245 0.000 2.618 362 S HA 0.845 5.269 4.470 -0.076 0.000 0.277 362 S C -1.480 173.495 174.600 0.626 0.000 1.138 362 S CA -0.626 57.685 58.200 0.186 0.000 0.844 362 S CB 2.441 65.688 63.200 0.077 0.000 1.127 362 S HN 1.887 nan 8.310 nan 0.000 0.474 363 F N 1.065 121.296 119.950 0.468 0.000 2.569 363 F HA 0.774 5.260 4.527 -0.068 0.000 0.312 363 F C -1.739 174.303 175.800 0.403 0.000 1.109 363 F CA -0.563 57.748 58.000 0.518 0.000 0.919 363 F CB 1.808 41.160 39.000 0.586 0.000 1.211 363 F HN 0.606 nan 8.300 nan 0.000 0.446 364 V N 7.163 126.801 119.914 -0.461 0.000 2.709 364 V HA 0.537 4.612 4.120 -0.076 0.000 0.308 364 V C -0.685 175.169 176.094 -0.399 0.000 1.062 364 V CA -0.664 61.499 62.300 -0.229 0.000 0.901 364 V CB 1.885 33.732 31.823 0.040 0.000 1.003 364 V HN 0.935 nan 8.190 nan 0.000 0.425 365 M N 4.586 124.197 119.600 0.018 0.000 2.518 365 M HA 0.678 5.112 4.480 -0.076 0.000 0.300 365 M C -2.370 174.244 176.300 0.524 0.000 1.175 365 M CA -0.715 54.743 55.300 0.265 0.000 0.890 365 M CB 2.625 35.420 32.600 0.325 0.000 1.710 365 M HN 0.762 nan 8.290 nan 0.000 0.453 366 Y N 1.937 122.423 120.300 0.310 0.000 2.373 366 Y HA 0.588 5.098 4.550 -0.065 0.000 0.336 366 Y C -1.209 174.805 175.900 0.190 0.000 0.979 366 Y CA -0.528 57.598 58.100 0.043 0.000 1.080 366 Y CB 1.960 40.226 38.460 -0.324 0.000 1.190 366 Y HN 0.670 nan 8.280 nan 0.000 0.446 367 S N 6.788 122.195 115.700 -0.488 0.000 2.457 367 S HA 0.294 4.719 4.470 -0.076 0.000 0.289 367 S C 0.829 174.868 174.600 -0.935 0.000 1.163 367 S CA -0.753 57.130 58.200 -0.529 0.000 1.078 367 S CB 0.646 63.755 63.200 -0.152 0.000 0.987 367 S HN 0.888 nan 8.310 nan 0.000 0.482 368 M N 4.756 124.026 119.600 -0.551 0.000 2.156 368 M HA -0.008 4.426 4.480 -0.076 0.000 0.264 368 M C 2.656 178.820 176.300 -0.226 0.000 1.067 368 M CA 1.974 57.115 55.300 -0.265 0.000 1.131 368 M CB -1.778 30.777 32.600 -0.075 0.000 1.368 368 M HN 0.828 nan 8.290 nan 0.000 0.416 369 K N 0.951 121.205 120.400 -0.243 0.000 2.057 369 K HA -0.073 4.202 4.320 -0.076 0.000 0.206 369 K C 2.163 178.690 176.600 -0.121 0.000 1.050 369 K CA 2.103 58.303 56.287 -0.145 0.000 0.935 369 K CB -1.430 30.992 32.500 -0.130 0.000 0.715 369 K HN 0.517 nan 8.250 nan 0.000 0.439 370 K N 0.785 121.089 120.400 -0.159 0.000 2.400 370 K HA 0.119 4.394 4.320 -0.076 0.000 0.194 370 K C 0.855 177.375 176.600 -0.133 0.000 1.033 370 K CA 0.912 57.139 56.287 -0.101 0.000 1.021 370 K CB -0.504 31.980 32.500 -0.026 0.000 0.808 370 K HN 0.647 nan 8.250 nan 0.000 0.505 371 D N -0.155 120.097 120.400 -0.247 0.000 2.697 371 D HA -0.177 4.417 4.640 -0.076 0.000 0.235 371 D C -0.300 175.935 176.300 -0.109 0.000 1.167 371 D CA 1.381 55.287 54.000 -0.156 0.000 0.656 371 D CB -1.447 39.383 40.800 0.051 0.000 1.025 371 D HN 0.699 nan 8.370 nan 0.000 0.419 372 K N 1.065 121.251 120.400 -0.357 0.000 2.468 372 K HA 0.399 4.674 4.320 -0.076 0.000 0.252 372 K C -1.118 175.338 176.600 -0.240 0.000 0.932 372 K CA -0.824 55.347 56.287 -0.193 0.000 0.794 372 K CB 0.963 33.312 32.500 -0.253 0.000 1.241 372 K HN 0.006 nan 8.250 nan 0.000 0.428 373 Y N 1.846 122.192 120.300 0.077 0.000 2.352 373 Y HA 0.343 4.847 4.550 -0.076 0.000 0.326 373 Y C -0.737 175.155 175.900 -0.012 0.000 1.166 373 Y CA -0.133 58.087 58.100 0.200 0.000 1.182 373 Y CB 1.221 39.814 38.460 0.223 0.000 1.216 373 Y HN 0.397 nan 8.280 nan 0.000 0.474 374 Y N 2.984 123.529 120.300 0.408 0.000 2.338 374 Y HA 0.592 5.095 4.550 -0.078 0.000 0.333 374 Y C -0.682 175.416 175.900 0.330 0.000 0.968 374 Y CA -0.801 57.521 58.100 0.371 0.000 1.123 374 Y CB 1.236 39.909 38.460 0.356 0.000 1.165 374 Y HN 0.289 nan 8.280 nan 0.000 0.452 375 I N 3.849 124.672 120.570 0.422 0.000 2.498 375 I HA 0.230 4.354 4.170 -0.076 0.000 0.290 375 I C -1.388 174.949 176.117 0.366 0.000 1.032 375 I CA -1.174 60.293 61.300 0.277 0.000 1.073 375 I CB 2.006 39.956 38.000 -0.083 0.000 1.251 375 I HN 0.501 nan 8.210 nan 0.000 0.426 376 Y N 7.350 127.811 120.300 0.269 0.000 2.331 376 Y HA 0.399 4.904 4.550 -0.075 0.000 0.338 376 Y C 0.342 176.284 175.900 0.069 0.000 0.976 376 Y CA -0.929 57.275 58.100 0.173 0.000 1.137 376 Y CB 0.765 39.331 38.460 0.178 0.000 1.172 376 Y HN 0.702 nan 8.280 nan 0.000 0.478 377 N N 4.237 122.616 118.700 -0.534 0.000 2.643 377 N HA -0.212 4.482 4.740 -0.076 0.000 0.267 377 N C 0.935 176.309 175.510 -0.226 0.000 1.158 377 N CA 1.019 53.734 53.050 -0.557 0.000 0.684 377 N CB -0.650 37.234 38.487 -1.004 0.000 0.879 377 N HN 1.004 nan 8.380 nan 0.000 0.553 378 E N 0.793 120.928 120.200 -0.109 0.000 2.077 378 E HA -0.243 4.062 4.350 -0.076 0.000 0.193 378 E C 1.824 178.388 176.600 -0.060 0.000 0.989 378 E CA 2.302 58.653 56.400 -0.082 0.000 0.800 378 E CB 0.023 29.701 29.700 -0.037 0.000 0.746 378 E HN 0.725 nan 8.360 nan 0.000 0.452 379 K N 1.202 121.574 120.400 -0.047 0.000 2.032 379 K HA -0.202 4.073 4.320 -0.076 0.000 0.209 379 K C 1.892 178.479 176.600 -0.022 0.000 1.048 379 K CA 1.906 58.175 56.287 -0.030 0.000 0.927 379 K CB -0.864 31.620 32.500 -0.027 0.000 0.712 379 K HN 0.138 nan 8.250 nan 0.000 0.441 380 E N 0.997 121.176 120.200 -0.034 0.000 2.150 380 E HA -0.106 4.199 4.350 -0.076 0.000 0.193 380 E C 2.165 178.804 176.600 0.065 0.000 0.985 380 E CA 1.681 58.093 56.400 0.019 0.000 0.814 380 E CB -0.268 29.419 29.700 -0.023 0.000 0.752 380 E HN 0.671 nan 8.360 nan 0.000 0.466 381 S N -0.553 115.160 115.700 0.021 0.000 2.474 381 S HA -0.056 4.368 4.470 -0.076 0.000 0.235 381 S C 1.784 176.419 174.600 0.058 0.000 0.997 381 S CA 0.493 58.726 58.200 0.055 0.000 0.949 381 S CB -0.153 63.055 63.200 0.012 0.000 0.766 381 S HN 0.216 nan 8.310 nan 0.000 0.517 382 R N 0.908 121.434 120.500 0.043 0.000 2.312 382 R HA 0.216 4.510 4.340 -0.076 0.000 0.205 382 R C 0.710 177.023 176.300 0.021 0.000 0.904 382 R CA 0.631 56.775 56.100 0.074 0.000 1.052 382 R CB -0.035 30.299 30.300 0.056 0.000 1.014 382 R HN 0.493 nan 8.270 nan 0.000 0.503 383 K N 2.134 122.514 120.400 -0.033 0.000 2.322 383 K HA 0.179 4.453 4.320 -0.076 0.000 0.283 383 K C -0.155 176.218 176.600 -0.379 0.000 1.042 383 K CA -0.126 56.035 56.287 -0.210 0.000 0.958 383 K CB 0.115 32.466 32.500 -0.248 0.000 0.984 383 K HN 0.167 nan 8.250 nan 0.000 0.473 384 R N 1.261 121.520 120.500 -0.402 0.000 2.357 384 R HA 0.525 4.819 4.340 -0.076 0.000 0.296 384 R C -0.952 175.038 176.300 -0.516 0.000 1.052 384 R CA -0.262 55.659 56.100 -0.299 0.000 0.988 384 R CB 0.604 30.824 30.300 -0.133 0.000 1.025 384 R HN 0.755 nan 8.270 nan 0.000 0.469 385 Y N -0.667 119.665 120.300 0.053 0.000 2.609 385 Y HA 0.194 4.696 4.550 -0.079 0.000 0.342 385 Y C 0.385 176.443 175.900 0.263 0.000 1.058 385 Y CA -0.929 57.228 58.100 0.096 0.000 1.055 385 Y CB 1.975 40.388 38.460 -0.079 0.000 1.292 385 Y HN 0.487 nan 8.280 nan 0.000 0.476 386 S N 3.445 119.408 115.700 0.439 0.000 2.549 386 S HA 0.071 4.496 4.470 -0.076 0.000 0.286 386 S C -1.580 173.359 174.600 0.565 0.000 1.314 386 S CA -1.021 57.407 58.200 0.379 0.000 1.062 386 S CB 0.525 63.899 63.200 0.290 0.000 0.865 386 S HN 0.508 nan 8.310 nan 0.000 0.498 387 P HA -0.026 nan 4.420 nan 0.000 0.241 387 P C 0.610 178.032 177.300 0.203 0.000 1.191 387 P CA 0.677 63.852 63.100 0.126 0.000 0.771 387 P CB -0.592 31.150 31.700 0.070 0.000 0.929 388 N N 0.987 119.897 118.700 0.349 0.000 1.061 388 N HA -0.320 4.374 4.740 -0.076 0.000 0.140 388 N C 1.040 176.752 175.510 0.338 0.000 0.477 388 N CA 2.437 55.691 53.050 0.340 0.000 0.925 388 N CB -2.419 36.254 38.487 0.311 0.000 1.473 388 N HN -0.106 nan 8.380 nan 0.000 0.510 389 S N -1.109 114.731 115.700 0.233 0.000 2.515 389 S HA -0.022 4.402 4.470 -0.076 0.000 0.231 389 S C 1.690 176.246 174.600 -0.074 0.000 0.987 389 S CA 1.143 59.396 58.200 0.088 0.000 0.936 389 S CB -0.974 62.261 63.200 0.058 0.000 0.766 389 S HN 0.810 nan 8.310 nan 0.000 0.528 390 T N -1.495 112.999 114.554 -0.101 0.000 3.072 390 T HA -0.070 4.234 4.350 -0.076 0.000 0.266 390 T C 1.445 176.030 174.700 -0.192 0.000 1.127 390 T CA 0.532 62.483 62.100 -0.248 0.000 1.107 390 T CB -0.535 68.073 68.868 -0.432 0.000 0.910 390 T HN 0.436 nan 8.240 nan 0.000 0.513 391 Y N 2.119 122.279 120.300 -0.234 0.000 2.509 391 Y HA 0.199 4.689 4.550 -0.100 0.000 0.293 391 Y C 2.043 177.639 175.900 -0.506 0.000 1.133 391 Y CA 0.262 58.205 58.100 -0.262 0.000 1.283 391 Y CB -0.257 38.034 38.460 -0.281 0.000 1.001 391 Y HN 0.167 nan 8.280 nan 0.000 0.555 392 K N -0.022 119.988 120.400 -0.649 0.000 2.211 392 K HA -0.172 4.102 4.320 -0.076 0.000 0.204 392 K C 1.892 177.978 176.600 -0.857 0.000 1.047 392 K CA 1.591 57.262 56.287 -1.027 0.000 0.935 392 K CB -0.221 31.387 32.500 -1.488 0.000 0.728 392 K HN 0.383 nan 8.250 nan 0.000 0.452 393 I N -0.018 120.103 120.570 -0.749 0.000 2.163 393 I HA -0.324 3.800 4.170 -0.076 0.000 0.243 393 I C 1.782 177.274 176.117 -1.042 0.000 1.085 393 I CA 1.603 62.400 61.300 -0.839 0.000 1.347 393 I CB -0.217 37.154 38.000 -1.049 0.000 1.044 393 I HN 0.156 nan 8.210 nan 0.000 0.408 394 Y N -0.081 119.654 120.300 -0.941 0.000 2.365 394 Y HA -0.040 4.529 4.550 0.032 0.000 0.293 394 Y C 2.289 177.244 175.900 -1.575 0.000 1.119 394 Y CA 0.685 57.999 58.100 -1.309 0.000 1.203 394 Y CB -0.308 37.315 38.460 -1.395 0.000 1.026 394 Y HN 0.033 nan 8.280 nan 0.000 0.549 395 L N -0.781 119.772 121.223 -1.116 0.000 2.141 395 L HA -0.193 4.102 4.340 -0.076 0.000 0.209 395 L C 2.602 179.297 176.870 -0.290 0.000 1.094 395 L CA 0.952 55.423 54.840 -0.615 0.000 0.763 395 L CB -0.652 41.132 42.059 -0.459 0.000 0.908 395 L HN 0.247 nan 8.230 nan 0.000 0.437 396 A N -0.306 122.348 122.820 -0.276 0.000 1.873 396 A HA -0.194 4.080 4.320 -0.076 0.000 0.215 396 A C 2.301 179.764 177.584 -0.200 0.000 1.186 396 A CA 1.353 53.334 52.037 -0.093 0.000 0.616 396 A CB -0.335 18.632 19.000 -0.056 0.000 0.823 396 A HN 0.226 nan 8.150 nan 0.000 0.442 397 M N -0.981 118.366 119.600 -0.421 0.000 2.159 397 M HA -0.068 4.366 4.480 -0.076 0.000 0.263 397 M C 1.916 178.217 176.300 0.002 0.000 1.063 397 M CA 1.279 56.349 55.300 -0.384 0.000 1.110 397 M CB -1.454 30.663 32.600 -0.806 0.000 1.374 397 M HN 0.439 nan 8.290 nan 0.000 0.411 398 F N 0.051 120.023 119.950 0.036 0.000 2.186 398 F HA 0.033 4.496 4.527 -0.106 0.000 0.299 398 F C 2.653 178.491 175.800 0.064 0.000 1.090 398 F CA 0.977 59.124 58.000 0.245 0.000 1.307 398 F CB -2.099 37.086 39.000 0.308 0.000 1.019 398 F HN 0.192 nan 8.300 nan 0.000 0.489 399 G N 0.135 109.024 108.800 0.149 0.000 2.422 399 G HA2 -0.165 3.749 3.960 -0.076 0.000 0.218 399 G HA3 -0.165 3.749 3.960 -0.076 0.000 0.218 399 G C 1.852 176.745 174.900 -0.012 0.000 1.146 399 G CA 0.627 45.744 45.100 0.027 0.000 0.769 399 G HN 0.323 nan 8.290 nan 0.000 0.547 400 L N 0.129 121.347 121.223 -0.009 0.000 2.072 400 L HA 0.007 4.301 4.340 -0.076 0.000 0.205 400 L C 2.520 179.297 176.870 -0.154 0.000 1.079 400 L CA 1.280 56.083 54.840 -0.063 0.000 0.752 400 L CB -0.333 41.703 42.059 -0.038 0.000 0.906 400 L HN 0.165 nan 8.230 nan 0.000 0.436 401 D N 0.398 120.809 120.400 0.018 0.000 2.123 401 D HA -0.187 4.407 4.640 -0.076 0.000 0.196 401 D C 2.107 178.304 176.300 -0.173 0.000 0.992 401 D CA 1.336 55.353 54.000 0.027 0.000 0.833 401 D CB 0.142 41.197 40.800 0.425 0.000 0.954 401 D HN 0.088 nan 8.370 nan 0.000 0.455 402 R N -1.444 118.985 120.500 -0.119 0.000 2.310 402 R HA 0.109 4.403 4.340 -0.076 0.000 0.202 402 R C 0.062 176.362 176.300 -0.001 0.000 0.933 402 R CA 0.278 56.313 56.100 -0.107 0.000 1.054 402 R CB -0.177 29.992 30.300 -0.220 0.000 0.985 402 R HN 0.361 nan 8.270 nan 0.000 0.489 403 H N -1.884 117.189 119.070 0.005 0.000 2.958 403 H HA -0.163 4.349 4.556 -0.073 0.000 0.274 403 H C 0.965 176.285 175.328 -0.014 0.000 1.184 403 H CA 0.865 56.914 56.048 0.001 0.000 1.143 403 H CB -2.066 27.697 29.762 0.001 0.000 1.297 403 H HN 0.255 nan 8.280 nan 0.000 0.356 404 I N -0.044 120.540 120.570 0.023 0.000 2.315 404 I HA -0.111 4.013 4.170 -0.076 0.000 0.248 404 I C 1.402 177.507 176.117 -0.019 0.000 1.117 404 I CA 1.584 62.879 61.300 -0.009 0.000 1.404 404 I CB 0.012 37.985 38.000 -0.044 0.000 1.071 404 I HN 0.322 nan 8.210 nan 0.000 0.419 405 I N -1.856 118.704 120.570 -0.017 0.000 3.042 405 I HA 0.545 4.669 4.170 -0.076 0.000 0.310 405 I C -1.021 175.110 176.117 0.024 0.000 1.117 405 I CA -0.909 60.390 61.300 -0.003 0.000 1.003 405 I CB 2.135 40.124 38.000 -0.018 0.000 1.228 405 I HN 0.006 nan 8.210 nan 0.000 0.443 406 N N 0.134 118.858 118.700 0.041 0.000 3.316 406 N HA 0.400 5.095 4.740 -0.076 0.000 0.300 406 N C 0.071 175.606 175.510 0.042 0.000 1.567 406 N CA -0.067 53.016 53.050 0.054 0.000 0.821 406 N CB 0.206 38.755 38.487 0.103 0.000 1.748 406 N HN 0.597 nan 8.380 nan 0.000 0.603 407 D N -1.768 118.659 120.400 0.044 0.000 2.224 407 D HA 0.023 4.617 4.640 -0.076 0.000 0.205 407 D C 1.625 177.943 176.300 0.030 0.000 0.965 407 D CA 1.997 56.017 54.000 0.033 0.000 0.852 407 D CB -0.854 39.966 40.800 0.033 0.000 0.947 407 D HN 0.773 nan 8.370 nan 0.000 0.494 408 E N -0.562 119.659 120.200 0.034 0.000 2.140 408 E HA 0.153 4.458 4.350 -0.076 0.000 0.191 408 E C 0.917 177.535 176.600 0.030 0.000 0.973 408 E CA 0.791 57.209 56.400 0.029 0.000 0.829 408 E CB 0.085 29.803 29.700 0.029 0.000 0.781 408 E HN 0.458 nan 8.360 nan 0.000 0.466 409 N N -0.673 118.048 118.700 0.035 0.000 2.558 409 N HA 0.169 4.863 4.740 -0.076 0.000 0.285 409 N C -0.607 174.929 175.510 0.043 0.000 1.112 409 N CA 0.293 53.366 53.050 0.038 0.000 0.857 409 N CB 1.831 40.340 38.487 0.037 0.000 1.376 409 N HN 0.082 nan 8.380 nan 0.000 0.526 410 S N 0.638 116.368 115.700 0.050 0.000 2.846 410 S HA 0.339 4.763 4.470 -0.076 0.000 0.249 410 S C 0.774 175.451 174.600 0.128 0.000 1.028 410 S CA -0.366 57.880 58.200 0.076 0.000 1.043 410 S CB -0.105 63.138 63.200 0.072 0.000 0.990 410 S HN 0.680 nan 8.310 nan 0.000 0.564 411 R N 1.158 121.715 120.500 0.096 0.000 2.594 411 R HA 0.798 5.093 4.340 -0.076 0.000 0.272 411 R C -0.236 176.155 176.300 0.152 0.000 1.074 411 R CA 0.104 56.278 56.100 0.124 0.000 1.105 411 R CB -0.391 29.964 30.300 0.091 0.000 1.008 411 R HN 0.611 nan 8.270 nan 0.000 0.472 412 M N 1.924 121.663 119.600 0.231 0.000 2.326 412 M HA 0.302 4.736 4.480 -0.076 0.000 0.292 412 M C -0.275 176.245 176.300 0.366 0.000 1.081 412 M CA -0.818 54.637 55.300 0.259 0.000 0.919 412 M CB 2.726 35.495 32.600 0.281 0.000 1.634 412 M HN 0.865 nan 8.290 nan 0.000 0.451 413 S N 1.273 117.138 115.700 0.275 0.000 2.580 413 S HA 0.379 4.803 4.470 -0.076 0.000 0.274 413 S C -0.861 173.904 174.600 0.276 0.000 1.329 413 S CA -0.681 57.678 58.200 0.266 0.000 1.036 413 S CB 0.850 64.147 63.200 0.161 0.000 0.919 413 S HN 0.662 nan 8.310 nan 0.000 0.515 414 W N 3.434 124.741 121.300 0.012 0.000 2.238 414 W HA 0.329 4.943 4.660 -0.077 0.000 0.321 414 W C 0.659 177.011 176.519 -0.278 0.000 1.293 414 W CA -1.025 56.155 57.345 -0.276 0.000 1.204 414 W CB 0.241 29.620 29.460 -0.136 0.000 1.167 414 W HN 0.860 nan 8.180 nan 0.000 0.553 415 N N 3.069 121.450 118.700 -0.532 0.000 2.370 415 N HA -0.081 4.614 4.740 -0.076 0.000 0.198 415 N C 0.161 175.314 175.510 -0.595 0.000 1.156 415 N CA 0.794 53.595 53.050 -0.417 0.000 0.839 415 N CB -0.755 37.559 38.487 -0.289 0.000 0.989 415 N HN 0.798 nan 8.380 nan 0.000 0.468 416 H N -2.064 116.116 119.070 -1.484 0.000 3.642 416 H HA -0.145 4.366 4.556 -0.075 0.000 0.185 416 H C -0.600 174.121 175.328 -1.010 0.000 0.992 416 H CA 1.295 56.312 56.048 -1.720 0.000 1.216 416 H CB -1.537 27.689 29.762 -0.894 0.000 1.055 416 H HN 0.312 nan 8.280 nan 0.000 0.351 417 K N 1.457 121.491 120.400 -0.610 0.000 2.412 417 K HA 0.091 4.366 4.320 -0.076 0.000 0.281 417 K C 0.148 176.649 176.600 -0.165 0.000 1.027 417 K CA -0.115 55.969 56.287 -0.338 0.000 0.989 417 K CB 0.322 32.565 32.500 -0.430 0.000 0.935 417 K HN 0.250 nan 8.250 nan 0.000 0.475 418 H N 3.098 122.099 119.070 -0.115 0.000 2.955 418 H HA 0.049 4.560 4.556 -0.075 0.000 0.290 418 H C -1.071 174.178 175.328 -0.131 0.000 1.047 418 H CA 0.354 56.434 56.048 0.053 0.000 1.484 418 H CB -0.002 29.799 29.762 0.064 0.000 1.501 418 H HN 0.325 nan 8.280 nan 0.000 0.521 419 Y N 5.738 125.870 120.300 -0.280 0.000 2.488 419 Y HA 0.235 4.740 4.550 -0.075 0.000 0.325 419 Y C -1.236 174.366 175.900 -0.496 0.000 1.204 419 Y CA -2.602 55.407 58.100 -0.152 0.000 1.229 419 Y CB 1.254 39.887 38.460 0.288 0.000 1.274 419 Y HN 0.625 nan 8.280 nan 0.000 0.493 420 P HA 0.057 nan 4.420 nan 0.000 0.249 420 P C -0.420 176.718 177.300 -0.270 0.000 1.229 420 P CA 0.837 63.835 63.100 -0.170 0.000 0.788 420 P CB -0.208 31.431 31.700 -0.102 0.000 1.072 421 F N -0.801 118.887 119.950 -0.436 0.000 2.499 421 F HA 0.560 5.042 4.527 -0.076 0.000 0.333 421 F C 1.264 176.906 175.800 -0.262 0.000 1.138 421 F CA -0.541 57.161 58.000 -0.497 0.000 0.945 421 F CB 0.390 38.729 39.000 -1.103 0.000 1.181 421 F HN -0.086 nan 8.300 nan 0.000 0.435 422 D N 1.483 121.805 120.400 -0.129 0.000 2.158 422 D HA -0.023 4.572 4.640 -0.076 0.000 0.197 422 D C 2.073 178.351 176.300 -0.037 0.000 0.995 422 D CA 2.213 56.179 54.000 -0.057 0.000 0.846 422 D CB -0.388 40.394 40.800 -0.030 0.000 0.941 422 D HN 1.537 nan 8.370 nan 0.000 0.456 423 A N -0.903 121.915 122.820 -0.004 0.000 2.125 423 A HA 0.095 4.369 4.320 -0.076 0.000 0.219 423 A C 1.821 179.529 177.584 0.207 0.000 1.156 423 A CA 1.472 53.556 52.037 0.078 0.000 0.671 423 A CB -0.676 18.388 19.000 0.108 0.000 0.794 423 A HN 0.710 nan 8.150 nan 0.000 0.459 424 W N -0.260 120.984 121.300 -0.092 0.000 3.077 424 W HA 0.179 4.795 4.660 -0.075 0.000 0.266 424 W C 0.330 176.824 176.519 -0.040 0.000 1.300 424 W CA -0.454 56.866 57.345 -0.040 0.000 1.586 424 W CB -1.083 28.366 29.460 -0.018 0.000 1.103 424 W HN 0.379 nan 8.180 nan 0.000 0.652 425 N N 1.670 120.294 118.700 -0.127 0.000 3.250 425 N HA 0.129 4.823 4.740 -0.076 0.000 0.307 425 N C -0.174 174.424 175.510 -1.520 0.000 1.355 425 N CA 0.033 52.483 53.050 -0.999 0.000 1.192 425 N CB -0.238 37.918 38.487 -0.550 0.000 1.478 425 N HN 0.072 nan 8.380 nan 0.000 0.543 426 K N -2.862 116.968 120.400 -0.950 0.000 2.711 426 K HA 0.415 4.690 4.320 -0.076 0.000 0.294 426 K C -0.844 175.816 176.600 0.099 0.000 1.037 426 K CA -1.039 55.029 56.287 -0.365 0.000 0.858 426 K CB 0.299 32.685 32.500 -0.190 0.000 1.521 426 K HN -0.059 nan 8.250 nan 0.000 0.386 427 E N 1.397 121.717 120.200 0.199 0.000 2.422 427 E HA 0.179 4.483 4.350 -0.076 0.000 0.260 427 E C -0.490 176.202 176.600 0.155 0.000 1.108 427 E CA 0.134 56.703 56.400 0.281 0.000 0.943 427 E CB 0.205 30.026 29.700 0.202 0.000 0.961 427 E HN 0.429 nan 8.360 nan 0.000 0.443 428 Q N 0.278 120.162 119.800 0.140 0.000 2.495 428 Q HA 0.520 4.814 4.340 -0.076 0.000 0.287 428 Q C -1.178 174.777 176.000 -0.076 0.000 1.078 428 Q CA -0.691 55.054 55.803 -0.096 0.000 0.793 428 Q CB 2.130 30.639 28.738 -0.382 0.000 1.459 428 Q HN 0.923 nan 8.270 nan 0.000 0.422 429 D N -0.865 119.399 120.400 -0.227 0.000 2.585 429 D HA 0.216 4.810 4.640 -0.076 0.000 0.254 429 D C 0.642 176.659 176.300 -0.472 0.000 1.067 429 D CA -0.817 53.081 54.000 -0.169 0.000 1.090 429 D CB 0.565 41.321 40.800 -0.073 0.000 1.408 429 D HN 0.376 nan 8.370 nan 0.000 0.554 430 L N 0.526 121.571 121.223 -0.296 0.000 2.042 430 L HA -0.111 4.183 4.340 -0.076 0.000 0.210 430 L C 1.337 178.021 176.870 -0.309 0.000 1.076 430 L CA 1.962 56.576 54.840 -0.377 0.000 0.749 430 L CB -0.972 41.038 42.059 -0.081 0.000 0.893 430 L HN 0.350 nan 8.230 nan 0.000 0.432 431 N N -0.607 117.976 118.700 -0.195 0.000 2.120 431 N HA -0.164 4.531 4.740 -0.076 0.000 0.188 431 N C 1.875 177.281 175.510 -0.173 0.000 1.024 431 N CA 2.026 54.993 53.050 -0.138 0.000 0.852 431 N CB -0.849 37.586 38.487 -0.087 0.000 1.003 431 N HN 0.656 nan 8.380 nan 0.000 0.424 432 T N -1.612 112.806 114.554 -0.227 0.000 2.857 432 T HA 0.135 4.440 4.350 -0.076 0.000 0.266 432 T C 2.011 176.535 174.700 -0.292 0.000 1.048 432 T CA 1.058 63.030 62.100 -0.214 0.000 1.139 432 T CB -0.329 68.425 68.868 -0.191 0.000 0.874 432 T HN 0.149 nan 8.240 nan 0.000 0.455 433 A N 1.264 123.778 122.820 -0.510 0.000 1.933 433 A HA 0.118 4.393 4.320 -0.076 0.000 0.218 433 A C 2.352 179.843 177.584 -0.155 0.000 1.175 433 A CA 1.873 53.545 52.037 -0.609 0.000 0.628 433 A CB -0.753 17.351 19.000 -1.494 0.000 0.814 433 A HN 0.486 nan 8.150 nan 0.000 0.444 434 M N -0.590 118.959 119.600 -0.084 0.000 2.156 434 M HA -0.083 4.351 4.480 -0.076 0.000 0.264 434 M C 2.214 178.477 176.300 -0.061 0.000 1.067 434 M CA 2.044 57.334 55.300 -0.017 0.000 1.131 434 M CB -0.529 32.053 32.600 -0.029 0.000 1.368 434 M HN 0.581 nan 8.290 nan 0.000 0.416 435 Q N -0.277 119.482 119.800 -0.068 0.000 2.084 435 Q HA -0.173 4.121 4.340 -0.076 0.000 0.202 435 Q C 0.673 176.666 176.000 -0.012 0.000 0.978 435 Q CA 1.545 57.325 55.803 -0.039 0.000 0.844 435 Q CB -0.059 28.650 28.738 -0.049 0.000 0.898 435 Q HN 0.509 nan 8.270 nan 0.000 0.426 436 N N 0.189 118.877 118.700 -0.020 0.000 2.276 436 N HA 0.011 4.706 4.740 -0.076 0.000 0.212 436 N C -0.513 175.080 175.510 0.138 0.000 1.127 436 N CA 0.225 53.316 53.050 0.068 0.000 0.834 436 N CB 0.838 39.375 38.487 0.083 0.000 1.014 436 N HN 0.065 nan 8.380 nan 0.000 0.491 437 S N 0.537 116.251 115.700 0.024 0.000 3.336 437 S HA -0.155 4.270 4.470 -0.076 0.000 0.362 437 S C 0.060 174.547 174.600 -0.190 0.000 0.941 437 S CA -0.105 58.088 58.200 -0.012 0.000 1.297 437 S CB -1.203 62.041 63.200 0.074 0.000 0.915 437 S HN 0.129 nan 8.310 nan 0.000 0.527 438 V N 4.681 124.288 119.914 -0.512 0.000 2.341 438 V HA 0.084 4.159 4.120 -0.076 0.000 0.248 438 V C 1.593 177.068 176.094 -1.032 0.000 1.107 438 V CA -0.280 61.187 62.300 -1.389 0.000 1.069 438 V CB 0.526 31.592 31.823 -1.260 0.000 1.177 438 V HN 0.597 nan 8.190 nan 0.000 0.492 439 N N 4.869 122.860 118.700 -1.181 0.000 2.091 439 N HA -0.207 4.487 4.740 -0.076 0.000 0.193 439 N C 1.770 177.194 175.510 -0.143 0.000 1.021 439 N CA 2.027 54.851 53.050 -0.377 0.000 0.862 439 N CB -0.188 38.207 38.487 -0.154 0.000 1.018 439 N HN 0.925 nan 8.380 nan 0.000 0.429 440 W N 0.020 121.089 121.300 -0.385 0.000 2.374 440 W HA -0.154 4.461 4.660 -0.075 0.000 0.288 440 W C 1.851 178.317 176.519 -0.089 0.000 1.218 440 W CA 0.241 57.491 57.345 -0.158 0.000 1.245 440 W CB -1.321 28.028 29.460 -0.185 0.000 1.126 440 W HN 0.061 nan 8.180 nan 0.000 0.545 441 Y N 1.250 121.129 120.300 -0.702 0.000 2.128 441 Y HA -0.240 4.262 4.550 -0.079 0.000 0.284 441 Y C 2.323 177.885 175.900 -0.565 0.000 1.154 441 Y CA 2.749 60.367 58.100 -0.805 0.000 1.149 441 Y CB -1.081 36.587 38.460 -1.319 0.000 0.976 441 Y HN -0.184 nan 8.280 nan 0.000 0.505 442 F N 0.192 120.112 119.950 -0.051 0.000 2.367 442 F HA -0.053 4.432 4.527 -0.071 0.000 0.298 442 F C 2.193 177.982 175.800 -0.019 0.000 1.094 442 F CA 1.263 59.209 58.000 -0.090 0.000 1.409 442 F CB -0.336 38.581 39.000 -0.139 0.000 1.064 442 F HN 0.065 nan 8.300 nan 0.000 0.528 443 E N 0.002 120.370 120.200 0.279 0.000 2.106 443 E HA -0.184 4.121 4.350 -0.076 0.000 0.192 443 E C 2.155 178.869 176.600 0.190 0.000 0.984 443 E CA 0.648 57.258 56.400 0.350 0.000 0.806 443 E CB -0.088 29.813 29.700 0.335 0.000 0.750 443 E HN 0.211 nan 8.360 nan 0.000 0.458 444 R N 0.725 121.286 120.500 0.103 0.000 2.081 444 R HA -0.085 4.209 4.340 -0.076 0.000 0.235 444 R C 2.124 178.401 176.300 -0.038 0.000 1.131 444 R CA 1.025 57.148 56.100 0.038 0.000 0.960 444 R CB -0.139 30.169 30.300 0.013 0.000 0.856 444 R HN 0.139 nan 8.270 nan 0.000 0.436 445 I N -0.568 119.921 120.570 -0.135 0.000 2.179 445 I HA -0.302 3.822 4.170 -0.076 0.000 0.242 445 I C 2.385 178.513 176.117 0.018 0.000 1.088 445 I CA 1.541 62.773 61.300 -0.113 0.000 1.357 445 I CB -0.418 37.481 38.000 -0.168 0.000 1.051 445 I HN 0.243 nan 8.210 nan 0.000 0.409 446 S N 0.498 116.237 115.700 0.065 0.000 2.383 446 S HA -0.229 4.195 4.470 -0.076 0.000 0.229 446 S C 1.639 176.335 174.600 0.159 0.000 1.030 446 S CA 1.765 60.055 58.200 0.149 0.000 1.002 446 S CB -0.357 62.962 63.200 0.198 0.000 0.829 446 S HN 0.371 nan 8.310 nan 0.000 0.467 447 D N 0.969 121.447 120.400 0.131 0.000 2.263 447 D HA -0.051 4.544 4.640 -0.076 0.000 0.208 447 D C 1.789 178.154 176.300 0.110 0.000 0.971 447 D CA 0.885 54.953 54.000 0.114 0.000 0.867 447 D CB -0.210 40.647 40.800 0.097 0.000 0.929 447 D HN 0.621 nan 8.370 nan 0.000 0.492 448 Q N -0.428 119.425 119.800 0.089 0.000 2.319 448 Q HA 0.213 4.508 4.340 -0.076 0.000 0.202 448 Q C 0.227 176.275 176.000 0.079 0.000 0.896 448 Q CA 0.022 55.865 55.803 0.067 0.000 0.942 448 Q CB 1.110 29.861 28.738 0.023 0.000 1.083 448 Q HN 0.263 nan 8.270 nan 0.000 0.510 449 I N 2.333 122.990 120.570 0.146 0.000 2.315 449 I HA 0.257 4.381 4.170 -0.076 0.000 0.291 449 I C -2.243 174.026 176.117 0.252 0.000 1.006 449 I CA -2.440 58.953 61.300 0.154 0.000 1.265 449 I CB 1.126 39.274 38.000 0.246 0.000 1.387 449 I HN -0.206 nan 8.210 nan 0.000 0.475 450 P HA 0.051 nan 4.420 nan 0.000 0.269 450 P C 0.507 177.831 177.300 0.040 0.000 1.209 450 P CA -0.337 62.829 63.100 0.110 0.000 0.776 450 P CB 0.801 32.531 31.700 0.050 0.000 0.876 451 K N 3.291 123.567 120.400 -0.207 0.000 2.103 451 K HA -0.229 4.045 4.320 -0.076 0.000 0.207 451 K C 1.697 178.089 176.600 -0.348 0.000 1.048 451 K CA 1.718 57.593 56.287 -0.687 0.000 0.930 451 K CB -0.252 31.744 32.500 -0.840 0.000 0.716 451 K HN 0.530 nan 8.250 nan 0.000 0.444 452 N N -0.036 118.559 118.700 -0.174 0.000 2.166 452 N HA -0.262 4.433 4.740 -0.076 0.000 0.186 452 N C 1.950 177.404 175.510 -0.095 0.000 1.019 452 N CA 1.427 54.403 53.050 -0.123 0.000 0.856 452 N CB -0.677 37.765 38.487 -0.074 0.000 0.993 452 N HN 0.357 nan 8.380 nan 0.000 0.426 453 Y N 2.079 122.281 120.300 -0.162 0.000 2.145 453 Y HA -0.145 4.365 4.550 -0.066 0.000 0.286 453 Y C 2.487 178.234 175.900 -0.256 0.000 1.145 453 Y CA 2.393 60.386 58.100 -0.178 0.000 1.148 453 Y CB -0.635 37.746 38.460 -0.132 0.000 0.981 453 Y HN 0.047 nan 8.280 nan 0.000 0.507 454 T N 0.753 115.244 114.554 -0.105 0.000 2.708 454 T HA -0.189 4.115 4.350 -0.076 0.000 0.266 454 T C 2.114 176.664 174.700 -0.250 0.000 1.037 454 T CA 1.473 63.448 62.100 -0.208 0.000 1.146 454 T CB -0.823 68.115 68.868 0.118 0.000 0.865 454 T HN 0.502 nan 8.240 nan 0.000 0.435 455 A N 1.302 123.984 122.820 -0.229 0.000 1.908 455 A HA -0.144 4.131 4.320 -0.076 0.000 0.218 455 A C 2.558 180.024 177.584 -0.196 0.000 1.181 455 A CA 2.118 54.040 52.037 -0.192 0.000 0.627 455 A CB -1.288 17.601 19.000 -0.186 0.000 0.818 455 A HN 0.468 nan 8.150 nan 0.000 0.445 456 T N -0.181 114.217 114.554 -0.261 0.000 2.746 456 T HA -0.140 4.165 4.350 -0.076 0.000 0.267 456 T C 2.121 176.639 174.700 -0.303 0.000 1.039 456 T CA 1.572 63.505 62.100 -0.277 0.000 1.142 456 T CB -0.222 68.458 68.868 -0.313 0.000 0.866 456 T HN 0.444 nan 8.240 nan 0.000 0.444 457 Q N 0.394 119.927 119.800 -0.446 0.000 2.079 457 Q HA 0.054 4.348 4.340 -0.076 0.000 0.200 457 Q C 2.349 178.325 176.000 -0.040 0.000 0.974 457 Q CA 0.899 56.516 55.803 -0.310 0.000 0.840 457 Q CB -0.620 27.757 28.738 -0.603 0.000 0.898 457 Q HN 0.359 nan 8.270 nan 0.000 0.430 458 L N 1.068 122.264 121.223 -0.044 0.000 2.093 458 L HA -0.146 4.148 4.340 -0.076 0.000 0.208 458 L C 2.642 179.542 176.870 0.051 0.000 1.085 458 L CA 2.218 57.097 54.840 0.066 0.000 0.755 458 L CB -1.414 40.679 42.059 0.056 0.000 0.904 458 L HN 0.216 nan 8.230 nan 0.000 0.435 459 K N -0.660 119.729 120.400 -0.019 0.000 2.025 459 K HA -0.185 4.090 4.320 -0.076 0.000 0.207 459 K C 2.053 178.649 176.600 -0.007 0.000 1.049 459 K CA 1.666 57.941 56.287 -0.020 0.000 0.933 459 K CB -0.946 31.519 32.500 -0.057 0.000 0.714 459 K HN 0.486 nan 8.250 nan 0.000 0.438 460 Q N -0.397 119.389 119.800 -0.023 0.000 2.124 460 Q HA 0.068 4.362 4.340 -0.076 0.000 0.202 460 Q C 2.186 178.224 176.000 0.064 0.000 0.977 460 Q CA 1.401 57.203 55.803 -0.002 0.000 0.850 460 Q CB -0.145 28.566 28.738 -0.045 0.000 0.901 460 Q HN 0.541 nan 8.270 nan 0.000 0.429 461 L N 0.284 121.576 121.223 0.115 0.000 2.492 461 L HA -0.001 4.293 4.340 -0.076 0.000 0.223 461 L C -0.069 176.855 176.870 0.091 0.000 1.132 461 L CA -0.098 54.837 54.840 0.159 0.000 0.850 461 L CB -0.020 42.191 42.059 0.254 0.000 0.966 461 L HN 0.257 nan 8.230 nan 0.000 0.454 462 N N -0.610 118.129 118.700 0.064 0.000 2.740 462 N HA -0.287 4.407 4.740 -0.076 0.000 0.248 462 N C -0.364 175.141 175.510 -0.010 0.000 1.062 462 N CA 0.672 53.736 53.050 0.024 0.000 0.704 462 N CB -1.754 36.733 38.487 0.001 0.000 0.968 462 N HN 0.349 nan 8.380 nan 0.000 0.547 463 Y N 1.369 121.621 120.300 -0.081 0.000 2.640 463 Y HA 0.331 4.814 4.550 -0.111 0.000 0.355 463 Y C 1.644 177.479 175.900 -0.108 0.000 1.088 463 Y CA 1.162 59.180 58.100 -0.136 0.000 1.443 463 Y CB -0.238 38.135 38.460 -0.146 0.000 1.224 463 Y HN 0.484 nan 8.280 nan 0.000 0.516 464 G N 4.799 113.412 108.800 -0.313 0.000 2.634 464 G HA2 -0.499 3.416 3.960 -0.076 0.000 0.309 464 G HA3 -0.499 3.416 3.960 -0.076 0.000 0.309 464 G C 0.804 175.687 174.900 -0.029 0.000 1.265 464 G CA 0.749 45.727 45.100 -0.203 0.000 0.998 464 G HN 0.911 nan 8.290 nan 0.000 0.551 465 N N 1.112 119.822 118.700 0.017 0.000 2.461 465 N HA 0.056 4.750 4.740 -0.076 0.000 0.188 465 N C 0.990 176.529 175.510 0.049 0.000 1.134 465 N CA 1.282 54.352 53.050 0.033 0.000 0.878 465 N CB -0.199 38.305 38.487 0.027 0.000 0.972 465 N HN 0.985 nan 8.380 nan 0.000 0.456 466 K N -1.198 119.256 120.400 0.090 0.000 3.020 466 K HA -0.231 4.044 4.320 -0.076 0.000 0.266 466 K C -0.608 176.007 176.600 0.026 0.000 1.067 466 K CA 0.802 57.133 56.287 0.073 0.000 0.780 466 K CB -1.848 30.674 32.500 0.037 0.000 1.220 466 K HN 0.305 nan 8.250 nan 0.000 0.483 467 N N 1.348 120.074 118.700 0.043 0.000 2.469 467 N HA 0.150 4.844 4.740 -0.076 0.000 0.239 467 N C 0.602 176.121 175.510 0.015 0.000 1.053 467 N CA -0.104 52.960 53.050 0.023 0.000 0.937 467 N CB 0.571 39.082 38.487 0.039 0.000 1.163 467 N HN 0.189 nan 8.380 nan 0.000 0.509 468 L N 2.433 123.621 121.223 -0.059 0.000 2.418 468 L HA 0.149 4.443 4.340 -0.076 0.000 0.218 468 L C 1.748 178.629 176.870 0.018 0.000 1.125 468 L CA 0.427 55.178 54.840 -0.148 0.000 0.835 468 L CB -0.725 41.191 42.059 -0.239 0.000 0.953 468 L HN 0.704 nan 8.230 nan 0.000 0.454 469 G N 0.518 109.341 108.800 0.040 0.000 2.611 469 G HA2 -0.503 3.412 3.960 -0.076 0.000 0.301 469 G HA3 -0.503 3.412 3.960 -0.076 0.000 0.301 469 G C 1.091 176.049 174.900 0.097 0.000 1.233 469 G CA 0.675 45.818 45.100 0.072 0.000 0.993 469 G HN 0.392 nan 8.290 nan 0.000 0.553 470 S N -1.570 114.204 115.700 0.123 0.000 2.507 470 S HA 0.276 4.700 4.470 -0.076 0.000 0.235 470 S C 1.283 176.020 174.600 0.229 0.000 0.988 470 S CA 1.451 59.733 58.200 0.136 0.000 0.944 470 S CB -0.162 63.100 63.200 0.103 0.000 0.762 470 S HN 2.269 nan 8.310 nan 0.000 0.526 471 Y N 0.353 120.710 120.300 0.095 0.000 3.477 471 Y HA -0.288 4.210 4.550 -0.087 0.000 0.216 471 Y C 0.743 176.830 175.900 0.312 0.000 1.296 471 Y CA 0.564 58.753 58.100 0.149 0.000 1.535 471 Y CB -2.002 36.475 38.460 0.028 0.000 1.482 471 Y HN 0.447 nan 8.280 nan 0.000 0.597 472 K N -1.026 119.483 120.400 0.180 0.000 4.493 472 K HA 0.424 4.699 4.320 -0.076 0.000 0.206 472 K C 0.661 177.211 176.600 -0.082 0.000 1.105 472 K CA 0.071 56.381 56.287 0.037 0.000 1.928 472 K CB 0.131 32.645 32.500 0.022 0.000 2.779 472 K HN -0.014 nan 8.250 nan 0.000 0.614 473 S N 2.102 117.630 115.700 -0.287 0.000 3.983 473 S HA 0.053 4.477 4.470 -0.076 0.000 0.194 473 S C 0.704 174.834 174.600 -0.784 0.000 1.464 473 S CA -0.231 57.450 58.200 -0.864 0.000 1.021 473 S CB -0.723 62.084 63.200 -0.655 0.000 1.424 473 S HN 0.395 nan 8.310 nan 0.000 0.473 474 Y N -0.331 119.774 120.300 -0.325 0.000 2.483 474 Y HA -0.080 4.412 4.550 -0.096 0.000 0.291 474 Y C 1.496 177.363 175.900 -0.055 0.000 1.143 474 Y CA 0.571 58.620 58.100 -0.085 0.000 1.289 474 Y CB -0.843 37.664 38.460 0.078 0.000 0.983 474 Y HN 0.743 nan 8.280 nan 0.000 0.556 475 W N -0.869 120.113 121.300 -0.530 0.000 3.290 475 W HA 0.398 5.004 4.660 -0.090 0.000 0.287 475 W C 0.074 176.524 176.519 -0.115 0.000 1.288 475 W CA -0.577 56.545 57.345 -0.371 0.000 1.725 475 W CB -0.079 29.024 29.460 -0.594 0.000 1.103 475 W HN -0.197 nan 8.180 nan 0.000 0.670 476 M N 3.222 122.529 119.600 -0.488 0.000 2.289 476 M HA 0.143 4.577 4.480 -0.076 0.000 0.354 476 M C 0.229 176.470 176.300 -0.097 0.000 1.210 476 M CA -0.346 54.783 55.300 -0.286 0.000 1.174 476 M CB -0.025 32.305 32.600 -0.450 0.000 1.297 476 M HN 0.072 nan 8.290 nan 0.000 0.423 477 E N 1.244 121.465 120.200 0.034 0.000 2.183 477 E HA -0.247 4.058 4.350 -0.076 0.000 0.196 477 E C -0.372 176.256 176.600 0.047 0.000 1.364 477 E CA 1.060 57.508 56.400 0.079 0.000 0.700 477 E CB -1.005 28.744 29.700 0.083 0.000 1.106 477 E HN 0.839 nan 8.360 nan 0.000 0.347 478 D N -1.733 118.695 120.400 0.047 0.000 3.389 478 D HA 0.283 4.877 4.640 -0.076 0.000 0.214 478 D C 1.294 177.643 176.300 0.081 0.000 1.412 478 D CA 0.462 54.490 54.000 0.046 0.000 1.099 478 D CB -0.034 40.769 40.800 0.005 0.000 1.232 478 D HN -0.058 nan 8.370 nan 0.000 0.604 479 S N -0.359 115.401 115.700 0.101 0.000 2.387 479 S HA 0.001 4.426 4.470 -0.076 0.000 0.226 479 S C 0.878 175.547 174.600 0.115 0.000 1.026 479 S CA 0.090 58.352 58.200 0.102 0.000 0.972 479 S CB -0.227 63.036 63.200 0.104 0.000 0.814 479 S HN 0.339 nan 8.310 nan 0.000 0.477 480 L N 2.687 124.007 121.223 0.162 0.000 2.360 480 L HA 0.447 4.741 4.340 -0.076 0.000 0.276 480 L C -0.495 176.470 176.870 0.159 0.000 1.121 480 L CA 0.405 55.346 54.840 0.169 0.000 0.845 480 L CB 0.296 42.481 42.059 0.210 0.000 1.143 480 L HN 0.183 nan 8.230 nan 0.000 0.452 481 K N 6.189 126.671 120.400 0.136 0.000 2.464 481 K HA 0.631 4.905 4.320 -0.076 0.000 0.253 481 K C -1.472 175.152 176.600 0.040 0.000 0.933 481 K CA -0.717 55.639 56.287 0.115 0.000 0.801 481 K CB 2.723 35.259 32.500 0.060 0.000 1.271 481 K HN 0.600 nan 8.250 nan 0.000 0.430 482 I N 0.977 121.560 120.570 0.022 0.000 2.827 482 I HA 0.265 4.389 4.170 -0.076 0.000 0.298 482 I C -0.646 175.476 176.117 0.007 0.000 1.235 482 I CA -0.401 60.802 61.300 -0.161 0.000 1.021 482 I CB 2.245 39.934 38.000 -0.518 0.000 1.259 482 I HN 0.852 nan 8.210 nan 0.000 0.427 483 S N 3.864 119.508 115.700 -0.093 0.000 2.669 483 S HA 0.274 4.699 4.470 -0.076 0.000 0.270 483 S C 0.582 175.259 174.600 0.129 0.000 1.225 483 S CA -0.405 57.815 58.200 0.033 0.000 0.991 483 S CB 1.424 64.590 63.200 -0.057 0.000 0.987 483 S HN 0.772 nan 8.310 nan 0.000 0.552 484 N N 0.128 118.983 118.700 0.258 0.000 2.188 484 N HA -0.031 4.663 4.740 -0.076 0.000 0.184 484 N C 1.535 177.117 175.510 0.120 0.000 1.018 484 N CA 1.263 54.518 53.050 0.342 0.000 0.858 484 N CB -0.503 38.197 38.487 0.355 0.000 0.989 484 N HN 0.692 nan 8.380 nan 0.000 0.426 485 L N 0.439 121.673 121.223 0.017 0.000 2.056 485 L HA -0.111 4.184 4.340 -0.076 0.000 0.207 485 L C 1.720 178.472 176.870 -0.196 0.000 1.078 485 L CA 1.477 56.278 54.840 -0.066 0.000 0.749 485 L CB -0.271 41.750 42.059 -0.063 0.000 0.901 485 L HN 0.309 nan 8.230 nan 0.000 0.433 486 E N -0.800 119.168 120.200 -0.386 0.000 2.106 486 E HA -0.243 4.061 4.350 -0.076 0.000 0.192 486 E C 2.158 178.557 176.600 -0.335 0.000 0.984 486 E CA 0.828 56.911 56.400 -0.528 0.000 0.806 486 E CB 0.049 29.313 29.700 -0.727 0.000 0.750 486 E HN 0.528 nan 8.360 nan 0.000 0.458 487 Q N 0.170 119.822 119.800 -0.247 0.000 2.135 487 Q HA -0.160 4.135 4.340 -0.076 0.000 0.204 487 Q C 2.350 178.329 176.000 -0.036 0.000 0.981 487 Q CA 1.206 56.886 55.803 -0.204 0.000 0.856 487 Q CB -0.039 28.574 28.738 -0.208 0.000 0.902 487 Q HN 0.253 nan 8.270 nan 0.000 0.425 488 V N 0.731 120.652 119.914 0.011 0.000 2.346 488 V HA -0.197 3.877 4.120 -0.076 0.000 0.244 488 V C 2.275 178.375 176.094 0.011 0.000 1.037 488 V CA 1.147 63.508 62.300 0.103 0.000 1.029 488 V CB -0.425 31.516 31.823 0.197 0.000 0.663 488 V HN 0.242 nan 8.190 nan 0.000 0.454 489 I N -0.066 120.484 120.570 -0.034 0.000 2.179 489 I HA -0.217 3.907 4.170 -0.076 0.000 0.242 489 I C 2.396 178.430 176.117 -0.138 0.000 1.088 489 I CA 1.351 62.592 61.300 -0.100 0.000 1.357 489 I CB -0.446 37.467 38.000 -0.145 0.000 1.051 489 I HN 0.138 nan 8.210 nan 0.000 0.409 490 V N 0.485 120.331 119.914 -0.113 0.000 2.295 490 V HA -0.289 3.786 4.120 -0.076 0.000 0.246 490 V C 2.290 178.452 176.094 0.113 0.000 1.049 490 V CA 1.828 64.109 62.300 -0.033 0.000 1.024 490 V CB -0.709 31.044 31.823 -0.118 0.000 0.648 490 V HN 0.333 nan 8.190 nan 0.000 0.447 491 F N 1.273 121.182 119.950 -0.068 0.000 2.146 491 F HA -0.095 4.383 4.527 -0.082 0.000 0.298 491 F C 2.441 178.002 175.800 -0.399 0.000 1.096 491 F CA 1.796 59.739 58.000 -0.094 0.000 1.275 491 F CB -0.570 38.408 39.000 -0.037 0.000 1.008 491 F HN 0.007 nan 8.300 nan 0.000 0.480 492 K N 0.656 120.621 120.400 -0.724 0.000 2.032 492 K HA -0.217 4.057 4.320 -0.076 0.000 0.209 492 K C 1.787 177.971 176.600 -0.693 0.000 1.048 492 K CA 1.734 57.214 56.287 -1.345 0.000 0.927 492 K CB -0.612 31.233 32.500 -1.092 0.000 0.712 492 K HN 0.253 nan 8.250 nan 0.000 0.441 493 N N 1.037 119.512 118.700 -0.375 0.000 2.120 493 N HA -0.170 4.525 4.740 -0.076 0.000 0.188 493 N C 1.808 177.252 175.510 -0.109 0.000 1.024 493 N CA 1.379 54.311 53.050 -0.197 0.000 0.852 493 N CB -0.326 38.097 38.487 -0.105 0.000 1.003 493 N HN 0.313 nan 8.380 nan 0.000 0.424 494 M N -0.225 119.350 119.600 -0.042 0.000 2.108 494 M HA -0.118 4.317 4.480 -0.076 0.000 0.261 494 M C 1.415 177.673 176.300 -0.070 0.000 1.066 494 M CA 1.354 56.681 55.300 0.044 0.000 1.107 494 M CB 0.099 32.781 32.600 0.137 0.000 1.356 494 M HN 0.019 nan 8.290 nan 0.000 0.406 495 M N -0.381 119.075 119.600 -0.239 0.000 2.248 495 M HA -0.047 4.387 4.480 -0.076 0.000 0.265 495 M C 1.770 177.946 176.300 -0.207 0.000 1.079 495 M CA 1.297 56.432 55.300 -0.276 0.000 1.150 495 M CB -1.105 31.211 32.600 -0.475 0.000 1.366 495 M HN 0.206 nan 8.290 nan 0.000 0.433 496 E N 0.343 120.400 120.200 -0.238 0.000 2.318 496 E HA 0.066 4.370 4.350 -0.076 0.000 0.193 496 E C 0.545 177.091 176.600 -0.089 0.000 0.998 496 E CA 0.238 56.545 56.400 -0.156 0.000 0.859 496 E CB 0.077 29.671 29.700 -0.178 0.000 0.812 496 E HN 0.591 nan 8.360 nan 0.000 0.492 497 Q N 0.161 119.917 119.800 -0.073 0.000 2.299 497 Q HA 0.340 4.635 4.340 -0.076 0.000 0.246 497 Q C 0.479 176.482 176.000 0.005 0.000 0.935 497 Q CA 0.100 55.887 55.803 -0.026 0.000 0.887 497 Q CB 0.360 29.090 28.738 -0.014 0.000 1.223 497 Q HN 0.202 nan 8.270 nan 0.000 0.439 498 N N 2.907 121.612 118.700 0.010 0.000 3.254 498 N HA 0.009 4.703 4.740 -0.076 0.000 0.308 498 N C -0.087 175.445 175.510 0.036 0.000 1.281 498 N CA -0.181 52.880 53.050 0.019 0.000 1.212 498 N CB -0.830 nan 38.487 nan 0.000 1.478 498 N HN 0.579 nan 8.380 nan 0.000 0.548 499 N N -0.614 118.125 118.700 0.064 0.000 2.385 499 N HA -0.024 4.671 4.740 -0.076 0.000 0.291 499 N C 0.793 176.337 175.510 0.057 0.000 1.298 499 N CA -0.301 52.802 53.050 0.088 0.000 0.955 499 N CB -0.017 38.568 38.487 0.164 0.000 1.096 499 N HN 0.522 nan 8.380 nan 0.000 0.543 500 H N -0.439 118.572 119.070 -0.099 0.000 2.547 500 H HA 0.119 4.628 4.556 -0.080 0.000 0.272 500 H C -0.349 174.850 175.328 -0.214 0.000 0.989 500 H CA -0.126 55.815 56.048 -0.179 0.000 1.214 500 H CB -0.442 29.176 29.762 -0.240 0.000 1.389 500 H HN 0.360 nan 8.280 nan 0.000 0.577 501 F N 2.749 122.483 119.950 -0.360 0.000 2.456 501 F HA 0.132 4.607 4.527 -0.087 0.000 0.358 501 F C 1.236 176.945 175.800 -0.152 0.000 1.095 501 F CA -0.336 57.485 58.000 -0.298 0.000 1.216 501 F CB 0.886 39.803 39.000 -0.138 0.000 1.125 501 F HN 0.100 nan 8.300 nan 0.000 0.549 502 S N 2.166 117.903 115.700 0.061 0.000 2.593 502 S HA 0.316 4.741 4.470 -0.076 0.000 0.269 502 S C 1.084 175.708 174.600 0.040 0.000 1.334 502 S CA -0.362 57.859 58.200 0.035 0.000 1.015 502 S CB 1.413 64.629 63.200 0.028 0.000 0.912 502 S HN 0.801 nan 8.310 nan 0.000 0.541 503 K N 1.615 122.029 120.400 0.022 0.000 2.097 503 K HA 0.006 4.281 4.320 -0.076 0.000 0.205 503 K C 2.600 179.205 176.600 0.009 0.000 1.050 503 K CA 2.019 58.312 56.287 0.010 0.000 0.938 503 K CB -2.002 30.502 32.500 0.007 0.000 0.718 503 K HN 0.960 nan 8.250 nan 0.000 0.442 504 K N 0.640 121.050 120.400 0.017 0.000 2.032 504 K HA 0.193 4.468 4.320 -0.076 0.000 0.209 504 K C 2.704 179.310 176.600 0.010 0.000 1.048 504 K CA 1.950 58.247 56.287 0.018 0.000 0.927 504 K CB -1.343 31.174 32.500 0.028 0.000 0.712 504 K HN 0.788 nan 8.250 nan 0.000 0.441 505 A N 1.466 124.292 122.820 0.010 0.000 1.877 505 A HA -0.182 4.093 4.320 -0.076 0.000 0.216 505 A C 2.400 179.962 177.584 -0.035 0.000 1.186 505 A CA 2.069 54.102 52.037 -0.007 0.000 0.620 505 A CB -0.339 18.674 19.000 0.021 0.000 0.822 505 A HN 0.614 nan 8.150 nan 0.000 0.443 506 K N -0.323 120.057 120.400 -0.035 0.000 2.103 506 K HA -0.143 4.132 4.320 -0.076 0.000 0.207 506 K C 1.651 178.228 176.600 -0.039 0.000 1.048 506 K CA 1.450 57.699 56.287 -0.064 0.000 0.930 506 K CB -0.259 32.200 32.500 -0.068 0.000 0.716 506 K HN 0.379 nan 8.250 nan 0.000 0.444 507 N N 1.079 119.770 118.700 -0.015 0.000 2.270 507 N HA -0.157 4.538 4.740 -0.076 0.000 0.181 507 N C 1.765 177.288 175.510 0.022 0.000 1.016 507 N CA 0.972 54.027 53.050 0.008 0.000 0.870 507 N CB -0.050 38.447 38.487 0.016 0.000 0.979 507 N HN 0.302 nan 8.380 nan 0.000 0.431 508 Q N 0.184 119.989 119.800 0.008 0.000 2.079 508 Q HA -0.055 4.240 4.340 -0.076 0.000 0.200 508 Q C 1.999 178.002 176.000 0.005 0.000 0.974 508 Q CA 0.795 56.603 55.803 0.009 0.000 0.840 508 Q CB -0.051 28.688 28.738 0.001 0.000 0.898 508 Q HN 0.228 nan 8.270 nan 0.000 0.430 509 L N 0.238 121.450 121.223 -0.018 0.000 2.017 509 L HA -0.150 4.144 4.340 -0.076 0.000 0.208 509 L C 2.152 179.043 176.870 0.035 0.000 1.073 509 L CA 2.053 56.875 54.840 -0.030 0.000 0.745 509 L CB -0.729 41.275 42.059 -0.093 0.000 0.894 509 L HN 0.089 nan 8.230 nan 0.000 0.432 510 S N -0.867 114.870 115.700 0.061 0.000 2.359 510 S HA -0.246 4.178 4.470 -0.076 0.000 0.224 510 S C 2.124 176.881 174.600 0.262 0.000 1.035 510 S CA 1.537 59.817 58.200 0.133 0.000 1.018 510 S CB -0.643 62.585 63.200 0.045 0.000 0.876 510 S HN 0.674 nan 8.310 nan 0.000 0.448 511 S N 1.505 117.303 115.700 0.163 0.000 2.383 511 S HA -0.158 4.267 4.470 -0.076 0.000 0.229 511 S C 2.129 176.774 174.600 0.074 0.000 1.030 511 S CA 1.850 60.126 58.200 0.126 0.000 1.002 511 S CB -0.495 62.744 63.200 0.065 0.000 0.829 511 S HN 0.695 nan 8.310 nan 0.000 0.467 512 S N 0.272 116.001 115.700 0.049 0.000 2.453 512 S HA 0.071 4.496 4.470 -0.076 0.000 0.231 512 S C 1.522 176.132 174.600 0.015 0.000 1.005 512 S CA 0.536 58.739 58.200 0.006 0.000 0.949 512 S CB -0.293 62.896 63.200 -0.017 0.000 0.774 512 S HN 0.401 nan 8.310 nan 0.000 0.510 513 L N 0.805 122.077 121.223 0.080 0.000 2.567 513 L HA 0.513 4.807 4.340 -0.076 0.000 0.225 513 L C 0.436 177.357 176.870 0.087 0.000 1.119 513 L CA -0.012 54.884 54.840 0.093 0.000 0.871 513 L CB -1.098 41.051 42.059 0.151 0.000 1.036 513 L HN 0.401 nan 8.230 nan 0.000 0.459 514 L N 0.043 121.270 121.223 0.006 0.000 2.455 514 L HA 0.031 4.325 4.340 -0.076 0.000 0.272 514 L C 1.050 177.797 176.870 -0.205 0.000 1.174 514 L CA 0.771 55.398 54.840 -0.355 0.000 0.869 514 L CB 0.429 42.259 42.059 -0.381 0.000 1.130 514 L HN -0.022 nan 8.230 nan 0.000 0.474 515 I N 2.840 123.282 120.570 -0.212 0.000 3.443 515 I HA 0.211 4.336 4.170 -0.076 0.000 0.277 515 I C 0.545 176.608 176.117 -0.090 0.000 1.169 515 I CA 0.486 61.743 61.300 -0.070 0.000 1.419 515 I CB -0.439 37.596 38.000 0.058 0.000 1.331 515 I HN 0.619 nan 8.210 nan 0.000 0.458 516 K N 1.520 121.849 120.400 -0.118 0.000 2.498 516 K HA 0.422 4.697 4.320 -0.076 0.000 0.254 516 K C -1.038 175.453 176.600 -0.182 0.000 0.933 516 K CA -0.564 55.658 56.287 -0.108 0.000 0.806 516 K CB 2.788 35.286 32.500 -0.003 0.000 1.301 516 K HN -0.124 nan 8.250 nan 0.000 0.432 517 K N 3.579 123.851 120.400 -0.213 0.000 2.507 517 K HA 0.305 4.580 4.320 -0.076 0.000 0.251 517 K C -1.396 175.039 176.600 -0.275 0.000 0.943 517 K CA -0.514 55.626 56.287 -0.245 0.000 0.794 517 K CB 1.080 33.474 32.500 -0.178 0.000 1.188 517 K HN 0.922 nan 8.250 nan 0.000 0.428 518 N N 0.904 119.374 118.700 -0.383 0.000 3.343 518 N HA 0.228 4.923 4.740 -0.076 0.000 0.330 518 N C 0.614 175.986 175.510 -0.230 0.000 1.560 518 N CA -0.485 52.379 53.050 -0.310 0.000 0.752 518 N CB 0.745 39.009 38.487 -0.372 0.000 1.863 518 N HN 0.373 nan 8.380 nan 0.000 0.636 519 E N 0.035 120.138 120.200 -0.162 0.000 2.338 519 E HA -0.106 4.198 4.350 -0.076 0.000 0.197 519 E C 1.436 177.999 176.600 -0.062 0.000 1.007 519 E CA 1.324 57.670 56.400 -0.090 0.000 0.849 519 E CB -0.618 29.047 29.700 -0.059 0.000 0.774 519 E HN 0.612 nan 8.360 nan 0.000 0.506 520 K N -1.952 118.390 120.400 -0.097 0.000 2.244 520 K HA 0.243 4.518 4.320 -0.076 0.000 0.200 520 K C 0.198 176.887 176.600 0.149 0.000 1.052 520 K CA 0.811 57.120 56.287 0.037 0.000 0.980 520 K CB 0.425 33.004 32.500 0.131 0.000 0.838 520 K HN 0.640 nan 8.250 nan 0.000 0.481 521 Y N -1.620 118.686 120.300 0.010 0.000 2.725 521 Y HA 0.500 5.005 4.550 -0.076 0.000 0.333 521 Y C -1.866 174.037 175.900 0.004 0.000 1.242 521 Y CA -1.511 56.606 58.100 0.029 0.000 1.059 521 Y CB 1.122 39.602 38.460 0.033 0.000 1.306 521 Y HN -0.261 nan 8.280 nan 0.000 0.454 522 E N 1.712 122.079 120.200 0.278 0.000 2.218 522 E HA 0.535 4.839 4.350 -0.076 0.000 0.263 522 E C -1.882 174.819 176.600 0.168 0.000 0.879 522 E CA -0.824 55.624 56.400 0.080 0.000 0.762 522 E CB 2.998 32.741 29.700 0.073 0.000 1.166 522 E HN 0.658 nan 8.360 nan 0.000 0.415 523 L N 3.793 125.039 121.223 0.039 0.000 2.322 523 L HA 0.520 4.814 4.340 -0.076 0.000 0.281 523 L C -1.672 175.091 176.870 -0.178 0.000 1.014 523 L CA -0.515 54.389 54.840 0.108 0.000 0.815 523 L CB 0.627 42.831 42.059 0.242 0.000 1.247 523 L HN 0.498 nan 8.230 nan 0.000 0.421 524 Y N 2.989 123.205 120.300 -0.141 0.000 2.499 524 Y HA 0.893 5.399 4.550 -0.075 0.000 0.347 524 Y C 0.500 176.292 175.900 -0.180 0.000 0.987 524 Y CA -0.436 57.498 58.100 -0.276 0.000 1.044 524 Y CB 2.482 40.434 38.460 -0.847 0.000 1.245 524 Y HN 0.664 nan 8.280 nan 0.000 0.461 525 G N 1.531 110.342 108.800 0.019 0.000 2.356 525 G HA2 0.493 4.408 3.960 -0.076 0.000 0.294 525 G HA3 0.493 4.408 3.960 -0.076 0.000 0.294 525 G C -2.376 172.427 174.900 -0.162 0.000 1.423 525 G CA -1.032 43.890 45.100 -0.296 0.000 0.806 525 G HN 0.416 nan 8.290 nan 0.000 0.527 526 K N 0.277 120.471 120.400 -0.343 0.000 2.513 526 K HA 0.716 4.990 4.320 -0.076 0.000 0.251 526 K C 0.294 176.959 176.600 0.108 0.000 0.939 526 K CA -0.209 56.029 56.287 -0.081 0.000 0.793 526 K CB 1.503 33.860 32.500 -0.240 0.000 1.241 526 K HN 0.956 nan 8.250 nan 0.000 0.431 527 T N -0.181 114.541 114.554 0.279 0.000 2.874 527 T HA 0.803 5.107 4.350 -0.076 0.000 0.281 527 T C 0.357 175.176 174.700 0.199 0.000 0.994 527 T CA -0.591 61.708 62.100 0.332 0.000 1.015 527 T CB 1.473 70.476 68.868 0.225 0.000 1.028 527 T HN 0.601 nan 8.240 nan 0.000 0.523 528 G N 0.029 108.992 108.800 0.271 0.000 2.731 528 G HA2 0.575 4.489 3.960 -0.076 0.000 0.298 528 G HA3 0.575 4.489 3.960 -0.076 0.000 0.298 528 G C -1.228 173.816 174.900 0.241 0.000 1.424 528 G CA -0.778 44.496 45.100 0.290 0.000 1.029 528 G HN 0.843 nan 8.290 nan 0.000 0.518 529 T N 0.392 115.047 114.554 0.167 0.000 2.991 529 T HA 0.695 4.999 4.350 -0.076 0.000 0.303 529 T C 0.098 174.871 174.700 0.123 0.000 1.015 529 T CA -0.379 61.752 62.100 0.052 0.000 1.007 529 T CB 1.900 70.719 68.868 -0.080 0.000 1.034 529 T HN 0.941 nan 8.240 nan 0.000 0.446 530 G N 0.679 109.552 108.800 0.123 0.000 2.420 530 G HA2 0.802 4.717 3.960 -0.076 0.000 0.331 530 G HA3 0.802 4.717 3.960 -0.076 0.000 0.331 530 G C -0.892 174.127 174.900 0.198 0.000 1.168 530 G CA -0.601 44.595 45.100 0.159 0.000 0.936 530 G HN 1.063 nan 8.290 nan 0.000 0.479 531 I N -0.555 120.128 120.570 0.188 0.000 2.478 531 I HA 0.889 5.013 4.170 -0.076 0.000 0.287 531 I C -0.327 175.854 176.117 0.107 0.000 1.042 531 I CA -1.145 60.264 61.300 0.181 0.000 1.067 531 I CB 0.926 39.040 38.000 0.190 0.000 1.233 531 I HN 1.355 nan 8.210 nan 0.000 0.431 532 V N 3.392 123.355 119.914 0.081 0.000 2.623 532 V HA 0.805 4.880 4.120 -0.076 0.000 0.304 532 V C 0.580 176.697 176.094 0.037 0.000 1.054 532 V CA 0.021 62.356 62.300 0.060 0.000 0.882 532 V CB 1.232 33.096 31.823 0.068 0.000 1.002 532 V HN 2.682 nan 8.190 nan 0.000 0.424 533 N N 2.591 121.307 118.700 0.027 0.000 2.747 533 N HA 0.244 4.938 4.740 -0.076 0.000 0.249 533 N C 2.350 177.857 175.510 -0.004 0.000 1.107 533 N CA 2.101 55.159 53.050 0.013 0.000 0.707 533 N CB -1.396 37.100 38.487 0.016 0.000 1.054 533 N HN 3.048 nan 8.380 nan 0.000 0.555 534 G N -4.219 104.574 108.800 -0.011 0.000 2.205 534 G HA2 0.333 4.248 3.960 -0.076 0.000 0.261 534 G HA3 0.333 4.248 3.960 -0.076 0.000 0.261 534 G C 0.394 175.234 174.900 -0.101 0.000 0.980 534 G CA 2.105 47.177 45.100 -0.046 0.000 0.632 534 G HN 2.328 nan 8.290 nan 0.000 0.533 535 K N -0.389 119.969 120.400 -0.071 0.000 2.203 535 K HA 0.762 5.036 4.320 -0.076 0.000 0.251 535 K C -0.143 176.442 176.600 -0.025 0.000 0.944 535 K CA -0.936 55.285 56.287 -0.109 0.000 0.829 535 K CB 0.792 33.263 32.500 -0.048 0.000 1.125 535 K HN 0.475 nan 8.250 nan 0.000 0.430 536 Y N 1.314 121.613 120.300 -0.002 0.000 2.511 536 Y HA 0.087 4.592 4.550 -0.075 0.000 0.332 536 Y C 1.471 177.360 175.900 -0.019 0.000 1.177 536 Y CA 1.006 59.101 58.100 -0.007 0.000 1.422 536 Y CB 0.818 39.265 38.460 -0.021 0.000 1.271 536 Y HN 0.931 nan 8.280 nan 0.000 0.550 537 N N 0.136 118.925 118.700 0.149 0.000 2.118 537 N HA 0.091 4.786 4.740 -0.076 0.000 0.226 537 N C -0.786 174.713 175.510 -0.018 0.000 1.305 537 N CA -0.394 52.692 53.050 0.061 0.000 0.890 537 N CB 0.598 39.130 38.487 0.075 0.000 1.118 537 N HN 0.615 nan 8.380 nan 0.000 0.511 538 N N -0.356 118.312 118.700 -0.053 0.000 2.752 538 N HA 0.275 4.969 4.740 -0.076 0.000 0.268 538 N C -1.727 173.640 175.510 -0.240 0.000 1.190 538 N CA -0.617 52.330 53.050 -0.173 0.000 0.897 538 N CB 1.337 39.839 38.487 0.024 0.000 1.515 538 N HN 0.249 nan 8.380 nan 0.000 0.567 539 G N 2.078 110.580 108.800 -0.496 0.000 2.495 539 G HA2 0.674 4.589 3.960 -0.076 0.000 0.318 539 G HA3 0.674 4.589 3.960 -0.076 0.000 0.318 539 G C -1.685 173.008 174.900 -0.346 0.000 1.257 539 G CA -0.411 44.496 45.100 -0.321 0.000 0.962 539 G HN 0.431 nan 8.290 nan 0.000 0.483 540 W N 0.345 121.675 121.300 0.050 0.000 3.033 540 W HA 0.673 5.296 4.660 -0.062 0.000 0.336 540 W C -1.430 175.243 176.519 0.256 0.000 1.173 540 W CA -0.901 56.542 57.345 0.164 0.000 1.185 540 W CB 2.760 32.324 29.460 0.174 0.000 1.425 540 W HN 0.413 nan 8.180 nan 0.000 0.536 541 F N 2.765 122.965 119.950 0.418 0.000 2.617 541 F HA 0.703 5.188 4.527 -0.070 0.000 0.325 541 F C -1.602 174.379 175.800 0.302 0.000 1.179 541 F CA -1.306 56.872 58.000 0.298 0.000 0.965 541 F CB 0.870 40.040 39.000 0.283 0.000 1.232 541 F HN 0.022 nan 8.300 nan 0.000 0.461 542 V N 5.607 125.303 119.914 -0.363 0.000 2.540 542 V HA 0.990 5.064 4.120 -0.076 0.000 0.302 542 V C 0.020 175.658 176.094 -0.761 0.000 1.035 542 V CA -0.006 62.034 62.300 -0.434 0.000 0.873 542 V CB 1.104 32.717 31.823 -0.351 0.000 0.992 542 V HN 1.080 nan 8.190 nan 0.000 0.428 543 G N 3.237 111.483 108.800 -0.924 0.000 2.494 543 G HA2 0.666 4.580 3.960 -0.076 0.000 0.308 543 G HA3 0.666 4.580 3.960 -0.076 0.000 0.308 543 G C -1.817 172.678 174.900 -0.676 0.000 1.263 543 G CA -0.159 44.525 45.100 -0.693 0.000 0.840 543 G HN 1.101 nan 8.290 nan 0.000 0.479 544 Y N -2.183 117.890 120.300 -0.379 0.000 2.609 544 Y HA 0.775 5.279 4.550 -0.078 0.000 0.336 544 Y C -1.253 174.809 175.900 0.270 0.000 1.129 544 Y CA -1.515 56.441 58.100 -0.240 0.000 1.040 544 Y CB 1.531 39.425 38.460 -0.943 0.000 1.310 544 Y HN 0.552 nan 8.280 nan 0.000 0.460 545 V N 3.665 123.849 119.914 0.449 0.000 2.604 545 V HA 0.501 4.575 4.120 -0.076 0.000 0.305 545 V C -0.433 175.883 176.094 0.372 0.000 1.043 545 V CA -0.839 61.692 62.300 0.384 0.000 0.888 545 V CB 1.800 33.780 31.823 0.263 0.000 0.995 545 V HN 0.733 nan 8.190 nan 0.000 0.429 546 I N 4.311 125.100 120.570 0.365 0.000 2.362 546 I HA 0.499 4.623 4.170 -0.076 0.000 0.289 546 I C 0.631 176.910 176.117 0.269 0.000 0.994 546 I CA -0.092 61.383 61.300 0.290 0.000 1.158 546 I CB 1.979 40.152 38.000 0.289 0.000 1.315 546 I HN 0.835 nan 8.210 nan 0.000 0.451 547 T N 0.642 115.336 114.554 0.233 0.000 2.889 547 T HA 0.304 4.608 4.350 -0.076 0.000 0.278 547 T C 1.152 175.939 174.700 0.144 0.000 0.995 547 T CA 0.033 62.261 62.100 0.214 0.000 0.966 547 T CB 0.964 69.972 68.868 0.233 0.000 1.237 547 T HN 0.541 nan 8.240 nan 0.000 0.591 548 N N -1.103 117.669 118.700 0.120 0.000 2.205 548 N HA -0.058 4.637 4.740 -0.076 0.000 0.186 548 N C 1.773 177.321 175.510 0.064 0.000 1.015 548 N CA 2.333 55.431 53.050 0.081 0.000 0.862 548 N CB -1.436 37.092 38.487 0.068 0.000 0.986 548 N HN 1.166 nan 8.380 nan 0.000 0.429 549 H N -2.213 116.898 119.070 0.068 0.000 3.230 549 H HA 0.529 5.040 4.556 -0.076 0.000 0.259 549 H C -0.300 175.032 175.328 0.007 0.000 1.195 549 H CA 0.427 56.498 56.048 0.038 0.000 1.112 549 H CB 0.373 30.157 29.762 0.036 0.000 1.638 549 H HN 0.518 nan 8.280 nan 0.000 0.624 550 D N -0.437 119.967 120.400 0.007 0.000 2.643 550 D HA 0.389 4.984 4.640 -0.076 0.000 0.283 550 D C -1.349 174.877 176.300 -0.123 0.000 1.242 550 D CA -0.503 53.416 54.000 -0.135 0.000 0.863 550 D CB 2.305 42.924 40.800 -0.302 0.000 1.382 550 D HN 0.314 nan 8.370 nan 0.000 0.444 551 K N 1.603 121.830 120.400 -0.288 0.000 2.507 551 K HA 0.414 4.689 4.320 -0.076 0.000 0.251 551 K C -1.681 174.755 176.600 -0.274 0.000 0.943 551 K CA -0.575 55.625 56.287 -0.146 0.000 0.794 551 K CB 0.998 33.443 32.500 -0.091 0.000 1.188 551 K HN 0.342 nan 8.250 nan 0.000 0.428 552 Y N 2.562 122.886 120.300 0.040 0.000 2.364 552 Y HA 0.349 4.852 4.550 -0.078 0.000 0.340 552 Y C -0.731 175.237 175.900 0.113 0.000 0.975 552 Y CA -0.700 57.474 58.100 0.123 0.000 1.089 552 Y CB 1.260 39.816 38.460 0.159 0.000 1.192 552 Y HN 0.416 nan 8.280 nan 0.000 0.454 553 Y N 3.988 124.500 120.300 0.353 0.000 2.352 553 Y HA 0.571 5.079 4.550 -0.070 0.000 0.326 553 Y C -0.326 175.739 175.900 0.274 0.000 1.166 553 Y CA -0.932 57.291 58.100 0.204 0.000 1.182 553 Y CB 1.096 39.587 38.460 0.053 0.000 1.216 553 Y HN 0.511 nan 8.280 nan 0.000 0.474 554 F N -0.426 119.715 119.950 0.319 0.000 2.711 554 F HA 0.958 5.444 4.527 -0.068 0.000 0.313 554 F C -1.497 174.385 175.800 0.137 0.000 1.141 554 F CA -1.763 56.324 58.000 0.145 0.000 0.941 554 F CB 1.206 40.308 39.000 0.170 0.000 1.349 554 F HN 0.521 nan 8.300 nan 0.000 0.464 555 A N 0.760 123.715 122.820 0.226 0.000 2.555 555 A HA 0.698 4.973 4.320 -0.076 0.000 0.297 555 A C -1.446 176.411 177.584 0.454 0.000 1.060 555 A CA -0.649 51.573 52.037 0.309 0.000 0.710 555 A CB 1.386 20.518 19.000 0.220 0.000 1.282 555 A HN 0.879 nan 8.150 nan 0.000 0.399 556 T N 2.487 117.419 114.554 0.630 0.000 2.823 556 T HA 0.571 4.876 4.350 -0.076 0.000 0.279 556 T C -0.801 174.209 174.700 0.517 0.000 0.998 556 T CA -0.164 62.316 62.100 0.634 0.000 0.994 556 T CB 0.657 69.865 68.868 0.567 0.000 0.960 556 T HN 0.638 nan 8.240 nan 0.000 0.448 557 H N 3.609 122.850 119.070 0.284 0.000 2.529 557 H HA 0.525 5.042 4.556 -0.065 0.000 0.348 557 H C -1.468 173.814 175.328 -0.076 0.000 1.079 557 H CA -0.754 55.214 56.048 -0.133 0.000 1.198 557 H CB 0.996 30.471 29.762 -0.477 0.000 1.521 557 H HN 0.429 nan 8.280 nan 0.000 0.514 558 L N 4.045 124.691 121.223 -0.962 0.000 2.322 558 L HA 0.206 4.501 4.340 -0.076 0.000 0.281 558 L C 0.978 177.308 176.870 -0.901 0.000 1.014 558 L CA -0.464 54.029 54.840 -0.578 0.000 0.815 558 L CB 2.070 43.941 42.059 -0.312 0.000 1.247 558 L HN 0.660 nan 8.230 nan 0.000 0.421 559 S N -0.921 114.511 115.700 -0.447 0.000 2.526 559 S HA 0.279 4.704 4.470 -0.076 0.000 0.220 559 S C 0.127 174.659 174.600 -0.114 0.000 1.017 559 S CA -0.350 57.668 58.200 -0.304 0.000 0.930 559 S CB 0.580 63.694 63.200 -0.144 0.000 0.856 559 S HN 0.645 nan 8.310 nan 0.000 0.497 560 D N -1.327 119.033 120.400 -0.067 0.000 2.622 560 D HA 0.553 5.147 4.640 -0.076 0.000 0.255 560 D C 0.454 176.762 176.300 0.014 0.000 1.246 560 D CA 0.774 54.771 54.000 -0.005 0.000 0.795 560 D CB 1.609 42.424 40.800 0.024 0.000 1.369 560 D HN 0.320 nan 8.370 nan 0.000 0.425 561 G N 0.419 109.235 108.800 0.026 0.000 3.138 561 G HA2 0.155 4.069 3.960 -0.076 0.000 0.247 561 G HA3 0.155 4.069 3.960 -0.076 0.000 0.247 561 G C -0.229 174.694 174.900 0.037 0.000 1.642 561 G CA 0.659 45.778 45.100 0.032 0.000 1.087 561 G HN 0.987 nan 8.290 nan 0.000 0.558 562 K N 1.785 122.208 120.400 0.040 0.000 2.842 562 K HA 0.771 5.046 4.320 -0.076 0.000 0.176 562 K C -2.262 174.368 176.600 0.049 0.000 1.080 562 K CA -0.417 55.926 56.287 0.094 0.000 0.954 562 K CB 1.414 33.962 32.500 0.080 0.000 1.203 562 K HN 0.694 nan 8.250 nan 0.000 0.611 563 P HA 0.091 nan 4.420 nan 0.000 0.237 563 P C -0.279 176.904 177.300 -0.196 0.000 1.788 563 P CA 0.213 63.250 63.100 -0.106 0.000 1.061 563 P CB -0.361 31.248 31.700 -0.152 0.000 1.967 564 S N 0.170 115.696 115.700 -0.289 0.000 2.681 564 S HA 0.572 4.996 4.470 -0.076 0.000 0.299 564 S C 1.687 176.126 174.600 -0.268 0.000 1.113 564 S CA -0.275 57.624 58.200 -0.501 0.000 1.013 564 S CB 1.281 64.030 63.200 -0.752 0.000 1.076 564 S HN 0.188 nan 8.310 nan 0.000 0.534 565 G N 0.596 109.276 108.800 -0.199 0.000 2.432 565 G HA2 -0.057 3.858 3.960 -0.076 0.000 0.219 565 G HA3 -0.057 3.858 3.960 -0.076 0.000 0.219 565 G C 1.512 176.358 174.900 -0.091 0.000 1.135 565 G CA 0.980 46.058 45.100 -0.036 0.000 0.767 565 G HN 1.025 nan 8.290 nan 0.000 0.550 566 K N 1.046 121.353 120.400 -0.156 0.000 2.026 566 K HA -0.095 4.180 4.320 -0.076 0.000 0.208 566 K C 2.221 178.712 176.600 -0.182 0.000 1.048 566 K CA 1.795 57.984 56.287 -0.163 0.000 0.929 566 K CB -0.900 31.518 32.500 -0.137 0.000 0.713 566 K HN 0.345 nan 8.250 nan 0.000 0.439 567 N N 0.175 118.771 118.700 -0.173 0.000 2.270 567 N HA 0.018 4.713 4.740 -0.076 0.000 0.181 567 N C 2.072 177.466 175.510 -0.194 0.000 1.016 567 N CA 1.445 54.391 53.050 -0.173 0.000 0.870 567 N CB -0.283 38.114 38.487 -0.149 0.000 0.979 567 N HN 0.525 nan 8.380 nan 0.000 0.431 568 A N 0.889 123.621 122.820 -0.147 0.000 1.930 568 A HA -0.154 4.121 4.320 -0.076 0.000 0.217 568 A C 2.138 179.688 177.584 -0.056 0.000 1.175 568 A CA 1.516 53.516 52.037 -0.061 0.000 0.627 568 A CB -0.506 18.541 19.000 0.078 0.000 0.815 568 A HN 0.419 nan 8.150 nan 0.000 0.443 569 E N -0.187 119.864 120.200 -0.247 0.000 2.072 569 E HA -0.137 4.167 4.350 -0.076 0.000 0.191 569 E C 1.930 178.270 176.600 -0.433 0.000 0.985 569 E CA 0.911 56.896 56.400 -0.692 0.000 0.801 569 E CB -0.192 28.850 29.700 -1.097 0.000 0.750 569 E HN 0.619 nan 8.360 nan 0.000 0.452 570 L N 0.567 121.605 121.223 -0.309 0.000 2.017 570 L HA -0.198 4.097 4.340 -0.076 0.000 0.208 570 L C 2.553 179.276 176.870 -0.245 0.000 1.073 570 L CA 1.032 55.724 54.840 -0.247 0.000 0.745 570 L CB -0.312 41.625 42.059 -0.202 0.000 0.894 570 L HN 0.260 nan 8.230 nan 0.000 0.432 571 I N -0.898 119.510 120.570 -0.270 0.000 2.179 571 I HA -0.307 3.817 4.170 -0.076 0.000 0.242 571 I C 2.626 178.572 176.117 -0.285 0.000 1.088 571 I CA 1.243 62.337 61.300 -0.344 0.000 1.357 571 I CB -0.215 37.450 38.000 -0.559 0.000 1.051 571 I HN 0.183 nan 8.210 nan 0.000 0.409 572 S N 0.388 116.005 115.700 -0.138 0.000 2.359 572 S HA -0.265 4.159 4.470 -0.076 0.000 0.224 572 S C 2.367 176.819 174.600 -0.246 0.000 1.035 572 S CA 1.833 60.010 58.200 -0.040 0.000 1.018 572 S CB -0.677 62.741 63.200 0.362 0.000 0.876 572 S HN 0.658 nan 8.310 nan 0.000 0.448 573 E N 1.312 121.372 120.200 -0.232 0.000 2.110 573 E HA -0.147 4.157 4.350 -0.076 0.000 0.193 573 E C 2.088 178.531 176.600 -0.263 0.000 0.988 573 E CA 1.899 58.148 56.400 -0.251 0.000 0.804 573 E CB -1.374 28.204 29.700 -0.203 0.000 0.745 573 E HN 0.727 nan 8.360 nan 0.000 0.458 574 K N 0.401 120.649 120.400 -0.253 0.000 2.097 574 K HA 0.176 4.451 4.320 -0.076 0.000 0.205 574 K C 2.271 178.703 176.600 -0.281 0.000 1.050 574 K CA 1.242 57.387 56.287 -0.236 0.000 0.938 574 K CB -0.572 31.798 32.500 -0.216 0.000 0.718 574 K HN 0.531 nan 8.250 nan 0.000 0.442 575 I N 0.367 120.712 120.570 -0.375 0.000 2.233 575 I HA -0.168 3.957 4.170 -0.076 0.000 0.243 575 I C 2.497 178.346 176.117 -0.446 0.000 1.093 575 I CA 0.924 61.933 61.300 -0.484 0.000 1.380 575 I CB -0.149 37.337 38.000 -0.857 0.000 1.067 575 I HN 0.185 nan 8.210 nan 0.000 0.413 576 L N 1.118 122.072 121.223 -0.448 0.000 2.079 576 L HA -0.271 4.024 4.340 -0.076 0.000 0.210 576 L C 3.128 179.783 176.870 -0.359 0.000 1.081 576 L CA 1.930 56.520 54.840 -0.418 0.000 0.752 576 L CB -1.045 40.724 42.059 -0.483 0.000 0.896 576 L HN 0.251 nan 8.230 nan 0.000 0.433 577 K N -0.061 120.155 120.400 -0.306 0.000 2.026 577 K HA -0.209 4.066 4.320 -0.076 0.000 0.208 577 K C 1.988 178.470 176.600 -0.197 0.000 1.048 577 K CA 1.676 57.823 56.287 -0.234 0.000 0.929 577 K CB -0.859 31.528 32.500 -0.188 0.000 0.713 577 K HN 0.354 nan 8.250 nan 0.000 0.439 578 E N -0.402 119.677 120.200 -0.201 0.000 2.268 578 E HA -0.028 4.277 4.350 -0.076 0.000 0.195 578 E C 1.806 178.312 176.600 -0.158 0.000 0.995 578 E CA 0.967 57.270 56.400 -0.163 0.000 0.836 578 E CB -0.043 29.559 29.700 -0.164 0.000 0.763 578 E HN 0.647 nan 8.360 nan 0.000 0.491 579 M N -1.209 118.267 119.600 -0.206 0.000 2.561 579 M HA 0.089 4.524 4.480 -0.076 0.000 0.238 579 M C 1.044 177.228 176.300 -0.195 0.000 1.131 579 M CA 0.676 55.857 55.300 -0.199 0.000 1.046 579 M CB 0.806 33.252 32.600 -0.257 0.000 1.532 579 M HN 0.200 nan 8.290 nan 0.000 0.497 580 G N 0.103 108.792 108.800 -0.185 0.000 2.136 580 G HA2 -0.204 3.711 3.960 -0.076 0.000 0.242 580 G HA3 -0.204 3.711 3.960 -0.076 0.000 0.242 580 G C 0.492 175.273 174.900 -0.197 0.000 0.989 580 G CA 0.235 45.245 45.100 -0.150 0.000 0.682 580 G HN 0.326 nan 8.290 nan 0.000 0.522 581 V N 0.018 119.741 119.914 -0.318 0.000 2.951 581 V HA 0.162 4.237 4.120 -0.076 0.000 0.255 581 V C 2.187 178.097 176.094 -0.305 0.000 1.088 581 V CA 1.828 63.879 62.300 -0.415 0.000 1.109 581 V CB 0.010 31.432 31.823 -0.669 0.000 0.724 581 V HN 0.485 nan 8.190 nan 0.000 0.471 582 L N 1.065 122.111 121.223 -0.295 0.000 2.857 582 L HA 0.240 4.535 4.340 -0.076 0.000 0.249 582 L C 1.289 178.151 176.870 -0.012 0.000 1.172 582 L CA -0.005 54.661 54.840 -0.289 0.000 0.980 582 L CB -0.255 41.515 42.059 -0.481 0.000 1.299 582 L HN 0.443 nan 8.230 nan 0.000 0.535 583 N N -0.010 118.678 118.700 -0.019 0.000 2.268 583 N HA 0.100 4.795 4.740 -0.076 0.000 0.204 583 N C 1.219 176.757 175.510 0.046 0.000 1.124 583 N CA 0.590 53.650 53.050 0.017 0.000 0.838 583 N CB 0.672 39.150 38.487 -0.015 0.000 0.994 583 N HN 0.203 nan 8.380 nan 0.000 0.489 584 G N -0.658 108.191 108.800 0.083 0.000 2.268 584 G HA2 -0.341 3.574 3.960 -0.076 0.000 0.240 584 G HA3 -0.341 3.574 3.960 -0.076 0.000 0.240 584 G C -0.114 174.828 174.900 0.070 0.000 1.010 584 G CA 0.126 45.276 45.100 0.083 0.000 0.618 584 G HN 0.562 nan 8.290 nan 0.000 0.516 585 Q N 0.000 119.832 119.800 0.053 0.000 2.315 585 Q HA 0.000 4.295 4.340 -0.076 0.000 0.214 585 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 585 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 585 Q HN 0.000 nan 8.270 nan 0.000 0.481