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 2x49_1_A DATA FIRST_RESID 353 DATA SEQUENCE GSHMTETVPL ILLVPKSRRE DLEKAQLAER LRSQFFIDYG VRLPEVLLRD DATA SEQUENCE GEGLDDNSIV LLINEIRVEQ FTVYFDLMRV VNYSDEVVSF GINPTIHQQG DATA SEQUENCE SSQYFWVTHE EGEKLRELGY VLRNALDELY HCLAVTLARN VNEYFGIQET DATA SEQUENCE KHMLDQLEAK FPDLLKEVLR HATVQRISEV LQRLLSERVS VRNMKLIMEA DATA SEQUENCE LALWAPREKD VINLVEHIRG AMARYICHKF ANGGELRAVM VSAEVEDVIR DATA SEQUENCE KGIRQTSGST FLSLDPEASA NLMDLITLKL DDLLIAHKDL VLLTSVDVRR DATA SEQUENCE FIKKMIEGRF PDLEVLSFGE IADSKSVNVI KTI 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 353 G HA2 0.000 nan 3.960 nan 0.000 0.244 353 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 353 G C 0.000 174.846 174.900 -0.089 0.000 0.946 353 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 354 S N -0.593 115.044 115.700 -0.105 0.000 2.751 354 S HA 0.572 5.042 4.470 -0.000 0.000 0.310 354 S C 1.430 175.965 174.600 -0.107 0.000 1.128 354 S CA 0.220 58.361 58.200 -0.098 0.000 0.931 354 S CB 1.219 64.301 63.200 -0.197 0.000 1.177 354 S HN 1.283 nan 8.310 nan 0.000 0.530 355 H N 0.543 119.601 119.070 -0.020 0.000 2.457 355 H HA -0.055 4.501 4.556 -0.000 0.000 0.297 355 H C 1.477 176.804 175.328 -0.001 0.000 1.092 355 H CA 1.373 57.415 56.048 -0.011 0.000 1.309 355 H CB -0.511 29.244 29.762 -0.011 0.000 1.382 355 H HN 0.431 nan 8.280 nan 0.000 0.535 356 M N 1.551 120.856 119.600 -0.492 0.000 2.202 356 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 356 M C 2.140 178.415 176.300 -0.040 0.000 1.063 356 M CA 1.988 57.131 55.300 -0.261 0.000 1.097 356 M CB -0.773 31.642 32.600 -0.309 0.000 1.382 356 M HN 0.595 nan 8.290 nan 0.000 0.413 357 T N -3.686 110.843 114.554 -0.041 0.000 3.046 357 T HA 0.093 4.443 4.350 -0.000 0.000 0.242 357 T C 1.625 176.325 174.700 -0.000 0.000 1.018 357 T CA 0.240 62.347 62.100 0.011 0.000 1.131 357 T CB -0.192 68.675 68.868 -0.002 0.000 0.904 357 T HN 0.337 nan 8.240 nan 0.000 0.459 358 E N 1.500 121.696 120.200 -0.006 0.000 2.347 358 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 358 E C 1.828 178.439 176.600 0.018 0.000 1.008 358 E CA 1.425 57.826 56.400 0.002 0.000 0.852 358 E CB 0.004 29.706 29.700 0.005 0.000 0.783 358 E HN 0.782 nan 8.360 nan 0.000 0.505 359 T N -2.827 111.749 114.554 0.037 0.000 3.044 359 T HA 0.163 4.513 4.350 -0.000 0.000 0.260 359 T C 0.470 175.190 174.700 0.033 0.000 1.019 359 T CA -0.335 61.789 62.100 0.041 0.000 0.921 359 T CB 0.938 69.846 68.868 0.066 0.000 1.053 359 T HN -0.036 nan 8.240 nan 0.000 0.533 360 V N 3.930 123.861 119.914 0.030 0.000 2.462 360 V HA 0.419 4.539 4.120 -0.000 0.000 0.257 360 V C -2.770 173.331 176.094 0.012 0.000 0.944 360 V CA -2.247 60.071 62.300 0.029 0.000 0.903 360 V CB 1.020 32.874 31.823 0.052 0.000 1.128 360 V HN 0.206 nan 8.190 nan 0.000 0.486 361 P HA 0.213 nan 4.420 nan 0.000 0.271 361 P C -0.242 177.044 177.300 -0.023 0.000 1.218 361 P CA -0.008 63.080 63.100 -0.021 0.000 0.780 361 P CB 1.192 32.881 31.700 -0.018 0.000 0.901 362 L N 2.602 123.797 121.223 -0.048 0.000 2.395 362 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 362 L C 0.654 177.506 176.870 -0.031 0.000 1.133 362 L CA -0.465 54.346 54.840 -0.048 0.000 0.812 362 L CB 0.217 42.219 42.059 -0.095 0.000 1.125 362 L HN 0.251 nan 8.230 nan 0.000 0.452 363 I N 3.482 124.043 120.570 -0.015 0.000 2.498 363 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 363 I C -0.752 175.367 176.117 0.005 0.000 1.032 363 I CA -0.420 60.876 61.300 -0.007 0.000 1.073 363 I CB 2.012 40.011 38.000 -0.001 0.000 1.251 363 I HN 0.360 nan 8.210 nan 0.000 0.426 364 L N 6.858 128.084 121.223 0.004 0.000 2.280 364 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 364 L C -0.545 176.335 176.870 0.017 0.000 1.023 364 L CA -0.612 54.239 54.840 0.019 0.000 0.819 364 L CB 1.195 43.261 42.059 0.012 0.000 1.212 364 L HN 0.386 nan 8.230 nan 0.000 0.420 365 L N 5.068 126.307 121.223 0.027 0.000 2.290 365 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 365 L C 0.091 176.975 176.870 0.023 0.000 1.078 365 L CA -0.579 54.271 54.840 0.017 0.000 0.815 365 L CB 1.229 43.297 42.059 0.014 0.000 1.162 365 L HN 0.431 nan 8.230 nan 0.000 0.435 366 V N 1.770 121.688 119.914 0.007 0.000 3.001 366 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 366 V C -2.706 173.378 176.094 -0.017 0.000 1.099 366 V CA -2.735 59.567 62.300 0.003 0.000 0.989 366 V CB 1.917 33.728 31.823 -0.019 0.000 1.040 366 V HN 0.453 nan 8.190 nan 0.000 0.434 367 P HA 0.256 nan 4.420 nan 0.000 0.276 367 P C 0.444 177.709 177.300 -0.059 0.000 1.230 367 P CA -0.227 62.850 63.100 -0.039 0.000 0.776 367 P CB 0.801 32.477 31.700 -0.040 0.000 0.888 368 K N 2.577 122.950 120.400 -0.045 0.000 2.127 368 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 368 K C 1.657 178.221 176.600 -0.060 0.000 1.047 368 K CA 2.283 58.542 56.287 -0.047 0.000 0.927 368 K CB -0.356 32.124 32.500 -0.034 0.000 0.716 368 K HN 0.527 nan 8.250 nan 0.000 0.450 369 S N -0.165 115.498 115.700 -0.062 0.000 2.474 369 S HA -0.026 4.443 4.470 -0.000 0.000 0.235 369 S C 1.543 176.077 174.600 -0.110 0.000 0.997 369 S CA 0.418 58.575 58.200 -0.070 0.000 0.949 369 S CB -0.001 63.166 63.200 -0.055 0.000 0.766 369 S HN 0.275 nan 8.310 nan 0.000 0.517 370 R N 0.205 120.613 120.500 -0.153 0.000 2.404 370 R HA 0.342 4.682 4.340 -0.000 0.000 0.237 370 R C 2.029 178.200 176.300 -0.214 0.000 0.907 370 R CA 0.227 56.173 56.100 -0.257 0.000 1.063 370 R CB -0.384 29.638 30.300 -0.463 0.000 1.134 370 R HN 0.423 nan 8.270 nan 0.000 0.529 371 R N 2.233 122.651 120.500 -0.138 0.000 2.083 371 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 371 R C 1.915 178.160 176.300 -0.092 0.000 1.137 371 R CA 2.169 58.208 56.100 -0.102 0.000 0.951 371 R CB -0.259 30.000 30.300 -0.068 0.000 0.851 371 R HN 0.286 nan 8.270 nan 0.000 0.434 372 E N -0.415 119.735 120.200 -0.083 0.000 2.077 372 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 372 E C 1.084 177.640 176.600 -0.073 0.000 0.989 372 E CA 1.634 57.995 56.400 -0.065 0.000 0.800 372 E CB -0.113 29.555 29.700 -0.054 0.000 0.746 372 E HN 0.385 nan 8.360 nan 0.000 0.452 373 D N 0.314 120.654 120.400 -0.100 0.000 2.178 373 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 373 D C 1.974 178.213 176.300 -0.101 0.000 0.980 373 D CA 0.745 54.683 54.000 -0.103 0.000 0.842 373 D CB -0.026 40.690 40.800 -0.140 0.000 0.948 373 D HN 0.279 nan 8.370 nan 0.000 0.472 374 L N 0.433 121.580 121.223 -0.126 0.000 2.179 374 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 374 L C 2.204 179.044 176.870 -0.050 0.000 1.096 374 L CA 0.725 55.508 54.840 -0.095 0.000 0.779 374 L CB -0.193 41.795 42.059 -0.118 0.000 0.922 374 L HN -0.038 nan 8.230 nan 0.000 0.443 375 E N 0.539 120.708 120.200 -0.051 0.000 2.051 375 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 375 E C 2.102 178.687 176.600 -0.025 0.000 0.991 375 E CA 1.196 57.576 56.400 -0.033 0.000 0.799 375 E CB 0.011 29.691 29.700 -0.033 0.000 0.748 375 E HN 0.393 nan 8.360 nan 0.000 0.449 376 K N 0.378 120.759 120.400 -0.030 0.000 2.148 376 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 376 K C 1.931 178.524 176.600 -0.012 0.000 1.050 376 K CA 1.024 57.299 56.287 -0.021 0.000 0.942 376 K CB 0.013 32.499 32.500 -0.023 0.000 0.724 376 K HN 0.038 nan 8.250 nan 0.000 0.446 377 A N 0.740 123.553 122.820 -0.012 0.000 2.238 377 A HA -0.073 4.246 4.320 -0.000 0.000 0.208 377 A C 0.163 177.751 177.584 0.007 0.000 1.177 377 A CA 0.243 52.282 52.037 0.004 0.000 0.804 377 A CB -0.159 18.849 19.000 0.013 0.000 0.823 377 A HN 0.356 nan 8.150 nan 0.000 0.482 378 Q N -1.889 117.911 119.800 -0.000 0.000 2.453 378 Q HA -0.251 4.089 4.340 -0.000 0.000 0.294 378 Q C 0.805 176.811 176.000 0.011 0.000 1.295 378 Q CA 0.468 56.272 55.803 0.002 0.000 0.853 378 Q CB -1.944 26.795 28.738 0.003 0.000 1.193 378 Q HN 0.605 nan 8.270 nan 0.000 0.461 379 L N 0.077 121.309 121.223 0.015 0.000 1.997 379 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 379 L C 2.207 179.096 176.870 0.032 0.000 1.074 379 L CA 2.876 57.736 54.840 0.032 0.000 0.763 379 L CB -0.697 41.380 42.059 0.030 0.000 0.890 379 L HN 0.475 nan 8.230 nan 0.000 0.434 380 A N -1.143 121.685 122.820 0.014 0.000 1.898 380 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 380 A C 2.085 179.676 177.584 0.013 0.000 1.181 380 A CA 1.757 53.798 52.037 0.007 0.000 0.620 380 A CB -0.620 18.376 19.000 -0.007 0.000 0.819 380 A HN 0.600 nan 8.150 nan 0.000 0.442 381 E N -0.365 119.841 120.200 0.011 0.000 2.107 381 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 381 E C 2.205 178.821 176.600 0.026 0.000 0.982 381 E CA 1.079 57.486 56.400 0.012 0.000 0.809 381 E CB -0.153 29.551 29.700 0.006 0.000 0.756 381 E HN 0.554 nan 8.360 nan 0.000 0.459 382 R N 0.052 120.566 120.500 0.023 0.000 2.090 382 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 382 R C 2.247 178.567 176.300 0.033 0.000 1.110 382 R CA 0.563 56.669 56.100 0.010 0.000 0.973 382 R CB -0.295 29.999 30.300 -0.011 0.000 0.869 382 R HN 0.118 nan 8.270 nan 0.000 0.440 383 L N 1.338 122.618 121.223 0.095 0.000 2.012 383 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 383 L C 1.979 178.987 176.870 0.229 0.000 1.073 383 L CA 1.837 56.809 54.840 0.219 0.000 0.748 383 L CB -0.234 41.918 42.059 0.154 0.000 0.891 383 L HN -0.010 nan 8.230 nan 0.000 0.431 384 R N -0.566 120.007 120.500 0.122 0.000 2.073 384 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 384 R C 2.414 178.830 176.300 0.193 0.000 1.120 384 R CA 1.515 57.684 56.100 0.115 0.000 0.967 384 R CB -0.555 29.762 30.300 0.029 0.000 0.862 384 R HN 0.668 nan 8.270 nan 0.000 0.436 385 S N 0.520 116.307 115.700 0.145 0.000 2.371 385 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 385 S C 2.050 176.770 174.600 0.201 0.000 1.029 385 S CA 0.886 59.187 58.200 0.168 0.000 0.978 385 S CB -0.159 63.097 63.200 0.094 0.000 0.833 385 S HN 0.129 nan 8.310 nan 0.000 0.466 386 Q N 0.583 120.457 119.800 0.124 0.000 2.119 386 Q HA 0.118 4.458 4.340 -0.000 0.000 0.201 386 Q C 1.697 177.850 176.000 0.255 0.000 0.972 386 Q CA 1.288 57.114 55.803 0.038 0.000 0.847 386 Q CB -0.701 27.826 28.738 -0.352 0.000 0.903 386 Q HN 0.623 nan 8.270 nan 0.000 0.433 387 F N -0.630 119.511 119.950 0.317 0.000 2.146 387 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 387 F C 1.722 177.743 175.800 0.368 0.000 1.096 387 F CA 1.148 59.404 58.000 0.427 0.000 1.275 387 F CB -0.297 38.899 39.000 0.327 0.000 1.008 387 F HN 0.233 nan 8.300 nan 0.000 0.480 388 F N 0.876 121.021 119.950 0.326 0.000 2.134 388 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 388 F C 2.021 177.871 175.800 0.082 0.000 1.097 388 F CA 1.617 59.737 58.000 0.201 0.000 1.264 388 F CB -0.775 38.322 39.000 0.162 0.000 1.001 388 F HN -0.031 nan 8.300 nan 0.000 0.479 389 I N 0.065 120.597 120.570 -0.064 0.000 2.179 389 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 389 I C 1.936 177.896 176.117 -0.261 0.000 1.088 389 I CA 1.682 62.855 61.300 -0.211 0.000 1.357 389 I CB -0.499 37.448 38.000 -0.088 0.000 1.051 389 I HN 0.057 nan 8.210 nan 0.000 0.409 390 D N -0.548 119.702 120.400 -0.251 0.000 2.194 390 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 390 D C 1.530 177.345 176.300 -0.809 0.000 0.964 390 D CA 1.543 55.239 54.000 -0.506 0.000 0.846 390 D CB 0.085 40.557 40.800 -0.547 0.000 0.962 390 D HN 0.381 nan 8.370 nan 0.000 0.490 391 Y N -1.342 118.755 120.300 -0.337 0.000 2.423 391 Y HA 0.329 4.879 4.550 -0.000 0.000 0.257 391 Y C 1.706 177.487 175.900 -0.199 0.000 1.087 391 Y CA 0.238 58.135 58.100 -0.339 0.000 1.258 391 Y CB 1.012 39.098 38.460 -0.624 0.000 1.237 391 Y HN -0.003 nan 8.280 nan 0.000 0.517 392 G N 1.002 109.748 108.800 -0.090 0.000 2.143 392 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 392 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 392 G C -0.088 174.949 174.900 0.229 0.000 0.981 392 G CA 0.300 45.338 45.100 -0.104 0.000 0.665 392 G HN 0.579 nan 8.290 nan 0.000 0.528 393 V N -3.728 116.438 119.914 0.419 0.000 3.102 393 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 393 V C -0.128 176.370 176.094 0.674 0.000 1.135 393 V CA -1.911 60.728 62.300 0.564 0.000 1.022 393 V CB 1.912 33.960 31.823 0.376 0.000 1.056 393 V HN 0.256 nan 8.190 nan 0.000 0.436 394 R N 2.152 122.920 120.500 0.447 0.000 2.312 394 R HA 0.637 4.977 4.340 -0.000 0.000 0.311 394 R C -0.651 175.722 176.300 0.123 0.000 1.004 394 R CA -0.532 55.691 56.100 0.206 0.000 0.902 394 R CB 1.568 31.861 30.300 -0.011 0.000 1.073 394 R HN 0.766 nan 8.270 nan 0.000 0.457 395 L N 3.879 125.068 121.223 -0.056 0.000 2.456 395 L HA 0.340 4.680 4.340 -0.000 0.000 0.257 395 L C -1.757 174.987 176.870 -0.210 0.000 1.162 395 L CA -1.900 52.725 54.840 -0.358 0.000 0.808 395 L CB 0.255 42.017 42.059 -0.495 0.000 1.136 395 L HN 0.231 nan 8.230 nan 0.000 0.466 396 P HA 0.038 nan 4.420 nan 0.000 0.274 396 P C -0.768 176.462 177.300 -0.116 0.000 1.260 396 P CA -0.508 62.519 63.100 -0.121 0.000 0.793 396 P CB 0.326 31.969 31.700 -0.095 0.000 1.048 397 E N -0.412 119.744 120.200 -0.074 0.000 2.437 397 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 397 E C -0.506 176.055 176.600 -0.064 0.000 1.030 397 E CA 0.322 56.686 56.400 -0.060 0.000 0.934 397 E CB 0.287 29.963 29.700 -0.040 0.000 0.943 397 E HN 0.103 nan 8.360 nan 0.000 0.444 398 V N 4.856 124.737 119.914 -0.055 0.000 2.378 398 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 398 V C 0.076 176.150 176.094 -0.032 0.000 1.016 398 V CA -0.562 61.708 62.300 -0.050 0.000 0.840 398 V CB 0.932 32.724 31.823 -0.051 0.000 0.994 398 V HN 0.393 nan 8.190 nan 0.000 0.431 399 L N 5.826 127.032 121.223 -0.027 0.000 2.309 399 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 399 L C -0.461 176.399 176.870 -0.016 0.000 1.036 399 L CA -0.528 54.300 54.840 -0.020 0.000 0.806 399 L CB 1.488 43.537 42.059 -0.017 0.000 1.220 399 L HN 0.376 nan 8.230 nan 0.000 0.429 400 L N 3.530 124.744 121.223 -0.016 0.000 2.307 400 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 400 L C -0.123 176.739 176.870 -0.014 0.000 1.051 400 L CA -0.452 54.380 54.840 -0.015 0.000 0.804 400 L CB 1.566 43.614 42.059 -0.019 0.000 1.197 400 L HN 0.629 nan 8.230 nan 0.000 0.431 401 R N 1.196 121.689 120.500 -0.012 0.000 2.621 401 R HA 0.318 4.658 4.340 -0.000 0.000 0.284 401 R C -1.463 174.829 176.300 -0.013 0.000 0.998 401 R CA -0.769 55.324 56.100 -0.012 0.000 0.895 401 R CB 1.840 32.135 30.300 -0.008 0.000 1.195 401 R HN 0.500 nan 8.270 nan 0.000 0.450 402 D N 2.063 122.453 120.400 -0.016 0.000 2.383 402 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 402 D C -0.045 176.247 176.300 -0.013 0.000 1.166 402 D CA 0.460 54.449 54.000 -0.018 0.000 0.879 402 D CB 1.581 42.367 40.800 -0.022 0.000 1.164 402 D HN 0.654 nan 8.370 nan 0.000 0.462 403 G N 1.912 110.705 108.800 -0.012 0.000 2.320 403 G HA2 0.278 4.237 3.960 -0.000 0.000 0.300 403 G HA3 0.278 4.237 3.960 -0.000 0.000 0.300 403 G C -0.056 174.837 174.900 -0.012 0.000 1.126 403 G CA -0.550 44.545 45.100 -0.009 0.000 0.896 403 G HN 0.227 nan 8.290 nan 0.000 0.436 404 E N 0.965 121.159 120.200 -0.011 0.000 2.465 404 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 404 E C 1.405 177.998 176.600 -0.012 0.000 0.980 404 E CA 1.532 57.925 56.400 -0.011 0.000 0.927 404 E CB 0.650 30.344 29.700 -0.010 0.000 0.934 404 E HN 0.910 nan 8.360 nan 0.000 0.459 405 G N 2.772 111.565 108.800 -0.013 0.000 2.184 405 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 405 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 405 G C 0.200 175.090 174.900 -0.017 0.000 0.975 405 G CA 0.032 45.124 45.100 -0.013 0.000 0.642 405 G HN 0.422 nan 8.290 nan 0.000 0.536 406 L N 1.918 123.130 121.223 -0.018 0.000 2.453 406 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 406 L C 1.150 178.004 176.870 -0.026 0.000 1.182 406 L CA -0.162 54.664 54.840 -0.023 0.000 0.858 406 L CB 0.302 42.350 42.059 -0.018 0.000 1.120 406 L HN 0.487 nan 8.230 nan 0.000 0.474 407 D N 1.061 121.438 120.400 -0.037 0.000 2.393 407 D HA -0.050 4.590 4.640 -0.000 0.000 0.246 407 D C 0.364 176.641 176.300 -0.039 0.000 1.275 407 D CA -0.415 53.562 54.000 -0.039 0.000 0.979 407 D CB 0.564 41.334 40.800 -0.049 0.000 1.101 407 D HN 0.365 nan 8.370 nan 0.000 0.505 408 D N -1.339 119.042 120.400 -0.032 0.000 2.371 408 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 408 D C 0.028 176.356 176.300 0.047 0.000 0.986 408 D CA 0.485 54.482 54.000 -0.004 0.000 0.899 408 D CB -0.140 40.665 40.800 0.008 0.000 0.902 408 D HN 0.329 nan 8.370 nan 0.000 0.530 409 N N -0.288 118.364 118.700 -0.080 0.000 2.377 409 N HA 0.090 4.830 4.740 -0.000 0.000 0.259 409 N C -0.786 174.504 175.510 -0.367 0.000 1.332 409 N CA -0.015 52.866 53.050 -0.282 0.000 0.877 409 N CB 1.213 39.250 38.487 -0.750 0.000 1.299 409 N HN -0.176 nan 8.380 nan 0.000 0.501 410 S N 0.751 116.372 115.700 -0.131 0.000 2.542 410 S HA 0.648 5.118 4.470 -0.000 0.000 0.293 410 S C -0.540 174.067 174.600 0.010 0.000 1.089 410 S CA -0.535 57.594 58.200 -0.119 0.000 0.961 410 S CB 2.112 65.246 63.200 -0.110 0.000 1.062 410 S HN 0.014 nan 8.310 nan 0.000 0.483 411 I N 2.357 122.952 120.570 0.040 0.000 2.619 411 I HA 0.439 4.608 4.170 -0.000 0.000 0.292 411 I C -1.007 175.207 176.117 0.162 0.000 1.100 411 I CA -0.681 60.687 61.300 0.114 0.000 1.043 411 I CB 2.020 40.099 38.000 0.132 0.000 1.239 411 I HN 0.328 nan 8.210 nan 0.000 0.420 412 V N 5.810 125.796 119.914 0.119 0.000 2.495 412 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 412 V C -0.337 175.838 176.094 0.134 0.000 1.031 412 V CA -0.806 61.562 62.300 0.113 0.000 0.871 412 V CB 2.420 34.265 31.823 0.037 0.000 0.988 412 V HN 0.505 nan 8.190 nan 0.000 0.432 413 L N 6.400 127.733 121.223 0.182 0.000 2.272 413 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 413 L C -0.731 176.183 176.870 0.074 0.000 1.032 413 L CA 0.225 55.156 54.840 0.153 0.000 0.810 413 L CB 0.836 43.065 42.059 0.283 0.000 1.205 413 L HN 0.548 nan 8.230 nan 0.000 0.422 414 L N 6.690 127.939 121.223 0.044 0.000 2.322 414 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 414 L C -0.620 176.263 176.870 0.022 0.000 1.014 414 L CA -0.549 54.306 54.840 0.025 0.000 0.815 414 L CB 1.615 43.683 42.059 0.015 0.000 1.247 414 L HN 0.555 nan 8.230 nan 0.000 0.421 415 I N 3.790 124.375 120.570 0.025 0.000 2.406 415 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 415 I C -0.104 176.029 176.117 0.026 0.000 0.999 415 I CA -0.562 60.755 61.300 0.030 0.000 1.124 415 I CB 1.494 39.523 38.000 0.048 0.000 1.289 415 I HN 0.684 nan 8.210 nan 0.000 0.441 416 N N 4.958 123.673 118.700 0.026 0.000 2.747 416 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 416 N C 0.260 175.778 175.510 0.014 0.000 1.107 416 N CA 1.320 54.383 53.050 0.022 0.000 0.707 416 N CB -0.899 37.602 38.487 0.024 0.000 1.054 416 N HN 0.857 nan 8.380 nan 0.000 0.555 417 E N -1.943 118.264 120.200 0.011 0.000 3.496 417 E HA -0.229 4.121 4.350 -0.000 0.000 0.300 417 E C -0.387 176.217 176.600 0.006 0.000 0.877 417 E CA 1.108 57.512 56.400 0.007 0.000 1.050 417 E CB -0.839 28.864 29.700 0.005 0.000 1.532 417 E HN 0.580 nan 8.360 nan 0.000 0.447 418 I N 1.118 121.692 120.570 0.008 0.000 2.377 418 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 418 I C 0.703 176.823 176.117 0.004 0.000 0.987 418 I CA -0.688 60.614 61.300 0.004 0.000 1.185 418 I CB 1.245 39.248 38.000 0.004 0.000 1.341 418 I HN -0.081 nan 8.210 nan 0.000 0.455 419 R N 3.810 124.308 120.500 -0.002 0.000 2.484 419 R HA 0.112 4.452 4.340 -0.000 0.000 0.293 419 R C 0.529 176.821 176.300 -0.014 0.000 1.023 419 R CA -0.063 56.033 56.100 -0.008 0.000 1.037 419 R CB 0.800 31.090 30.300 -0.017 0.000 0.951 419 R HN 0.526 nan 8.270 nan 0.000 0.418 420 V N 1.699 121.606 119.914 -0.012 0.000 2.806 420 V HA 0.097 4.217 4.120 -0.000 0.000 0.239 420 V C 0.339 176.388 176.094 -0.074 0.000 1.113 420 V CA 1.168 63.456 62.300 -0.021 0.000 1.137 420 V CB 0.255 32.086 31.823 0.014 0.000 0.865 420 V HN 0.643 nan 8.190 nan 0.000 0.482 421 E N -0.194 119.938 120.200 -0.114 0.000 2.375 421 E HA 0.392 4.742 4.350 -0.000 0.000 0.280 421 E C -1.442 174.945 176.600 -0.354 0.000 0.972 421 E CA -0.360 55.849 56.400 -0.317 0.000 0.782 421 E CB 2.454 31.796 29.700 -0.597 0.000 1.229 421 E HN 0.307 nan 8.360 nan 0.000 0.439 422 Q N 2.372 121.940 119.800 -0.386 0.000 2.322 422 Q HA 0.526 4.866 4.340 -0.000 0.000 0.265 422 Q C -1.306 174.454 176.000 -0.400 0.000 0.985 422 Q CA -0.473 55.176 55.803 -0.258 0.000 0.849 422 Q CB 0.787 29.451 28.738 -0.123 0.000 1.274 422 Q HN 0.307 nan 8.270 nan 0.000 0.449 423 F N 0.989 120.880 119.950 -0.099 0.000 2.450 423 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 423 F C 0.246 175.865 175.800 -0.302 0.000 1.093 423 F CA -0.727 57.174 58.000 -0.165 0.000 1.003 423 F CB 2.206 41.123 39.000 -0.138 0.000 1.151 423 F HN 0.294 nan 8.300 nan 0.000 0.474 424 T N 2.800 117.173 114.554 -0.302 0.000 2.756 424 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 424 T C -0.736 173.637 174.700 -0.544 0.000 0.985 424 T CA -0.529 61.210 62.100 -0.601 0.000 0.955 424 T CB 1.004 69.195 68.868 -1.129 0.000 0.930 424 T HN 0.292 nan 8.240 nan 0.000 0.451 425 V N 4.523 123.982 119.914 -0.758 0.000 2.443 425 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 425 V C -1.112 174.136 176.094 -1.411 0.000 1.021 425 V CA -1.007 60.734 62.300 -0.932 0.000 0.848 425 V CB 1.101 32.369 31.823 -0.925 0.000 0.998 425 V HN 0.846 nan 8.190 nan 0.000 0.424 426 Y N 5.037 124.369 120.300 -1.614 0.000 2.636 426 Y HA 0.286 4.836 4.550 -0.000 0.000 0.341 426 Y C 1.079 176.605 175.900 -0.624 0.000 1.169 426 Y CA -0.407 57.039 58.100 -1.091 0.000 1.498 426 Y CB 0.032 37.797 38.460 -1.158 0.000 1.362 426 Y HN 0.630 nan 8.280 nan 0.000 0.494 427 F N 0.269 120.115 119.950 -0.173 0.000 2.202 427 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 427 F C 1.537 177.393 175.800 0.093 0.000 1.082 427 F CA 1.428 59.418 58.000 -0.017 0.000 1.313 427 F CB 0.012 38.991 39.000 -0.035 0.000 1.024 427 F HN 0.437 nan 8.300 nan 0.000 0.495 428 D N -0.285 120.271 120.400 0.260 0.000 2.349 428 D HA 0.188 4.828 4.640 -0.000 0.000 0.214 428 D C 0.685 177.192 176.300 0.345 0.000 1.063 428 D CA 0.445 54.608 54.000 0.272 0.000 0.847 428 D CB 0.349 41.262 40.800 0.188 0.000 0.933 428 D HN 0.190 nan 8.370 nan 0.000 0.513 429 L N -0.425 120.969 121.223 0.285 0.000 2.267 429 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 429 L C -0.065 176.974 176.870 0.282 0.000 1.021 429 L CA -0.988 54.011 54.840 0.265 0.000 0.861 429 L CB 1.317 43.536 42.059 0.267 0.000 1.443 429 L HN -0.272 nan 8.230 nan 0.000 0.475 430 M N 1.042 120.764 119.600 0.202 0.000 2.393 430 M HA 0.428 4.908 4.480 -0.000 0.000 0.316 430 M C -0.647 175.681 176.300 0.046 0.000 1.087 430 M CA -0.369 54.977 55.300 0.077 0.000 0.937 430 M CB 1.808 34.326 32.600 -0.137 0.000 1.668 430 M HN 0.474 nan 8.290 nan 0.000 0.438 431 R N 1.526 121.853 120.500 -0.288 0.000 2.297 431 R HA 0.557 4.897 4.340 -0.000 0.000 0.308 431 R C -1.165 174.992 176.300 -0.238 0.000 1.029 431 R CA -0.391 55.333 56.100 -0.627 0.000 0.929 431 R CB 0.898 30.559 30.300 -1.064 0.000 1.046 431 R HN 0.543 nan 8.270 nan 0.000 0.461 432 V N 6.590 126.428 119.914 -0.125 0.000 2.339 432 V HA 0.038 4.158 4.120 -0.000 0.000 0.261 432 V C 1.331 177.478 176.094 0.087 0.000 1.058 432 V CA -0.273 62.055 62.300 0.046 0.000 0.897 432 V CB 0.987 32.900 31.823 0.150 0.000 1.052 432 V HN 0.754 nan 8.190 nan 0.000 0.480 433 V N 3.918 123.872 119.914 0.067 0.000 2.307 433 V HA -0.126 3.993 4.120 -0.000 0.000 0.245 433 V C 1.616 177.784 176.094 0.124 0.000 1.045 433 V CA 1.946 64.290 62.300 0.073 0.000 1.024 433 V CB -0.409 31.438 31.823 0.040 0.000 0.651 433 V HN 1.099 nan 8.190 nan 0.000 0.449 434 N N -0.590 118.203 118.700 0.154 0.000 2.671 434 N HA 0.017 4.757 4.740 -0.000 0.000 0.303 434 N C -0.318 175.339 175.510 0.245 0.000 1.351 434 N CA -0.561 52.578 53.050 0.147 0.000 0.991 434 N CB -0.636 37.887 38.487 0.060 0.000 1.307 434 N HN 0.502 nan 8.380 nan 0.000 0.512 435 Y N 2.086 122.440 120.300 0.090 0.000 2.805 435 Y HA 0.102 4.652 4.550 -0.000 0.000 0.337 435 Y C 0.583 176.451 175.900 -0.053 0.000 1.252 435 Y CA 0.416 58.489 58.100 -0.044 0.000 1.515 435 Y CB 0.498 38.742 38.460 -0.360 0.000 1.305 435 Y HN 0.400 nan 8.280 nan 0.000 0.600 436 S N 2.781 118.043 115.700 -0.731 0.000 2.618 436 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 436 S C -0.053 173.920 174.600 -1.045 0.000 1.138 436 S CA -0.814 57.003 58.200 -0.638 0.000 0.844 436 S CB 1.639 64.712 63.200 -0.212 0.000 1.127 436 S HN 0.676 nan 8.310 nan 0.000 0.474 437 D N 0.983 121.073 120.400 -0.517 0.000 2.309 437 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 437 D C 1.670 177.751 176.300 -0.365 0.000 0.968 437 D CA 1.214 55.018 54.000 -0.328 0.000 0.882 437 D CB -0.124 40.595 40.800 -0.135 0.000 0.918 437 D HN 0.884 nan 8.370 nan 0.000 0.503 438 E N 0.685 120.648 120.200 -0.395 0.000 2.209 438 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 438 E C 1.757 177.888 176.600 -0.780 0.000 0.993 438 E CA 0.755 56.867 56.400 -0.480 0.000 0.819 438 E CB 0.078 29.605 29.700 -0.289 0.000 0.745 438 E HN 0.033 nan 8.360 nan 0.000 0.477 439 V N 0.719 120.282 119.914 -0.585 0.000 2.407 439 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 439 V C 2.389 178.348 176.094 -0.224 0.000 1.055 439 V CA 1.448 63.526 62.300 -0.370 0.000 1.049 439 V CB -0.072 31.509 31.823 -0.403 0.000 0.662 439 V HN 0.257 nan 8.190 nan 0.000 0.455 440 V N -0.523 119.269 119.914 -0.204 0.000 2.667 440 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 440 V C 2.464 178.473 176.094 -0.142 0.000 1.065 440 V CA 1.870 64.120 62.300 -0.083 0.000 1.083 440 V CB -0.408 31.403 31.823 -0.021 0.000 0.692 440 V HN 0.543 nan 8.190 nan 0.000 0.468 441 S N 0.092 115.599 115.700 -0.321 0.000 2.419 441 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 441 S C 1.449 175.931 174.600 -0.197 0.000 1.016 441 S CA 1.388 59.396 58.200 -0.320 0.000 0.974 441 S CB -0.310 62.589 63.200 -0.501 0.000 0.786 441 S HN 0.614 nan 8.310 nan 0.000 0.492 442 F N 0.538 120.474 119.950 -0.024 0.000 2.765 442 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 442 F C 1.837 177.632 175.800 -0.008 0.000 1.111 442 F CA -0.196 57.793 58.000 -0.017 0.000 1.359 442 F CB -0.618 38.365 39.000 -0.028 0.000 1.097 442 F HN 0.247 nan 8.300 nan 0.000 0.577 443 G N 0.929 109.807 108.800 0.131 0.000 2.131 443 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 443 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 443 G C 0.087 175.040 174.900 0.087 0.000 0.990 443 G CA -0.290 44.863 45.100 0.089 0.000 0.671 443 G HN 0.288 nan 8.290 nan 0.000 0.521 444 I N 1.028 121.659 120.570 0.102 0.000 2.353 444 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 444 I C -0.371 175.800 176.117 0.089 0.000 0.992 444 I CA -0.894 60.464 61.300 0.096 0.000 1.268 444 I CB 1.198 39.267 38.000 0.114 0.000 1.387 444 I HN -0.050 nan 8.210 nan 0.000 0.478 445 N N 8.203 126.951 118.700 0.080 0.000 2.527 445 N HA 0.337 5.077 4.740 -0.000 0.000 0.236 445 N C -2.319 173.242 175.510 0.086 0.000 0.999 445 N CA -1.129 51.968 53.050 0.079 0.000 0.935 445 N CB 0.983 39.502 38.487 0.055 0.000 1.132 445 N HN 0.381 nan 8.380 nan 0.000 0.511 446 P HA 0.188 nan 4.420 nan 0.000 0.276 446 P C -0.349 176.986 177.300 0.058 0.000 1.252 446 P CA -0.224 62.948 63.100 0.120 0.000 0.802 446 P CB 0.814 32.628 31.700 0.189 0.000 1.035 447 T N 1.645 116.206 114.554 0.013 0.000 2.771 447 T HA 0.484 4.833 4.350 -0.000 0.000 0.291 447 T C 0.299 174.975 174.700 -0.039 0.000 0.954 447 T CA -0.143 61.887 62.100 -0.116 0.000 1.045 447 T CB -0.152 68.471 68.868 -0.408 0.000 0.917 447 T HN 0.199 nan 8.240 nan 0.000 0.484 448 I N 3.195 123.726 120.570 -0.065 0.000 2.436 448 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 448 I C -0.381 175.753 176.117 0.028 0.000 1.010 448 I CA -0.940 60.272 61.300 -0.148 0.000 1.098 448 I CB 1.653 39.504 38.000 -0.248 0.000 1.266 448 I HN 0.612 nan 8.210 nan 0.000 0.434 449 H N 5.481 124.554 119.070 0.005 0.000 2.524 449 H HA 0.465 5.021 4.556 -0.000 0.000 0.353 449 H C -1.256 174.125 175.328 0.089 0.000 1.136 449 H CA -0.386 55.723 56.048 0.101 0.000 1.193 449 H CB 1.817 31.709 29.762 0.217 0.000 1.558 449 H HN 0.604 nan 8.280 nan 0.000 0.515 450 Q N 3.723 123.161 119.800 -0.603 0.000 2.353 450 Q HA 0.337 4.677 4.340 -0.000 0.000 0.268 450 Q C -1.477 174.209 176.000 -0.524 0.000 1.045 450 Q CA -1.101 54.451 55.803 -0.417 0.000 0.811 450 Q CB 1.731 30.333 28.738 -0.226 0.000 1.305 450 Q HN 0.724 nan 8.270 nan 0.000 0.447 451 Q N 2.369 122.051 119.800 -0.196 0.000 2.337 451 Q HA 0.499 4.839 4.340 -0.000 0.000 0.260 451 Q C -0.091 175.890 176.000 -0.032 0.000 0.982 451 Q CA 0.638 56.395 55.803 -0.076 0.000 0.734 451 Q CB 1.455 30.231 28.738 0.064 0.000 1.272 451 Q HN 0.959 nan 8.270 nan 0.000 0.461 452 G N 2.097 110.880 108.800 -0.029 0.000 2.565 452 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.295 452 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.295 452 G C 0.590 175.505 174.900 0.025 0.000 1.165 452 G CA 0.544 45.652 45.100 0.013 0.000 0.977 452 G HN 1.223 nan 8.290 nan 0.000 0.546 453 S N -0.550 115.206 115.700 0.095 0.000 2.540 453 S HA 0.577 5.047 4.470 -0.000 0.000 0.218 453 S C 0.800 175.331 174.600 -0.115 0.000 0.977 453 S CA 1.065 59.306 58.200 0.068 0.000 0.918 453 S CB 0.460 63.793 63.200 0.223 0.000 0.806 453 S HN 1.000 nan 8.310 nan 0.000 0.496 454 S N 2.304 117.817 115.700 -0.313 0.000 2.545 454 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 454 S C -0.287 174.084 174.600 -0.382 0.000 1.299 454 S CA -0.450 57.442 58.200 -0.513 0.000 1.048 454 S CB 0.946 63.805 63.200 -0.569 0.000 0.938 454 S HN 0.539 nan 8.310 nan 0.000 0.496 455 Q N 1.483 121.009 119.800 -0.457 0.000 2.342 455 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 455 Q C -1.674 173.894 176.000 -0.721 0.000 1.038 455 Q CA -0.599 54.923 55.803 -0.469 0.000 0.832 455 Q CB 1.929 30.477 28.738 -0.317 0.000 1.323 455 Q HN 0.659 nan 8.270 nan 0.000 0.448 456 Y N 0.856 120.919 120.300 -0.396 0.000 2.391 456 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 456 Y C -0.919 174.676 175.900 -0.507 0.000 0.965 456 Y CA -0.721 57.233 58.100 -0.244 0.000 1.067 456 Y CB 1.281 39.803 38.460 0.102 0.000 1.199 456 Y HN 0.470 nan 8.280 nan 0.000 0.450 457 F N 1.790 121.666 119.950 -0.124 0.000 2.493 457 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 457 F C -1.106 174.556 175.800 -0.230 0.000 1.126 457 F CA -1.133 56.727 58.000 -0.233 0.000 0.937 457 F CB 1.144 39.734 39.000 -0.683 0.000 1.146 457 F HN 0.384 nan 8.300 nan 0.000 0.442 458 W N 3.475 124.794 121.300 0.032 0.000 2.736 458 W HA 0.772 5.432 4.660 -0.000 0.000 0.335 458 W C -0.917 175.590 176.519 -0.020 0.000 1.059 458 W CA -1.125 56.221 57.345 0.002 0.000 1.226 458 W CB 1.685 31.102 29.460 -0.072 0.000 1.416 458 W HN 0.392 nan 8.180 nan 0.000 0.505 459 V N -1.163 118.878 119.914 0.212 0.000 3.141 459 V HA 0.796 4.915 4.120 -0.000 0.000 0.312 459 V C 0.178 176.338 176.094 0.110 0.000 1.157 459 V CA -1.125 61.251 62.300 0.127 0.000 1.041 459 V CB 0.954 32.830 31.823 0.088 0.000 1.071 459 V HN 0.622 nan 8.190 nan 0.000 0.441 460 T N -1.482 113.130 114.554 0.097 0.000 2.802 460 T HA 0.234 4.584 4.350 -0.000 0.000 0.305 460 T C 1.025 175.789 174.700 0.107 0.000 1.053 460 T CA 0.589 62.765 62.100 0.126 0.000 1.058 460 T CB 0.085 69.027 68.868 0.123 0.000 0.988 460 T HN 0.788 nan 8.240 nan 0.000 0.539 461 H N 0.017 119.138 119.070 0.085 0.000 2.353 461 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 461 H C 2.229 177.591 175.328 0.056 0.000 1.090 461 H CA 2.142 58.235 56.048 0.076 0.000 1.327 461 H CB 0.120 29.925 29.762 0.072 0.000 1.383 461 H HN 0.887 nan 8.280 nan 0.000 0.508 462 E N 1.150 121.454 120.200 0.173 0.000 2.077 462 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 462 E C 1.841 178.481 176.600 0.066 0.000 0.989 462 E CA 0.911 57.370 56.400 0.099 0.000 0.800 462 E CB 0.164 29.910 29.700 0.077 0.000 0.746 462 E HN 0.525 nan 8.360 nan 0.000 0.452 463 E N -0.532 119.707 120.200 0.065 0.000 2.106 463 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 463 E C 1.986 178.600 176.600 0.023 0.000 0.984 463 E CA 0.735 57.159 56.400 0.040 0.000 0.806 463 E CB -0.147 29.584 29.700 0.051 0.000 0.750 463 E HN 0.411 nan 8.360 nan 0.000 0.458 464 G N 1.356 110.175 108.800 0.031 0.000 2.418 464 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 464 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 464 G C 1.437 176.353 174.900 0.027 0.000 1.158 464 G CA 0.511 45.621 45.100 0.017 0.000 0.771 464 G HN 0.092 nan 8.290 nan 0.000 0.545 465 E N 0.460 120.683 120.200 0.037 0.000 2.072 465 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 465 E C 2.299 178.909 176.600 0.017 0.000 0.985 465 E CA 0.899 57.320 56.400 0.035 0.000 0.801 465 E CB -0.238 29.489 29.700 0.045 0.000 0.750 465 E HN 0.483 nan 8.360 nan 0.000 0.452 466 K N 0.694 121.096 120.400 0.003 0.000 2.032 466 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 466 K C 2.251 178.832 176.600 -0.033 0.000 1.048 466 K CA 0.929 57.197 56.287 -0.031 0.000 0.927 466 K CB -0.165 32.304 32.500 -0.052 0.000 0.712 466 K HN 0.034 nan 8.250 nan 0.000 0.441 467 L N 0.325 121.542 121.223 -0.010 0.000 2.141 467 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 467 L C 2.530 179.498 176.870 0.164 0.000 1.094 467 L CA 1.062 55.930 54.840 0.048 0.000 0.763 467 L CB -0.358 41.668 42.059 -0.055 0.000 0.908 467 L HN 0.199 nan 8.230 nan 0.000 0.437 468 R N -0.050 120.506 120.500 0.092 0.000 2.127 468 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 468 R C 1.961 178.291 176.300 0.049 0.000 1.134 468 R CA 0.961 57.110 56.100 0.081 0.000 0.975 468 R CB -0.155 30.174 30.300 0.048 0.000 0.865 468 R HN 0.345 nan 8.270 nan 0.000 0.447 469 E N 0.441 120.657 120.200 0.028 0.000 2.347 469 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 469 E C 1.552 178.146 176.600 -0.011 0.000 1.008 469 E CA 0.760 57.158 56.400 -0.002 0.000 0.852 469 E CB 0.123 29.811 29.700 -0.021 0.000 0.783 469 E HN 0.363 nan 8.360 nan 0.000 0.505 470 L N -0.930 120.304 121.223 0.019 0.000 2.640 470 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 470 L C 1.159 177.994 176.870 -0.059 0.000 1.123 470 L CA 0.312 55.157 54.840 0.007 0.000 0.900 470 L CB 0.384 42.489 42.059 0.076 0.000 1.146 470 L HN 0.166 nan 8.230 nan 0.000 0.484 471 G N -1.212 107.566 108.800 -0.036 0.000 2.141 471 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.231 471 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.231 471 G C -0.026 174.775 174.900 -0.164 0.000 0.984 471 G CA -0.528 44.509 45.100 -0.105 0.000 0.660 471 G HN 0.197 nan 8.290 nan 0.000 0.525 472 Y N -0.320 119.971 120.300 -0.016 0.000 2.480 472 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 472 Y C 1.071 176.967 175.900 -0.007 0.000 1.220 472 Y CA -0.163 57.932 58.100 -0.009 0.000 1.430 472 Y CB 1.134 39.595 38.460 0.002 0.000 1.311 472 Y HN 0.048 nan 8.280 nan 0.000 0.575 473 V N 5.445 125.444 119.914 0.142 0.000 2.398 473 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 473 V C -0.186 175.952 176.094 0.073 0.000 1.026 473 V CA -0.842 61.502 62.300 0.075 0.000 0.868 473 V CB 1.051 32.895 31.823 0.036 0.000 0.982 473 V HN 0.529 nan 8.190 nan 0.000 0.443 474 L N 5.227 126.476 121.223 0.043 0.000 2.334 474 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 474 L C -0.051 176.815 176.870 -0.007 0.000 1.013 474 L CA -0.648 54.199 54.840 0.011 0.000 0.816 474 L CB 1.832 43.896 42.059 0.009 0.000 1.278 474 L HN 0.526 nan 8.230 nan 0.000 0.431 475 R N 1.601 122.078 120.500 -0.039 0.000 2.561 475 R HA 0.323 4.663 4.340 -0.000 0.000 0.297 475 R C -0.777 175.517 176.300 -0.010 0.000 0.969 475 R CA -0.752 55.332 56.100 -0.027 0.000 0.879 475 R CB 1.504 31.776 30.300 -0.046 0.000 1.178 475 R HN 0.815 nan 8.270 nan 0.000 0.445 476 N N 2.781 121.509 118.700 0.048 0.000 2.444 476 N HA 0.056 4.796 4.740 -0.000 0.000 0.255 476 N C 0.710 176.325 175.510 0.175 0.000 1.255 476 N CA 0.271 53.388 53.050 0.112 0.000 0.933 476 N CB 0.968 39.532 38.487 0.128 0.000 1.143 476 N HN 0.569 nan 8.380 nan 0.000 0.453 477 A N 1.090 124.071 122.820 0.267 0.000 1.902 477 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 477 A C 2.085 179.804 177.584 0.226 0.000 1.181 477 A CA 1.024 53.264 52.037 0.338 0.000 0.623 477 A CB -0.925 18.242 19.000 0.277 0.000 0.818 477 A HN 0.700 nan 8.150 nan 0.000 0.443 478 L N -0.673 120.684 121.223 0.223 0.000 2.156 478 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 478 L C 1.836 178.819 176.870 0.188 0.000 1.095 478 L CA 1.051 56.016 54.840 0.208 0.000 0.770 478 L CB -0.509 41.666 42.059 0.192 0.000 0.914 478 L HN 0.292 nan 8.230 nan 0.000 0.439 479 D N -0.182 120.320 120.400 0.170 0.000 2.144 479 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 479 D C 2.033 178.459 176.300 0.210 0.000 0.978 479 D CA 0.987 55.093 54.000 0.176 0.000 0.833 479 D CB 0.133 41.002 40.800 0.115 0.000 0.961 479 D HN 0.242 nan 8.370 nan 0.000 0.470 480 E N 0.480 120.783 120.200 0.172 0.000 2.106 480 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 480 E C 1.932 178.620 176.600 0.146 0.000 0.984 480 E CA 0.470 56.972 56.400 0.170 0.000 0.806 480 E CB -0.301 29.485 29.700 0.143 0.000 0.750 480 E HN 0.134 nan 8.360 nan 0.000 0.458 481 L N -0.014 121.274 121.223 0.108 0.000 2.056 481 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 481 L C 2.179 179.026 176.870 -0.037 0.000 1.078 481 L CA 1.944 56.769 54.840 -0.026 0.000 0.749 481 L CB -1.078 40.985 42.059 0.006 0.000 0.901 481 L HN 0.336 nan 8.230 nan 0.000 0.433 482 Y N -0.490 119.820 120.300 0.017 0.000 2.145 482 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 482 Y C 2.796 178.761 175.900 0.108 0.000 1.145 482 Y CA 2.303 60.435 58.100 0.053 0.000 1.148 482 Y CB -0.709 37.808 38.460 0.095 0.000 0.981 482 Y HN 0.473 nan 8.280 nan 0.000 0.507 483 H N -0.991 118.019 119.070 -0.101 0.000 2.319 483 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 483 H C 2.195 177.448 175.328 -0.126 0.000 1.092 483 H CA 1.857 57.824 56.048 -0.135 0.000 1.302 483 H CB -0.332 29.458 29.762 0.046 0.000 1.373 483 H HN 0.506 nan 8.280 nan 0.000 0.497 484 C N 0.721 119.938 119.300 -0.137 0.000 2.413 484 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 484 C C 3.084 177.925 174.990 -0.248 0.000 1.228 484 C CA 0.937 59.865 59.018 -0.149 0.000 1.731 484 C CB -1.121 26.467 27.740 -0.253 0.000 2.042 484 C HN 0.506 nan 8.230 nan 0.000 0.468 485 L N 0.795 121.738 121.223 -0.466 0.000 2.046 485 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 485 L C 2.874 179.634 176.870 -0.183 0.000 1.077 485 L CA 1.624 56.246 54.840 -0.362 0.000 0.747 485 L CB -0.774 41.086 42.059 -0.331 0.000 0.896 485 L HN 0.356 nan 8.230 nan 0.000 0.432 486 A N -0.367 122.293 122.820 -0.266 0.000 1.902 486 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 486 A C 2.338 179.915 177.584 -0.010 0.000 1.181 486 A CA 1.748 53.748 52.037 -0.061 0.000 0.623 486 A CB -0.850 18.015 19.000 -0.225 0.000 0.818 486 A HN 0.185 nan 8.150 nan 0.000 0.443 487 V N -0.189 119.656 119.914 -0.115 0.000 2.332 487 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 487 V C 2.733 178.835 176.094 0.013 0.000 1.055 487 V CA 2.522 64.779 62.300 -0.071 0.000 1.038 487 V CB -1.149 30.586 31.823 -0.146 0.000 0.651 487 V HN 0.627 nan 8.190 nan 0.000 0.450 488 T N -0.004 114.584 114.554 0.056 0.000 2.857 488 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 488 T C 1.864 176.610 174.700 0.076 0.000 1.048 488 T CA 1.145 63.308 62.100 0.105 0.000 1.139 488 T CB -0.180 68.829 68.868 0.235 0.000 0.874 488 T HN 0.283 nan 8.240 nan 0.000 0.455 489 L N 0.806 122.056 121.223 0.044 0.000 2.093 489 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 489 L C 3.041 180.001 176.870 0.150 0.000 1.085 489 L CA 0.979 55.835 54.840 0.027 0.000 0.755 489 L CB -0.650 41.252 42.059 -0.263 0.000 0.904 489 L HN 0.225 nan 8.230 nan 0.000 0.435 490 A N 0.368 123.257 122.820 0.116 0.000 1.883 490 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 490 A C 2.413 180.005 177.584 0.012 0.000 1.186 490 A CA 2.060 54.102 52.037 0.008 0.000 0.624 490 A CB -0.652 18.192 19.000 -0.261 0.000 0.822 490 A HN 0.372 nan 8.150 nan 0.000 0.444 491 R N -0.307 120.208 120.500 0.025 0.000 2.127 491 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 491 R C 0.599 176.909 176.300 0.016 0.000 1.134 491 R CA 1.594 57.709 56.100 0.025 0.000 0.975 491 R CB -0.192 30.133 30.300 0.041 0.000 0.865 491 R HN 0.503 nan 8.270 nan 0.000 0.447 492 N N 0.587 119.310 118.700 0.038 0.000 2.279 492 N HA -0.040 4.700 4.740 -0.000 0.000 0.226 492 N C 1.011 176.486 175.510 -0.058 0.000 1.126 492 N CA 0.069 53.138 53.050 0.032 0.000 0.846 492 N CB 1.097 39.634 38.487 0.083 0.000 1.050 492 N HN 0.065 nan 8.380 nan 0.000 0.502 493 V N 1.248 121.073 119.914 -0.147 0.000 2.453 493 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 493 V C 1.288 177.064 176.094 -0.530 0.000 1.068 493 V CA 1.931 63.942 62.300 -0.482 0.000 1.070 493 V CB -0.257 31.415 31.823 -0.251 0.000 0.664 493 V HN 0.248 nan 8.190 nan 0.000 0.461 494 N N 0.250 118.819 118.700 -0.219 0.000 2.520 494 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 494 N C 1.602 177.039 175.510 -0.121 0.000 1.068 494 N CA 0.983 53.964 53.050 -0.115 0.000 0.911 494 N CB -0.209 38.254 38.487 -0.040 0.000 0.961 494 N HN 0.579 nan 8.380 nan 0.000 0.446 495 E N -0.509 119.598 120.200 -0.156 0.000 2.285 495 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 495 E C 0.466 177.089 176.600 0.039 0.000 0.997 495 E CA 0.766 57.157 56.400 -0.016 0.000 0.845 495 E CB 0.052 29.806 29.700 0.089 0.000 0.782 495 E HN 0.743 nan 8.360 nan 0.000 0.491 496 Y N -3.157 117.175 120.300 0.053 0.000 2.728 496 Y HA 0.434 4.984 4.550 -0.000 0.000 0.256 496 Y C -0.301 175.668 175.900 0.115 0.000 1.112 496 Y CA -1.210 56.917 58.100 0.046 0.000 1.240 496 Y CB -0.032 38.436 38.460 0.013 0.000 1.337 496 Y HN -0.152 nan 8.280 nan 0.000 0.559 497 F N 1.235 121.023 119.950 -0.270 0.000 2.574 497 F HA 0.839 5.366 4.527 -0.000 0.000 0.313 497 F C -0.058 175.678 175.800 -0.108 0.000 1.130 497 F CA -0.500 57.418 58.000 -0.137 0.000 0.936 497 F CB 1.763 40.665 39.000 -0.164 0.000 1.219 497 F HN 0.225 nan 8.300 nan 0.000 0.445 498 G N 4.788 113.141 108.800 -0.744 0.000 2.793 498 G HA2 0.212 4.172 3.960 -0.000 0.000 0.248 498 G HA3 0.212 4.172 3.960 -0.000 0.000 0.248 498 G C 0.024 174.615 174.900 -0.516 0.000 1.198 498 G CA -0.493 44.321 45.100 -0.477 0.000 0.865 498 G HN 0.424 nan 8.290 nan 0.000 0.534 499 I N 0.899 121.323 120.570 -0.244 0.000 2.315 499 I HA -0.093 4.076 4.170 -0.000 0.000 0.248 499 I C 2.819 178.847 176.117 -0.149 0.000 1.117 499 I CA 1.245 62.455 61.300 -0.151 0.000 1.404 499 I CB -0.774 37.193 38.000 -0.055 0.000 1.071 499 I HN 0.315 nan 8.210 nan 0.000 0.419 500 Q N 0.760 120.461 119.800 -0.165 0.000 2.079 500 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 500 Q C 2.129 178.056 176.000 -0.122 0.000 0.974 500 Q CA 1.430 57.166 55.803 -0.112 0.000 0.840 500 Q CB -0.290 28.376 28.738 -0.120 0.000 0.898 500 Q HN 0.484 nan 8.270 nan 0.000 0.430 501 E N -0.301 119.735 120.200 -0.273 0.000 2.072 501 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 501 E C 2.074 178.623 176.600 -0.085 0.000 0.985 501 E CA 1.472 57.738 56.400 -0.224 0.000 0.801 501 E CB -0.367 29.059 29.700 -0.456 0.000 0.750 501 E HN 0.275 nan 8.360 nan 0.000 0.452 502 T N 0.658 115.073 114.554 -0.231 0.000 2.746 502 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 502 T C 1.813 176.553 174.700 0.067 0.000 1.039 502 T CA 1.719 63.825 62.100 0.011 0.000 1.142 502 T CB -0.200 68.661 68.868 -0.011 0.000 0.866 502 T HN 0.010 nan 8.240 nan 0.000 0.444 503 K N 0.653 121.070 120.400 0.030 0.000 2.148 503 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 503 K C 2.010 178.656 176.600 0.076 0.000 1.050 503 K CA 1.493 57.808 56.287 0.047 0.000 0.942 503 K CB -0.447 32.071 32.500 0.030 0.000 0.724 503 K HN 0.513 nan 8.250 nan 0.000 0.446 504 H N -0.406 118.675 119.070 0.018 0.000 2.357 504 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 504 H C 1.656 177.025 175.328 0.068 0.000 1.082 504 H CA 2.331 58.401 56.048 0.037 0.000 1.342 504 H CB 0.037 29.820 29.762 0.034 0.000 1.389 504 H HN 0.175 nan 8.280 nan 0.000 0.511 505 M N -0.365 119.353 119.600 0.196 0.000 2.175 505 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 505 M C 2.116 178.465 176.300 0.081 0.000 1.063 505 M CA 1.254 56.655 55.300 0.169 0.000 1.119 505 M CB -0.053 32.692 32.600 0.243 0.000 1.377 505 M HN 0.275 nan 8.290 nan 0.000 0.415 506 L N -0.339 120.926 121.223 0.070 0.000 2.093 506 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 506 L C 1.927 178.807 176.870 0.017 0.000 1.085 506 L CA 0.819 55.692 54.840 0.055 0.000 0.755 506 L CB -0.733 41.359 42.059 0.055 0.000 0.904 506 L HN 0.249 nan 8.230 nan 0.000 0.435 507 D N -0.180 120.202 120.400 -0.030 0.000 2.144 507 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 507 D C 2.324 178.568 176.300 -0.093 0.000 0.978 507 D CA 1.039 54.998 54.000 -0.069 0.000 0.833 507 D CB -0.041 40.696 40.800 -0.106 0.000 0.961 507 D HN 0.376 nan 8.370 nan 0.000 0.470 508 Q N -0.164 119.558 119.800 -0.129 0.000 2.079 508 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 508 Q C 2.262 178.245 176.000 -0.027 0.000 0.974 508 Q CA 0.602 56.347 55.803 -0.096 0.000 0.840 508 Q CB -0.048 28.647 28.738 -0.070 0.000 0.898 508 Q HN 0.214 nan 8.270 nan 0.000 0.430 509 L N 0.805 122.041 121.223 0.022 0.000 2.156 509 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 509 L C 2.231 179.139 176.870 0.064 0.000 1.095 509 L CA 1.489 56.383 54.840 0.090 0.000 0.770 509 L CB -0.110 42.034 42.059 0.141 0.000 0.914 509 L HN 0.174 nan 8.230 nan 0.000 0.439 510 E N -0.332 119.885 120.200 0.027 0.000 2.150 510 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 510 E C 2.001 178.583 176.600 -0.030 0.000 0.985 510 E CA 0.879 57.291 56.400 0.020 0.000 0.814 510 E CB -0.106 29.600 29.700 0.009 0.000 0.752 510 E HN 0.589 nan 8.360 nan 0.000 0.466 511 A N 0.554 123.337 122.820 -0.062 0.000 2.172 511 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 511 A C 1.752 179.237 177.584 -0.166 0.000 1.154 511 A CA 1.142 53.124 52.037 -0.092 0.000 0.701 511 A CB -0.037 18.913 19.000 -0.083 0.000 0.789 511 A HN 0.161 nan 8.150 nan 0.000 0.465 512 K N -2.513 117.733 120.400 -0.256 0.000 2.403 512 K HA 0.258 4.578 4.320 -0.000 0.000 0.199 512 K C -0.869 175.198 176.600 -0.888 0.000 1.199 512 K CA 0.264 56.177 56.287 -0.623 0.000 0.924 512 K CB 0.632 32.648 32.500 -0.808 0.000 1.137 512 K HN 0.347 nan 8.250 nan 0.000 0.510 513 F N 1.159 121.110 119.950 0.002 0.000 2.584 513 F HA 0.310 4.837 4.527 -0.000 0.000 0.328 513 F C -2.318 173.485 175.800 0.005 0.000 1.407 513 F CA -2.326 55.676 58.000 0.004 0.000 1.145 513 F CB 1.268 40.271 39.000 0.005 0.000 1.440 513 F HN -0.155 nan 8.300 nan 0.000 0.580 514 P HA -0.101 nan 4.420 nan 0.000 0.218 514 P C 0.948 178.294 177.300 0.076 0.000 1.149 514 P CA 1.410 64.550 63.100 0.067 0.000 0.817 514 P CB 0.433 32.151 31.700 0.029 0.000 0.785 515 D N -1.443 119.011 120.400 0.090 0.000 2.194 515 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 515 D C 1.721 178.063 176.300 0.071 0.000 0.964 515 D CA 0.434 54.475 54.000 0.069 0.000 0.846 515 D CB -0.705 40.131 40.800 0.061 0.000 0.962 515 D HN -0.002 nan 8.370 nan 0.000 0.490 516 L N 0.230 121.509 121.223 0.094 0.000 2.056 516 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 516 L C 1.843 178.757 176.870 0.073 0.000 1.078 516 L CA 1.326 56.208 54.840 0.070 0.000 0.749 516 L CB -0.588 41.504 42.059 0.055 0.000 0.901 516 L HN 0.031 nan 8.230 nan 0.000 0.433 517 L N -0.361 120.915 121.223 0.089 0.000 2.056 517 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 517 L C 2.481 179.386 176.870 0.058 0.000 1.078 517 L CA 1.738 56.623 54.840 0.075 0.000 0.749 517 L CB -0.714 41.389 42.059 0.073 0.000 0.901 517 L HN 0.241 nan 8.230 nan 0.000 0.433 518 K N -0.669 119.762 120.400 0.052 0.000 2.044 518 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 518 K C 2.085 178.709 176.600 0.039 0.000 1.049 518 K CA 1.836 58.145 56.287 0.037 0.000 0.927 518 K CB -0.149 32.370 32.500 0.032 0.000 0.713 518 K HN 0.264 nan 8.250 nan 0.000 0.443 519 E N 0.740 120.976 120.200 0.059 0.000 2.072 519 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 519 E C 1.806 178.489 176.600 0.138 0.000 0.985 519 E CA 0.918 57.373 56.400 0.092 0.000 0.801 519 E CB -0.061 29.692 29.700 0.088 0.000 0.750 519 E HN 0.007 nan 8.360 nan 0.000 0.452 520 V N 0.740 120.718 119.914 0.107 0.000 2.343 520 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 520 V C 2.392 178.547 176.094 0.103 0.000 1.051 520 V CA 1.644 64.015 62.300 0.118 0.000 1.036 520 V CB -0.435 31.442 31.823 0.089 0.000 0.654 520 V HN 0.326 nan 8.190 nan 0.000 0.451 521 L N -0.805 120.453 121.223 0.058 0.000 2.478 521 L HA -0.028 4.312 4.340 -0.000 0.000 0.223 521 L C 2.574 179.430 176.870 -0.022 0.000 1.140 521 L CA 0.843 55.700 54.840 0.028 0.000 0.842 521 L CB -0.392 41.681 42.059 0.022 0.000 0.953 521 L HN 0.239 nan 8.230 nan 0.000 0.452 522 R N -1.204 119.251 120.500 -0.074 0.000 2.235 522 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 522 R C 1.392 177.418 176.300 -0.456 0.000 1.059 522 R CA 0.706 56.648 56.100 -0.264 0.000 0.997 522 R CB 0.086 30.173 30.300 -0.355 0.000 0.884 522 R HN 0.478 nan 8.270 nan 0.000 0.462 523 H N -2.306 116.781 119.070 0.028 0.000 3.255 523 H HA 0.377 4.933 4.556 -0.000 0.000 0.256 523 H C -0.210 175.144 175.328 0.042 0.000 1.049 523 H CA 0.312 56.380 56.048 0.033 0.000 1.202 523 H CB 1.295 31.076 29.762 0.032 0.000 1.497 523 H HN 0.055 nan 8.280 nan 0.000 0.503 524 A N 1.415 124.308 122.820 0.121 0.000 2.488 524 A HA 0.469 4.789 4.320 -0.000 0.000 0.298 524 A C 0.291 177.912 177.584 0.061 0.000 1.044 524 A CA -0.553 51.540 52.037 0.094 0.000 0.693 524 A CB 1.087 20.152 19.000 0.108 0.000 1.272 524 A HN 0.122 nan 8.150 nan 0.000 0.402 525 T N -0.456 114.129 114.554 0.051 0.000 2.849 525 T HA 0.401 4.750 4.350 -0.000 0.000 0.284 525 T C 1.314 176.040 174.700 0.044 0.000 1.004 525 T CA 0.063 62.186 62.100 0.039 0.000 1.021 525 T CB 0.762 69.649 68.868 0.032 0.000 1.013 525 T HN 0.710 nan 8.240 nan 0.000 0.527 526 V N 1.293 121.229 119.914 0.036 0.000 2.392 526 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 526 V C 3.002 179.118 176.094 0.037 0.000 1.059 526 V CA 2.309 64.631 62.300 0.037 0.000 1.051 526 V CB -1.145 30.694 31.823 0.026 0.000 0.658 526 V HN 0.971 nan 8.190 nan 0.000 0.455 527 Q N 0.602 120.421 119.800 0.031 0.000 2.084 527 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 527 Q C 2.213 178.239 176.000 0.044 0.000 0.978 527 Q CA 2.091 57.912 55.803 0.030 0.000 0.844 527 Q CB -0.376 28.377 28.738 0.026 0.000 0.898 527 Q HN 0.511 nan 8.270 nan 0.000 0.426 528 R N 0.079 120.608 120.500 0.050 0.000 2.075 528 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 528 R C 2.033 178.376 176.300 0.072 0.000 1.126 528 R CA 1.636 57.772 56.100 0.059 0.000 0.963 528 R CB -0.696 29.642 30.300 0.063 0.000 0.858 528 R HN 0.476 nan 8.270 nan 0.000 0.435 529 I N 0.000 120.616 120.570 0.076 0.000 2.226 529 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 529 I C 2.356 178.541 176.117 0.114 0.000 1.100 529 I CA 1.648 63.003 61.300 0.092 0.000 1.374 529 I CB -0.428 37.626 38.000 0.091 0.000 1.057 529 I HN 0.250 nan 8.210 nan 0.000 0.413 530 S N 0.367 116.130 115.700 0.105 0.000 2.368 530 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 530 S C 1.898 176.596 174.600 0.163 0.000 1.030 530 S CA 1.530 59.814 58.200 0.141 0.000 0.999 530 S CB -0.183 63.044 63.200 0.045 0.000 0.844 530 S HN 0.426 nan 8.310 nan 0.000 0.459 531 E N 0.137 120.397 120.200 0.101 0.000 2.077 531 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 531 E C 2.131 178.777 176.600 0.078 0.000 0.989 531 E CA 1.468 57.917 56.400 0.082 0.000 0.800 531 E CB -0.248 29.486 29.700 0.056 0.000 0.746 531 E HN 0.347 nan 8.360 nan 0.000 0.452 532 V N 1.582 121.543 119.914 0.078 0.000 2.287 532 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 532 V C 2.319 178.450 176.094 0.062 0.000 1.053 532 V CA 1.627 63.964 62.300 0.062 0.000 1.027 532 V CB -0.490 31.373 31.823 0.067 0.000 0.646 532 V HN 0.287 nan 8.190 nan 0.000 0.447 533 L N -0.740 120.544 121.223 0.101 0.000 2.017 533 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 533 L C 2.701 179.572 176.870 0.001 0.000 1.073 533 L CA 1.748 56.633 54.840 0.074 0.000 0.745 533 L CB -0.723 41.449 42.059 0.188 0.000 0.894 533 L HN 0.377 nan 8.230 nan 0.000 0.432 534 Q N -0.166 119.687 119.800 0.088 0.000 2.096 534 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 534 Q C 2.355 178.352 176.000 -0.005 0.000 0.982 534 Q CA 1.518 57.343 55.803 0.038 0.000 0.850 534 Q CB -0.087 28.722 28.738 0.119 0.000 0.901 534 Q HN 0.445 nan 8.270 nan 0.000 0.422 535 R N 0.057 120.565 120.500 0.013 0.000 2.115 535 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 535 R C 2.233 178.531 176.300 -0.004 0.000 1.111 535 R CA 0.768 56.868 56.100 -0.000 0.000 0.976 535 R CB -0.130 30.169 30.300 -0.002 0.000 0.870 535 R HN 0.233 nan 8.270 nan 0.000 0.445 536 L N 0.286 121.508 121.223 -0.003 0.000 2.005 536 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 536 L C 2.246 179.122 176.870 0.010 0.000 1.072 536 L CA 1.234 56.080 54.840 0.009 0.000 0.744 536 L CB -0.406 41.659 42.059 0.010 0.000 0.895 536 L HN 0.164 nan 8.230 nan 0.000 0.433 537 L N -0.280 120.920 121.223 -0.038 0.000 2.131 537 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 537 L C 2.783 179.625 176.870 -0.047 0.000 1.092 537 L CA 1.415 56.218 54.840 -0.062 0.000 0.759 537 L CB -0.554 41.405 42.059 -0.167 0.000 0.903 537 L HN 0.381 nan 8.230 nan 0.000 0.435 538 S N -1.152 114.529 115.700 -0.031 0.000 2.481 538 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 538 S C 1.368 175.981 174.600 0.022 0.000 0.996 538 S CA 0.702 58.894 58.200 -0.013 0.000 0.942 538 S CB -0.195 62.998 63.200 -0.012 0.000 0.768 538 S HN 0.505 nan 8.310 nan 0.000 0.520 539 E N 0.429 120.657 120.200 0.046 0.000 2.499 539 E HA 0.333 4.683 4.350 -0.000 0.000 0.199 539 E C -0.179 176.541 176.600 0.199 0.000 1.016 539 E CA -0.400 56.063 56.400 0.105 0.000 0.933 539 E CB 0.158 29.906 29.700 0.080 0.000 1.050 539 E HN 0.356 nan 8.360 nan 0.000 0.462 540 R N -0.388 120.188 120.500 0.126 0.000 3.774 540 R HA -0.131 4.209 4.340 -0.000 0.000 0.320 540 R C -0.765 175.623 176.300 0.147 0.000 1.175 540 R CA 0.280 56.460 56.100 0.134 0.000 0.849 540 R CB -1.799 28.582 30.300 0.135 0.000 1.365 540 R HN -0.050 nan 8.270 nan 0.000 0.502 541 V N 0.890 120.896 119.914 0.154 0.000 2.407 541 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 541 V C 0.923 177.081 176.094 0.106 0.000 1.037 541 V CA -0.140 62.235 62.300 0.125 0.000 0.900 541 V CB 1.691 33.589 31.823 0.125 0.000 0.983 541 V HN 0.274 nan 8.190 nan 0.000 0.459 542 S N 3.414 119.140 115.700 0.043 0.000 2.572 542 S HA 0.199 4.669 4.470 -0.000 0.000 0.279 542 S C 0.743 175.331 174.600 -0.020 0.000 1.341 542 S CA -0.100 58.096 58.200 -0.007 0.000 1.043 542 S CB 1.246 64.350 63.200 -0.160 0.000 0.887 542 S HN 1.006 nan 8.310 nan 0.000 0.516 543 V N 3.934 123.830 119.914 -0.030 0.000 3.214 543 V HA 0.418 4.538 4.120 -0.000 0.000 0.330 543 V C 1.713 177.779 176.094 -0.046 0.000 1.403 543 V CA 0.223 62.501 62.300 -0.036 0.000 1.143 543 V CB -0.659 31.146 31.823 -0.030 0.000 1.098 543 V HN 0.895 nan 8.190 nan 0.000 0.463 544 R N 1.447 121.892 120.500 -0.092 0.000 2.105 544 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 544 R C 1.383 177.617 176.300 -0.109 0.000 1.135 544 R CA 1.799 57.826 56.100 -0.121 0.000 0.967 544 R CB -0.122 30.071 30.300 -0.178 0.000 0.861 544 R HN 0.577 nan 8.270 nan 0.000 0.442 545 N N 0.903 119.508 118.700 -0.158 0.000 3.245 545 N HA -0.034 4.706 4.740 -0.000 0.000 0.296 545 N C 0.428 175.851 175.510 -0.146 0.000 1.254 545 N CA -0.009 52.914 53.050 -0.212 0.000 1.190 545 N CB 0.606 38.821 38.487 -0.453 0.000 1.460 545 N HN 0.207 nan 8.380 nan 0.000 0.538 546 M N 1.389 120.954 119.600 -0.060 0.000 2.213 546 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 546 M C 1.890 178.175 176.300 -0.024 0.000 1.062 546 M CA 1.495 56.790 55.300 -0.008 0.000 1.105 546 M CB -0.024 32.608 32.600 0.054 0.000 1.385 546 M HN 0.312 nan 8.290 nan 0.000 0.417 547 K N -0.304 120.062 120.400 -0.055 0.000 2.057 547 K HA -0.129 4.190 4.320 -0.000 0.000 0.206 547 K C 1.778 178.292 176.600 -0.144 0.000 1.050 547 K CA 1.359 57.570 56.287 -0.125 0.000 0.935 547 K CB -0.231 32.127 32.500 -0.237 0.000 0.715 547 K HN 0.402 nan 8.250 nan 0.000 0.439 548 L N 0.803 121.932 121.223 -0.156 0.000 2.141 548 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 548 L C 2.377 179.208 176.870 -0.066 0.000 1.094 548 L CA 0.856 55.615 54.840 -0.134 0.000 0.763 548 L CB -0.291 41.637 42.059 -0.219 0.000 0.908 548 L HN 0.241 nan 8.230 nan 0.000 0.437 549 I N -0.767 119.768 120.570 -0.058 0.000 2.202 549 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 549 I C 2.612 178.745 176.117 0.026 0.000 1.091 549 I CA 1.085 62.382 61.300 -0.004 0.000 1.368 549 I CB -0.161 37.840 38.000 0.002 0.000 1.058 549 I HN 0.251 nan 8.210 nan 0.000 0.410 550 M N 0.024 119.630 119.600 0.011 0.000 2.159 550 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 550 M C 2.133 178.444 176.300 0.017 0.000 1.063 550 M CA 1.737 57.053 55.300 0.026 0.000 1.110 550 M CB -1.145 31.470 32.600 0.026 0.000 1.374 550 M HN 0.265 nan 8.290 nan 0.000 0.411 551 E N 0.316 120.505 120.200 -0.017 0.000 2.110 551 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 551 E C 2.053 178.669 176.600 0.028 0.000 0.988 551 E CA 1.315 57.703 56.400 -0.020 0.000 0.804 551 E CB -0.106 29.562 29.700 -0.053 0.000 0.745 551 E HN 0.515 nan 8.360 nan 0.000 0.458 552 A N 0.724 123.589 122.820 0.075 0.000 1.968 552 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 552 A C 2.102 179.827 177.584 0.235 0.000 1.169 552 A CA 0.712 52.862 52.037 0.189 0.000 0.638 552 A CB -0.349 18.775 19.000 0.207 0.000 0.812 552 A HN 0.118 nan 8.150 nan 0.000 0.446 553 L N -0.848 120.464 121.223 0.148 0.000 2.109 553 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 553 L C 3.009 179.941 176.870 0.103 0.000 1.086 553 L CA 0.925 55.852 54.840 0.146 0.000 0.760 553 L CB -0.392 41.735 42.059 0.114 0.000 0.910 553 L HN 0.414 nan 8.230 nan 0.000 0.437 554 A N -0.342 122.511 122.820 0.055 0.000 2.015 554 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 554 A C 2.160 179.694 177.584 -0.083 0.000 1.163 554 A CA 1.414 53.456 52.037 0.008 0.000 0.646 554 A CB -0.437 18.565 19.000 0.005 0.000 0.806 554 A HN 0.327 nan 8.150 nan 0.000 0.448 555 L N -2.521 118.644 121.223 -0.098 0.000 2.095 555 L HA 0.095 4.435 4.340 -0.000 0.000 0.204 555 L C 1.935 178.569 176.870 -0.394 0.000 1.080 555 L CA 1.665 56.327 54.840 -0.297 0.000 0.759 555 L CB -0.434 41.397 42.059 -0.381 0.000 0.914 555 L HN 0.567 nan 8.230 nan 0.000 0.439 556 W N -1.687 119.561 121.300 -0.087 0.000 2.735 556 W HA 0.299 4.959 4.660 -0.000 0.000 0.264 556 W C 2.375 178.851 176.519 -0.071 0.000 1.233 556 W CA 0.478 57.762 57.345 -0.102 0.000 1.408 556 W CB -0.250 29.166 29.460 -0.073 0.000 1.038 556 W HN 0.100 nan 8.180 nan 0.000 0.603 557 A N 1.085 124.008 122.820 0.172 0.000 1.972 557 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 557 A C -0.498 177.126 177.584 0.065 0.000 1.169 557 A CA 1.526 53.643 52.037 0.134 0.000 0.635 557 A CB -1.846 17.242 19.000 0.147 0.000 0.810 557 A HN 0.085 nan 8.150 nan 0.000 0.446 558 P HA -0.123 nan 4.420 nan 0.000 0.218 558 P C 1.438 178.717 177.300 -0.035 0.000 1.148 558 P CA 1.185 64.161 63.100 -0.207 0.000 0.822 558 P CB -0.008 31.374 31.700 -0.529 0.000 0.784 559 R N -1.516 118.975 120.500 -0.015 0.000 2.254 559 R HA 0.144 4.483 4.340 -0.000 0.000 0.193 559 R C 0.402 176.762 176.300 0.101 0.000 0.929 559 R CA 0.299 56.418 56.100 0.031 0.000 1.038 559 R CB 0.288 30.586 30.300 -0.004 0.000 1.009 559 R HN 0.075 nan 8.270 nan 0.000 0.512 560 E N 0.972 121.259 120.200 0.144 0.000 2.182 560 E HA 0.154 4.504 4.350 -0.000 0.000 0.258 560 E C -0.206 176.475 176.600 0.135 0.000 0.879 560 E CA -0.272 56.227 56.400 0.164 0.000 0.754 560 E CB 1.047 30.890 29.700 0.238 0.000 1.162 560 E HN -0.272 nan 8.360 nan 0.000 0.419 561 K N 2.434 122.899 120.400 0.110 0.000 2.353 561 K HA 0.122 4.442 4.320 -0.000 0.000 0.195 561 K C -0.190 176.459 176.600 0.081 0.000 1.031 561 K CA 0.034 56.377 56.287 0.092 0.000 1.079 561 K CB 0.469 33.018 32.500 0.081 0.000 0.857 561 K HN 0.508 nan 8.250 nan 0.000 0.535 562 D N 1.494 121.945 120.400 0.084 0.000 2.280 562 D HA 0.002 4.642 4.640 -0.000 0.000 0.243 562 D C 0.911 177.245 176.300 0.058 0.000 1.129 562 D CA -0.083 53.959 54.000 0.070 0.000 0.848 562 D CB 1.993 42.837 40.800 0.074 0.000 1.107 562 D HN -0.245 nan 8.370 nan 0.000 0.471 563 V N 5.878 125.820 119.914 0.046 0.000 2.515 563 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 563 V C 1.981 178.079 176.094 0.007 0.000 1.058 563 V CA 1.112 63.432 62.300 0.035 0.000 1.064 563 V CB -0.308 31.535 31.823 0.033 0.000 0.675 563 V HN 0.605 nan 8.190 nan 0.000 0.461 564 I N 0.801 121.368 120.570 -0.005 0.000 2.202 564 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 564 I C 2.318 178.379 176.117 -0.094 0.000 1.091 564 I CA 1.485 62.754 61.300 -0.052 0.000 1.368 564 I CB -1.869 36.100 38.000 -0.051 0.000 1.058 564 I HN 0.381 nan 8.210 nan 0.000 0.410 565 N N 1.010 119.673 118.700 -0.061 0.000 2.069 565 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 565 N C 1.875 177.311 175.510 -0.123 0.000 1.031 565 N CA 1.012 53.999 53.050 -0.104 0.000 0.852 565 N CB -0.711 37.775 38.487 -0.002 0.000 1.018 565 N HN 0.212 nan 8.380 nan 0.000 0.423 566 L N 0.980 122.204 121.223 0.002 0.000 2.012 566 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 566 L C 2.012 178.853 176.870 -0.048 0.000 1.073 566 L CA 1.323 56.191 54.840 0.046 0.000 0.748 566 L CB -0.676 41.433 42.059 0.083 0.000 0.891 566 L HN -0.063 nan 8.230 nan 0.000 0.431 567 V N -0.359 119.516 119.914 -0.064 0.000 2.392 567 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 567 V C 2.662 178.667 176.094 -0.148 0.000 1.059 567 V CA 1.909 64.162 62.300 -0.078 0.000 1.051 567 V CB -0.626 31.159 31.823 -0.063 0.000 0.658 567 V HN 0.517 nan 8.190 nan 0.000 0.455 568 E N -0.563 119.492 120.200 -0.242 0.000 2.077 568 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 568 E C 2.192 178.557 176.600 -0.391 0.000 0.989 568 E CA 1.360 57.564 56.400 -0.327 0.000 0.800 568 E CB -0.236 29.216 29.700 -0.412 0.000 0.746 568 E HN 0.686 nan 8.360 nan 0.000 0.452 569 H N -0.476 118.341 119.070 -0.422 0.000 2.389 569 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 569 H C 1.933 176.973 175.328 -0.479 0.000 1.081 569 H CA 1.335 56.936 56.048 -0.744 0.000 1.345 569 H CB -0.032 28.799 29.762 -1.553 0.000 1.393 569 H HN 0.208 nan 8.280 nan 0.000 0.520 570 I N 0.997 121.469 120.570 -0.163 0.000 2.226 570 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 570 I C 2.489 178.599 176.117 -0.011 0.000 1.100 570 I CA 0.942 62.224 61.300 -0.031 0.000 1.374 570 I CB -0.892 37.114 38.000 0.010 0.000 1.057 570 I HN 0.149 nan 8.210 nan 0.000 0.413 571 R N 0.530 121.002 120.500 -0.047 0.000 2.091 571 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 571 R C 2.423 178.725 176.300 0.003 0.000 1.136 571 R CA 1.542 57.633 56.100 -0.016 0.000 0.959 571 R CB -0.814 29.456 30.300 -0.050 0.000 0.856 571 R HN 0.475 nan 8.270 nan 0.000 0.437 572 G N 0.606 109.384 108.800 -0.037 0.000 2.440 572 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 572 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 572 G C 1.525 176.471 174.900 0.078 0.000 1.154 572 G CA 0.820 45.924 45.100 0.007 0.000 0.767 572 G HN 0.430 nan 8.290 nan 0.000 0.552 573 A N 0.098 122.977 122.820 0.099 0.000 1.972 573 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 573 A C 2.109 179.785 177.584 0.153 0.000 1.169 573 A CA 1.511 53.641 52.037 0.154 0.000 0.635 573 A CB -0.183 18.931 19.000 0.189 0.000 0.810 573 A HN 0.313 nan 8.150 nan 0.000 0.446 574 M N -0.594 119.090 119.600 0.140 0.000 2.453 574 M HA 0.281 4.760 4.480 -0.000 0.000 0.239 574 M C 1.991 178.426 176.300 0.225 0.000 1.151 574 M CA 0.261 55.686 55.300 0.208 0.000 0.989 574 M CB -1.179 31.503 32.600 0.138 0.000 1.548 574 M HN 0.457 nan 8.290 nan 0.000 0.479 575 A N 1.122 124.029 122.820 0.146 0.000 1.903 575 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 575 A C 2.365 180.000 177.584 0.084 0.000 1.191 575 A CA 2.270 54.368 52.037 0.103 0.000 0.638 575 A CB -0.726 18.318 19.000 0.074 0.000 0.823 575 A HN 0.541 nan 8.150 nan 0.000 0.451 576 R N -1.855 118.652 120.500 0.011 0.000 2.105 576 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 576 R C 1.881 178.038 176.300 -0.238 0.000 1.135 576 R CA 2.117 58.120 56.100 -0.162 0.000 0.967 576 R CB -0.425 29.613 30.300 -0.438 0.000 0.861 576 R HN 0.616 nan 8.270 nan 0.000 0.442 577 Y N 0.126 120.447 120.300 0.036 0.000 2.337 577 Y HA -0.010 4.540 4.550 -0.000 0.000 0.293 577 Y C 2.095 178.047 175.900 0.088 0.000 1.123 577 Y CA 0.840 58.952 58.100 0.019 0.000 1.201 577 Y CB -0.042 38.405 38.460 -0.021 0.000 1.011 577 Y HN 0.014 nan 8.280 nan 0.000 0.545 578 I N -1.274 119.436 120.570 0.234 0.000 2.202 578 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 578 I C 2.623 178.930 176.117 0.315 0.000 1.091 578 I CA 1.184 62.645 61.300 0.268 0.000 1.368 578 I CB -0.460 37.681 38.000 0.236 0.000 1.058 578 I HN 0.360 nan 8.210 nan 0.000 0.410 579 C N 0.645 120.077 119.300 0.220 0.000 2.432 579 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 579 C C 2.830 177.916 174.990 0.161 0.000 1.249 579 C CA 1.403 60.528 59.018 0.179 0.000 1.725 579 C CB -1.208 26.597 27.740 0.109 0.000 2.028 579 C HN 0.482 nan 8.230 nan 0.000 0.477 580 H N 0.379 119.462 119.070 0.022 0.000 2.421 580 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 580 H C 2.308 177.635 175.328 -0.001 0.000 1.087 580 H CA 1.950 57.989 56.048 -0.014 0.000 1.330 580 H CB -0.147 29.569 29.762 -0.076 0.000 1.388 580 H HN 0.559 nan 8.280 nan 0.000 0.526 581 K N -0.276 120.196 120.400 0.121 0.000 2.031 581 K HA -0.102 4.217 4.320 -0.000 0.000 0.205 581 K C 1.427 177.980 176.600 -0.079 0.000 1.049 581 K CA 1.138 57.402 56.287 -0.038 0.000 0.939 581 K CB -0.100 32.312 32.500 -0.146 0.000 0.717 581 K HN 0.162 nan 8.250 nan 0.000 0.438 582 F N 0.494 120.467 119.950 0.038 0.000 2.325 582 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 582 F C 2.139 177.948 175.800 0.014 0.000 1.090 582 F CA 1.077 59.102 58.000 0.042 0.000 1.392 582 F CB -0.018 39.009 39.000 0.045 0.000 1.053 582 F HN 0.119 nan 8.300 nan 0.000 0.521 583 A N -0.949 121.959 122.820 0.146 0.000 2.195 583 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 583 A C 1.119 178.705 177.584 0.003 0.000 1.165 583 A CA 0.517 52.585 52.037 0.052 0.000 0.806 583 A CB -0.444 18.543 19.000 -0.021 0.000 0.847 583 A HN 0.401 nan 8.150 nan 0.000 0.482 584 N N -1.174 117.525 118.700 -0.001 0.000 1.241 584 N HA -0.231 4.509 4.740 -0.000 0.000 0.135 584 N C 0.987 176.475 175.510 -0.037 0.000 0.723 584 N CA 2.417 55.452 53.050 -0.025 0.000 0.950 584 N CB -1.517 36.951 38.487 -0.032 0.000 1.215 584 N HN 0.556 nan 8.380 nan 0.000 0.520 585 G N -0.614 108.165 108.800 -0.035 0.000 3.377 585 G HA2 0.560 4.520 3.960 -0.000 0.000 0.257 585 G HA3 0.560 4.520 3.960 -0.000 0.000 0.257 585 G C 0.387 175.263 174.900 -0.041 0.000 1.038 585 G CA 0.647 45.724 45.100 -0.038 0.000 0.809 585 G HN 0.686 nan 8.290 nan 0.000 0.526 586 G N 0.012 108.789 108.800 -0.038 0.000 3.075 586 G HA2 0.539 4.499 3.960 -0.000 0.000 0.253 586 G HA3 0.539 4.499 3.960 -0.000 0.000 0.253 586 G C -0.383 174.496 174.900 -0.035 0.000 1.353 586 G CA -0.665 44.415 45.100 -0.033 0.000 1.051 586 G HN 0.332 nan 8.290 nan 0.000 0.553 587 E N -0.929 119.254 120.200 -0.028 0.000 2.366 587 E HA 0.320 4.670 4.350 -0.000 0.000 0.266 587 E C -0.858 175.736 176.600 -0.010 0.000 1.051 587 E CA -0.695 55.689 56.400 -0.027 0.000 0.884 587 E CB 1.418 31.101 29.700 -0.029 0.000 1.006 587 E HN 0.223 nan 8.360 nan 0.000 0.417 588 L N 3.527 124.746 121.223 -0.008 0.000 2.313 588 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 588 L C -0.398 176.477 176.870 0.009 0.000 1.092 588 L CA 0.065 54.912 54.840 0.012 0.000 0.831 588 L CB 0.418 42.482 42.059 0.008 0.000 1.159 588 L HN 0.528 nan 8.230 nan 0.000 0.442 589 R N 4.849 125.363 120.500 0.023 0.000 2.265 589 R HA 0.787 5.127 4.340 -0.000 0.000 0.319 589 R C -0.758 175.549 176.300 0.012 0.000 1.006 589 R CA -0.439 55.672 56.100 0.017 0.000 0.880 589 R CB 1.256 31.574 30.300 0.030 0.000 1.077 589 R HN 0.759 nan 8.270 nan 0.000 0.454 590 A N 2.556 125.375 122.820 -0.001 0.000 2.498 590 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 590 A C -1.015 176.558 177.584 -0.018 0.000 1.075 590 A CA -0.692 51.337 52.037 -0.013 0.000 0.714 590 A CB 1.861 20.857 19.000 -0.007 0.000 1.299 590 A HN 0.414 nan 8.150 nan 0.000 0.407 591 V N 2.174 122.068 119.914 -0.034 0.000 2.459 591 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 591 V C 0.010 176.089 176.094 -0.026 0.000 1.029 591 V CA -0.289 61.986 62.300 -0.041 0.000 0.874 591 V CB 1.480 33.255 31.823 -0.080 0.000 0.985 591 V HN 0.973 nan 8.190 nan 0.000 0.438 592 M N 4.975 124.574 119.600 -0.002 0.000 2.318 592 M HA 0.567 5.047 4.480 -0.000 0.000 0.347 592 M C -0.828 175.484 176.300 0.019 0.000 1.175 592 M CA -0.281 55.044 55.300 0.041 0.000 1.075 592 M CB 1.558 34.198 32.600 0.066 0.000 1.614 592 M HN 0.447 nan 8.290 nan 0.000 0.456 593 V N 4.301 124.231 119.914 0.028 0.000 2.530 593 V HA 0.264 4.384 4.120 -0.000 0.000 0.282 593 V C 0.279 176.401 176.094 0.048 0.000 1.048 593 V CA -0.550 61.756 62.300 0.010 0.000 0.997 593 V CB 0.815 32.625 31.823 -0.021 0.000 0.987 593 V HN 1.010 nan 8.190 nan 0.000 0.477 594 S N 4.225 119.940 115.700 0.025 0.000 2.579 594 S HA 0.369 4.839 4.470 -0.000 0.000 0.275 594 S C 1.348 175.969 174.600 0.035 0.000 1.345 594 S CA 0.004 58.221 58.200 0.028 0.000 1.031 594 S CB 1.367 64.573 63.200 0.011 0.000 0.892 594 S HN 1.085 nan 8.310 nan 0.000 0.529 595 A N 1.377 124.218 122.820 0.035 0.000 2.070 595 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 595 A C 1.973 179.569 177.584 0.020 0.000 1.159 595 A CA 1.598 53.656 52.037 0.036 0.000 0.656 595 A CB -0.921 18.095 19.000 0.027 0.000 0.800 595 A HN 0.911 nan 8.150 nan 0.000 0.453 596 E N -0.570 119.638 120.200 0.013 0.000 2.028 596 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 596 E C 1.988 178.591 176.600 0.004 0.000 0.988 596 E CA 1.327 57.731 56.400 0.006 0.000 0.799 596 E CB -0.313 29.389 29.700 0.003 0.000 0.755 596 E HN 0.309 nan 8.360 nan 0.000 0.447 597 V N 1.183 121.100 119.914 0.005 0.000 2.427 597 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 597 V C 1.957 178.052 176.094 0.002 0.000 1.051 597 V CA 1.671 63.972 62.300 0.002 0.000 1.048 597 V CB -0.411 31.412 31.823 -0.000 0.000 0.666 597 V HN 0.262 nan 8.190 nan 0.000 0.456 598 E N -0.250 119.954 120.200 0.007 0.000 2.118 598 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 598 E C 1.881 178.480 176.600 -0.002 0.000 0.992 598 E CA 1.397 57.800 56.400 0.006 0.000 0.804 598 E CB -0.147 29.565 29.700 0.020 0.000 0.741 598 E HN 0.578 nan 8.360 nan 0.000 0.458 599 D N 0.046 120.445 120.400 -0.002 0.000 2.183 599 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 599 D C 1.998 178.285 176.300 -0.021 0.000 0.969 599 D CA 0.440 54.433 54.000 -0.011 0.000 0.842 599 D CB 0.178 40.974 40.800 -0.007 0.000 0.957 599 D HN 0.001 nan 8.370 nan 0.000 0.484 600 V N 1.462 121.366 119.914 -0.016 0.000 2.407 600 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 600 V C 2.423 178.496 176.094 -0.034 0.000 1.055 600 V CA 0.918 63.206 62.300 -0.020 0.000 1.049 600 V CB -0.088 31.729 31.823 -0.009 0.000 0.662 600 V HN 0.212 nan 8.190 nan 0.000 0.455 601 I N -0.312 120.239 120.570 -0.032 0.000 2.286 601 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 601 I C 2.573 178.626 176.117 -0.106 0.000 1.104 601 I CA 1.440 62.711 61.300 -0.049 0.000 1.397 601 I CB -1.057 36.938 38.000 -0.009 0.000 1.072 601 I HN 0.281 nan 8.210 nan 0.000 0.417 602 R N 0.920 121.371 120.500 -0.080 0.000 2.096 602 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 602 R C 2.330 178.557 176.300 -0.121 0.000 1.127 602 R CA 1.171 57.211 56.100 -0.102 0.000 0.968 602 R CB -0.066 30.201 30.300 -0.055 0.000 0.861 602 R HN 0.069 nan 8.270 nan 0.000 0.440 603 K N -0.108 120.237 120.400 -0.091 0.000 2.283 603 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 603 K C 1.514 178.047 176.600 -0.112 0.000 1.048 603 K CA 1.456 57.691 56.287 -0.086 0.000 0.948 603 K CB -0.065 32.401 32.500 -0.057 0.000 0.742 603 K HN 0.337 nan 8.250 nan 0.000 0.458 604 G N 0.654 109.375 108.800 -0.132 0.000 2.880 604 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 604 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 604 G C 0.691 175.447 174.900 -0.240 0.000 1.157 604 G CA -0.325 44.689 45.100 -0.143 0.000 0.779 604 G HN 0.167 nan 8.290 nan 0.000 0.539 605 I N 1.449 121.831 120.570 -0.314 0.000 2.396 605 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 605 I C 0.147 176.028 176.117 -0.394 0.000 1.056 605 I CA -0.227 60.794 61.300 -0.465 0.000 1.365 605 I CB 0.917 38.595 38.000 -0.536 0.000 1.407 605 I HN -0.089 nan 8.210 nan 0.000 0.509 606 R N 6.211 126.387 120.500 -0.540 0.000 2.387 606 R HA 0.390 4.730 4.340 -0.000 0.000 0.314 606 R C -0.764 175.221 176.300 -0.526 0.000 0.958 606 R CA -0.742 55.014 56.100 -0.573 0.000 0.846 606 R CB 1.874 31.651 30.300 -0.873 0.000 1.147 606 R HN 0.601 nan 8.270 nan 0.000 0.447 607 Q N 1.469 121.097 119.800 -0.287 0.000 2.241 607 Q HA 0.234 4.574 4.340 -0.000 0.000 0.254 607 Q C 0.193 176.134 176.000 -0.099 0.000 0.917 607 Q CA -0.197 55.513 55.803 -0.154 0.000 0.919 607 Q CB 2.121 30.813 28.738 -0.076 0.000 1.237 607 Q HN 0.674 nan 8.270 nan 0.000 0.434 608 T N -2.564 111.980 114.554 -0.016 0.000 2.762 608 T HA 0.291 4.641 4.350 -0.000 0.000 0.272 608 T C 0.990 175.725 174.700 0.059 0.000 0.982 608 T CA -0.150 61.981 62.100 0.052 0.000 1.013 608 T CB 0.917 69.875 68.868 0.150 0.000 1.309 608 T HN 0.500 nan 8.240 nan 0.000 0.572 609 S N -1.301 114.440 115.700 0.068 0.000 2.558 609 S HA 0.338 4.808 4.470 -0.000 0.000 0.217 609 S C 1.347 175.988 174.600 0.069 0.000 0.975 609 S CA 0.244 58.479 58.200 0.059 0.000 0.912 609 S CB -0.460 62.770 63.200 0.052 0.000 0.776 609 S HN 1.066 nan 8.310 nan 0.000 0.526 610 G N 1.150 110.002 108.800 0.087 0.000 2.930 610 G HA2 0.495 4.455 3.960 -0.000 0.000 0.209 610 G HA3 0.495 4.455 3.960 -0.000 0.000 0.209 610 G C -0.198 174.768 174.900 0.111 0.000 2.018 610 G CA -0.309 44.847 45.100 0.093 0.000 0.751 610 G HN 0.375 nan 8.290 nan 0.000 0.770 611 S N -0.035 115.753 115.700 0.146 0.000 2.632 611 S HA 0.565 5.034 4.470 -0.000 0.000 0.271 611 S C -0.266 174.471 174.600 0.228 0.000 1.260 611 S CA -0.277 58.031 58.200 0.180 0.000 1.010 611 S CB 1.361 64.679 63.200 0.195 0.000 0.965 611 S HN 0.370 nan 8.310 nan 0.000 0.534 612 T N 3.520 118.204 114.554 0.216 0.000 2.795 612 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 612 T C -0.571 174.342 174.700 0.355 0.000 0.980 612 T CA -0.294 61.915 62.100 0.181 0.000 1.012 612 T CB -0.096 68.894 68.868 0.203 0.000 0.936 612 T HN 0.466 nan 8.240 nan 0.000 0.457 613 F N 1.553 121.566 119.950 0.105 0.000 2.613 613 F HA 0.817 5.344 4.527 -0.000 0.000 0.314 613 F C -1.500 174.237 175.800 -0.103 0.000 1.075 613 F CA -1.906 56.161 58.000 0.112 0.000 0.945 613 F CB 0.922 39.972 39.000 0.082 0.000 1.310 613 F HN 0.319 nan 8.300 nan 0.000 0.467 614 L N 2.264 123.581 121.223 0.157 0.000 2.265 614 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 614 L C -0.283 176.683 176.870 0.161 0.000 1.058 614 L CA 0.180 54.996 54.840 -0.040 0.000 0.809 614 L CB 1.161 43.233 42.059 0.021 0.000 1.179 614 L HN 0.780 nan 8.230 nan 0.000 0.429 615 S N 6.374 122.105 115.700 0.051 0.000 2.542 615 S HA 0.611 5.080 4.470 -0.000 0.000 0.245 615 S C -0.940 173.682 174.600 0.036 0.000 1.325 615 S CA -0.600 57.673 58.200 0.122 0.000 1.176 615 S CB -0.136 63.176 63.200 0.186 0.000 1.045 615 S HN 0.588 nan 8.310 nan 0.000 0.481 616 L N 3.130 124.377 121.223 0.040 0.000 2.346 616 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 616 L C 0.279 177.164 176.870 0.025 0.000 1.007 616 L CA -1.014 53.838 54.840 0.019 0.000 0.818 616 L CB 1.605 43.673 42.059 0.014 0.000 1.284 616 L HN 0.581 nan 8.230 nan 0.000 0.424 617 D N 3.624 124.033 120.400 0.016 0.000 2.525 617 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 617 D C -1.795 174.514 176.300 0.016 0.000 1.137 617 D CA -0.928 53.081 54.000 0.015 0.000 0.868 617 D CB 1.838 42.644 40.800 0.010 0.000 1.180 617 D HN 0.256 nan 8.370 nan 0.000 0.465 618 P HA -0.149 nan 4.420 nan 0.000 0.216 618 P C 1.051 178.358 177.300 0.012 0.000 1.150 618 P CA 1.108 64.216 63.100 0.013 0.000 0.843 618 P CB 0.178 31.884 31.700 0.010 0.000 0.787 619 E N -0.532 119.673 120.200 0.010 0.000 2.106 619 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 619 E C 1.890 178.496 176.600 0.011 0.000 0.984 619 E CA 1.047 57.453 56.400 0.009 0.000 0.806 619 E CB -0.434 29.270 29.700 0.007 0.000 0.750 619 E HN 0.070 nan 8.360 nan 0.000 0.458 620 A N 0.822 123.648 122.820 0.010 0.000 1.898 620 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 620 A C 2.339 179.931 177.584 0.014 0.000 1.181 620 A CA 1.859 53.903 52.037 0.010 0.000 0.620 620 A CB -0.698 18.306 19.000 0.007 0.000 0.819 620 A HN 0.439 nan 8.150 nan 0.000 0.442 621 S N 0.280 115.990 115.700 0.017 0.000 2.383 621 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 621 S C 2.100 176.715 174.600 0.025 0.000 1.026 621 S CA 1.245 59.459 58.200 0.023 0.000 0.981 621 S CB -0.684 62.532 63.200 0.027 0.000 0.818 621 S HN 0.859 nan 8.310 nan 0.000 0.472 622 A N 2.808 125.640 122.820 0.020 0.000 1.933 622 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 622 A C 2.145 179.743 177.584 0.024 0.000 1.175 622 A CA 1.581 53.630 52.037 0.020 0.000 0.628 622 A CB -0.776 18.232 19.000 0.013 0.000 0.814 622 A HN 0.539 nan 8.150 nan 0.000 0.444 623 N N -0.377 118.335 118.700 0.021 0.000 2.216 623 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 623 N C 1.554 177.079 175.510 0.025 0.000 1.017 623 N CA 1.236 54.298 53.050 0.021 0.000 0.861 623 N CB -0.463 38.033 38.487 0.015 0.000 0.986 623 N HN 0.413 nan 8.380 nan 0.000 0.428 624 L N 0.674 121.913 121.223 0.026 0.000 2.093 624 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 624 L C 1.965 178.863 176.870 0.045 0.000 1.085 624 L CA 1.351 56.209 54.840 0.029 0.000 0.755 624 L CB -0.426 41.648 42.059 0.025 0.000 0.904 624 L HN 0.031 nan 8.230 nan 0.000 0.435 625 M N -0.737 118.896 119.600 0.055 0.000 2.159 625 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 625 M C 1.843 178.202 176.300 0.099 0.000 1.063 625 M CA 1.342 56.694 55.300 0.087 0.000 1.110 625 M CB -1.257 31.386 32.600 0.073 0.000 1.374 625 M HN 0.269 nan 8.290 nan 0.000 0.411 626 D N 0.269 120.709 120.400 0.067 0.000 2.144 626 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 626 D C 2.024 178.360 176.300 0.060 0.000 0.984 626 D CA 0.851 54.889 54.000 0.064 0.000 0.834 626 D CB -0.272 40.553 40.800 0.042 0.000 0.955 626 D HN 0.250 nan 8.370 nan 0.000 0.465 627 L N 0.626 121.876 121.223 0.045 0.000 2.056 627 L HA -0.048 4.291 4.340 -0.000 0.000 0.207 627 L C 2.078 178.962 176.870 0.024 0.000 1.078 627 L CA 1.284 56.141 54.840 0.029 0.000 0.749 627 L CB -0.386 41.684 42.059 0.019 0.000 0.901 627 L HN -0.050 nan 8.230 nan 0.000 0.433 628 I N -0.879 119.711 120.570 0.035 0.000 2.226 628 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 628 I C 2.217 178.324 176.117 -0.016 0.000 1.100 628 I CA 1.622 62.921 61.300 -0.002 0.000 1.374 628 I CB -0.725 37.289 38.000 0.023 0.000 1.057 628 I HN 0.266 nan 8.210 nan 0.000 0.413 629 T N 1.281 115.904 114.554 0.115 0.000 2.684 629 T HA -0.201 4.148 4.350 -0.000 0.000 0.267 629 T C 1.874 176.624 174.700 0.084 0.000 1.036 629 T CA 1.446 63.663 62.100 0.195 0.000 1.148 629 T CB -0.370 68.663 68.868 0.274 0.000 0.863 629 T HN 0.191 nan 8.240 nan 0.000 0.436 630 L N 1.032 122.288 121.223 0.056 0.000 2.083 630 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 630 L C 2.040 178.915 176.870 0.008 0.000 1.083 630 L CA 1.794 56.655 54.840 0.034 0.000 0.752 630 L CB -0.430 41.645 42.059 0.028 0.000 0.899 630 L HN -0.033 nan 8.230 nan 0.000 0.433 631 K N -0.512 119.877 120.400 -0.018 0.000 2.228 631 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 631 K C 2.033 178.595 176.600 -0.063 0.000 1.051 631 K CA 1.041 57.306 56.287 -0.038 0.000 0.960 631 K CB -0.241 32.230 32.500 -0.049 0.000 0.743 631 K HN 0.397 nan 8.250 nan 0.000 0.458 632 L N 0.440 121.601 121.223 -0.103 0.000 2.446 632 L HA -0.048 4.292 4.340 -0.000 0.000 0.219 632 L C 1.875 178.739 176.870 -0.011 0.000 1.116 632 L CA 0.435 55.188 54.840 -0.144 0.000 0.844 632 L CB -0.225 41.589 42.059 -0.410 0.000 0.970 632 L HN 0.063 nan 8.230 nan 0.000 0.457 633 D N 0.940 121.352 120.400 0.021 0.000 2.182 633 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 633 D C 1.345 177.684 176.300 0.064 0.000 0.986 633 D CA 1.459 55.498 54.000 0.066 0.000 0.847 633 D CB 0.166 41.003 40.800 0.062 0.000 0.942 633 D HN 0.440 nan 8.370 nan 0.000 0.467 634 D N -0.709 119.720 120.400 0.048 0.000 2.402 634 D HA 0.014 4.653 4.640 -0.000 0.000 0.216 634 D C 0.237 176.574 176.300 0.062 0.000 1.128 634 D CA -0.288 53.744 54.000 0.053 0.000 0.833 634 D CB -0.673 40.149 40.800 0.037 0.000 0.971 634 D HN 0.252 nan 8.370 nan 0.000 0.503 635 L N 0.582 121.845 121.223 0.068 0.000 2.456 635 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 635 L C 1.277 178.216 176.870 0.114 0.000 1.189 635 L CA -0.228 54.659 54.840 0.079 0.000 0.846 635 L CB 1.265 43.376 42.059 0.087 0.000 1.111 635 L HN -0.037 nan 8.230 nan 0.000 0.475 636 L N 3.939 125.238 121.223 0.127 0.000 2.693 636 L HA 0.330 4.670 4.340 -0.000 0.000 0.235 636 L C 0.282 177.282 176.870 0.217 0.000 1.127 636 L CA 0.060 55.032 54.840 0.219 0.000 0.914 636 L CB 0.333 42.495 42.059 0.172 0.000 1.193 636 L HN 0.508 nan 8.230 nan 0.000 0.502 637 I N 0.832 121.477 120.570 0.125 0.000 2.336 637 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 637 I C 0.723 176.862 176.117 0.036 0.000 0.991 637 I CA -0.545 60.810 61.300 0.092 0.000 1.227 637 I CB 1.645 39.697 38.000 0.085 0.000 1.366 637 I HN -0.039 nan 8.210 nan 0.000 0.466 638 A N 5.161 127.931 122.820 -0.084 0.000 2.520 638 A HA 0.044 4.364 4.320 -0.000 0.000 0.235 638 A C 1.014 178.633 177.584 0.059 0.000 1.065 638 A CA 0.302 52.201 52.037 -0.229 0.000 0.764 638 A CB -0.170 18.558 19.000 -0.454 0.000 1.002 638 A HN 0.908 nan 8.150 nan 0.000 0.502 639 H N 1.345 120.417 119.070 0.004 0.000 2.422 639 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 639 H C 1.818 177.215 175.328 0.115 0.000 1.098 639 H CA 1.602 57.681 56.048 0.053 0.000 1.315 639 H CB 0.090 29.895 29.762 0.071 0.000 1.382 639 H HN 0.842 nan 8.280 nan 0.000 0.523 640 K N 0.583 121.150 120.400 0.279 0.000 2.362 640 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 640 K C 0.466 177.271 176.600 0.342 0.000 1.046 640 K CA 1.574 58.028 56.287 0.278 0.000 0.952 640 K CB 0.317 32.946 32.500 0.215 0.000 0.753 640 K HN 0.284 nan 8.250 nan 0.000 0.466 641 D N 0.641 121.210 120.400 0.283 0.000 2.369 641 D HA 0.189 4.829 4.640 -0.000 0.000 0.211 641 D C 0.202 176.607 176.300 0.175 0.000 1.077 641 D CA 0.136 54.280 54.000 0.240 0.000 0.842 641 D CB 0.428 41.337 40.800 0.181 0.000 0.947 641 D HN 0.178 nan 8.370 nan 0.000 0.509 642 L N 0.462 121.784 121.223 0.165 0.000 2.303 642 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 642 L C -0.128 176.777 176.870 0.058 0.000 1.011 642 L CA -1.163 53.732 54.840 0.092 0.000 0.818 642 L CB 2.306 44.398 42.059 0.055 0.000 1.326 642 L HN -0.249 nan 8.230 nan 0.000 0.435 643 V N -0.480 119.420 119.914 -0.022 0.000 2.962 643 V HA 0.575 4.695 4.120 -0.000 0.000 0.313 643 V C -1.017 175.010 176.094 -0.112 0.000 1.099 643 V CA -0.937 61.292 62.300 -0.118 0.000 0.971 643 V CB 2.114 33.784 31.823 -0.255 0.000 1.028 643 V HN 0.502 nan 8.190 nan 0.000 0.430 644 L N 3.625 124.765 121.223 -0.138 0.000 2.289 644 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 644 L C -0.499 176.287 176.870 -0.141 0.000 1.049 644 L CA -0.252 54.513 54.840 -0.126 0.000 0.804 644 L CB 0.885 42.864 42.059 -0.132 0.000 1.195 644 L HN 0.722 nan 8.230 nan 0.000 0.428 645 L N 4.795 125.956 121.223 -0.103 0.000 2.307 645 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 645 L C 0.111 176.818 176.870 -0.272 0.000 1.023 645 L CA -0.258 54.504 54.840 -0.130 0.000 0.810 645 L CB 1.702 43.817 42.059 0.094 0.000 1.231 645 L HN 0.644 nan 8.230 nan 0.000 0.423 646 T N 0.491 114.650 114.554 -0.658 0.000 2.787 646 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 646 T C -0.554 173.345 174.700 -1.335 0.000 1.221 646 T CA -0.357 61.241 62.100 -0.836 0.000 1.006 646 T CB 1.831 70.483 68.868 -0.361 0.000 1.328 646 T HN 0.514 nan 8.240 nan 0.000 0.509 647 S N 0.855 116.096 115.700 -0.765 0.000 2.579 647 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 647 S C 1.536 175.990 174.600 -0.244 0.000 1.345 647 S CA -0.253 57.729 58.200 -0.364 0.000 1.031 647 S CB 1.280 64.470 63.200 -0.016 0.000 0.892 647 S HN 0.586 nan 8.310 nan 0.000 0.529 648 V N 2.321 122.156 119.914 -0.132 0.000 2.490 648 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 648 V C 2.034 178.089 176.094 -0.065 0.000 1.061 648 V CA 2.497 64.734 62.300 -0.105 0.000 1.064 648 V CB -0.730 31.056 31.823 -0.061 0.000 0.670 648 V HN 1.012 nan 8.190 nan 0.000 0.461 649 D N 0.407 120.798 120.400 -0.016 0.000 2.264 649 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 649 D C 1.609 177.986 176.300 0.128 0.000 0.966 649 D CA 1.957 55.982 54.000 0.042 0.000 0.864 649 D CB -0.375 40.448 40.800 0.038 0.000 0.933 649 D HN 0.569 nan 8.370 nan 0.000 0.499 650 V N -3.808 116.153 119.914 0.078 0.000 3.604 650 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 650 V C 2.355 178.504 176.094 0.091 0.000 1.399 650 V CA -0.133 62.269 62.300 0.171 0.000 1.034 650 V CB -0.181 31.683 31.823 0.068 0.000 0.824 650 V HN -0.028 nan 8.190 nan 0.000 0.439 651 R N 2.340 122.805 120.500 -0.059 0.000 2.115 651 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 651 R C 2.601 178.806 176.300 -0.158 0.000 1.133 651 R CA 2.962 58.980 56.100 -0.137 0.000 0.935 651 R CB -0.328 29.863 30.300 -0.182 0.000 0.853 651 R HN 0.767 nan 8.270 nan 0.000 0.433 652 R N -0.929 119.400 120.500 -0.286 0.000 2.148 652 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 652 R C 2.029 178.089 176.300 -0.399 0.000 1.103 652 R CA 1.489 57.349 56.100 -0.400 0.000 0.983 652 R CB -0.574 29.386 30.300 -0.566 0.000 0.874 652 R HN 0.206 nan 8.270 nan 0.000 0.451 653 F N 1.582 121.507 119.950 -0.042 0.000 2.234 653 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 653 F C 2.273 178.063 175.800 -0.018 0.000 1.089 653 F CA 0.509 58.497 58.000 -0.021 0.000 1.343 653 F CB -0.346 38.641 39.000 -0.021 0.000 1.040 653 F HN -0.145 nan 8.300 nan 0.000 0.498 654 I N 0.133 120.777 120.570 0.122 0.000 2.226 654 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 654 I C 2.501 178.634 176.117 0.027 0.000 1.100 654 I CA 1.345 62.678 61.300 0.056 0.000 1.374 654 I CB -0.389 37.616 38.000 0.008 0.000 1.057 654 I HN 0.027 nan 8.210 nan 0.000 0.413 655 K N 1.812 122.203 120.400 -0.014 0.000 2.032 655 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 655 K C 2.075 178.682 176.600 0.011 0.000 1.048 655 K CA 1.828 58.106 56.287 -0.017 0.000 0.927 655 K CB -0.275 32.193 32.500 -0.052 0.000 0.712 655 K HN 0.084 nan 8.250 nan 0.000 0.441 656 K N -0.136 120.268 120.400 0.008 0.000 2.097 656 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 656 K C 2.221 178.854 176.600 0.055 0.000 1.049 656 K CA 1.664 57.969 56.287 0.031 0.000 0.933 656 K CB -0.169 32.357 32.500 0.044 0.000 0.717 656 K HN 0.350 nan 8.250 nan 0.000 0.442 657 M N 0.936 120.580 119.600 0.074 0.000 2.132 657 M HA -0.081 4.398 4.480 -0.000 0.000 0.263 657 M C 1.748 178.093 176.300 0.075 0.000 1.065 657 M CA 1.577 56.922 55.300 0.076 0.000 1.122 657 M CB -0.075 32.576 32.600 0.084 0.000 1.365 657 M HN 0.282 nan 8.290 nan 0.000 0.411 658 I N -1.686 118.939 120.570 0.091 0.000 3.603 658 I HA 0.071 4.241 4.170 -0.000 0.000 0.297 658 I C 1.686 177.887 176.117 0.140 0.000 1.269 658 I CA 0.528 61.922 61.300 0.158 0.000 1.361 658 I CB -0.742 37.377 38.000 0.199 0.000 1.063 658 I HN 0.425 nan 8.210 nan 0.000 0.448 659 E N 2.024 122.272 120.200 0.080 0.000 2.347 659 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 659 E C 2.054 178.666 176.600 0.021 0.000 1.008 659 E CA 0.915 57.353 56.400 0.065 0.000 0.852 659 E CB -0.331 29.396 29.700 0.046 0.000 0.783 659 E HN 0.508 nan 8.360 nan 0.000 0.505 660 G N 1.726 110.521 108.800 -0.009 0.000 2.404 660 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 660 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 660 G C 1.782 176.607 174.900 -0.125 0.000 1.174 660 G CA 0.692 45.762 45.100 -0.050 0.000 0.780 660 G HN 0.229 nan 8.290 nan 0.000 0.537 661 R N -1.147 119.213 120.500 -0.233 0.000 2.140 661 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 661 R C 0.069 175.917 176.300 -0.754 0.000 1.059 661 R CA 0.307 56.069 56.100 -0.563 0.000 1.000 661 R CB 0.037 29.810 30.300 -0.879 0.000 0.910 661 R HN 0.281 nan 8.270 nan 0.000 0.455 662 F N 0.889 120.868 119.950 0.049 0.000 2.523 662 F HA 0.385 4.912 4.527 -0.000 0.000 0.322 662 F C -1.840 174.002 175.800 0.070 0.000 1.361 662 F CA -2.653 55.394 58.000 0.078 0.000 1.151 662 F CB 1.801 40.815 39.000 0.024 0.000 1.391 662 F HN -0.046 nan 8.300 nan 0.000 0.566 663 P HA -0.078 nan 4.420 nan 0.000 0.226 663 P C 0.379 177.766 177.300 0.144 0.000 1.153 663 P CA 1.237 64.408 63.100 0.119 0.000 0.777 663 P CB 0.479 32.219 31.700 0.067 0.000 0.794 664 D N -0.804 119.715 120.400 0.199 0.000 2.363 664 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 664 D C 0.258 176.685 176.300 0.212 0.000 1.093 664 D CA -0.069 54.050 54.000 0.197 0.000 0.837 664 D CB 0.176 41.104 40.800 0.213 0.000 0.948 664 D HN 0.132 nan 8.370 nan 0.000 0.507 665 L N 2.417 123.752 121.223 0.186 0.000 2.272 665 L HA 0.216 4.555 4.340 -0.000 0.000 0.284 665 L C -0.013 176.889 176.870 0.053 0.000 1.045 665 L CA -0.390 54.506 54.840 0.094 0.000 0.842 665 L CB 0.407 42.446 42.059 -0.033 0.000 1.224 665 L HN -0.260 nan 8.230 nan 0.000 0.430 666 E N 3.389 123.621 120.200 0.054 0.000 2.374 666 E HA 0.373 4.722 4.350 -0.000 0.000 0.260 666 E C -0.798 175.721 176.600 -0.136 0.000 1.101 666 E CA -0.358 56.033 56.400 -0.016 0.000 0.907 666 E CB 1.759 31.473 29.700 0.025 0.000 1.014 666 E HN 0.322 nan 8.360 nan 0.000 0.427 667 V N 3.164 122.987 119.914 -0.150 0.000 2.407 667 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 667 V C 0.003 175.966 176.094 -0.217 0.000 1.018 667 V CA -0.638 61.558 62.300 -0.173 0.000 0.842 667 V CB 1.002 32.751 31.823 -0.124 0.000 0.996 667 V HN 0.394 nan 8.190 nan 0.000 0.426 668 L N 3.647 124.718 121.223 -0.254 0.000 2.334 668 L HA 0.681 5.021 4.340 -0.000 0.000 0.273 668 L C 0.618 177.341 176.870 -0.244 0.000 1.013 668 L CA -0.436 54.260 54.840 -0.239 0.000 0.816 668 L CB 2.342 44.246 42.059 -0.259 0.000 1.278 668 L HN 0.771 nan 8.230 nan 0.000 0.431 669 S N 0.036 115.609 115.700 -0.212 0.000 2.632 669 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 669 S C 0.904 175.410 174.600 -0.156 0.000 1.260 669 S CA -0.560 57.476 58.200 -0.274 0.000 1.010 669 S CB 0.788 63.875 63.200 -0.189 0.000 0.965 669 S HN 0.387 nan 8.310 nan 0.000 0.534 670 F N 1.513 121.440 119.950 -0.038 0.000 2.161 670 F HA 0.090 4.617 4.527 -0.000 0.000 0.300 670 F C 2.665 178.452 175.800 -0.020 0.000 1.089 670 F CA 1.233 59.216 58.000 -0.030 0.000 1.282 670 F CB -1.466 37.520 39.000 -0.023 0.000 1.010 670 F HN 0.798 nan 8.300 nan 0.000 0.485 671 G N -0.618 108.268 108.800 0.144 0.000 2.422 671 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 671 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 671 G C 1.553 176.488 174.900 0.058 0.000 1.140 671 G CA 0.526 45.679 45.100 0.088 0.000 0.775 671 G HN 0.370 nan 8.290 nan 0.000 0.545 672 E N -0.106 120.113 120.200 0.033 0.000 2.268 672 E HA -0.048 4.301 4.350 -0.000 0.000 0.195 672 E C 1.920 178.544 176.600 0.041 0.000 0.995 672 E CA 0.686 57.101 56.400 0.025 0.000 0.836 672 E CB -0.088 29.605 29.700 -0.011 0.000 0.763 672 E HN 0.769 nan 8.360 nan 0.000 0.491 673 I N -3.480 117.118 120.570 0.047 0.000 3.856 673 I HA 0.394 4.564 4.170 -0.000 0.000 0.333 673 I C 1.531 177.673 176.117 0.042 0.000 1.525 673 I CA -0.270 61.056 61.300 0.043 0.000 1.173 673 I CB 0.707 38.730 38.000 0.038 0.000 1.175 673 I HN -0.179 nan 8.210 nan 0.000 0.424 674 A N 0.983 123.831 122.820 0.047 0.000 2.019 674 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 674 A C 1.485 179.084 177.584 0.024 0.000 1.164 674 A CA 1.802 53.861 52.037 0.037 0.000 0.644 674 A CB -0.461 18.564 19.000 0.042 0.000 0.805 674 A HN 0.517 nan 8.150 nan 0.000 0.449 675 D N -0.297 120.121 120.400 0.029 0.000 2.342 675 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 675 D C 0.803 177.097 176.300 -0.009 0.000 1.101 675 D CA 0.551 54.569 54.000 0.029 0.000 0.837 675 D CB 0.115 40.960 40.800 0.076 0.000 0.938 675 D HN 0.495 nan 8.370 nan 0.000 0.508 676 S N -0.862 114.827 115.700 -0.017 0.000 2.589 676 S HA 0.275 4.745 4.470 -0.000 0.000 0.265 676 S C 0.806 175.376 174.600 -0.051 0.000 1.342 676 S CA -0.262 57.909 58.200 -0.049 0.000 1.005 676 S CB 2.122 65.307 63.200 -0.026 0.000 0.909 676 S HN -0.043 nan 8.310 nan 0.000 0.555 677 K N 0.432 120.792 120.400 -0.067 0.000 4.564 677 K HA 0.376 4.696 4.320 -0.000 0.000 0.234 677 K C 0.310 176.883 176.600 -0.045 0.000 1.062 677 K CA -0.394 55.858 56.287 -0.057 0.000 1.948 677 K CB -0.400 32.056 32.500 -0.073 0.000 2.935 677 K HN 0.579 nan 8.250 nan 0.000 0.681 678 S N 1.357 117.029 115.700 -0.046 0.000 2.516 678 S HA 0.192 4.662 4.470 -0.000 0.000 0.282 678 S C -0.675 173.905 174.600 -0.034 0.000 1.286 678 S CA -0.530 57.647 58.200 -0.039 0.000 1.066 678 S CB 0.000 63.177 63.200 -0.039 0.000 0.884 678 S HN 0.191 nan 8.310 nan 0.000 0.491 679 V N 5.825 125.721 119.914 -0.029 0.000 2.588 679 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 679 V C -0.273 175.807 176.094 -0.023 0.000 1.042 679 V CA -1.036 61.251 62.300 -0.022 0.000 0.877 679 V CB 1.897 33.710 31.823 -0.016 0.000 0.996 679 V HN 0.878 nan 8.190 nan 0.000 0.425 680 N N 3.848 122.536 118.700 -0.019 0.000 2.564 680 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 680 N C -1.014 174.487 175.510 -0.016 0.000 0.986 680 N CA -0.275 52.761 53.050 -0.022 0.000 0.921 680 N CB 1.679 40.150 38.487 -0.026 0.000 1.136 680 N HN 0.369 nan 8.380 nan 0.000 0.509 681 V N 6.139 126.043 119.914 -0.017 0.000 2.372 681 V HA 0.130 4.250 4.120 -0.000 0.000 0.261 681 V C 1.809 177.893 176.094 -0.017 0.000 1.055 681 V CA -0.345 61.947 62.300 -0.013 0.000 0.930 681 V CB 0.122 31.939 31.823 -0.011 0.000 1.031 681 V HN 0.706 nan 8.190 nan 0.000 0.479 682 I N 1.670 122.231 120.570 -0.015 0.000 3.578 682 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 682 I C 0.642 176.749 176.117 -0.017 0.000 1.280 682 I CA 0.469 61.760 61.300 -0.016 0.000 1.347 682 I CB 0.074 38.069 38.000 -0.009 0.000 1.051 682 I HN 0.540 nan 8.210 nan 0.000 0.460 683 K N 0.034 120.423 120.400 -0.019 0.000 2.653 683 K HA 0.389 4.709 4.320 -0.000 0.000 0.274 683 K C -1.357 175.230 176.600 -0.023 0.000 0.974 683 K CA -0.402 55.872 56.287 -0.022 0.000 0.868 683 K CB 1.829 34.312 32.500 -0.028 0.000 1.408 683 K HN -0.013 nan 8.250 nan 0.000 0.397 684 T N 3.353 117.894 114.554 -0.021 0.000 2.807 684 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 684 T C 0.174 174.860 174.700 -0.024 0.000 0.993 684 T CA -0.614 61.477 62.100 -0.016 0.000 0.970 684 T CB 0.599 69.463 68.868 -0.007 0.000 0.950 684 T HN 0.380 nan 8.240 nan 0.000 0.441 685 I N 0.000 120.553 120.570 -0.028 0.000 2.984 685 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 685 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 685 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 685 I HN 0.000 nan 8.210 nan 0.000 0.494