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 3fzo_1_A DATA FIRST_RESID 420 DATA SEQUENCE IAREDVVLNR ILGEGFFGEV YEGVYTNHKG EKINVAVKTC KKDCTLDNKE DATA SEQUENCE KFMSEAVIMK NLDHPHIVKL IGIIEEEPTW IIMELYPYGE LGHYLERNKN DATA SEQUENCE SLKVLTLVLY SLQICKAMAY LESINCVHRD IAVRNILVAS PECVKLGDFG DATA SEQUENCE LSRYIEDXXX XXXXXXXLPI KWMSPESINF RRFTTASDVW MFAVCMWEIL DATA SEQUENCE SFGKQPFFWL ENKDVIGVLE KGDRLPKPDL CPPVLYTLMT RCWDYDPSDR DATA SEQUENCE PRFTELVCSL SDVYQMEKDI AM 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 420 I HA 0.000 nan 4.170 nan 0.000 0.288 420 I C 0.000 176.124 176.117 0.012 0.000 1.063 420 I CA 0.000 61.306 61.300 0.010 0.000 1.566 420 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 421 A N 5.163 128.001 122.820 0.029 0.000 2.316 421 A HA 0.502 4.814 4.320 -0.014 0.000 0.284 421 A C 1.146 178.724 177.584 -0.009 0.000 1.115 421 A CA -0.280 51.757 52.037 -0.000 0.000 0.812 421 A CB 0.901 19.906 19.000 0.008 0.000 1.064 421 A HN 0.951 nan 8.150 nan 0.000 0.489 422 R N 0.254 120.695 120.500 -0.098 0.000 2.117 422 R HA -0.190 4.142 4.340 -0.014 0.000 0.243 422 R C 1.037 177.314 176.300 -0.038 0.000 1.143 422 R CA 2.271 58.257 56.100 -0.191 0.000 0.968 422 R CB -0.095 29.957 30.300 -0.412 0.000 0.863 422 R HN 0.901 nan 8.270 nan 0.000 0.444 423 E N 0.080 120.271 120.200 -0.015 0.000 2.418 423 E HA -0.107 4.234 4.350 -0.014 0.000 0.197 423 E C 0.853 177.487 176.600 0.057 0.000 1.026 423 E CA 0.872 57.287 56.400 0.024 0.000 0.862 423 E CB 0.095 29.797 29.700 0.003 0.000 0.799 423 E HN 0.373 nan 8.360 nan 0.000 0.518 424 D N 0.174 120.624 120.400 0.084 0.000 2.347 424 D HA -0.005 4.626 4.640 -0.014 0.000 0.213 424 D C -0.126 176.296 176.300 0.204 0.000 0.985 424 D CA 0.426 54.486 54.000 0.100 0.000 0.879 424 D CB 0.542 41.423 40.800 0.135 0.000 0.919 424 D HN 0.015 nan 8.370 nan 0.000 0.526 425 V N 1.608 121.680 119.914 0.265 0.000 2.409 425 V HA 0.289 4.400 4.120 -0.014 0.000 0.291 425 V C 0.084 176.341 176.094 0.273 0.000 1.020 425 V CA -0.783 61.704 62.300 0.312 0.000 0.848 425 V CB 2.384 34.467 31.823 0.433 0.000 0.990 425 V HN -0.272 nan 8.190 nan 0.000 0.430 426 V N 6.216 126.216 119.914 0.142 0.000 2.417 426 V HA 0.470 4.581 4.120 -0.014 0.000 0.291 426 V C -0.068 176.025 176.094 -0.002 0.000 1.024 426 V CA -0.564 61.785 62.300 0.082 0.000 0.861 426 V CB 1.770 33.622 31.823 0.048 0.000 0.985 426 V HN 0.648 nan 8.190 nan 0.000 0.436 427 L N 4.471 125.648 121.223 -0.076 0.000 2.326 427 L HA 0.499 4.831 4.340 -0.014 0.000 0.278 427 L C 0.731 177.553 176.870 -0.081 0.000 1.092 427 L CA -0.327 54.413 54.840 -0.168 0.000 0.810 427 L CB 0.872 42.684 42.059 -0.413 0.000 1.153 427 L HN 0.609 nan 8.230 nan 0.000 0.439 428 N N 1.980 120.658 118.700 -0.037 0.000 2.460 428 N HA 0.121 4.853 4.740 -0.014 0.000 0.193 428 N C -0.114 175.406 175.510 0.017 0.000 1.080 428 N CA 0.138 53.184 53.050 -0.006 0.000 0.869 428 N CB 0.770 39.259 38.487 0.003 0.000 1.201 428 N HN 0.637 nan 8.380 nan 0.000 0.457 429 R N -0.731 119.801 120.500 0.052 0.000 2.765 429 R HA 0.314 4.646 4.340 -0.014 0.000 0.277 429 R C -1.575 174.830 176.300 0.176 0.000 1.028 429 R CA -0.646 55.507 56.100 0.088 0.000 0.860 429 R CB 0.190 30.518 30.300 0.048 0.000 1.270 429 R HN -0.195 nan 8.270 nan 0.000 0.484 430 I N 2.247 122.905 120.570 0.148 0.000 2.618 430 I HA -0.037 4.125 4.170 -0.014 0.000 0.284 430 I C 1.055 177.154 176.117 -0.031 0.000 1.146 430 I CA -0.299 61.015 61.300 0.023 0.000 1.425 430 I CB 0.818 38.801 38.000 -0.028 0.000 1.383 430 I HN 0.512 nan 8.210 nan 0.000 0.562 431 L N 5.789 126.957 121.223 -0.092 0.000 2.168 431 L HA 0.444 4.776 4.340 -0.014 0.000 0.203 431 L C 0.853 177.678 176.870 -0.075 0.000 1.078 431 L CA 1.294 56.098 54.840 -0.060 0.000 0.780 431 L CB -0.354 41.677 42.059 -0.047 0.000 0.939 431 L HN 0.812 nan 8.230 nan 0.000 0.451 432 G N -1.378 107.341 108.800 -0.136 0.000 2.317 432 G HA2 0.248 4.200 3.960 -0.014 0.000 0.293 432 G HA3 0.248 4.200 3.960 -0.014 0.000 0.293 432 G C -1.751 173.059 174.900 -0.149 0.000 1.287 432 G CA -0.759 44.276 45.100 -0.108 0.000 0.850 432 G HN -0.093 nan 8.290 nan 0.000 0.515 433 E N 0.259 120.399 120.200 -0.099 0.000 2.145 433 E HA 0.559 4.901 4.350 -0.014 0.000 0.270 433 E C 0.372 176.944 176.600 -0.047 0.000 0.906 433 E CA -0.419 55.925 56.400 -0.094 0.000 0.761 433 E CB 1.939 31.586 29.700 -0.087 0.000 1.116 433 E HN 0.793 nan 8.360 nan 0.000 0.408 434 G N 0.945 109.734 108.800 -0.019 0.000 2.568 434 G HA2 0.188 4.139 3.960 -0.014 0.000 0.293 434 G HA3 0.188 4.139 3.960 -0.014 0.000 0.293 434 G C 0.284 175.191 174.900 0.011 0.000 1.347 434 G CA -0.669 44.454 45.100 0.038 0.000 1.039 434 G HN 0.485 nan 8.290 nan 0.000 0.523 435 F N -0.608 119.239 119.950 -0.172 0.000 2.154 435 F HA -0.074 4.445 4.527 -0.014 0.000 0.301 435 F C 1.966 177.493 175.800 -0.454 0.000 1.087 435 F CA 1.775 59.546 58.000 -0.382 0.000 1.274 435 F CB -0.032 38.605 39.000 -0.605 0.000 1.009 435 F HN 0.269 nan 8.300 nan 0.000 0.485 436 F N -0.607 119.376 119.950 0.054 0.000 2.656 436 F HA 0.394 4.912 4.527 -0.014 0.000 0.291 436 F C 1.095 176.778 175.800 -0.195 0.000 1.122 436 F CA 0.391 58.328 58.000 -0.106 0.000 1.427 436 F CB 0.103 39.100 39.000 -0.004 0.000 1.125 436 F HN -0.018 nan 8.300 nan 0.000 0.583 437 G N -0.813 107.997 108.800 0.016 0.000 2.466 437 G HA2 0.435 4.387 3.960 -0.014 0.000 0.291 437 G HA3 0.435 4.387 3.960 -0.014 0.000 0.291 437 G C -1.219 173.641 174.900 -0.066 0.000 1.460 437 G CA -0.824 44.248 45.100 -0.047 0.000 0.791 437 G HN -0.194 nan 8.290 nan 0.000 0.505 438 E N -1.748 118.362 120.200 -0.150 0.000 2.346 438 E HA -0.126 4.216 4.350 -0.014 0.000 0.200 438 E C -0.318 176.070 176.600 -0.353 0.000 1.331 438 E CA 0.787 57.041 56.400 -0.244 0.000 0.668 438 E CB -1.399 28.274 29.700 -0.045 0.000 1.157 438 E HN 0.980 nan 8.360 nan 0.000 0.393 439 V N 2.603 122.231 119.914 -0.478 0.000 2.495 439 V HA 0.622 4.734 4.120 -0.014 0.000 0.298 439 V C -0.051 175.708 176.094 -0.557 0.000 1.031 439 V CA -0.628 61.458 62.300 -0.358 0.000 0.871 439 V CB 1.163 32.914 31.823 -0.120 0.000 0.988 439 V HN 0.310 nan 8.190 nan 0.000 0.432 440 Y N 1.255 121.489 120.300 -0.109 0.000 2.562 440 Y HA 0.560 5.100 4.550 -0.016 0.000 0.343 440 Y C 0.217 176.053 175.900 -0.108 0.000 1.025 440 Y CA -0.966 57.059 58.100 -0.125 0.000 1.082 440 Y CB 1.612 39.949 38.460 -0.206 0.000 1.264 440 Y HN 0.568 nan 8.280 nan 0.000 0.478 441 E N 0.605 120.858 120.200 0.089 0.000 2.197 441 E HA 0.610 4.951 4.350 -0.014 0.000 0.281 441 E C -0.529 176.080 176.600 0.015 0.000 0.995 441 E CA -0.377 56.042 56.400 0.033 0.000 0.808 441 E CB 1.014 30.729 29.700 0.025 0.000 1.093 441 E HN 0.885 nan 8.360 nan 0.000 0.394 442 G N 1.547 110.344 108.800 -0.005 0.000 2.766 442 G HA2 0.518 4.470 3.960 -0.014 0.000 0.288 442 G HA3 0.518 4.470 3.960 -0.014 0.000 0.288 442 G C -1.409 173.501 174.900 0.017 0.000 1.408 442 G CA -0.490 44.601 45.100 -0.014 0.000 0.852 442 G HN 0.403 nan 8.290 nan 0.000 0.487 443 V N 0.568 120.503 119.914 0.035 0.000 2.444 443 V HA 0.400 4.512 4.120 -0.014 0.000 0.294 443 V C -1.221 174.939 176.094 0.112 0.000 1.022 443 V CA -0.745 61.586 62.300 0.052 0.000 0.850 443 V CB 1.277 33.110 31.823 0.017 0.000 0.992 443 V HN 0.710 nan 8.190 nan 0.000 0.426 444 Y N 3.781 124.081 120.300 -0.000 0.000 2.320 444 Y HA 0.589 5.133 4.550 -0.010 0.000 0.334 444 Y C 0.349 176.242 175.900 -0.011 0.000 1.055 444 Y CA -0.383 57.719 58.100 0.004 0.000 1.143 444 Y CB 1.474 39.937 38.460 0.004 0.000 1.193 444 Y HN 0.639 nan 8.280 nan 0.000 0.477 445 T N 7.172 121.386 114.554 -0.568 0.000 2.743 445 T HA 0.177 4.518 4.350 -0.014 0.000 0.292 445 T C -0.042 174.068 174.700 -0.983 0.000 0.972 445 T CA -0.773 60.965 62.100 -0.602 0.000 0.967 445 T CB 0.169 68.877 68.868 -0.266 0.000 0.926 445 T HN 0.657 nan 8.240 nan 0.000 0.459 446 N N 1.222 119.430 118.700 -0.820 0.000 2.340 446 N HA -0.037 4.694 4.740 -0.014 0.000 0.236 446 N C 1.159 176.516 175.510 -0.255 0.000 1.296 446 N CA -0.019 52.719 53.050 -0.519 0.000 0.896 446 N CB 0.489 38.850 38.487 -0.209 0.000 1.127 446 N HN 0.565 nan 8.380 nan 0.000 0.442 447 H N 0.972 120.008 119.070 -0.058 0.000 2.491 447 H HA 0.016 4.561 4.556 -0.019 0.000 0.290 447 H C 0.889 176.199 175.328 -0.029 0.000 1.050 447 H CA 0.976 57.012 56.048 -0.020 0.000 1.309 447 H CB 0.559 30.334 29.762 0.022 0.000 1.392 447 H HN 0.397 nan 8.280 nan 0.000 0.554 448 K N -0.687 119.758 120.400 0.075 0.000 2.400 448 K HA 0.104 4.415 4.320 -0.014 0.000 0.194 448 K C 1.369 177.966 176.600 -0.006 0.000 1.033 448 K CA 0.730 57.037 56.287 0.033 0.000 1.021 448 K CB 0.580 33.097 32.500 0.028 0.000 0.808 448 K HN 0.430 nan 8.250 nan 0.000 0.505 449 G N 1.529 110.301 108.800 -0.046 0.000 2.179 449 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.220 449 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.220 449 G C -0.522 174.325 174.900 -0.089 0.000 0.990 449 G CA -0.247 44.813 45.100 -0.067 0.000 0.646 449 G HN 0.342 nan 8.290 nan 0.000 0.517 450 E N 1.325 121.469 120.200 -0.094 0.000 2.376 450 E HA 0.432 4.774 4.350 -0.014 0.000 0.266 450 E C 0.371 176.886 176.600 -0.141 0.000 1.009 450 E CA 0.260 56.608 56.400 -0.086 0.000 0.902 450 E CB 0.615 30.285 29.700 -0.050 0.000 0.972 450 E HN 0.316 nan 8.360 nan 0.000 0.439 451 K N 3.414 123.757 120.400 -0.095 0.000 2.285 451 K HA 0.306 4.617 4.320 -0.014 0.000 0.286 451 K C -0.362 176.211 176.600 -0.045 0.000 1.072 451 K CA -0.103 56.132 56.287 -0.088 0.000 0.913 451 K CB 0.474 32.942 32.500 -0.053 0.000 1.067 451 K HN 0.419 nan 8.250 nan 0.000 0.479 452 I N 3.107 123.663 120.570 -0.024 0.000 2.404 452 I HA 0.149 4.311 4.170 -0.014 0.000 0.293 452 I C -0.105 176.044 176.117 0.053 0.000 0.992 452 I CA -1.117 60.206 61.300 0.040 0.000 1.149 452 I CB 1.408 39.483 38.000 0.126 0.000 1.315 452 I HN 0.451 nan 8.210 nan 0.000 0.446 453 N N 6.162 124.872 118.700 0.016 0.000 2.513 453 N HA 0.362 5.094 4.740 -0.014 0.000 0.268 453 N C -0.484 175.019 175.510 -0.012 0.000 1.180 453 N CA -0.141 52.911 53.050 0.003 0.000 0.948 453 N CB 1.712 40.190 38.487 -0.014 0.000 1.083 453 N HN 0.452 nan 8.380 nan 0.000 0.455 454 V N -2.195 117.719 119.914 -0.001 0.000 3.114 454 V HA 0.914 5.025 4.120 -0.014 0.000 0.308 454 V C -0.554 175.530 176.094 -0.017 0.000 1.168 454 V CA -1.324 60.967 62.300 -0.016 0.000 1.015 454 V CB 1.542 33.375 31.823 0.017 0.000 1.050 454 V HN 0.680 nan 8.190 nan 0.000 0.433 455 A N 2.038 124.845 122.820 -0.021 0.000 2.305 455 A HA 0.857 5.168 4.320 -0.014 0.000 0.322 455 A C -0.549 177.033 177.584 -0.003 0.000 1.187 455 A CA -0.662 51.373 52.037 -0.004 0.000 0.825 455 A CB 1.394 20.401 19.000 0.011 0.000 1.164 455 A HN 1.487 nan 8.150 nan 0.000 0.498 456 V N 3.862 123.768 119.914 -0.013 0.000 2.376 456 V HA 0.254 4.365 4.120 -0.014 0.000 0.287 456 V C -0.180 175.926 176.094 0.020 0.000 1.015 456 V CA -0.585 61.690 62.300 -0.042 0.000 0.834 456 V CB 1.148 32.818 31.823 -0.256 0.000 1.001 456 V HN 0.917 nan 8.190 nan 0.000 0.428 457 K N 3.060 123.524 120.400 0.107 0.000 2.172 457 K HA 0.697 5.009 4.320 -0.014 0.000 0.276 457 K C 0.216 177.013 176.600 0.329 0.000 1.013 457 K CA -0.425 55.987 56.287 0.210 0.000 0.913 457 K CB 1.650 34.325 32.500 0.291 0.000 1.055 457 K HN 0.796 nan 8.250 nan 0.000 0.461 458 T N -2.010 112.685 114.554 0.234 0.000 2.907 458 T HA 0.446 4.788 4.350 -0.014 0.000 0.290 458 T C -0.844 173.709 174.700 -0.246 0.000 1.066 458 T CA -0.858 61.332 62.100 0.149 0.000 1.012 458 T CB 1.508 70.492 68.868 0.194 0.000 1.184 458 T HN 0.658 nan 8.240 nan 0.000 0.522 459 C N 2.357 121.353 119.300 -0.507 0.000 2.408 459 C HA 0.592 5.043 4.460 -0.014 0.000 0.321 459 C C -0.099 174.726 174.990 -0.276 0.000 1.245 459 C CA -0.880 57.712 59.018 -0.710 0.000 1.523 459 C CB 0.325 27.276 27.740 -1.315 0.000 2.178 459 C HN 0.927 nan 8.230 nan 0.000 0.488 460 K N 4.299 124.596 120.400 -0.172 0.000 2.437 460 K HA -0.081 4.230 4.320 -0.014 0.000 0.277 460 K C 1.050 177.603 176.600 -0.078 0.000 1.073 460 K CA 0.336 56.571 56.287 -0.088 0.000 1.105 460 K CB 0.418 32.874 32.500 -0.073 0.000 0.881 460 K HN 0.743 nan 8.250 nan 0.000 0.475 461 K N 2.204 122.578 120.400 -0.043 0.000 2.280 461 K HA -0.141 4.171 4.320 -0.014 0.000 0.202 461 K C 0.222 176.806 176.600 -0.028 0.000 1.047 461 K CA 1.450 57.719 56.287 -0.031 0.000 0.942 461 K CB 0.255 32.750 32.500 -0.009 0.000 0.739 461 K HN 0.539 nan 8.250 nan 0.000 0.457 462 D N 0.983 121.366 120.400 -0.028 0.000 3.057 462 D HA 0.036 4.667 4.640 -0.014 0.000 0.246 462 D C -0.013 176.268 176.300 -0.032 0.000 1.238 462 D CA -0.371 53.614 54.000 -0.025 0.000 0.949 462 D CB -0.734 40.054 40.800 -0.021 0.000 1.086 462 D HN 0.223 nan 8.370 nan 0.000 0.487 463 C N -0.951 118.330 119.300 -0.033 0.000 3.241 463 C HA 0.772 5.224 4.460 -0.014 0.000 0.312 463 C C 0.378 175.358 174.990 -0.016 0.000 1.350 463 C CA -0.783 58.217 59.018 -0.030 0.000 1.415 463 C CB 1.274 28.990 27.740 -0.040 0.000 1.770 463 C HN 0.379 nan 8.230 nan 0.000 0.466 464 T N 1.499 116.051 114.554 -0.002 0.000 2.930 464 T HA 0.334 4.675 4.350 -0.014 0.000 0.306 464 T C 1.347 176.055 174.700 0.013 0.000 1.045 464 T CA 0.220 62.325 62.100 0.009 0.000 1.134 464 T CB 0.349 69.229 68.868 0.022 0.000 0.961 464 T HN 1.063 nan 8.240 nan 0.000 0.545 465 L N 2.084 123.313 121.223 0.010 0.000 2.336 465 L HA -0.289 4.043 4.340 -0.014 0.000 0.235 465 L C 2.269 179.152 176.870 0.023 0.000 1.136 465 L CA 2.586 57.434 54.840 0.013 0.000 0.857 465 L CB -1.925 40.143 42.059 0.014 0.000 0.952 465 L HN 0.889 nan 8.230 nan 0.000 0.449 466 D N -1.376 119.047 120.400 0.039 0.000 2.123 466 D HA -0.126 4.505 4.640 -0.014 0.000 0.200 466 D C 2.007 178.359 176.300 0.086 0.000 0.976 466 D CA 1.251 55.287 54.000 0.060 0.000 0.831 466 D CB -0.155 40.689 40.800 0.073 0.000 0.974 466 D HN 0.415 nan 8.370 nan 0.000 0.469 467 N N -0.420 118.343 118.700 0.105 0.000 2.166 467 N HA -0.148 4.583 4.740 -0.014 0.000 0.186 467 N C 1.642 177.165 175.510 0.021 0.000 1.019 467 N CA 0.720 53.868 53.050 0.163 0.000 0.856 467 N CB 0.102 38.702 38.487 0.188 0.000 0.993 467 N HN 0.121 nan 8.380 nan 0.000 0.426 468 K N 1.348 121.743 120.400 -0.007 0.000 2.009 468 K HA -0.178 4.133 4.320 -0.014 0.000 0.210 468 K C 1.978 178.571 176.600 -0.012 0.000 1.049 468 K CA 1.108 57.382 56.287 -0.021 0.000 0.929 468 K CB -0.164 32.330 32.500 -0.009 0.000 0.714 468 K HN 0.143 nan 8.250 nan 0.000 0.440 469 E N 1.525 121.719 120.200 -0.010 0.000 2.095 469 E HA -0.325 4.017 4.350 -0.014 0.000 0.212 469 E C 1.743 178.304 176.600 -0.066 0.000 1.044 469 E CA 2.036 58.425 56.400 -0.019 0.000 0.857 469 E CB -0.036 29.671 29.700 0.010 0.000 0.764 469 E HN 0.221 nan 8.360 nan 0.000 0.462 470 K N -0.653 119.707 120.400 -0.066 0.000 2.097 470 K HA -0.136 4.175 4.320 -0.014 0.000 0.206 470 K C 2.166 178.457 176.600 -0.515 0.000 1.049 470 K CA 1.368 57.569 56.287 -0.144 0.000 0.933 470 K CB -0.404 32.131 32.500 0.059 0.000 0.717 470 K HN 0.166 nan 8.250 nan 0.000 0.442 471 F N 1.311 120.687 119.950 -0.955 0.000 2.134 471 F HA -0.179 4.345 4.527 -0.005 0.000 0.299 471 F C 1.937 177.393 175.800 -0.573 0.000 1.097 471 F CA 1.326 58.543 58.000 -1.305 0.000 1.264 471 F CB -0.000 38.253 39.000 -1.245 0.000 1.001 471 F HN -0.082 nan 8.300 nan 0.000 0.479 472 M N -0.236 119.128 119.600 -0.394 0.000 2.254 472 M HA -0.124 4.347 4.480 -0.014 0.000 0.265 472 M C 2.308 178.449 176.300 -0.265 0.000 1.066 472 M CA 1.158 56.257 55.300 -0.335 0.000 1.123 472 M CB -1.344 31.175 32.600 -0.136 0.000 1.388 472 M HN 0.126 nan 8.290 nan 0.000 0.425 473 S N 1.037 116.611 115.700 -0.210 0.000 2.382 473 S HA -0.191 4.270 4.470 -0.014 0.000 0.228 473 S C 1.717 176.231 174.600 -0.142 0.000 1.027 473 S CA 1.740 59.863 58.200 -0.128 0.000 0.991 473 S CB -0.352 62.821 63.200 -0.045 0.000 0.823 473 S HN 0.657 nan 8.310 nan 0.000 0.469 474 E N 1.910 121.986 120.200 -0.207 0.000 2.072 474 E HA -0.055 4.286 4.350 -0.014 0.000 0.191 474 E C 2.068 178.571 176.600 -0.162 0.000 0.985 474 E CA 1.042 57.362 56.400 -0.133 0.000 0.801 474 E CB -0.439 29.200 29.700 -0.102 0.000 0.750 474 E HN 0.414 nan 8.360 nan 0.000 0.452 475 A N 1.260 123.910 122.820 -0.282 0.000 1.902 475 A HA -0.106 4.205 4.320 -0.014 0.000 0.217 475 A C 2.499 180.001 177.584 -0.137 0.000 1.181 475 A CA 1.556 53.447 52.037 -0.243 0.000 0.623 475 A CB -0.776 18.002 19.000 -0.370 0.000 0.818 475 A HN 0.222 nan 8.150 nan 0.000 0.443 476 V N 0.351 120.187 119.914 -0.131 0.000 2.427 476 V HA -0.251 3.860 4.120 -0.014 0.000 0.248 476 V C 2.404 178.468 176.094 -0.050 0.000 1.051 476 V CA 1.901 64.153 62.300 -0.080 0.000 1.048 476 V CB -0.691 31.087 31.823 -0.076 0.000 0.666 476 V HN 0.571 nan 8.190 nan 0.000 0.456 477 I N -0.656 119.871 120.570 -0.071 0.000 2.179 477 I HA -0.248 3.913 4.170 -0.014 0.000 0.242 477 I C 2.552 178.694 176.117 0.042 0.000 1.088 477 I CA 1.412 62.681 61.300 -0.050 0.000 1.357 477 I CB -0.433 37.453 38.000 -0.191 0.000 1.051 477 I HN 0.252 nan 8.210 nan 0.000 0.409 478 M N 0.561 120.190 119.600 0.048 0.000 2.175 478 M HA -0.180 4.292 4.480 -0.014 0.000 0.264 478 M C 2.257 178.600 176.300 0.071 0.000 1.063 478 M CA 1.527 56.891 55.300 0.107 0.000 1.119 478 M CB -1.247 31.414 32.600 0.102 0.000 1.377 478 M HN 0.226 nan 8.290 nan 0.000 0.415 479 K N 0.748 121.163 120.400 0.025 0.000 2.032 479 K HA -0.195 4.117 4.320 -0.014 0.000 0.209 479 K C 1.411 178.032 176.600 0.035 0.000 1.048 479 K CA 1.956 58.251 56.287 0.014 0.000 0.927 479 K CB -0.059 32.432 32.500 -0.014 0.000 0.712 479 K HN 0.375 nan 8.250 nan 0.000 0.441 480 N N -0.007 118.721 118.700 0.047 0.000 2.424 480 N HA 0.067 4.799 4.740 -0.014 0.000 0.178 480 N C 1.586 177.165 175.510 0.116 0.000 1.060 480 N CA 0.062 53.151 53.050 0.064 0.000 0.901 480 N CB 0.214 38.732 38.487 0.052 0.000 0.979 480 N HN 0.083 nan 8.380 nan 0.000 0.451 481 L N 0.475 121.792 121.223 0.157 0.000 2.012 481 L HA -0.146 4.185 4.340 -0.014 0.000 0.210 481 L C 0.358 177.316 176.870 0.148 0.000 1.073 481 L CA 0.837 55.825 54.840 0.247 0.000 0.748 481 L CB -0.520 41.706 42.059 0.278 0.000 0.891 481 L HN 0.212 nan 8.230 nan 0.000 0.431 482 D N -0.152 120.303 120.400 0.092 0.000 2.755 482 D HA -0.270 4.362 4.640 -0.014 0.000 0.227 482 D C -0.105 176.174 176.300 -0.034 0.000 1.211 482 D CA 0.630 54.645 54.000 0.024 0.000 0.663 482 D CB -0.819 39.980 40.800 -0.002 0.000 0.983 482 D HN 0.327 nan 8.370 nan 0.000 0.407 483 H N 0.291 119.303 119.070 -0.098 0.000 2.495 483 H HA 0.303 4.849 4.556 -0.016 0.000 0.348 483 H C -1.764 173.448 175.328 -0.194 0.000 1.113 483 H CA -1.659 54.285 56.048 -0.174 0.000 1.195 483 H CB 2.065 31.746 29.762 -0.135 0.000 1.521 483 H HN -0.017 nan 8.280 nan 0.000 0.509 484 P HA -0.097 nan 4.420 nan 0.000 0.228 484 P C 0.237 177.211 177.300 -0.542 0.000 1.151 484 P CA 1.155 63.952 63.100 -0.505 0.000 0.770 484 P CB 0.426 31.693 31.700 -0.721 0.000 0.786 485 H N -1.057 118.146 119.070 0.222 0.000 2.510 485 H HA 0.419 4.975 4.556 0.001 0.000 0.266 485 H C 0.443 175.777 175.328 0.010 0.000 1.146 485 H CA -0.420 55.678 56.048 0.085 0.000 0.993 485 H CB 0.411 30.215 29.762 0.071 0.000 1.727 485 H HN 0.198 nan 8.280 nan 0.000 0.590 486 I N 1.475 122.103 120.570 0.096 0.000 2.545 486 I HA 0.155 4.317 4.170 -0.014 0.000 0.292 486 I C 0.557 176.703 176.117 0.048 0.000 1.040 486 I CA -1.470 59.848 61.300 0.031 0.000 1.068 486 I CB 2.815 40.844 38.000 0.048 0.000 1.251 486 I HN -0.151 nan 8.210 nan 0.000 0.424 487 V N 2.688 122.629 119.914 0.045 0.000 2.720 487 V HA 0.040 4.151 4.120 -0.014 0.000 0.307 487 V C 0.229 176.438 176.094 0.191 0.000 1.071 487 V CA -0.186 62.201 62.300 0.146 0.000 1.199 487 V CB 0.199 32.148 31.823 0.209 0.000 0.900 487 V HN 0.876 nan 8.190 nan 0.000 0.494 488 K N 4.317 124.872 120.400 0.258 0.000 2.201 488 K HA 0.517 4.828 4.320 -0.014 0.000 0.278 488 K C -0.603 176.055 176.600 0.096 0.000 1.027 488 K CA -0.814 55.564 56.287 0.151 0.000 0.909 488 K CB 1.405 33.991 32.500 0.143 0.000 1.062 488 K HN 0.901 nan 8.250 nan 0.000 0.465 489 L N 6.168 127.427 121.223 0.060 0.000 2.290 489 L HA 0.219 4.551 4.340 -0.014 0.000 0.284 489 L C 0.702 177.559 176.870 -0.020 0.000 1.078 489 L CA -0.157 54.692 54.840 0.015 0.000 0.815 489 L CB 0.676 42.740 42.059 0.008 0.000 1.162 489 L HN 0.839 nan 8.230 nan 0.000 0.435 490 I N 3.808 124.340 120.570 -0.064 0.000 2.585 490 I HA 0.245 4.406 4.170 -0.014 0.000 0.254 490 I C 1.064 177.077 176.117 -0.173 0.000 1.129 490 I CA 0.688 61.911 61.300 -0.129 0.000 1.455 490 I CB 0.118 38.001 38.000 -0.195 0.000 1.111 490 I HN 0.767 nan 8.210 nan 0.000 0.433 491 G N 0.531 109.243 108.800 -0.146 0.000 2.441 491 G HA2 0.571 4.522 3.960 -0.014 0.000 0.294 491 G HA3 0.571 4.522 3.960 -0.014 0.000 0.294 491 G C -1.728 173.133 174.900 -0.065 0.000 1.393 491 G CA -0.536 44.492 45.100 -0.119 0.000 0.796 491 G HN -0.063 nan 8.290 nan 0.000 0.494 492 I N 0.304 120.848 120.570 -0.044 0.000 2.512 492 I HA 0.401 4.563 4.170 -0.014 0.000 0.287 492 I C -0.721 175.393 176.117 -0.004 0.000 1.069 492 I CA -0.531 60.759 61.300 -0.017 0.000 1.056 492 I CB 2.336 40.309 38.000 -0.045 0.000 1.229 492 I HN 0.274 nan 8.210 nan 0.000 0.429 493 I N 5.967 126.555 120.570 0.031 0.000 2.306 493 I HA 0.210 4.371 4.170 -0.014 0.000 0.288 493 I C 0.715 176.825 176.117 -0.012 0.000 1.036 493 I CA -0.148 61.139 61.300 -0.021 0.000 1.221 493 I CB 1.168 39.111 38.000 -0.095 0.000 1.385 493 I HN 0.633 nan 8.210 nan 0.000 0.472 494 E N 3.477 123.662 120.200 -0.024 0.000 2.046 494 E HA -0.120 4.222 4.350 -0.014 0.000 0.190 494 E C 0.063 176.651 176.600 -0.020 0.000 0.982 494 E CA 0.774 57.168 56.400 -0.009 0.000 0.800 494 E CB -0.044 29.646 29.700 -0.016 0.000 0.756 494 E HN 0.595 nan 8.360 nan 0.000 0.449 495 E N 1.307 121.474 120.200 -0.055 0.000 2.436 495 E HA -0.032 4.310 4.350 -0.014 0.000 0.262 495 E C 0.344 176.897 176.600 -0.079 0.000 1.063 495 E CA 0.149 56.509 56.400 -0.066 0.000 0.944 495 E CB 0.267 29.918 29.700 -0.082 0.000 0.950 495 E HN 0.053 nan 8.360 nan 0.000 0.444 496 E N 0.582 120.746 120.200 -0.060 0.000 2.478 496 E HA 0.001 4.342 4.350 -0.014 0.000 0.198 496 E C -1.638 174.949 176.600 -0.022 0.000 1.046 496 E CA 0.093 56.474 56.400 -0.031 0.000 0.870 496 E CB -0.679 29.006 29.700 -0.024 0.000 0.818 496 E HN 0.394 nan 8.360 nan 0.000 0.527 497 P HA 0.131 nan 4.420 nan 0.000 0.251 497 P C -0.965 176.339 177.300 0.006 0.000 1.718 497 P CA -0.172 62.933 63.100 0.007 0.000 1.119 497 P CB 0.721 32.425 31.700 0.006 0.000 1.762 498 T N 3.324 117.948 114.554 0.117 0.000 2.817 498 T HA 0.099 4.440 4.350 -0.014 0.000 0.295 498 T C -0.403 174.614 174.700 0.527 0.000 0.958 498 T CA 0.309 62.544 62.100 0.224 0.000 1.157 498 T CB 0.070 69.103 68.868 0.275 0.000 0.898 498 T HN 0.230 nan 8.240 nan 0.000 0.536 499 W N 4.108 125.487 121.300 0.132 0.000 2.417 499 W HA 0.459 5.107 4.660 -0.020 0.000 0.315 499 W C -0.665 175.908 176.519 0.090 0.000 1.045 499 W CA -1.717 55.709 57.345 0.135 0.000 1.221 499 W CB 0.319 29.822 29.460 0.071 0.000 1.309 499 W HN 0.356 nan 8.180 nan 0.000 0.453 500 I N 5.582 126.328 120.570 0.294 0.000 2.304 500 I HA 0.251 4.412 4.170 -0.014 0.000 0.291 500 I C 0.023 176.191 176.117 0.086 0.000 1.018 500 I CA -1.450 59.904 61.300 0.091 0.000 1.260 500 I CB 0.190 38.146 38.000 -0.073 0.000 1.390 500 I HN 0.221 nan 8.210 nan 0.000 0.475 501 I N 7.105 127.701 120.570 0.043 0.000 2.307 501 I HA 0.298 4.460 4.170 -0.014 0.000 0.289 501 I C 0.047 176.146 176.117 -0.031 0.000 1.021 501 I CA -0.093 61.208 61.300 0.003 0.000 1.224 501 I CB 0.678 38.655 38.000 -0.038 0.000 1.376 501 I HN 0.331 nan 8.210 nan 0.000 0.470 502 M N 4.906 124.497 119.600 -0.015 0.000 2.508 502 M HA 0.373 4.845 4.480 -0.014 0.000 0.327 502 M C -0.064 176.200 176.300 -0.059 0.000 1.160 502 M CA -0.706 54.587 55.300 -0.012 0.000 0.980 502 M CB 1.499 34.117 32.600 0.030 0.000 1.693 502 M HN 0.469 nan 8.290 nan 0.000 0.452 503 E N 1.556 121.697 120.200 -0.098 0.000 2.392 503 E HA 0.312 4.654 4.350 -0.014 0.000 0.264 503 E C -1.499 174.817 176.600 -0.473 0.000 1.024 503 E CA -0.196 56.042 56.400 -0.269 0.000 0.903 503 E CB 0.959 30.477 29.700 -0.303 0.000 0.963 503 E HN 0.561 nan 8.360 nan 0.000 0.432 504 L N 4.600 125.530 121.223 -0.490 0.000 2.334 504 L HA 0.387 4.718 4.340 -0.014 0.000 0.276 504 L C -1.556 174.990 176.870 -0.540 0.000 1.014 504 L CA -0.676 53.940 54.840 -0.373 0.000 0.815 504 L CB 0.802 42.779 42.059 -0.137 0.000 1.268 504 L HN 0.582 nan 8.230 nan 0.000 0.428 505 Y N 4.957 125.291 120.300 0.057 0.000 2.555 505 Y HA 0.362 4.896 4.550 -0.025 0.000 0.326 505 Y C -1.635 174.315 175.900 0.084 0.000 0.984 505 Y CA -1.908 56.237 58.100 0.075 0.000 1.298 505 Y CB 0.620 39.118 38.460 0.064 0.000 1.094 505 Y HN 0.511 nan 8.280 nan 0.000 0.500 506 P HA -0.201 nan 4.420 nan 0.000 0.222 506 P C 0.866 178.204 177.300 0.063 0.000 1.147 506 P CA 1.476 64.615 63.100 0.066 0.000 0.790 506 P CB 0.250 31.940 31.700 -0.016 0.000 0.780 507 Y N 0.529 120.907 120.300 0.130 0.000 2.403 507 Y HA 0.019 4.559 4.550 -0.016 0.000 0.291 507 Y C 2.059 178.051 175.900 0.152 0.000 1.143 507 Y CA 1.219 59.402 58.100 0.138 0.000 1.257 507 Y CB -0.804 37.687 38.460 0.053 0.000 0.984 507 Y HN 0.126 nan 8.280 nan 0.000 0.550 508 G N 0.370 109.333 108.800 0.271 0.000 2.553 508 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.242 508 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.242 508 G C -0.563 174.441 174.900 0.174 0.000 1.277 508 G CA -0.339 44.894 45.100 0.223 0.000 0.910 508 G HN 0.275 nan 8.290 nan 0.000 0.576 509 E N 0.028 120.338 120.200 0.184 0.000 2.373 509 E HA 0.331 4.672 4.350 -0.014 0.000 0.267 509 E C 1.439 178.079 176.600 0.066 0.000 1.032 509 E CA -0.359 56.090 56.400 0.082 0.000 0.889 509 E CB 1.290 31.003 29.700 0.022 0.000 0.984 509 E HN 0.504 nan 8.360 nan 0.000 0.425 510 L N 3.878 125.087 121.223 -0.023 0.000 2.042 510 L HA -0.134 4.198 4.340 -0.014 0.000 0.210 510 L C 1.952 178.874 176.870 0.087 0.000 1.076 510 L CA 2.533 57.367 54.840 -0.010 0.000 0.749 510 L CB -0.982 41.015 42.059 -0.105 0.000 0.893 510 L HN 0.767 nan 8.230 nan 0.000 0.432 511 G N -1.713 107.085 108.800 -0.003 0.000 2.459 511 G HA2 -0.321 3.630 3.960 -0.014 0.000 0.217 511 G HA3 -0.321 3.630 3.960 -0.014 0.000 0.217 511 G C 1.397 176.325 174.900 0.046 0.000 1.183 511 G CA 1.186 46.282 45.100 -0.005 0.000 0.776 511 G HN 0.649 nan 8.290 nan 0.000 0.552 512 H N -1.844 117.320 119.070 0.157 0.000 2.387 512 H HA -0.076 4.471 4.556 -0.014 0.000 0.299 512 H C 2.205 177.639 175.328 0.176 0.000 1.090 512 H CA 1.273 57.408 56.048 0.146 0.000 1.332 512 H CB -0.163 29.677 29.762 0.131 0.000 1.386 512 H HN 0.443 nan 8.280 nan 0.000 0.516 513 Y N 1.352 121.767 120.300 0.191 0.000 2.224 513 Y HA -0.194 4.350 4.550 -0.010 0.000 0.289 513 Y C 2.004 178.007 175.900 0.171 0.000 1.146 513 Y CA 1.168 59.369 58.100 0.169 0.000 1.182 513 Y CB -0.196 38.335 38.460 0.119 0.000 0.983 513 Y HN 0.078 nan 8.280 nan 0.000 0.524 514 L N -0.209 121.181 121.223 0.277 0.000 2.072 514 L HA -0.168 4.163 4.340 -0.014 0.000 0.205 514 L C 2.294 179.292 176.870 0.213 0.000 1.079 514 L CA 1.528 56.527 54.840 0.265 0.000 0.752 514 L CB -0.589 41.630 42.059 0.267 0.000 0.906 514 L HN 0.233 nan 8.230 nan 0.000 0.436 515 E N 0.285 120.588 120.200 0.173 0.000 2.033 515 E HA -0.262 4.079 4.350 -0.014 0.000 0.199 515 E C 2.296 178.919 176.600 0.037 0.000 1.011 515 E CA 1.414 57.882 56.400 0.114 0.000 0.815 515 E CB -0.186 29.599 29.700 0.141 0.000 0.755 515 E HN 0.385 nan 8.360 nan 0.000 0.451 516 R N 0.313 120.825 120.500 0.020 0.000 2.127 516 R HA -0.101 4.231 4.340 -0.014 0.000 0.238 516 R C 1.080 177.327 176.300 -0.089 0.000 1.134 516 R CA 1.395 57.474 56.100 -0.036 0.000 0.975 516 R CB -0.238 30.036 30.300 -0.043 0.000 0.865 516 R HN 0.202 nan 8.270 nan 0.000 0.447 517 N N -0.021 118.605 118.700 -0.124 0.000 2.187 517 N HA -0.007 4.724 4.740 -0.014 0.000 0.212 517 N C 0.982 176.461 175.510 -0.052 0.000 1.152 517 N CA -0.184 52.786 53.050 -0.135 0.000 0.872 517 N CB 0.545 38.847 38.487 -0.309 0.000 1.025 517 N HN 0.181 nan 8.380 nan 0.000 0.514 518 K N 1.041 121.393 120.400 -0.081 0.000 2.107 518 K HA -0.240 4.072 4.320 -0.014 0.000 0.211 518 K C 0.827 177.199 176.600 -0.380 0.000 1.049 518 K CA 1.858 57.926 56.287 -0.364 0.000 0.927 518 K CB -0.402 31.763 32.500 -0.558 0.000 0.714 518 K HN 0.211 nan 8.250 nan 0.000 0.452 519 N N 0.344 118.910 118.700 -0.222 0.000 2.459 519 N HA -0.076 4.655 4.740 -0.014 0.000 0.181 519 N C 1.079 176.534 175.510 -0.093 0.000 1.046 519 N CA 1.185 54.136 53.050 -0.165 0.000 0.904 519 N CB 0.174 38.589 38.487 -0.120 0.000 0.964 519 N HN 0.478 nan 8.380 nan 0.000 0.444 520 S N -0.654 115.014 115.700 -0.052 0.000 2.526 520 S HA 0.237 4.698 4.470 -0.014 0.000 0.220 520 S C 0.396 175.020 174.600 0.040 0.000 1.017 520 S CA -0.432 57.764 58.200 -0.007 0.000 0.930 520 S CB 0.248 63.447 63.200 -0.002 0.000 0.856 520 S HN 0.023 nan 8.310 nan 0.000 0.497 521 L N 2.571 123.851 121.223 0.095 0.000 2.397 521 L HA 0.398 4.730 4.340 -0.014 0.000 0.271 521 L C 0.214 177.179 176.870 0.158 0.000 1.148 521 L CA -0.303 54.636 54.840 0.165 0.000 0.825 521 L CB 0.566 42.809 42.059 0.307 0.000 1.117 521 L HN -0.001 nan 8.230 nan 0.000 0.456 522 K N 1.696 122.145 120.400 0.082 0.000 2.118 522 K HA 0.264 4.575 4.320 -0.014 0.000 0.254 522 K C 0.923 177.526 176.600 0.006 0.000 0.961 522 K CA -0.662 55.652 56.287 0.045 0.000 0.876 522 K CB 1.847 34.349 32.500 0.004 0.000 1.077 522 K HN 0.261 nan 8.250 nan 0.000 0.440 523 V N 1.389 121.300 119.914 -0.005 0.000 2.469 523 V HA -0.251 3.861 4.120 -0.014 0.000 0.251 523 V C 2.252 178.297 176.094 -0.082 0.000 1.064 523 V CA 1.471 63.737 62.300 -0.056 0.000 1.066 523 V CB -0.662 31.136 31.823 -0.042 0.000 0.667 523 V HN 0.590 nan 8.190 nan 0.000 0.461 524 L N 0.368 121.545 121.223 -0.077 0.000 2.012 524 L HA -0.193 4.138 4.340 -0.014 0.000 0.210 524 L C 2.491 179.324 176.870 -0.060 0.000 1.073 524 L CA 2.628 57.415 54.840 -0.088 0.000 0.748 524 L CB -0.965 41.014 42.059 -0.134 0.000 0.891 524 L HN 0.353 nan 8.230 nan 0.000 0.431 525 T N -0.028 114.441 114.554 -0.142 0.000 2.746 525 T HA -0.176 4.166 4.350 -0.014 0.000 0.267 525 T C 1.893 176.234 174.700 -0.599 0.000 1.039 525 T CA 1.898 63.786 62.100 -0.353 0.000 1.142 525 T CB -0.367 68.324 68.868 -0.295 0.000 0.866 525 T HN 0.343 nan 8.240 nan 0.000 0.444 526 L N 0.653 121.671 121.223 -0.343 0.000 2.093 526 L HA -0.038 4.293 4.340 -0.014 0.000 0.208 526 L C 2.636 179.425 176.870 -0.134 0.000 1.085 526 L CA 0.656 55.345 54.840 -0.251 0.000 0.755 526 L CB -0.840 41.066 42.059 -0.255 0.000 0.904 526 L HN 0.126 nan 8.230 nan 0.000 0.435 527 V N 0.211 120.077 119.914 -0.080 0.000 2.358 527 V HA -0.274 3.838 4.120 -0.014 0.000 0.246 527 V C 2.439 178.554 176.094 0.036 0.000 1.047 527 V CA 1.708 64.022 62.300 0.023 0.000 1.035 527 V CB -0.414 31.471 31.823 0.102 0.000 0.658 527 V HN 0.334 nan 8.190 nan 0.000 0.452 528 L N -0.491 120.732 121.223 0.000 0.000 2.012 528 L HA -0.192 4.140 4.340 -0.014 0.000 0.210 528 L C 2.428 179.256 176.870 -0.070 0.000 1.073 528 L CA 2.219 56.971 54.840 -0.147 0.000 0.748 528 L CB -0.863 41.113 42.059 -0.139 0.000 0.891 528 L HN 0.314 nan 8.230 nan 0.000 0.431 529 Y N 0.143 120.393 120.300 -0.084 0.000 2.128 529 Y HA -0.205 4.336 4.550 -0.014 0.000 0.284 529 Y C 2.898 178.758 175.900 -0.066 0.000 1.154 529 Y CA 1.135 59.172 58.100 -0.104 0.000 1.149 529 Y CB -1.536 36.879 38.460 -0.075 0.000 0.976 529 Y HN 0.264 nan 8.280 nan 0.000 0.505 530 S N 0.006 115.795 115.700 0.149 0.000 2.370 530 S HA -0.170 4.291 4.470 -0.014 0.000 0.226 530 S C 2.092 176.824 174.600 0.221 0.000 1.033 530 S CA 1.317 59.627 58.200 0.182 0.000 1.011 530 S CB -0.700 62.565 63.200 0.108 0.000 0.852 530 S HN 0.336 nan 8.310 nan 0.000 0.457 531 L N 1.903 123.166 121.223 0.068 0.000 2.056 531 L HA -0.072 4.259 4.340 -0.014 0.000 0.207 531 L C 2.218 179.022 176.870 -0.110 0.000 1.078 531 L CA 1.698 56.526 54.840 -0.021 0.000 0.749 531 L CB -0.956 41.027 42.059 -0.126 0.000 0.901 531 L HN 0.267 nan 8.230 nan 0.000 0.433 532 Q N -0.633 119.041 119.800 -0.211 0.000 2.030 532 Q HA -0.214 4.118 4.340 -0.014 0.000 0.204 532 Q C 2.133 177.976 176.000 -0.262 0.000 0.986 532 Q CA 1.788 57.304 55.803 -0.479 0.000 0.843 532 Q CB -0.231 28.023 28.738 -0.807 0.000 0.904 532 Q HN 0.460 nan 8.270 nan 0.000 0.420 533 I N 0.400 120.900 120.570 -0.117 0.000 2.226 533 I HA -0.288 3.874 4.170 -0.014 0.000 0.245 533 I C 2.549 178.531 176.117 -0.225 0.000 1.100 533 I CA 0.827 62.084 61.300 -0.072 0.000 1.374 533 I CB -1.422 36.647 38.000 0.114 0.000 1.057 533 I HN 0.399 nan 8.210 nan 0.000 0.413 534 C N 1.450 120.608 119.300 -0.236 0.000 2.413 534 C HA -0.189 4.263 4.460 -0.014 0.000 0.276 534 C C 2.924 177.712 174.990 -0.337 0.000 1.248 534 C CA 1.047 59.759 59.018 -0.510 0.000 1.742 534 C CB -0.822 26.739 27.740 -0.298 0.000 2.017 534 C HN 0.422 nan 8.230 nan 0.000 0.481 535 K N 0.493 120.791 120.400 -0.169 0.000 2.057 535 K HA -0.089 4.223 4.320 -0.014 0.000 0.207 535 K C 2.267 178.781 176.600 -0.142 0.000 1.049 535 K CA 1.559 57.814 56.287 -0.053 0.000 0.931 535 K CB -0.362 32.200 32.500 0.104 0.000 0.714 535 K HN 0.531 nan 8.250 nan 0.000 0.440 536 A N 1.133 123.779 122.820 -0.290 0.000 1.940 536 A HA -0.167 4.145 4.320 -0.014 0.000 0.219 536 A C 2.077 179.358 177.584 -0.504 0.000 1.176 536 A CA 1.431 53.084 52.037 -0.639 0.000 0.631 536 A CB -0.325 18.407 19.000 -0.446 0.000 0.814 536 A HN 0.142 nan 8.150 nan 0.000 0.446 537 M N -0.680 118.552 119.600 -0.613 0.000 2.254 537 M HA 0.010 4.481 4.480 -0.014 0.000 0.265 537 M C 2.435 178.257 176.300 -0.796 0.000 1.066 537 M CA 1.327 56.049 55.300 -0.965 0.000 1.123 537 M CB -1.431 30.079 32.600 -1.816 0.000 1.388 537 M HN 0.479 nan 8.290 nan 0.000 0.425 538 A N -0.976 121.575 122.820 -0.448 0.000 1.969 538 A HA -0.193 4.118 4.320 -0.014 0.000 0.218 538 A C 2.096 179.659 177.584 -0.036 0.000 1.169 538 A CA 1.071 53.040 52.037 -0.113 0.000 0.635 538 A CB -0.952 18.047 19.000 -0.001 0.000 0.810 538 A HN 0.465 nan 8.150 nan 0.000 0.445 539 Y N 0.653 120.851 120.300 -0.170 0.000 2.145 539 Y HA -0.143 4.408 4.550 0.001 0.000 0.286 539 Y C 1.923 177.775 175.900 -0.081 0.000 1.145 539 Y CA 1.663 59.707 58.100 -0.093 0.000 1.148 539 Y CB -0.382 38.024 38.460 -0.091 0.000 0.981 539 Y HN 0.215 nan 8.280 nan 0.000 0.507 540 L N 0.078 121.130 121.223 -0.285 0.000 2.083 540 L HA -0.210 4.121 4.340 -0.014 0.000 0.209 540 L C 2.548 179.313 176.870 -0.174 0.000 1.083 540 L CA 1.910 56.596 54.840 -0.256 0.000 0.752 540 L CB -0.628 41.333 42.059 -0.163 0.000 0.899 540 L HN 0.310 nan 8.230 nan 0.000 0.433 541 E N 0.365 120.490 120.200 -0.126 0.000 2.077 541 E HA -0.246 4.095 4.350 -0.014 0.000 0.193 541 E C 2.268 178.854 176.600 -0.023 0.000 0.989 541 E CA 1.568 57.973 56.400 0.008 0.000 0.800 541 E CB 0.066 29.859 29.700 0.155 0.000 0.746 541 E HN 0.501 nan 8.360 nan 0.000 0.452 542 S N 0.922 116.578 115.700 -0.075 0.000 2.400 542 S HA -0.177 4.285 4.470 -0.014 0.000 0.232 542 S C 1.919 176.461 174.600 -0.096 0.000 1.025 542 S CA 1.311 59.472 58.200 -0.064 0.000 0.993 542 S CB -0.736 62.442 63.200 -0.037 0.000 0.808 542 S HN 0.526 nan 8.310 nan 0.000 0.478 543 I N -2.004 118.462 120.570 -0.174 0.000 3.904 543 I HA 0.437 4.598 4.170 -0.014 0.000 0.333 543 I C 0.329 176.403 176.117 -0.071 0.000 1.361 543 I CA -0.290 60.928 61.300 -0.137 0.000 1.116 543 I CB -0.783 37.089 38.000 -0.214 0.000 1.028 543 I HN 0.127 nan 8.210 nan 0.000 0.398 544 N N 1.320 119.996 118.700 -0.039 0.000 2.725 544 N HA -0.241 4.491 4.740 -0.014 0.000 0.251 544 N C -0.705 174.815 175.510 0.017 0.000 1.031 544 N CA 0.694 53.747 53.050 0.005 0.000 0.720 544 N CB -1.503 36.989 38.487 0.008 0.000 0.930 544 N HN 0.700 nan 8.380 nan 0.000 0.543 545 C N 1.134 120.447 119.300 0.021 0.000 2.281 545 C HA 0.684 5.135 4.460 -0.014 0.000 0.323 545 C C 0.193 175.277 174.990 0.157 0.000 1.270 545 C CA -0.646 58.417 59.018 0.076 0.000 1.559 545 C CB 0.055 27.838 27.740 0.070 0.000 2.239 545 C HN 0.224 nan 8.230 nan 0.000 0.488 546 V N 7.526 127.545 119.914 0.174 0.000 2.432 546 V HA 0.227 4.339 4.120 -0.014 0.000 0.275 546 V C 1.178 177.409 176.094 0.228 0.000 1.043 546 V CA -0.053 62.358 62.300 0.186 0.000 0.925 546 V CB 1.013 32.931 31.823 0.159 0.000 0.985 546 V HN 0.989 nan 8.190 nan 0.000 0.466 547 H N 5.252 124.343 119.070 0.036 0.000 2.399 547 H HA 0.094 4.639 4.556 -0.017 0.000 0.300 547 H C 1.397 176.677 175.328 -0.080 0.000 1.048 547 H CA 1.342 57.278 56.048 -0.187 0.000 1.370 547 H CB 0.426 29.934 29.762 -0.422 0.000 1.428 547 H HN 0.718 nan 8.280 nan 0.000 0.534 548 R N -0.313 120.247 120.500 0.101 0.000 3.922 548 R HA -0.175 4.157 4.340 -0.014 0.000 0.447 548 R C -0.685 175.649 176.300 0.057 0.000 1.035 548 R CA 1.205 57.343 56.100 0.063 0.000 1.289 548 R CB -1.559 28.642 30.300 -0.165 0.000 1.906 548 R HN 0.298 nan 8.270 nan 0.000 0.540 549 D N 0.469 120.975 120.400 0.177 0.000 2.849 549 D HA 0.300 4.931 4.640 -0.014 0.000 0.314 549 D C -0.840 175.570 176.300 0.183 0.000 1.210 549 D CA -0.283 53.785 54.000 0.114 0.000 0.756 549 D CB 0.275 41.054 40.800 -0.035 0.000 1.222 549 D HN 0.173 nan 8.370 nan 0.000 0.521 550 I N 1.456 122.116 120.570 0.150 0.000 2.310 550 I HA 0.684 4.845 4.170 -0.014 0.000 0.287 550 I C 0.058 176.257 176.117 0.136 0.000 1.073 550 I CA -0.414 60.950 61.300 0.106 0.000 1.216 550 I CB 1.167 39.289 38.000 0.203 0.000 1.415 550 I HN 0.186 nan 8.210 nan 0.000 0.480 551 A N 4.104 126.954 122.820 0.049 0.000 2.604 551 A HA 0.528 4.840 4.320 -0.014 0.000 0.295 551 A C 0.563 178.188 177.584 0.069 0.000 1.067 551 A CA -0.513 51.566 52.037 0.071 0.000 0.683 551 A CB 1.317 20.115 19.000 -0.337 0.000 1.281 551 A HN 0.497 nan 8.150 nan 0.000 0.407 552 V N 0.446 120.449 119.914 0.149 0.000 2.626 552 V HA -0.206 3.906 4.120 -0.014 0.000 0.252 552 V C 2.044 178.135 176.094 -0.005 0.000 1.067 552 V CA 2.298 64.639 62.300 0.068 0.000 1.081 552 V CB -1.276 30.604 31.823 0.095 0.000 0.686 552 V HN 1.023 nan 8.190 nan 0.000 0.468 553 R N 1.354 121.844 120.500 -0.016 0.000 2.189 553 R HA -0.081 4.251 4.340 -0.014 0.000 0.223 553 R C 1.584 177.855 176.300 -0.049 0.000 1.092 553 R CA 1.976 58.037 56.100 -0.066 0.000 0.989 553 R CB -0.720 29.542 30.300 -0.064 0.000 0.876 553 R HN 0.560 nan 8.270 nan 0.000 0.457 554 N N 0.177 118.847 118.700 -0.050 0.000 2.275 554 N HA 0.285 5.017 4.740 -0.014 0.000 0.236 554 N C -1.155 174.332 175.510 -0.038 0.000 1.154 554 N CA -0.262 52.770 53.050 -0.030 0.000 0.866 554 N CB 0.489 38.959 38.487 -0.029 0.000 1.093 554 N HN 0.172 nan 8.380 nan 0.000 0.515 555 I N 0.614 121.150 120.570 -0.056 0.000 2.545 555 I HA 0.358 4.520 4.170 -0.014 0.000 0.292 555 I C -0.856 175.190 176.117 -0.118 0.000 1.040 555 I CA -0.808 60.432 61.300 -0.100 0.000 1.068 555 I CB 2.153 40.087 38.000 -0.111 0.000 1.251 555 I HN -0.177 nan 8.210 nan 0.000 0.424 556 L N 5.992 127.108 121.223 -0.179 0.000 2.329 556 L HA 0.518 4.849 4.340 -0.014 0.000 0.279 556 L C -0.567 176.087 176.870 -0.359 0.000 1.014 556 L CA -0.943 53.775 54.840 -0.204 0.000 0.814 556 L CB 1.970 43.934 42.059 -0.158 0.000 1.257 556 L HN 0.222 nan 8.230 nan 0.000 0.424 557 V N 3.154 122.891 119.914 -0.295 0.000 2.372 557 V HA 0.163 4.274 4.120 -0.014 0.000 0.261 557 V C 1.058 176.992 176.094 -0.266 0.000 1.055 557 V CA 0.268 62.309 62.300 -0.431 0.000 0.930 557 V CB 0.601 32.038 31.823 -0.642 0.000 1.031 557 V HN 1.021 nan 8.190 nan 0.000 0.479 558 A N 4.536 127.160 122.820 -0.327 0.000 1.897 558 A HA 0.146 4.458 4.320 -0.014 0.000 0.215 558 A C 1.206 178.782 177.584 -0.012 0.000 1.181 558 A CA 1.331 53.321 52.037 -0.077 0.000 0.620 558 A CB 0.012 18.948 19.000 -0.107 0.000 0.821 558 A HN 0.989 nan 8.150 nan 0.000 0.443 559 S N -3.677 111.885 115.700 -0.230 0.000 2.596 559 S HA 0.527 4.989 4.470 -0.014 0.000 0.270 559 S C -2.780 171.545 174.600 -0.458 0.000 1.155 559 S CA -0.754 57.255 58.200 -0.319 0.000 0.827 559 S CB 1.079 64.237 63.200 -0.070 0.000 1.130 559 S HN -0.108 nan 8.310 nan 0.000 0.467 560 P HA -0.059 nan 4.420 nan 0.000 0.218 560 P C 0.566 177.906 177.300 0.067 0.000 1.146 560 P CA 1.357 64.382 63.100 -0.125 0.000 0.820 560 P CB 0.021 31.739 31.700 0.030 0.000 0.778 561 E N -2.391 117.822 120.200 0.023 0.000 2.478 561 E HA 0.052 4.393 4.350 -0.014 0.000 0.194 561 E C 0.175 176.832 176.600 0.095 0.000 1.045 561 E CA 0.191 56.639 56.400 0.081 0.000 0.868 561 E CB -0.179 29.553 29.700 0.054 0.000 0.885 561 E HN 0.137 nan 8.360 nan 0.000 0.505 562 C N 0.488 119.791 119.300 0.005 0.000 2.716 562 C HA 0.575 5.026 4.460 -0.014 0.000 0.366 562 C C -0.803 174.080 174.990 -0.179 0.000 1.073 562 C CA -0.912 58.106 59.018 0.001 0.000 1.260 562 C CB -0.151 27.616 27.740 0.046 0.000 1.755 562 C HN 0.122 nan 8.230 nan 0.000 0.475 563 V N 3.561 123.360 119.914 -0.191 0.000 2.881 563 V HA 0.758 4.870 4.120 -0.014 0.000 0.316 563 V C -0.740 175.268 176.094 -0.144 0.000 1.070 563 V CA -0.579 61.526 62.300 -0.324 0.000 0.976 563 V CB 1.794 33.308 31.823 -0.515 0.000 1.038 563 V HN 0.862 nan 8.190 nan 0.000 0.446 564 K N 2.669 122.926 120.400 -0.238 0.000 2.541 564 K HA 0.523 4.834 4.320 -0.014 0.000 0.250 564 K C -1.353 175.144 176.600 -0.171 0.000 0.950 564 K CA -0.791 55.389 56.287 -0.180 0.000 0.805 564 K CB 2.297 34.603 32.500 -0.324 0.000 1.166 564 K HN 0.746 nan 8.250 nan 0.000 0.430 565 L N 2.743 123.885 121.223 -0.136 0.000 2.455 565 L HA 0.194 4.525 4.340 -0.014 0.000 0.272 565 L C 0.589 177.395 176.870 -0.107 0.000 1.174 565 L CA 0.830 55.563 54.840 -0.178 0.000 0.869 565 L CB 0.575 42.447 42.059 -0.312 0.000 1.130 565 L HN 0.783 nan 8.230 nan 0.000 0.474 566 G N 3.347 112.116 108.800 -0.052 0.000 2.494 566 G HA2 0.093 4.045 3.960 -0.014 0.000 0.270 566 G HA3 0.093 4.045 3.960 -0.014 0.000 0.270 566 G C -0.550 174.448 174.900 0.162 0.000 1.423 566 G CA -0.678 44.455 45.100 0.054 0.000 1.055 566 G HN 0.684 nan 8.290 nan 0.000 0.536 567 D N -0.362 120.135 120.400 0.161 0.000 2.449 567 D HA 0.080 4.712 4.640 -0.014 0.000 0.236 567 D C 0.323 176.642 176.300 0.032 0.000 1.149 567 D CA 0.430 54.539 54.000 0.181 0.000 0.878 567 D CB 0.361 41.252 40.800 0.151 0.000 1.198 567 D HN 0.041 nan 8.370 nan 0.000 0.446 568 F N 0.414 120.243 119.950 -0.200 0.000 2.595 568 F HA 0.138 4.651 4.527 -0.024 0.000 0.359 568 F C 1.864 177.394 175.800 -0.450 0.000 1.147 568 F CA 0.121 57.738 58.000 -0.637 0.000 1.341 568 F CB 0.410 39.193 39.000 -0.361 0.000 1.104 568 F HN 0.208 nan 8.300 nan 0.000 0.603 569 G N 3.234 111.807 108.800 -0.378 0.000 2.299 569 G HA2 0.260 4.212 3.960 -0.014 0.000 0.256 569 G HA3 0.260 4.212 3.960 -0.014 0.000 0.256 569 G C 0.676 175.378 174.900 -0.331 0.000 1.259 569 G CA -0.602 44.330 45.100 -0.279 0.000 0.943 569 G HN 0.794 nan 8.290 nan 0.000 0.479 570 L N 2.039 123.084 121.223 -0.298 0.000 2.353 570 L HA -0.028 4.303 4.340 -0.014 0.000 0.220 570 L C 2.515 179.060 176.870 -0.541 0.000 1.133 570 L CA 1.817 56.400 54.840 -0.429 0.000 0.798 570 L CB -1.043 40.702 42.059 -0.523 0.000 0.922 570 L HN 0.506 nan 8.230 nan 0.000 0.445 571 S N 1.497 116.940 115.700 -0.429 0.000 2.440 571 S HA -0.269 4.193 4.470 -0.014 0.000 0.238 571 S C 2.020 176.359 174.600 -0.434 0.000 1.010 571 S CA 1.129 59.097 58.200 -0.388 0.000 0.972 571 S CB -0.876 62.065 63.200 -0.431 0.000 0.774 571 S HN 0.801 nan 8.310 nan 0.000 0.501 572 R N -0.046 120.104 120.500 -0.583 0.000 2.241 572 R HA -0.062 4.269 4.340 -0.014 0.000 0.224 572 R C 1.059 177.025 176.300 -0.558 0.000 1.101 572 R CA 1.315 57.052 56.100 -0.604 0.000 0.995 572 R CB -0.658 29.216 30.300 -0.711 0.000 0.870 572 R HN 0.530 nan 8.270 nan 0.000 0.463 573 Y N 1.535 121.703 120.300 -0.220 0.000 2.497 573 Y HA 0.244 4.783 4.550 -0.018 0.000 0.265 573 Y C 0.880 176.773 175.900 -0.013 0.000 1.111 573 Y CA -1.468 56.563 58.100 -0.115 0.000 1.288 573 Y CB 0.038 38.376 38.460 -0.202 0.000 1.082 573 Y HN 0.058 nan 8.280 nan 0.000 0.536 574 I N 0.482 121.072 120.570 0.034 0.000 2.396 574 I HA 0.200 4.361 4.170 -0.014 0.000 0.289 574 I C 0.473 176.626 176.117 0.059 0.000 1.056 574 I CA -1.296 60.062 61.300 0.096 0.000 1.365 574 I CB 0.218 38.255 38.000 0.062 0.000 1.407 574 I HN 0.182 nan 8.210 nan 0.000 0.509 575 E N 4.008 124.261 120.200 0.088 0.000 2.442 575 E HA 0.010 4.351 4.350 -0.014 0.000 0.262 575 E C -0.706 175.922 176.600 0.046 0.000 1.004 575 E CA -0.486 55.952 56.400 0.064 0.000 0.928 575 E CB 0.378 30.118 29.700 0.068 0.000 0.937 575 E HN 0.620 nan 8.360 nan 0.000 0.446 588 P HA 0.182 nan 4.420 nan 0.000 0.230 588 P C 1.011 178.534 177.300 0.371 0.000 1.791 588 P CA -0.320 62.876 63.100 0.160 0.000 1.020 588 P CB 0.121 31.766 31.700 -0.091 0.000 1.977 589 I N 0.970 121.686 120.570 0.243 0.000 2.248 589 I HA -0.242 3.920 4.170 -0.014 0.000 0.248 589 I C 1.849 178.043 176.117 0.128 0.000 1.107 589 I CA 1.526 62.901 61.300 0.126 0.000 1.373 589 I CB -0.955 37.056 38.000 0.019 0.000 1.055 589 I HN 0.239 nan 8.210 nan 0.000 0.418 590 K N -0.840 119.678 120.400 0.197 0.000 2.442 590 K HA -0.141 4.171 4.320 -0.014 0.000 0.198 590 K C 1.777 178.353 176.600 -0.040 0.000 1.042 590 K CA 0.819 57.094 56.287 -0.020 0.000 0.958 590 K CB -0.004 32.333 32.500 -0.272 0.000 0.766 590 K HN 0.461 nan 8.250 nan 0.000 0.474 591 W N 0.086 121.476 121.300 0.149 0.000 3.107 591 W HA 0.244 4.896 4.660 -0.013 0.000 0.293 591 W C 0.305 177.013 176.519 0.314 0.000 1.239 591 W CA -0.431 57.051 57.345 0.228 0.000 1.653 591 W CB 0.258 29.832 29.460 0.191 0.000 1.068 591 W HN -0.007 nan 8.180 nan 0.000 0.615 592 M N 0.935 120.739 119.600 0.340 0.000 2.314 592 M HA 0.118 4.589 4.480 -0.014 0.000 0.342 592 M C 1.072 177.031 176.300 -0.569 0.000 1.171 592 M CA -0.043 55.280 55.300 0.039 0.000 1.098 592 M CB 1.443 34.043 32.600 0.000 0.000 1.559 592 M HN -0.277 nan 8.290 nan 0.000 0.459 593 S N 1.840 116.967 115.700 -0.956 0.000 2.589 593 S HA 0.198 4.660 4.470 -0.014 0.000 0.265 593 S C -2.139 171.764 174.600 -1.162 0.000 1.342 593 S CA -1.014 56.138 58.200 -1.746 0.000 1.005 593 S CB 0.184 62.861 63.200 -0.872 0.000 0.909 593 S HN 0.458 nan 8.310 nan 0.000 0.555 594 P HA -0.175 nan 4.420 nan 0.000 0.215 594 P C 1.668 178.648 177.300 -0.534 0.000 1.153 594 P CA 1.491 64.101 63.100 -0.817 0.000 0.853 594 P CB -0.079 30.939 31.700 -1.137 0.000 0.788 595 E N -0.534 119.413 120.200 -0.422 0.000 2.208 595 E HA -0.075 4.267 4.350 -0.014 0.000 0.193 595 E C 1.641 178.054 176.600 -0.312 0.000 0.988 595 E CA 1.205 57.514 56.400 -0.153 0.000 0.828 595 E CB -1.029 28.654 29.700 -0.029 0.000 0.763 595 E HN 0.136 nan 8.360 nan 0.000 0.478 596 S N 1.416 116.806 115.700 -0.516 0.000 2.338 596 S HA -0.021 4.440 4.470 -0.014 0.000 0.218 596 S C 2.172 176.489 174.600 -0.471 0.000 1.032 596 S CA 1.162 58.920 58.200 -0.737 0.000 0.999 596 S CB -0.302 62.459 63.200 -0.731 0.000 0.905 596 S HN 0.241 nan 8.310 nan 0.000 0.439 597 I N 2.210 122.545 120.570 -0.391 0.000 2.127 597 I HA -0.246 3.916 4.170 -0.014 0.000 0.241 597 I C 2.137 178.044 176.117 -0.350 0.000 1.075 597 I CA 1.162 62.282 61.300 -0.301 0.000 1.334 597 I CB -0.502 37.314 38.000 -0.307 0.000 1.040 597 I HN 0.240 nan 8.210 nan 0.000 0.405 598 N N 0.242 118.623 118.700 -0.531 0.000 2.216 598 N HA -0.071 4.660 4.740 -0.014 0.000 0.183 598 N C 1.056 176.066 175.510 -0.833 0.000 1.017 598 N CA 1.390 53.925 53.050 -0.858 0.000 0.861 598 N CB -0.004 37.589 38.487 -1.491 0.000 0.986 598 N HN 0.285 nan 8.380 nan 0.000 0.428 599 F N -0.321 119.541 119.950 -0.147 0.000 2.772 599 F HA 0.400 4.919 4.527 -0.015 0.000 0.316 599 F C 0.230 175.957 175.800 -0.122 0.000 1.114 599 F CA -0.567 57.364 58.000 -0.114 0.000 1.191 599 F CB 0.067 39.002 39.000 -0.108 0.000 1.065 599 F HN -0.271 nan 8.300 nan 0.000 0.534 600 R N 0.355 120.817 120.500 -0.062 0.000 3.722 600 R HA -0.264 4.067 4.340 -0.014 0.000 0.284 600 R C 0.468 176.663 176.300 -0.175 0.000 1.165 600 R CA 0.560 56.633 56.100 -0.046 0.000 0.779 600 R CB -1.603 28.796 30.300 0.164 0.000 1.179 600 R HN 0.355 nan 8.270 nan 0.000 0.491 601 R N 0.973 121.263 120.500 -0.350 0.000 2.298 601 R HA 0.323 4.655 4.340 -0.014 0.000 0.310 601 R C -0.958 174.962 176.300 -0.633 0.000 1.068 601 R CA 0.022 55.953 56.100 -0.282 0.000 0.957 601 R CB 0.479 30.703 30.300 -0.127 0.000 1.003 601 R HN 0.026 nan 8.270 nan 0.000 0.454 602 F N 3.359 123.317 119.950 0.013 0.000 2.659 602 F HA 0.263 4.782 4.527 -0.013 0.000 0.342 602 F C -0.009 175.811 175.800 0.034 0.000 1.168 602 F CA -0.524 57.487 58.000 0.020 0.000 1.003 602 F CB 2.091 41.096 39.000 0.007 0.000 1.267 602 F HN 0.542 nan 8.300 nan 0.000 0.463 603 T N -3.262 111.393 114.554 0.169 0.000 2.864 603 T HA 0.326 4.668 4.350 -0.014 0.000 0.289 603 T C 1.099 175.901 174.700 0.169 0.000 1.082 603 T CA -0.038 62.144 62.100 0.136 0.000 1.009 603 T CB 1.462 70.377 68.868 0.079 0.000 1.234 603 T HN 0.461 nan 8.240 nan 0.000 0.526 604 T N -1.118 113.531 114.554 0.158 0.000 2.759 604 T HA -0.071 4.271 4.350 -0.014 0.000 0.269 604 T C 2.299 177.113 174.700 0.191 0.000 1.042 604 T CA 1.255 63.488 62.100 0.222 0.000 1.140 604 T CB -1.058 67.930 68.868 0.201 0.000 0.864 604 T HN 0.896 nan 8.240 nan 0.000 0.455 605 A N 2.264 125.145 122.820 0.102 0.000 1.933 605 A HA -0.052 4.260 4.320 -0.014 0.000 0.218 605 A C 2.773 180.426 177.584 0.116 0.000 1.175 605 A CA 2.342 54.414 52.037 0.059 0.000 0.628 605 A CB -1.141 17.884 19.000 0.041 0.000 0.814 605 A HN 0.781 nan 8.150 nan 0.000 0.444 606 S N -0.305 115.471 115.700 0.126 0.000 2.406 606 S HA -0.151 4.311 4.470 -0.014 0.000 0.228 606 S C 1.430 176.199 174.600 0.282 0.000 1.020 606 S CA 1.351 59.635 58.200 0.141 0.000 0.965 606 S CB -0.447 62.753 63.200 -0.000 0.000 0.798 606 S HN 0.448 nan 8.310 nan 0.000 0.488 607 D N 1.460 122.050 120.400 0.318 0.000 2.144 607 D HA -0.026 4.605 4.640 -0.014 0.000 0.199 607 D C 1.996 178.611 176.300 0.525 0.000 0.984 607 D CA 0.803 55.069 54.000 0.443 0.000 0.834 607 D CB -0.450 40.642 40.800 0.485 0.000 0.955 607 D HN 0.314 nan 8.370 nan 0.000 0.465 608 V N 0.645 120.691 119.914 0.221 0.000 2.295 608 V HA -0.201 3.911 4.120 -0.014 0.000 0.246 608 V C 2.172 178.391 176.094 0.208 0.000 1.049 608 V CA 1.393 63.637 62.300 -0.094 0.000 1.024 608 V CB -0.487 31.085 31.823 -0.419 0.000 0.648 608 V HN 0.417 nan 8.190 nan 0.000 0.447 609 W N 0.313 121.681 121.300 0.113 0.000 2.317 609 W HA -0.309 4.342 4.660 -0.016 0.000 0.318 609 W C 2.406 179.138 176.519 0.355 0.000 1.227 609 W CA 2.723 60.214 57.345 0.243 0.000 1.269 609 W CB -0.479 29.101 29.460 0.200 0.000 1.155 609 W HN 0.288 nan 8.180 nan 0.000 0.484 610 M N -0.356 119.674 119.600 0.716 0.000 2.200 610 M HA -0.189 4.283 4.480 -0.014 0.000 0.265 610 M C 2.375 178.977 176.300 0.504 0.000 1.066 610 M CA 1.882 57.572 55.300 0.650 0.000 1.127 610 M CB -0.920 32.010 32.600 0.550 0.000 1.379 610 M HN -0.053 nan 8.290 nan 0.000 0.420 611 F N 1.251 121.421 119.950 0.367 0.000 2.120 611 F HA -0.209 4.311 4.527 -0.012 0.000 0.300 611 F C 2.093 178.021 175.800 0.212 0.000 1.095 611 F CA 1.858 60.039 58.000 0.302 0.000 1.249 611 F CB -0.643 38.626 39.000 0.448 0.000 0.995 611 F HN 0.187 nan 8.300 nan 0.000 0.480 612 A N -0.264 122.487 122.820 -0.116 0.000 1.969 612 A HA -0.052 4.260 4.320 -0.014 0.000 0.218 612 A C 2.280 179.899 177.584 0.057 0.000 1.169 612 A CA 1.580 53.415 52.037 -0.337 0.000 0.635 612 A CB -1.300 17.267 19.000 -0.720 0.000 0.810 612 A HN 0.285 nan 8.150 nan 0.000 0.445 613 V N -0.882 119.244 119.914 0.352 0.000 2.343 613 V HA -0.316 3.795 4.120 -0.014 0.000 0.247 613 V C 2.685 178.958 176.094 0.299 0.000 1.051 613 V CA 1.928 64.431 62.300 0.339 0.000 1.036 613 V CB -1.268 30.680 31.823 0.208 0.000 0.654 613 V HN 0.802 nan 8.190 nan 0.000 0.451 614 C N -0.271 119.173 119.300 0.239 0.000 2.425 614 C HA -0.178 4.274 4.460 -0.014 0.000 0.277 614 C C 2.807 177.818 174.990 0.036 0.000 1.280 614 C CA 1.391 60.523 59.018 0.191 0.000 1.744 614 C CB -0.846 26.990 27.740 0.160 0.000 1.989 614 C HN 0.556 nan 8.230 nan 0.000 0.491 615 M N -1.073 118.416 119.600 -0.185 0.000 2.117 615 M HA -0.133 4.338 4.480 -0.014 0.000 0.262 615 M C 2.094 178.395 176.300 0.002 0.000 1.065 615 M CA 2.222 57.409 55.300 -0.189 0.000 1.114 615 M CB -0.687 31.694 32.600 -0.365 0.000 1.361 615 M HN 0.747 nan 8.290 nan 0.000 0.408 616 W N 1.798 123.074 121.300 -0.039 0.000 2.318 616 W HA -0.245 4.406 4.660 -0.015 0.000 0.313 616 W C 1.994 178.525 176.519 0.020 0.000 1.221 616 W CA 2.054 59.431 57.345 0.054 0.000 1.266 616 W CB -0.214 29.347 29.460 0.168 0.000 1.150 616 W HN 0.231 nan 8.180 nan 0.000 0.496 617 E N -0.063 120.335 120.200 0.329 0.000 2.085 617 E HA -0.263 4.078 4.350 -0.014 0.000 0.194 617 E C 2.119 178.688 176.600 -0.051 0.000 0.994 617 E CA 1.926 58.431 56.400 0.174 0.000 0.801 617 E CB -0.522 29.363 29.700 0.308 0.000 0.743 617 E HN 0.394 nan 8.360 nan 0.000 0.453 618 I N 0.794 121.338 120.570 -0.045 0.000 2.202 618 I HA -0.258 3.903 4.170 -0.014 0.000 0.242 618 I C 2.234 178.171 176.117 -0.301 0.000 1.091 618 I CA 0.985 62.224 61.300 -0.103 0.000 1.368 618 I CB -0.172 37.810 38.000 -0.030 0.000 1.058 618 I HN 0.092 nan 8.210 nan 0.000 0.410 619 L N 0.044 121.082 121.223 -0.310 0.000 2.549 619 L HA -0.101 4.231 4.340 -0.014 0.000 0.229 619 L C 1.676 178.240 176.870 -0.510 0.000 1.158 619 L CA 0.733 55.326 54.840 -0.411 0.000 0.842 619 L CB -0.239 41.664 42.059 -0.261 0.000 0.952 619 L HN 0.134 nan 8.230 nan 0.000 0.452 620 S N -1.191 114.201 115.700 -0.513 0.000 2.568 620 S HA 0.216 4.678 4.470 -0.014 0.000 0.232 620 S C 0.214 174.780 174.600 -0.057 0.000 0.975 620 S CA -0.516 57.446 58.200 -0.398 0.000 0.949 620 S CB 0.082 62.770 63.200 -0.853 0.000 0.829 620 S HN 0.339 nan 8.310 nan 0.000 0.479 621 F N 1.196 121.072 119.950 -0.122 0.000 3.080 621 F HA -0.228 4.291 4.527 -0.013 0.000 0.292 621 F C 1.282 177.077 175.800 -0.009 0.000 0.891 621 F CA 0.615 58.592 58.000 -0.040 0.000 1.086 621 F CB -2.010 36.964 39.000 -0.044 0.000 1.095 621 F HN 0.407 nan 8.300 nan 0.000 0.633 622 G N -0.509 108.341 108.800 0.082 0.000 2.144 622 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.218 622 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.218 622 G C 0.248 175.229 174.900 0.135 0.000 0.988 622 G CA -0.083 45.088 45.100 0.118 0.000 0.659 622 G HN 0.580 nan 8.290 nan 0.000 0.522 623 K N 0.712 121.166 120.400 0.089 0.000 2.436 623 K HA 0.279 4.591 4.320 -0.014 0.000 0.275 623 K C 0.754 177.583 176.600 0.381 0.000 0.999 623 K CA -0.205 56.172 56.287 0.150 0.000 0.980 623 K CB 0.336 32.855 32.500 0.033 0.000 0.919 623 K HN 0.375 nan 8.250 nan 0.000 0.484 624 Q N 5.310 125.342 119.800 0.386 0.000 2.304 624 Q HA 0.188 4.519 4.340 -0.014 0.000 0.260 624 Q C -2.181 174.001 176.000 0.303 0.000 0.965 624 Q CA -1.921 54.086 55.803 0.340 0.000 0.898 624 Q CB 0.996 29.902 28.738 0.281 0.000 1.196 624 Q HN 0.371 nan 8.270 nan 0.000 0.402 625 P HA -0.046 nan 4.420 nan 0.000 0.268 625 P C -0.748 176.068 177.300 -0.806 0.000 1.205 625 P CA 0.161 62.727 63.100 -0.891 0.000 0.771 625 P CB 0.140 31.148 31.700 -1.153 0.000 0.858 626 F N 0.140 119.462 119.950 -1.047 0.000 3.048 626 F HA -0.224 4.294 4.527 -0.015 0.000 0.269 626 F C 1.203 176.315 175.800 -1.146 0.000 0.960 626 F CA 0.562 57.583 58.000 -1.632 0.000 0.909 626 F CB -2.878 35.431 39.000 -1.151 0.000 0.837 626 F HN 0.284 nan 8.300 nan 0.000 0.768 627 F N -1.379 118.352 119.950 -0.364 0.000 2.451 627 F HA 0.029 4.547 4.527 -0.015 0.000 0.299 627 F C 1.723 177.574 175.800 0.086 0.000 1.101 627 F CA 0.425 58.419 58.000 -0.011 0.000 1.436 627 F CB -1.184 37.926 39.000 0.184 0.000 1.074 627 F HN 0.241 nan 8.300 nan 0.000 0.553 628 W N 0.866 121.973 121.300 -0.322 0.000 3.278 628 W HA 0.541 5.193 4.660 -0.014 0.000 0.308 628 W C -0.610 175.876 176.519 -0.054 0.000 1.253 628 W CA -0.780 56.494 57.345 -0.118 0.000 1.759 628 W CB -0.521 28.783 29.460 -0.259 0.000 1.093 628 W HN -0.155 nan 8.180 nan 0.000 0.648 629 L N 1.348 122.276 121.223 -0.491 0.000 2.303 629 L HA 0.472 4.803 4.340 -0.014 0.000 0.266 629 L C 0.178 176.929 176.870 -0.199 0.000 1.011 629 L CA -1.143 53.480 54.840 -0.363 0.000 0.818 629 L CB 2.121 43.831 42.059 -0.582 0.000 1.326 629 L HN -0.131 nan 8.230 nan 0.000 0.435 630 E N 0.452 120.568 120.200 -0.139 0.000 2.283 630 E HA 0.163 4.505 4.350 -0.014 0.000 0.271 630 E C 0.015 176.538 176.600 -0.128 0.000 1.031 630 E CA -0.673 55.672 56.400 -0.091 0.000 0.868 630 E CB 1.031 30.699 29.700 -0.054 0.000 1.094 630 E HN 0.430 nan 8.360 nan 0.000 0.401 631 N N 1.870 120.518 118.700 -0.087 0.000 2.094 631 N HA -0.225 4.506 4.740 -0.014 0.000 0.191 631 N C 1.433 176.865 175.510 -0.129 0.000 1.023 631 N CA 1.523 54.514 53.050 -0.098 0.000 0.857 631 N CB -0.178 38.286 38.487 -0.038 0.000 1.013 631 N HN 0.470 nan 8.380 nan 0.000 0.426 632 K N 0.122 120.461 120.400 -0.102 0.000 2.362 632 K HA -0.020 4.292 4.320 -0.014 0.000 0.200 632 K C 0.620 177.142 176.600 -0.130 0.000 1.046 632 K CA 1.243 57.468 56.287 -0.103 0.000 0.952 632 K CB 0.099 32.556 32.500 -0.072 0.000 0.753 632 K HN 0.001 nan 8.250 nan 0.000 0.466 633 D N 1.011 121.318 120.400 -0.155 0.000 2.277 633 D HA -0.056 4.575 4.640 -0.014 0.000 0.208 633 D C 1.914 178.064 176.300 -0.250 0.000 0.962 633 D CA 0.612 54.509 54.000 -0.172 0.000 0.865 633 D CB 0.073 40.776 40.800 -0.163 0.000 0.939 633 D HN 0.074 nan 8.370 nan 0.000 0.510 634 V N 1.116 120.834 119.914 -0.328 0.000 2.307 634 V HA -0.205 3.907 4.120 -0.014 0.000 0.245 634 V C 2.421 178.273 176.094 -0.404 0.000 1.045 634 V CA 0.927 62.920 62.300 -0.511 0.000 1.024 634 V CB -0.285 31.200 31.823 -0.565 0.000 0.651 634 V HN 0.103 nan 8.190 nan 0.000 0.449 635 I N 1.282 121.687 120.570 -0.275 0.000 2.286 635 I HA -0.137 4.025 4.170 -0.014 0.000 0.248 635 I C 2.312 178.353 176.117 -0.127 0.000 1.115 635 I CA 1.753 62.934 61.300 -0.198 0.000 1.392 635 I CB -0.916 36.973 38.000 -0.185 0.000 1.065 635 I HN 0.241 nan 8.210 nan 0.000 0.418 636 G N -0.495 108.226 108.800 -0.132 0.000 2.446 636 G HA2 -0.212 3.739 3.960 -0.014 0.000 0.217 636 G HA3 -0.212 3.739 3.960 -0.014 0.000 0.217 636 G C 1.728 176.581 174.900 -0.078 0.000 1.168 636 G CA 1.101 46.147 45.100 -0.090 0.000 0.771 636 G HN 0.336 nan 8.290 nan 0.000 0.551 637 V N 0.931 120.771 119.914 -0.123 0.000 2.392 637 V HA -0.138 3.973 4.120 -0.014 0.000 0.249 637 V C 2.922 178.991 176.094 -0.041 0.000 1.059 637 V CA 1.559 63.806 62.300 -0.089 0.000 1.051 637 V CB -0.356 31.376 31.823 -0.152 0.000 0.658 637 V HN 0.352 nan 8.190 nan 0.000 0.455 638 L N -0.593 120.595 121.223 -0.058 0.000 2.072 638 L HA -0.140 4.192 4.340 -0.014 0.000 0.205 638 L C 2.511 179.506 176.870 0.209 0.000 1.079 638 L CA 1.467 56.367 54.840 0.100 0.000 0.752 638 L CB -0.659 41.466 42.059 0.109 0.000 0.906 638 L HN 0.349 nan 8.230 nan 0.000 0.436 639 E N 0.561 120.829 120.200 0.113 0.000 2.160 639 E HA -0.226 4.116 4.350 -0.014 0.000 0.195 639 E C 1.761 178.326 176.600 -0.059 0.000 0.991 639 E CA 1.049 57.432 56.400 -0.029 0.000 0.810 639 E CB -0.027 29.642 29.700 -0.052 0.000 0.742 639 E HN 0.411 nan 8.360 nan 0.000 0.466 640 K N -0.542 119.851 120.400 -0.011 0.000 2.525 640 K HA 0.024 4.335 4.320 -0.014 0.000 0.192 640 K C 1.030 177.644 176.600 0.024 0.000 1.029 640 K CA 0.444 56.728 56.287 -0.004 0.000 1.029 640 K CB 0.387 32.888 32.500 0.003 0.000 0.814 640 K HN 0.269 nan 8.250 nan 0.000 0.503 641 G N 1.486 110.320 108.800 0.057 0.000 2.176 641 G HA2 -0.224 3.728 3.960 -0.014 0.000 0.253 641 G HA3 -0.224 3.728 3.960 -0.014 0.000 0.253 641 G C -0.360 174.607 174.900 0.111 0.000 0.979 641 G CA 0.029 45.184 45.100 0.092 0.000 0.641 641 G HN 0.304 nan 8.290 nan 0.000 0.530 642 D N 0.644 121.104 120.400 0.099 0.000 2.399 642 D HA 0.611 5.242 4.640 -0.014 0.000 0.241 642 D C 1.037 177.418 176.300 0.135 0.000 1.133 642 D CA 0.359 54.429 54.000 0.117 0.000 0.890 642 D CB 0.592 41.461 40.800 0.114 0.000 1.201 642 D HN 0.240 nan 8.370 nan 0.000 0.432 643 R N 0.632 121.215 120.500 0.140 0.000 2.817 643 R HA 0.432 4.764 4.340 -0.014 0.000 0.268 643 R C -0.532 175.756 176.300 -0.020 0.000 1.027 643 R CA -0.950 55.167 56.100 0.027 0.000 0.928 643 R CB 0.573 30.905 30.300 0.053 0.000 1.228 643 R HN 0.332 nan 8.270 nan 0.000 0.469 644 L N 3.793 124.736 121.223 -0.466 0.000 2.514 644 L HA 0.124 4.456 4.340 -0.014 0.000 0.280 644 L C -1.567 175.382 176.870 0.132 0.000 1.223 644 L CA -0.968 53.547 54.840 -0.543 0.000 0.864 644 L CB 0.069 41.233 42.059 -1.490 0.000 1.118 644 L HN 0.249 nan 8.230 nan 0.000 0.494 645 P HA 0.058 nan 4.420 nan 0.000 0.276 645 P C -0.999 176.438 177.300 0.228 0.000 1.252 645 P CA -0.752 62.476 63.100 0.213 0.000 0.802 645 P CB 0.679 32.425 31.700 0.076 0.000 1.035 646 K N 2.339 122.451 120.400 -0.480 0.000 2.453 646 K HA 0.084 4.395 4.320 -0.014 0.000 0.280 646 K C -1.954 174.551 176.600 -0.157 0.000 1.045 646 K CA -1.006 54.903 56.287 -0.630 0.000 1.059 646 K CB -0.723 31.271 32.500 -0.843 0.000 0.901 646 K HN 0.304 nan 8.250 nan 0.000 0.475 647 P HA -0.065 nan 4.420 nan 0.000 0.268 647 P C -0.136 177.093 177.300 -0.120 0.000 1.208 647 P CA -0.053 62.931 63.100 -0.194 0.000 0.777 647 P CB 0.656 32.146 31.700 -0.349 0.000 0.875 648 D N 1.502 121.856 120.400 -0.076 0.000 2.097 648 D HA -0.135 4.496 4.640 -0.014 0.000 0.195 648 D C 1.238 177.521 176.300 -0.029 0.000 0.989 648 D CA 1.500 55.474 54.000 -0.044 0.000 0.827 648 D CB -0.266 40.522 40.800 -0.020 0.000 0.966 648 D HN 0.270 nan 8.370 nan 0.000 0.456 649 L N 0.073 121.295 121.223 -0.001 0.000 2.612 649 L HA 0.178 4.509 4.340 -0.014 0.000 0.230 649 L C 0.547 177.397 176.870 -0.034 0.000 1.140 649 L CA -0.533 54.313 54.840 0.010 0.000 0.896 649 L CB 0.018 42.137 42.059 0.099 0.000 1.065 649 L HN 0.173 nan 8.230 nan 0.000 0.447 650 C N 2.644 121.908 119.300 -0.060 0.000 2.627 650 C HA 0.233 4.684 4.460 -0.014 0.000 0.404 650 C C -1.721 173.257 174.990 -0.021 0.000 1.340 650 C CA -1.516 57.471 59.018 -0.052 0.000 1.758 650 C CB -0.066 27.648 27.740 -0.044 0.000 2.501 650 C HN 0.099 nan 8.230 nan 0.000 0.588 651 P HA 0.106 nan 4.420 nan 0.000 0.260 651 P C -1.890 175.428 177.300 0.030 0.000 1.185 651 P CA -0.594 62.507 63.100 0.000 0.000 0.763 651 P CB 0.179 31.876 31.700 -0.005 0.000 0.776 652 P HA -0.245 nan 4.420 nan 0.000 0.217 652 P C 1.564 178.911 177.300 0.078 0.000 1.158 652 P CA 1.055 64.198 63.100 0.071 0.000 0.887 652 P CB -0.141 31.585 31.700 0.043 0.000 0.792 653 V N -0.901 119.036 119.914 0.038 0.000 2.324 653 V HA -0.250 3.862 4.120 -0.014 0.000 0.250 653 V C 2.139 178.239 176.094 0.009 0.000 1.060 653 V CA 1.905 64.216 62.300 0.020 0.000 1.042 653 V CB -1.148 30.680 31.823 0.009 0.000 0.650 653 V HN -0.035 nan 8.190 nan 0.000 0.450 654 L N -0.948 120.287 121.223 0.019 0.000 2.083 654 L HA -0.108 4.223 4.340 -0.014 0.000 0.209 654 L C 2.252 179.117 176.870 -0.007 0.000 1.083 654 L CA 2.248 57.088 54.840 -0.001 0.000 0.752 654 L CB -1.503 40.558 42.059 0.004 0.000 0.899 654 L HN 0.600 nan 8.230 nan 0.000 0.433 655 Y N 0.273 120.535 120.300 -0.063 0.000 2.163 655 Y HA -0.264 4.278 4.550 -0.014 0.000 0.288 655 Y C 2.897 178.743 175.900 -0.089 0.000 1.136 655 Y CA 2.127 60.194 58.100 -0.053 0.000 1.147 655 Y CB -0.514 37.955 38.460 0.014 0.000 0.987 655 Y HN 0.329 nan 8.280 nan 0.000 0.509 656 T N -0.864 113.642 114.554 -0.081 0.000 2.833 656 T HA -0.200 4.142 4.350 -0.014 0.000 0.269 656 T C 1.959 176.519 174.700 -0.233 0.000 1.054 656 T CA 1.467 63.467 62.100 -0.167 0.000 1.135 656 T CB -0.706 68.134 68.868 -0.047 0.000 0.869 656 T HN 0.276 nan 8.240 nan 0.000 0.466 657 L N 0.492 121.598 121.223 -0.194 0.000 2.042 657 L HA 0.112 4.444 4.340 -0.014 0.000 0.210 657 L C 2.725 179.349 176.870 -0.409 0.000 1.076 657 L CA 1.936 56.643 54.840 -0.221 0.000 0.749 657 L CB -0.600 41.379 42.059 -0.132 0.000 0.893 657 L HN 0.359 nan 8.230 nan 0.000 0.432 658 M N -1.513 117.741 119.600 -0.577 0.000 2.117 658 M HA -0.206 4.265 4.480 -0.014 0.000 0.262 658 M C 2.150 177.638 176.300 -1.354 0.000 1.065 658 M CA 2.294 56.920 55.300 -1.123 0.000 1.114 658 M CB -0.703 31.174 32.600 -1.204 0.000 1.361 658 M HN 0.525 nan 8.290 nan 0.000 0.408 659 T N -1.523 112.514 114.554 -0.862 0.000 2.867 659 T HA -0.099 4.242 4.350 -0.014 0.000 0.268 659 T C 1.838 176.360 174.700 -0.297 0.000 1.057 659 T CA 0.953 62.768 62.100 -0.475 0.000 1.136 659 T CB -0.349 68.292 68.868 -0.377 0.000 0.874 659 T HN 0.367 nan 8.240 nan 0.000 0.466 660 R N -0.038 120.278 120.500 -0.307 0.000 2.096 660 R HA 0.026 4.358 4.340 -0.014 0.000 0.235 660 R C 2.761 178.939 176.300 -0.203 0.000 1.127 660 R CA 1.515 57.499 56.100 -0.193 0.000 0.968 660 R CB -0.874 29.332 30.300 -0.157 0.000 0.861 660 R HN 0.441 nan 8.270 nan 0.000 0.440 661 C N -0.681 118.393 119.300 -0.377 0.000 2.419 661 C HA -0.094 4.357 4.460 -0.014 0.000 0.281 661 C C 1.326 176.161 174.990 -0.258 0.000 1.336 661 C CA 0.090 58.886 59.018 -0.370 0.000 1.770 661 C CB -0.744 26.654 27.740 -0.570 0.000 1.929 661 C HN 0.592 nan 8.230 nan 0.000 0.509 662 W N 1.288 122.363 121.300 -0.375 0.000 3.364 662 W HA 0.298 4.949 4.660 -0.015 0.000 0.397 662 W C 0.430 176.917 176.519 -0.053 0.000 1.107 662 W CA -0.830 56.139 57.345 -0.626 0.000 1.892 662 W CB -1.177 27.746 29.460 -0.894 0.000 1.027 662 W HN 0.334 nan 8.180 nan 0.000 0.761 663 D N -0.215 120.332 120.400 0.246 0.000 2.390 663 D HA -0.095 4.536 4.640 -0.014 0.000 0.249 663 D C 0.877 177.413 176.300 0.393 0.000 1.144 663 D CA 0.070 54.236 54.000 0.278 0.000 0.880 663 D CB 1.078 41.973 40.800 0.158 0.000 1.182 663 D HN 0.039 nan 8.370 nan 0.000 0.451 664 Y N 1.745 122.212 120.300 0.277 0.000 2.241 664 Y HA -0.221 4.321 4.550 -0.013 0.000 0.286 664 Y C 1.150 177.127 175.900 0.128 0.000 1.166 664 Y CA 1.252 59.469 58.100 0.197 0.000 1.203 664 Y CB 0.131 38.664 38.460 0.123 0.000 0.977 664 Y HN 0.382 nan 8.280 nan 0.000 0.529 665 D N -0.136 120.417 120.400 0.255 0.000 2.365 665 D HA 0.072 4.704 4.640 -0.014 0.000 0.237 665 D C -1.931 174.436 176.300 0.112 0.000 1.190 665 D CA -2.202 51.889 54.000 0.152 0.000 0.867 665 D CB 1.258 42.129 40.800 0.118 0.000 1.050 665 D HN 0.035 nan 8.370 nan 0.000 0.491 666 P HA -0.167 nan 4.420 nan 0.000 0.217 666 P C 1.269 178.596 177.300 0.044 0.000 1.148 666 P CA 1.140 64.278 63.100 0.062 0.000 0.828 666 P CB 0.107 31.827 31.700 0.034 0.000 0.783 667 S N -1.832 113.891 115.700 0.039 0.000 2.489 667 S HA -0.065 4.396 4.470 -0.014 0.000 0.228 667 S C 1.437 176.050 174.600 0.022 0.000 0.995 667 S CA 0.797 59.011 58.200 0.024 0.000 0.934 667 S CB -0.872 62.340 63.200 0.020 0.000 0.771 667 S HN 0.042 nan 8.310 nan 0.000 0.522 668 D N 1.322 121.743 120.400 0.035 0.000 2.349 668 D HA 0.155 4.786 4.640 -0.014 0.000 0.215 668 D C 0.600 176.907 176.300 0.012 0.000 1.016 668 D CA 0.226 54.243 54.000 0.028 0.000 0.870 668 D CB 0.027 40.854 40.800 0.046 0.000 0.917 668 D HN 0.464 nan 8.370 nan 0.000 0.524 669 R N 1.151 121.658 120.500 0.011 0.000 2.490 669 R HA 0.293 4.624 4.340 -0.014 0.000 0.278 669 R C -2.288 173.975 176.300 -0.062 0.000 1.069 669 R CA -1.390 54.697 56.100 -0.021 0.000 1.080 669 R CB 0.372 30.674 30.300 0.003 0.000 1.030 669 R HN -0.097 nan 8.270 nan 0.000 0.491 670 P HA 0.066 nan 4.420 nan 0.000 0.271 670 P C -0.661 176.538 177.300 -0.169 0.000 1.218 670 P CA -0.037 62.994 63.100 -0.115 0.000 0.780 670 P CB 0.615 32.239 31.700 -0.127 0.000 0.901 671 R N 1.310 121.736 120.500 -0.123 0.000 2.615 671 R HA 0.221 4.552 4.340 -0.014 0.000 0.270 671 R C 0.957 177.165 176.300 -0.154 0.000 1.081 671 R CA -0.336 55.684 56.100 -0.132 0.000 1.154 671 R CB -0.017 30.264 30.300 -0.032 0.000 1.063 671 R HN 0.406 nan 8.270 nan 0.000 0.519 672 F N 0.590 120.506 119.950 -0.057 0.000 2.202 672 F HA -0.240 4.283 4.527 -0.007 0.000 0.301 672 F C 2.627 178.373 175.800 -0.091 0.000 1.082 672 F CA 1.847 59.776 58.000 -0.118 0.000 1.313 672 F CB -0.642 38.261 39.000 -0.162 0.000 1.024 672 F HN 0.660 nan 8.300 nan 0.000 0.495 673 T N -2.034 112.589 114.554 0.116 0.000 2.746 673 T HA -0.215 4.127 4.350 -0.014 0.000 0.267 673 T C 1.643 176.365 174.700 0.035 0.000 1.039 673 T CA 1.648 63.787 62.100 0.065 0.000 1.142 673 T CB -0.593 68.306 68.868 0.052 0.000 0.866 673 T HN 0.391 nan 8.240 nan 0.000 0.444 674 E N 1.390 121.598 120.200 0.014 0.000 2.107 674 E HA 0.076 4.418 4.350 -0.014 0.000 0.191 674 E C 2.304 178.903 176.600 -0.001 0.000 0.982 674 E CA 0.743 57.142 56.400 -0.000 0.000 0.809 674 E CB -0.425 29.264 29.700 -0.019 0.000 0.756 674 E HN 0.412 nan 8.360 nan 0.000 0.459 675 L N 0.823 122.042 121.223 -0.008 0.000 2.079 675 L HA -0.195 4.137 4.340 -0.014 0.000 0.210 675 L C 2.453 179.343 176.870 0.033 0.000 1.081 675 L CA 0.796 55.644 54.840 0.013 0.000 0.752 675 L CB -0.398 41.663 42.059 0.002 0.000 0.896 675 L HN 0.068 nan 8.230 nan 0.000 0.433 676 V N -1.041 118.890 119.914 0.028 0.000 2.427 676 V HA -0.292 3.819 4.120 -0.014 0.000 0.248 676 V C 2.521 178.629 176.094 0.024 0.000 1.051 676 V CA 1.758 64.070 62.300 0.020 0.000 1.048 676 V CB -0.401 31.433 31.823 0.017 0.000 0.666 676 V HN 0.571 nan 8.190 nan 0.000 0.456 677 C N -0.475 118.839 119.300 0.024 0.000 2.446 677 C HA -0.086 4.365 4.460 -0.014 0.000 0.277 677 C C 3.077 178.083 174.990 0.027 0.000 1.275 677 C CA 1.113 60.145 59.018 0.024 0.000 1.727 677 C CB -1.000 26.752 27.740 0.019 0.000 2.010 677 C HN 0.584 nan 8.230 nan 0.000 0.486 678 S N 1.131 116.845 115.700 0.024 0.000 2.355 678 S HA -0.089 4.372 4.470 -0.014 0.000 0.222 678 S C 1.789 176.414 174.600 0.041 0.000 1.031 678 S CA 1.003 59.218 58.200 0.024 0.000 0.993 678 S CB -0.383 62.824 63.200 0.012 0.000 0.859 678 S HN 0.365 nan 8.310 nan 0.000 0.453 679 L N 2.030 123.286 121.223 0.054 0.000 2.042 679 L HA -0.039 4.292 4.340 -0.014 0.000 0.210 679 L C 2.430 179.353 176.870 0.088 0.000 1.076 679 L CA 1.553 56.437 54.840 0.074 0.000 0.749 679 L CB -1.643 40.469 42.059 0.087 0.000 0.893 679 L HN 0.232 nan 8.230 nan 0.000 0.432 680 S N -0.524 115.216 115.700 0.067 0.000 2.368 680 S HA -0.163 4.299 4.470 -0.014 0.000 0.225 680 S C 1.555 176.226 174.600 0.119 0.000 1.030 680 S CA 1.140 59.394 58.200 0.089 0.000 0.999 680 S CB -0.263 62.967 63.200 0.050 0.000 0.844 680 S HN 0.451 nan 8.310 nan 0.000 0.459 681 D N 1.247 121.692 120.400 0.074 0.000 2.123 681 D HA -0.073 4.559 4.640 -0.014 0.000 0.196 681 D C 1.997 178.330 176.300 0.055 0.000 0.992 681 D CA 0.854 54.887 54.000 0.055 0.000 0.833 681 D CB -0.466 40.353 40.800 0.033 0.000 0.954 681 D HN 0.215 nan 8.370 nan 0.000 0.455 682 V N 0.323 120.275 119.914 0.064 0.000 2.548 682 V HA -0.225 3.887 4.120 -0.014 0.000 0.249 682 V C 2.099 178.228 176.094 0.059 0.000 1.055 682 V CA 1.079 63.408 62.300 0.048 0.000 1.065 682 V CB -0.582 31.268 31.823 0.045 0.000 0.681 682 V HN 0.176 nan 8.190 nan 0.000 0.462 683 Y N 1.013 121.304 120.300 -0.015 0.000 2.114 683 Y HA -0.239 4.305 4.550 -0.010 0.000 0.284 683 Y C 2.758 178.646 175.900 -0.020 0.000 1.143 683 Y CA 1.861 59.947 58.100 -0.023 0.000 1.135 683 Y CB -0.191 38.256 38.460 -0.022 0.000 0.980 683 Y HN 0.168 nan 8.280 nan 0.000 0.499 684 Q N -0.078 119.739 119.800 0.029 0.000 2.096 684 Q HA -0.248 4.084 4.340 -0.014 0.000 0.204 684 Q C 2.496 178.440 176.000 -0.094 0.000 0.982 684 Q CA 1.982 57.756 55.803 -0.048 0.000 0.850 684 Q CB -0.559 28.200 28.738 0.036 0.000 0.901 684 Q HN 0.609 nan 8.270 nan 0.000 0.422 685 M N 0.465 120.031 119.600 -0.057 0.000 2.065 685 M HA -0.204 4.267 4.480 -0.014 0.000 0.259 685 M C 1.892 178.137 176.300 -0.091 0.000 1.069 685 M CA 1.487 56.752 55.300 -0.058 0.000 1.110 685 M CB -0.166 32.415 32.600 -0.031 0.000 1.328 685 M HN 0.095 nan 8.290 nan 0.000 0.405 686 E N 0.101 120.230 120.200 -0.118 0.000 2.118 686 E HA -0.242 4.100 4.350 -0.014 0.000 0.195 686 E C 1.798 178.278 176.600 -0.200 0.000 0.992 686 E CA 1.227 57.541 56.400 -0.145 0.000 0.804 686 E CB -0.463 29.150 29.700 -0.145 0.000 0.741 686 E HN 0.502 nan 8.360 nan 0.000 0.458 687 K N 0.715 120.931 120.400 -0.307 0.000 2.057 687 K HA -0.169 4.143 4.320 -0.014 0.000 0.207 687 K C 1.498 177.998 176.600 -0.166 0.000 1.049 687 K CA 1.629 57.729 56.287 -0.312 0.000 0.931 687 K CB 0.113 32.352 32.500 -0.435 0.000 0.714 687 K HN -0.073 nan 8.250 nan 0.000 0.440 688 D N 0.723 121.047 120.400 -0.127 0.000 2.097 688 D HA -0.135 4.497 4.640 -0.014 0.000 0.197 688 D C 1.887 178.147 176.300 -0.067 0.000 0.984 688 D CA 0.913 54.866 54.000 -0.079 0.000 0.826 688 D CB -0.217 40.548 40.800 -0.059 0.000 0.973 688 D HN 0.147 nan 8.370 nan 0.000 0.460 689 I N 1.250 121.777 120.570 -0.071 0.000 2.185 689 I HA -0.282 3.880 4.170 -0.014 0.000 0.246 689 I C 2.129 178.213 176.117 -0.055 0.000 1.088 689 I CA 1.358 62.624 61.300 -0.057 0.000 1.347 689 I CB -0.203 37.763 38.000 -0.056 0.000 1.041 689 I HN -0.046 nan 8.210 nan 0.000 0.415 690 A N -1.287 121.491 122.820 -0.071 0.000 2.251 690 A HA 0.310 4.621 4.320 -0.014 0.000 0.209 690 A C 1.080 178.635 177.584 -0.049 0.000 1.187 690 A CA 0.399 52.400 52.037 -0.060 0.000 0.823 690 A CB -0.140 18.816 19.000 -0.074 0.000 0.846 690 A HN 0.320 nan 8.150 nan 0.000 0.486 691 M N 0.000 119.571 119.600 -0.049 0.000 2.572 691 M HA 0.000 4.472 4.480 -0.014 0.000 0.227 691 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 691 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 691 M HN 0.000 nan 8.290 nan 0.000 0.411