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 3cf0_1_G DATA FIRST_RESID 463 DATA SEQUENCE ALRETVVEVP QVTWEDIGGL EDVKRELQEL VQYPVEHPDK FLKFGMTPSK DATA SEQUENCE GVLFYGPPGC GKTLLAKAIA NECQANFISI KGPELLTMWF GESEANVREI DATA SEQUENCE FDKARQAAPC VLFFDELDSI AKARGGNIGD GGGAADRVIN QILTEMDGMS DATA SEQUENCE TKKNVFIIGA TNRPDIIDPA ILRPGRLDQL IYIPLPDEKS RVAILKANLR DATA SEQUENCE KSPVAKDVDL EFLAKMTNGF SGADLTEICQ RACKLAIRES IESEIXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXVPEIR RDHFEEAMRF ARRSVSDNDI RKYEMFAQTL DATA SEQUENCE Q 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 463 A HA 0.000 nan 4.320 nan 0.000 0.244 463 A C 0.000 177.607 177.584 0.039 0.000 1.274 463 A CA 0.000 52.056 52.037 0.032 0.000 0.836 463 A CB 0.000 19.017 19.000 0.028 0.000 0.831 464 L N 1.595 122.844 121.223 0.043 0.000 2.513 464 L HA 0.264 4.605 4.340 0.002 0.000 0.272 464 L C 1.104 177.998 176.870 0.039 0.000 1.187 464 L CA 0.265 55.134 54.840 0.049 0.000 0.895 464 L CB 0.235 42.325 42.059 0.052 0.000 1.147 464 L HN 0.544 nan 8.230 nan 0.000 0.483 465 R N 2.894 123.419 120.500 0.041 0.000 2.924 465 R HA -0.042 4.300 4.340 0.002 0.000 0.272 465 R C -0.329 175.987 176.300 0.026 0.000 1.012 465 R CA -0.330 55.790 56.100 0.033 0.000 1.171 465 R CB 0.434 30.756 30.300 0.036 0.000 1.086 465 R HN 0.708 nan 8.270 nan 0.000 0.489 466 E N 0.630 120.842 120.200 0.020 0.000 2.200 466 E HA 0.104 4.455 4.350 0.002 0.000 0.283 466 E C -1.159 175.445 176.600 0.006 0.000 1.015 466 E CA -0.066 56.342 56.400 0.014 0.000 0.819 466 E CB 1.265 30.972 29.700 0.012 0.000 1.081 466 E HN 0.453 nan 8.360 nan 0.000 0.397 467 T N 4.098 118.652 114.554 -0.000 0.000 2.769 467 T HA 0.191 4.543 4.350 0.002 0.000 0.293 467 T C -0.392 174.297 174.700 -0.019 0.000 0.931 467 T CA -0.265 61.823 62.100 -0.019 0.000 1.139 467 T CB 0.184 69.034 68.868 -0.029 0.000 0.881 467 T HN 0.216 nan 8.240 nan 0.000 0.532 468 V N 6.062 125.963 119.914 -0.021 0.000 2.294 468 V HA 0.221 4.342 4.120 0.002 0.000 0.272 468 V C 0.413 176.503 176.094 -0.007 0.000 1.027 468 V CA -0.738 61.559 62.300 -0.005 0.000 0.823 468 V CB 1.048 32.879 31.823 0.013 0.000 1.030 468 V HN 0.708 nan 8.190 nan 0.000 0.457 469 V N 5.515 125.425 119.914 -0.008 0.000 2.881 469 V HA 0.509 4.631 4.120 0.002 0.000 0.303 469 V C 0.240 176.356 176.094 0.036 0.000 1.070 469 V CA -0.213 62.089 62.300 0.003 0.000 1.074 469 V CB 1.086 32.906 31.823 -0.004 0.000 1.012 469 V HN 1.056 nan 8.190 nan 0.000 0.482 470 E N 1.425 121.668 120.200 0.071 0.000 2.429 470 E HA 0.592 4.944 4.350 0.002 0.000 0.280 470 E C -2.091 174.552 176.600 0.072 0.000 1.068 470 E CA -0.988 55.454 56.400 0.071 0.000 0.837 470 E CB 2.045 31.802 29.700 0.095 0.000 1.357 470 E HN 0.232 nan 8.360 nan 0.000 0.455 471 V N 0.907 120.834 119.914 0.021 0.000 2.370 471 V HA 0.361 4.482 4.120 0.002 0.000 0.283 471 V C -2.288 173.761 176.094 -0.075 0.000 1.023 471 V CA -1.900 60.392 62.300 -0.012 0.000 0.857 471 V CB 0.749 32.558 31.823 -0.024 0.000 0.985 471 V HN 0.578 nan 8.190 nan 0.000 0.443 472 P HA 0.069 nan 4.420 nan 0.000 0.266 472 P C 0.802 177.965 177.300 -0.228 0.000 1.215 472 P CA -0.091 62.830 63.100 -0.299 0.000 0.763 472 P CB 0.583 32.030 31.700 -0.422 0.000 0.806 473 Q N 3.068 122.742 119.800 -0.209 0.000 2.230 473 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 473 Q C 0.442 176.339 176.000 -0.172 0.000 0.963 473 Q CA 1.065 56.775 55.803 -0.155 0.000 0.866 473 Q CB -0.420 28.244 28.738 -0.123 0.000 0.931 473 Q HN 0.347 nan 8.270 nan 0.000 0.452 474 V N 2.345 122.120 119.914 -0.231 0.000 2.532 474 V HA 0.485 4.607 4.120 0.002 0.000 0.295 474 V C -0.231 175.687 176.094 -0.292 0.000 1.041 474 V CA 0.228 62.392 62.300 -0.227 0.000 0.926 474 V CB 1.698 33.383 31.823 -0.230 0.000 0.992 474 V HN 0.591 nan 8.190 nan 0.000 0.457 475 T N 1.791 116.196 114.554 -0.249 0.000 2.910 475 T HA 0.379 4.730 4.350 0.002 0.000 0.287 475 T C 0.525 175.082 174.700 -0.237 0.000 1.050 475 T CA -0.374 61.530 62.100 -0.327 0.000 1.011 475 T CB 1.144 69.905 68.868 -0.178 0.000 1.195 475 T HN 0.684 nan 8.240 nan 0.000 0.540 476 W N 0.459 121.731 121.300 -0.047 0.000 2.313 476 W HA -0.061 4.600 4.660 0.002 0.000 0.293 476 W C 2.220 178.714 176.519 -0.041 0.000 1.216 476 W CA 0.940 58.259 57.345 -0.043 0.000 1.223 476 W CB -0.502 28.940 29.460 -0.030 0.000 1.138 476 W HN 0.815 nan 8.180 nan 0.000 0.535 477 E N 0.122 120.421 120.200 0.166 0.000 2.153 477 E HA -0.184 4.168 4.350 0.002 0.000 0.194 477 E C 1.347 177.977 176.600 0.049 0.000 0.988 477 E CA 1.319 57.773 56.400 0.090 0.000 0.811 477 E CB -0.329 29.402 29.700 0.052 0.000 0.746 477 E HN 0.428 nan 8.360 nan 0.000 0.466 478 D N 0.248 120.661 120.400 0.021 0.000 2.355 478 D HA 0.012 4.653 4.640 0.002 0.000 0.218 478 D C 0.438 176.741 176.300 0.004 0.000 1.004 478 D CA 0.556 54.553 54.000 -0.005 0.000 0.880 478 D CB 0.452 41.225 40.800 -0.044 0.000 0.911 478 D HN 0.188 nan 8.370 nan 0.000 0.528 479 I N 1.414 122.006 120.570 0.037 0.000 2.312 479 I HA 0.225 4.396 4.170 0.002 0.000 0.290 479 I C 0.814 176.952 176.117 0.034 0.000 1.008 479 I CA -0.671 60.651 61.300 0.037 0.000 1.226 479 I CB 1.878 39.929 38.000 0.084 0.000 1.371 479 I HN -0.239 nan 8.210 nan 0.000 0.468 480 G N 4.169 112.973 108.800 0.007 0.000 2.370 480 G HA2 0.505 4.466 3.960 0.002 0.000 0.272 480 G HA3 0.505 4.466 3.960 0.002 0.000 0.272 480 G C 0.445 175.333 174.900 -0.020 0.000 1.208 480 G CA 0.461 45.559 45.100 -0.003 0.000 0.856 480 G HN 1.014 nan 8.290 nan 0.000 0.500 481 G N 1.102 109.887 108.800 -0.025 0.000 2.598 481 G HA2 -0.022 3.940 3.960 0.002 0.000 0.244 481 G HA3 -0.022 3.940 3.960 0.002 0.000 0.244 481 G C 0.575 175.441 174.900 -0.056 0.000 1.302 481 G CA -0.145 44.929 45.100 -0.044 0.000 0.903 481 G HN 1.834 nan 8.290 nan 0.000 0.575 482 L N -1.547 119.630 121.223 -0.076 0.000 3.717 482 L HA -0.202 4.139 4.340 0.002 0.000 0.411 482 L C 1.830 178.641 176.870 -0.099 0.000 1.233 482 L CA 1.161 55.945 54.840 -0.093 0.000 0.917 482 L CB -1.204 40.794 42.059 -0.101 0.000 1.902 482 L HN 0.689 nan 8.230 nan 0.000 0.894 483 E N 0.930 121.073 120.200 -0.096 0.000 2.051 483 E HA -0.185 4.166 4.350 0.002 0.000 0.192 483 E C 1.733 178.254 176.600 -0.132 0.000 0.991 483 E CA 1.722 58.049 56.400 -0.122 0.000 0.799 483 E CB -0.193 29.449 29.700 -0.097 0.000 0.748 483 E HN 0.794 nan 8.360 nan 0.000 0.449 484 D N 0.991 121.336 120.400 -0.093 0.000 2.133 484 D HA -0.174 4.467 4.640 0.002 0.000 0.192 484 D C 2.062 178.317 176.300 -0.075 0.000 1.001 484 D CA 2.287 56.243 54.000 -0.074 0.000 0.844 484 D CB -0.828 39.943 40.800 -0.048 0.000 0.944 484 D HN 0.304 nan 8.370 nan 0.000 0.447 485 V N -1.080 118.792 119.914 -0.071 0.000 2.548 485 V HA -0.102 4.019 4.120 0.002 0.000 0.249 485 V C 2.383 178.440 176.094 -0.063 0.000 1.055 485 V CA 1.153 63.433 62.300 -0.033 0.000 1.065 485 V CB -0.805 31.004 31.823 -0.023 0.000 0.681 485 V HN -0.054 nan 8.190 nan 0.000 0.462 486 K N 0.598 120.894 120.400 -0.173 0.000 2.032 486 K HA -0.199 4.122 4.320 0.002 0.000 0.209 486 K C 2.483 178.830 176.600 -0.422 0.000 1.048 486 K CA 2.195 58.227 56.287 -0.425 0.000 0.927 486 K CB -0.330 31.783 32.500 -0.646 0.000 0.712 486 K HN 0.506 nan 8.250 nan 0.000 0.441 487 R N 1.193 121.518 120.500 -0.293 0.000 2.070 487 R HA -0.165 4.176 4.340 0.002 0.000 0.233 487 R C 2.225 178.416 176.300 -0.182 0.000 1.137 487 R CA 1.553 57.520 56.100 -0.223 0.000 0.945 487 R CB -0.063 30.147 30.300 -0.150 0.000 0.845 487 R HN 0.073 nan 8.270 nan 0.000 0.430 488 E N 0.764 120.896 120.200 -0.114 0.000 2.118 488 E HA -0.205 4.146 4.350 0.002 0.000 0.195 488 E C 2.036 178.609 176.600 -0.046 0.000 0.992 488 E CA 1.234 57.594 56.400 -0.067 0.000 0.804 488 E CB -0.156 29.546 29.700 0.004 0.000 0.741 488 E HN 0.428 nan 8.360 nan 0.000 0.458 489 L N 0.371 121.601 121.223 0.012 0.000 2.017 489 L HA -0.233 4.108 4.340 0.002 0.000 0.208 489 L C 2.741 179.609 176.870 -0.004 0.000 1.073 489 L CA 1.291 56.190 54.840 0.099 0.000 0.745 489 L CB -0.329 41.889 42.059 0.266 0.000 0.894 489 L HN 0.180 nan 8.230 nan 0.000 0.432 490 Q N -0.186 119.573 119.800 -0.069 0.000 2.061 490 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 490 Q C 1.967 177.714 176.000 -0.422 0.000 0.984 490 Q CA 1.759 57.488 55.803 -0.124 0.000 0.846 490 Q CB -0.161 28.507 28.738 -0.117 0.000 0.902 490 Q HN 0.538 nan 8.270 nan 0.000 0.421 491 E N 0.225 120.043 120.200 -0.635 0.000 2.331 491 E HA -0.158 4.193 4.350 0.002 0.000 0.199 491 E C 1.700 178.098 176.600 -0.337 0.000 1.008 491 E CA 0.616 56.468 56.400 -0.914 0.000 0.843 491 E CB 0.032 29.398 29.700 -0.557 0.000 0.761 491 E HN 0.364 nan 8.360 nan 0.000 0.507 492 L N -0.277 120.824 121.223 -0.203 0.000 2.463 492 L HA 0.002 4.343 4.340 0.002 0.000 0.219 492 L C 2.040 178.726 176.870 -0.306 0.000 1.088 492 L CA 0.202 54.969 54.840 -0.122 0.000 0.849 492 L CB 0.426 42.470 42.059 -0.026 0.000 1.012 492 L HN 0.106 nan 8.230 nan 0.000 0.468 493 V N -5.710 114.005 119.914 -0.331 0.000 3.137 493 V HA 0.098 4.219 4.120 0.002 0.000 0.236 493 V C 2.014 178.013 176.094 -0.159 0.000 1.260 493 V CA -0.245 61.813 62.300 -0.403 0.000 1.244 493 V CB -0.151 31.371 31.823 -0.502 0.000 1.016 493 V HN 0.130 nan 8.190 nan 0.000 0.477 494 Q N 0.471 120.262 119.800 -0.016 0.000 1.975 494 Q HA -0.162 4.179 4.340 0.002 0.000 0.205 494 Q C 2.292 178.466 176.000 0.291 0.000 0.990 494 Q CA 2.661 58.565 55.803 0.169 0.000 0.845 494 Q CB -0.750 28.188 28.738 0.333 0.000 0.913 494 Q HN 0.812 nan 8.270 nan 0.000 0.420 495 Y N 1.106 121.458 120.300 0.087 0.000 2.114 495 Y HA -0.195 4.357 4.550 0.002 0.000 0.282 495 Y C -0.149 175.670 175.900 -0.136 0.000 1.165 495 Y CA 0.842 59.070 58.100 0.214 0.000 1.148 495 Y CB -1.600 37.100 38.460 0.400 0.000 0.972 495 Y HN 0.274 nan 8.280 nan 0.000 0.504 496 P HA -0.166 nan 4.420 nan 0.000 0.216 496 P C 1.775 178.839 177.300 -0.393 0.000 1.150 496 P CA 1.445 63.916 63.100 -1.047 0.000 0.837 496 P CB -0.110 31.122 31.700 -0.780 0.000 0.786 497 V N 0.189 119.992 119.914 -0.185 0.000 2.379 497 V HA -0.085 4.036 4.120 0.002 0.000 0.243 497 V C 2.065 178.118 176.094 -0.067 0.000 1.035 497 V CA 1.776 64.017 62.300 -0.097 0.000 1.035 497 V CB -0.760 31.023 31.823 -0.067 0.000 0.673 497 V HN 0.010 nan 8.190 nan 0.000 0.457 498 E N -1.412 118.766 120.200 -0.037 0.000 2.474 498 E HA 0.080 4.431 4.350 0.002 0.000 0.194 498 E C 0.211 176.567 176.600 -0.408 0.000 1.041 498 E CA 0.165 56.475 56.400 -0.151 0.000 0.874 498 E CB 0.171 29.813 29.700 -0.098 0.000 0.914 498 E HN 0.667 nan 8.360 nan 0.000 0.498 499 H N -1.154 117.932 119.070 0.027 0.000 2.779 499 H HA 0.145 4.702 4.556 0.002 0.000 0.230 499 H C -2.063 173.348 175.328 0.139 0.000 1.365 499 H CA -1.351 54.748 56.048 0.084 0.000 1.086 499 H CB 0.794 30.629 29.762 0.122 0.000 2.038 499 H HN 0.093 nan 8.280 nan 0.000 0.558 500 P HA -0.175 nan 4.420 nan 0.000 0.219 500 P C 1.481 178.893 177.300 0.187 0.000 1.146 500 P CA 1.338 64.496 63.100 0.096 0.000 0.808 500 P CB 0.294 32.009 31.700 0.025 0.000 0.779 501 D N 0.543 121.036 120.400 0.156 0.000 2.104 501 D HA -0.210 4.431 4.640 0.002 0.000 0.194 501 D C 1.518 177.918 176.300 0.167 0.000 0.994 501 D CA 1.633 55.712 54.000 0.131 0.000 0.830 501 D CB -0.919 39.932 40.800 0.086 0.000 0.959 501 D HN 0.114 nan 8.370 nan 0.000 0.452 502 K N -0.626 119.933 120.400 0.265 0.000 2.211 502 K HA 0.072 4.394 4.320 0.002 0.000 0.203 502 K C 2.033 178.824 176.600 0.318 0.000 1.050 502 K CA 0.584 57.028 56.287 0.263 0.000 0.945 502 K CB -0.376 32.295 32.500 0.284 0.000 0.732 502 K HN 0.178 nan 8.250 nan 0.000 0.451 503 F N -0.395 119.668 119.950 0.189 0.000 2.234 503 F HA -0.097 4.431 4.527 0.002 0.000 0.296 503 F C 1.513 177.397 175.800 0.139 0.000 1.089 503 F CA 0.291 58.401 58.000 0.183 0.000 1.343 503 F CB 0.033 39.121 39.000 0.146 0.000 1.040 503 F HN -0.086 nan 8.300 nan 0.000 0.498 504 L N 0.263 121.649 121.223 0.271 0.000 2.109 504 L HA -0.132 4.209 4.340 0.002 0.000 0.207 504 L C 2.060 178.971 176.870 0.068 0.000 1.086 504 L CA 1.553 56.481 54.840 0.146 0.000 0.760 504 L CB -1.042 41.081 42.059 0.107 0.000 0.910 504 L HN -0.013 nan 8.230 nan 0.000 0.437 505 K N -1.010 119.399 120.400 0.016 0.000 2.002 505 K HA -0.134 4.188 4.320 0.002 0.000 0.209 505 K C 1.897 178.369 176.600 -0.212 0.000 1.048 505 K CA 1.580 57.773 56.287 -0.157 0.000 0.930 505 K CB -0.291 32.020 32.500 -0.315 0.000 0.714 505 K HN 0.103 nan 8.250 nan 0.000 0.438 506 F N -0.560 119.383 119.950 -0.012 0.000 2.710 506 F HA 0.092 4.620 4.527 0.002 0.000 0.298 506 F C 1.775 177.564 175.800 -0.018 0.000 1.137 506 F CA 0.873 58.851 58.000 -0.037 0.000 1.444 506 F CB 0.372 39.313 39.000 -0.097 0.000 1.111 506 F HN 0.324 nan 8.300 nan 0.000 0.580 507 G N 0.779 109.673 108.800 0.158 0.000 2.729 507 G HA2 -0.366 3.595 3.960 0.002 0.000 0.216 507 G HA3 -0.366 3.595 3.960 0.002 0.000 0.216 507 G C 0.666 175.645 174.900 0.133 0.000 1.252 507 G CA -0.066 45.106 45.100 0.121 0.000 0.751 507 G HN 0.336 nan 8.290 nan 0.000 0.527 508 M N 2.733 122.404 119.600 0.117 0.000 2.255 508 M HA 0.477 4.958 4.480 0.002 0.000 0.356 508 M C 0.524 176.946 176.300 0.203 0.000 1.338 508 M CA 1.089 56.454 55.300 0.108 0.000 0.962 508 M CB 0.135 32.757 32.600 0.037 0.000 1.877 508 M HN 0.696 nan 8.290 nan 0.000 0.463 509 T N 2.292 116.964 114.554 0.196 0.000 2.907 509 T HA 0.781 5.132 4.350 0.002 0.000 0.284 509 T C -2.303 172.554 174.700 0.261 0.000 1.004 509 T CA -1.486 60.757 62.100 0.238 0.000 1.063 509 T CB 0.748 69.707 68.868 0.152 0.000 0.992 509 T HN 0.624 nan 8.240 nan 0.000 0.483 510 P HA 0.343 nan 4.420 nan 0.000 0.277 510 P C -0.471 176.945 177.300 0.193 0.000 1.276 510 P CA -0.753 62.495 63.100 0.247 0.000 0.788 510 P CB 0.300 32.043 31.700 0.072 0.000 1.114 511 S N -1.084 114.746 115.700 0.216 0.000 2.565 511 S HA 0.328 4.799 4.470 0.002 0.000 0.290 511 S C 0.748 175.544 174.600 0.327 0.000 1.150 511 S CA -0.829 57.509 58.200 0.230 0.000 1.058 511 S CB 1.542 64.872 63.200 0.217 0.000 1.032 511 S HN 0.249 nan 8.310 nan 0.000 0.510 512 K N 0.997 121.518 120.400 0.201 0.000 2.211 512 K HA 0.158 4.479 4.320 0.002 0.000 0.203 512 K C 1.034 177.588 176.600 -0.077 0.000 1.050 512 K CA 0.896 57.270 56.287 0.146 0.000 0.945 512 K CB -0.272 32.267 32.500 0.066 0.000 0.732 512 K HN 0.859 nan 8.250 nan 0.000 0.451 513 G N -0.531 108.163 108.800 -0.177 0.000 2.342 513 G HA2 0.388 4.349 3.960 0.002 0.000 0.297 513 G HA3 0.388 4.349 3.960 0.002 0.000 0.297 513 G C -1.860 172.873 174.900 -0.278 0.000 1.313 513 G CA -0.726 43.979 45.100 -0.658 0.000 0.830 513 G HN -0.113 nan 8.290 nan 0.000 0.506 514 V N 0.136 119.854 119.914 -0.326 0.000 2.969 514 V HA 0.609 4.730 4.120 0.002 0.000 0.304 514 V C -0.987 174.961 176.094 -0.242 0.000 1.192 514 V CA -0.687 61.496 62.300 -0.196 0.000 0.962 514 V CB 2.131 33.827 31.823 -0.211 0.000 1.045 514 V HN 0.797 nan 8.190 nan 0.000 0.428 515 L N 4.572 125.724 121.223 -0.119 0.000 2.316 515 L HA 0.602 4.943 4.340 0.002 0.000 0.280 515 L C -1.034 175.910 176.870 0.122 0.000 1.006 515 L CA -0.342 54.484 54.840 -0.022 0.000 0.836 515 L CB 0.917 43.022 42.059 0.077 0.000 1.221 515 L HN 0.580 nan 8.230 nan 0.000 0.418 516 F N 5.049 125.136 119.950 0.228 0.000 2.456 516 F HA 0.250 4.779 4.527 0.002 0.000 0.358 516 F C 0.139 176.106 175.800 0.280 0.000 1.095 516 F CA -0.583 57.539 58.000 0.203 0.000 1.216 516 F CB 0.485 39.591 39.000 0.176 0.000 1.125 516 F HN 0.439 nan 8.300 nan 0.000 0.549 517 Y N 0.676 121.203 120.300 0.377 0.000 2.605 517 Y HA 0.970 5.521 4.550 0.002 0.000 0.343 517 Y C -0.260 175.843 175.900 0.339 0.000 1.036 517 Y CA -1.401 56.890 58.100 0.318 0.000 1.065 517 Y CB 1.981 40.618 38.460 0.294 0.000 1.288 517 Y HN 0.809 nan 8.280 nan 0.000 0.481 518 G N 0.552 109.544 108.800 0.320 0.000 2.350 518 G HA2 0.312 4.274 3.960 0.002 0.000 0.304 518 G HA3 0.312 4.274 3.960 0.002 0.000 0.304 518 G C -3.537 171.121 174.900 -0.403 0.000 1.421 518 G CA -1.183 43.880 45.100 -0.061 0.000 0.934 518 G HN 0.533 nan 8.290 nan 0.000 0.632 519 P HA 0.305 nan 4.420 nan 0.000 0.271 519 P C -2.687 174.516 177.300 -0.161 0.000 1.233 519 P CA -0.881 61.889 63.100 -0.550 0.000 0.789 519 P CB -0.131 31.322 31.700 -0.412 0.000 0.951 520 P HA 0.197 nan 4.420 nan 0.000 0.275 520 P C 0.565 177.858 177.300 -0.013 0.000 1.227 520 P CA 0.736 63.847 63.100 0.019 0.000 0.781 520 P CB 0.069 31.804 31.700 0.058 0.000 0.906 521 G N 1.641 110.437 108.800 -0.007 0.000 2.203 521 G HA2 -0.218 3.743 3.960 0.002 0.000 0.231 521 G HA3 -0.218 3.743 3.960 0.002 0.000 0.231 521 G C 0.340 175.216 174.900 -0.039 0.000 1.058 521 G CA -0.132 44.961 45.100 -0.013 0.000 0.781 521 G HN 0.586 nan 8.290 nan 0.000 0.496 522 C N -0.578 118.682 119.300 -0.066 0.000 3.642 522 C HA 0.651 5.113 4.460 0.002 0.000 0.305 522 C C 1.947 176.864 174.990 -0.122 0.000 1.492 522 C CA 0.411 59.365 59.018 -0.106 0.000 1.809 522 C CB -0.200 27.441 27.740 -0.165 0.000 2.639 522 C HN 2.186 nan 8.230 nan 0.000 0.672 523 G N 1.559 110.302 108.800 -0.094 0.000 2.131 523 G HA2 -0.210 3.751 3.960 0.002 0.000 0.201 523 G HA3 -0.210 3.751 3.960 0.002 0.000 0.201 523 G C 0.775 175.579 174.900 -0.161 0.000 1.000 523 G CA 0.339 45.373 45.100 -0.109 0.000 0.680 523 G HN 0.489 nan 8.290 nan 0.000 0.514 524 K N -0.451 119.873 120.400 -0.126 0.000 2.097 524 K HA -0.065 4.256 4.320 0.002 0.000 0.206 524 K C 2.584 179.212 176.600 0.046 0.000 1.049 524 K CA 1.823 58.051 56.287 -0.099 0.000 0.933 524 K CB -0.172 32.403 32.500 0.126 0.000 0.717 524 K HN 0.385 nan 8.250 nan 0.000 0.442 525 T N 1.849 116.437 114.554 0.058 0.000 2.737 525 T HA -0.049 4.302 4.350 0.002 0.000 0.265 525 T C 1.825 176.402 174.700 -0.206 0.000 1.038 525 T CA 0.830 62.878 62.100 -0.086 0.000 1.144 525 T CB -0.126 68.775 68.868 0.055 0.000 0.866 525 T HN 0.098 nan 8.240 nan 0.000 0.434 526 L N 0.623 121.759 121.223 -0.146 0.000 2.013 526 L HA -0.128 4.213 4.340 0.002 0.000 0.212 526 L C 2.564 179.322 176.870 -0.187 0.000 1.073 526 L CA 1.428 56.166 54.840 -0.171 0.000 0.753 526 L CB -0.827 41.163 42.059 -0.115 0.000 0.890 526 L HN 0.269 nan 8.230 nan 0.000 0.432 527 L N -0.209 120.930 121.223 -0.141 0.000 2.043 527 L HA -0.243 4.098 4.340 0.002 0.000 0.212 527 L C 2.872 179.751 176.870 0.014 0.000 1.075 527 L CA 1.394 56.204 54.840 -0.049 0.000 0.752 527 L CB -0.692 41.254 42.059 -0.188 0.000 0.891 527 L HN 0.279 nan 8.230 nan 0.000 0.432 528 A N -0.428 122.377 122.820 -0.024 0.000 1.969 528 A HA -0.195 4.126 4.320 0.002 0.000 0.218 528 A C 2.314 179.837 177.584 -0.103 0.000 1.169 528 A CA 1.581 53.609 52.037 -0.014 0.000 0.635 528 A CB -0.243 18.422 19.000 -0.557 0.000 0.810 528 A HN 0.327 nan 8.150 nan 0.000 0.445 529 K N -0.500 119.670 120.400 -0.383 0.000 2.021 529 K HA 0.108 4.429 4.320 0.002 0.000 0.205 529 K C 2.414 178.726 176.600 -0.481 0.000 1.047 529 K CA 0.896 56.789 56.287 -0.658 0.000 0.943 529 K CB -0.321 31.701 32.500 -0.797 0.000 0.725 529 K HN 0.368 nan 8.250 nan 0.000 0.439 530 A N 1.654 124.175 122.820 -0.498 0.000 1.892 530 A HA -0.229 4.092 4.320 0.002 0.000 0.218 530 A C 2.160 179.225 177.584 -0.865 0.000 1.188 530 A CA 1.661 53.246 52.037 -0.754 0.000 0.631 530 A CB -0.692 17.760 19.000 -0.913 0.000 0.822 530 A HN 0.328 nan 8.150 nan 0.000 0.447 531 I N -0.085 120.145 120.570 -0.567 0.000 2.151 531 I HA -0.265 3.907 4.170 0.002 0.000 0.243 531 I C 2.614 178.661 176.117 -0.117 0.000 1.080 531 I CA 1.716 62.898 61.300 -0.197 0.000 1.339 531 I CB -0.493 37.617 38.000 0.183 0.000 1.039 531 I HN 0.314 nan 8.210 nan 0.000 0.409 532 A N 0.149 122.922 122.820 -0.078 0.000 1.902 532 A HA -0.310 4.011 4.320 0.002 0.000 0.217 532 A C 2.195 179.726 177.584 -0.088 0.000 1.181 532 A CA 2.230 54.265 52.037 -0.003 0.000 0.623 532 A CB -1.361 17.720 19.000 0.133 0.000 0.818 532 A HN 0.720 nan 8.150 nan 0.000 0.443 533 N N -0.460 118.113 118.700 -0.211 0.000 2.142 533 N HA -0.221 4.521 4.740 0.002 0.000 0.186 533 N C 1.693 177.096 175.510 -0.178 0.000 1.023 533 N CA 1.708 54.632 53.050 -0.211 0.000 0.852 533 N CB -0.238 38.071 38.487 -0.297 0.000 0.998 533 N HN 0.506 nan 8.380 nan 0.000 0.424 534 E N 0.433 120.491 120.200 -0.238 0.000 2.038 534 E HA -0.147 4.204 4.350 0.002 0.000 0.195 534 E C 1.176 177.779 176.600 0.006 0.000 1.000 534 E CA 1.576 57.923 56.400 -0.089 0.000 0.803 534 E CB -0.735 28.986 29.700 0.036 0.000 0.750 534 E HN 0.452 nan 8.360 nan 0.000 0.448 535 C N 1.556 120.862 119.300 0.009 0.000 2.479 535 C HA 0.026 4.488 4.460 0.002 0.000 0.292 535 C C 0.225 175.218 174.990 0.004 0.000 1.497 535 C CA 0.212 59.243 59.018 0.021 0.000 1.714 535 C CB -1.610 26.140 27.740 0.016 0.000 1.610 535 C HN 0.455 nan 8.230 nan 0.000 0.589 536 Q N -1.012 118.779 119.800 -0.016 0.000 2.423 536 Q HA -0.223 4.118 4.340 0.002 0.000 0.332 536 Q C 0.077 176.074 176.000 -0.005 0.000 1.355 536 Q CA 1.187 56.979 55.803 -0.018 0.000 0.947 536 Q CB -1.472 27.260 28.738 -0.009 0.000 1.189 536 Q HN 0.827 nan 8.270 nan 0.000 0.418 537 A N 0.327 123.149 122.820 0.002 0.000 2.346 537 A HA 0.732 5.054 4.320 0.002 0.000 0.313 537 A C 0.354 177.965 177.584 0.046 0.000 1.140 537 A CA -0.703 51.350 52.037 0.027 0.000 0.826 537 A CB 0.894 19.920 19.000 0.042 0.000 1.332 537 A HN 0.239 nan 8.150 nan 0.000 0.457 538 N N -0.439 118.293 118.700 0.053 0.000 2.444 538 N HA 0.429 5.171 4.740 0.002 0.000 0.255 538 N C -1.448 174.147 175.510 0.141 0.000 1.255 538 N CA 0.494 53.589 53.050 0.075 0.000 0.933 538 N CB 0.802 39.311 38.487 0.036 0.000 1.143 538 N HN 0.522 nan 8.380 nan 0.000 0.453 539 F N 1.253 121.177 119.950 -0.044 0.000 2.579 539 F HA 0.510 5.038 4.527 0.002 0.000 0.325 539 F C -1.188 174.579 175.800 -0.054 0.000 1.162 539 F CA -0.749 57.221 58.000 -0.050 0.000 0.946 539 F CB 0.697 39.658 39.000 -0.066 0.000 1.211 539 F HN 0.277 nan 8.300 nan 0.000 0.447 540 I N 4.575 124.793 120.570 -0.587 0.000 2.404 540 I HA 0.378 4.549 4.170 0.002 0.000 0.293 540 I C -0.384 175.271 176.117 -0.771 0.000 0.992 540 I CA -0.786 60.209 61.300 -0.508 0.000 1.149 540 I CB 2.001 39.783 38.000 -0.363 0.000 1.315 540 I HN 0.570 nan 8.210 nan 0.000 0.446 541 S N 7.164 122.583 115.700 -0.468 0.000 2.474 541 S HA 0.617 5.088 4.470 0.002 0.000 0.321 541 S C -0.774 173.701 174.600 -0.208 0.000 1.080 541 S CA -0.479 57.564 58.200 -0.261 0.000 1.106 541 S CB 0.346 63.623 63.200 0.129 0.000 0.984 541 S HN 0.400 nan 8.310 nan 0.000 0.464 542 I N 5.478 125.844 120.570 -0.339 0.000 2.321 542 I HA 0.403 4.574 4.170 0.002 0.000 0.291 542 I C 0.444 176.501 176.117 -0.101 0.000 0.998 542 I CA -0.075 61.115 61.300 -0.184 0.000 1.227 542 I CB 1.423 39.329 38.000 -0.157 0.000 1.368 542 I HN 0.637 nan 8.210 nan 0.000 0.466 543 K N 3.257 123.648 120.400 -0.016 0.000 2.632 543 K HA 0.520 4.841 4.320 0.002 0.000 0.267 543 K C 1.294 177.911 176.600 0.029 0.000 1.028 543 K CA -0.389 55.901 56.287 0.006 0.000 1.045 543 K CB 0.243 32.768 32.500 0.042 0.000 1.400 543 K HN 0.614 nan 8.250 nan 0.000 0.522 544 G N 1.138 109.956 108.800 0.030 0.000 2.453 544 G HA2 -0.149 3.813 3.960 0.002 0.000 0.215 544 G HA3 -0.149 3.813 3.960 0.002 0.000 0.215 544 G C -1.153 173.779 174.900 0.053 0.000 1.201 544 G CA 0.788 45.905 45.100 0.028 0.000 0.784 544 G HN 0.395 nan 8.290 nan 0.000 0.545 545 P HA -0.027 nan 4.420 nan 0.000 0.218 545 P C 1.498 178.862 177.300 0.108 0.000 1.148 545 P CA 1.409 64.570 63.100 0.101 0.000 0.822 545 P CB 0.083 31.835 31.700 0.087 0.000 0.784 546 E N -0.219 120.031 120.200 0.084 0.000 2.047 546 E HA -0.146 4.206 4.350 0.002 0.000 0.191 546 E C 1.863 178.523 176.600 0.101 0.000 0.987 546 E CA 0.897 57.349 56.400 0.088 0.000 0.799 546 E CB -0.670 29.071 29.700 0.068 0.000 0.752 546 E HN 0.091 nan 8.360 nan 0.000 0.449 547 L N 0.519 121.795 121.223 0.087 0.000 2.042 547 L HA -0.228 4.113 4.340 0.002 0.000 0.210 547 L C 2.592 179.517 176.870 0.092 0.000 1.076 547 L CA 1.029 55.910 54.840 0.069 0.000 0.749 547 L CB -0.428 41.637 42.059 0.010 0.000 0.893 547 L HN 0.243 nan 8.230 nan 0.000 0.432 548 L N -0.954 120.330 121.223 0.101 0.000 2.083 548 L HA -0.203 4.138 4.340 0.002 0.000 0.209 548 L C 2.641 179.688 176.870 0.295 0.000 1.083 548 L CA 1.378 56.310 54.840 0.153 0.000 0.752 548 L CB -0.706 41.473 42.059 0.199 0.000 0.899 548 L HN 0.281 nan 8.230 nan 0.000 0.433 549 T N -0.363 114.353 114.554 0.269 0.000 2.684 549 T HA -0.259 4.092 4.350 0.002 0.000 0.267 549 T C 1.854 176.676 174.700 0.202 0.000 1.036 549 T CA 1.592 63.846 62.100 0.256 0.000 1.148 549 T CB -0.198 68.767 68.868 0.162 0.000 0.863 549 T HN 0.257 nan 8.240 nan 0.000 0.436 550 M N -0.863 118.831 119.600 0.157 0.000 2.358 550 M HA -0.041 4.440 4.480 0.002 0.000 0.264 550 M C 2.068 178.447 176.300 0.132 0.000 1.064 550 M CA 1.260 56.633 55.300 0.122 0.000 1.093 550 M CB -0.196 32.468 32.600 0.107 0.000 1.401 550 M HN 0.408 nan 8.290 nan 0.000 0.440 551 W N 0.146 121.414 121.300 -0.053 0.000 2.480 551 W HA -0.055 4.604 4.660 -0.000 0.000 0.299 551 W C 1.549 177.999 176.519 -0.116 0.000 1.187 551 W CA 1.111 58.367 57.345 -0.148 0.000 1.347 551 W CB -0.345 28.941 29.460 -0.292 0.000 1.121 551 W HN 0.021 nan 8.180 nan 0.000 0.533 552 F N 0.552 120.486 119.950 -0.025 0.000 2.163 552 F HA 0.089 4.616 4.527 0.001 0.000 0.297 552 F C 2.567 178.256 175.800 -0.184 0.000 1.094 552 F CA 1.893 59.773 58.000 -0.200 0.000 1.290 552 F CB -1.229 37.758 39.000 -0.022 0.000 1.017 552 F HN -0.038 nan 8.300 nan 0.000 0.483 553 G N -1.010 107.859 108.800 0.114 0.000 2.920 553 G HA2 -0.022 3.940 3.960 0.002 0.000 0.208 553 G HA3 -0.022 3.940 3.960 0.002 0.000 0.208 553 G C 0.484 175.372 174.900 -0.020 0.000 1.159 553 G CA 0.194 45.316 45.100 0.036 0.000 0.784 553 G HN 0.409 nan 8.290 nan 0.000 0.535 554 E N -0.362 119.795 120.200 -0.072 0.000 2.722 554 E HA -0.210 4.141 4.350 0.002 0.000 0.265 554 E C 0.377 176.963 176.600 -0.023 0.000 1.081 554 E CA 0.628 56.980 56.400 -0.079 0.000 0.781 554 E CB -1.684 27.963 29.700 -0.089 0.000 1.372 554 E HN 0.624 nan 8.360 nan 0.000 0.423 555 S N -0.093 115.612 115.700 0.007 0.000 2.694 555 S HA 0.177 4.648 4.470 0.002 0.000 0.211 555 S C 0.913 175.535 174.600 0.036 0.000 1.328 555 S CA -0.534 57.679 58.200 0.021 0.000 1.236 555 S CB 0.513 63.731 63.200 0.031 0.000 1.121 555 S HN 0.318 nan 8.310 nan 0.000 0.517 556 E N 1.343 121.561 120.200 0.030 0.000 2.435 556 E HA 0.068 4.419 4.350 0.002 0.000 0.195 556 E C 1.535 178.156 176.600 0.036 0.000 1.029 556 E CA 0.729 57.153 56.400 0.040 0.000 0.865 556 E CB -0.509 29.211 29.700 0.035 0.000 0.833 556 E HN 0.624 nan 8.360 nan 0.000 0.510 557 A N 2.149 124.985 122.820 0.027 0.000 1.986 557 A HA -0.266 4.055 4.320 0.002 0.000 0.220 557 A C 1.827 179.439 177.584 0.047 0.000 1.171 557 A CA 1.839 53.892 52.037 0.027 0.000 0.640 557 A CB -1.029 17.982 19.000 0.018 0.000 0.811 557 A HN 0.329 nan 8.150 nan 0.000 0.451 558 N N -0.416 118.318 118.700 0.056 0.000 2.513 558 N HA -0.071 4.671 4.740 0.002 0.000 0.187 558 N C 1.233 176.809 175.510 0.109 0.000 1.056 558 N CA 1.032 54.125 53.050 0.072 0.000 0.907 558 N CB -0.257 38.270 38.487 0.068 0.000 0.954 558 N HN 0.311 nan 8.380 nan 0.000 0.445 559 V N 0.428 120.417 119.914 0.125 0.000 2.427 559 V HA -0.206 3.915 4.120 0.002 0.000 0.248 559 V C 2.329 178.604 176.094 0.302 0.000 1.051 559 V CA 1.368 63.797 62.300 0.216 0.000 1.048 559 V CB -0.431 31.491 31.823 0.165 0.000 0.666 559 V HN 0.300 nan 8.190 nan 0.000 0.456 560 R N 0.513 121.115 120.500 0.170 0.000 2.094 560 R HA -0.243 4.098 4.340 0.002 0.000 0.239 560 R C 2.465 178.868 176.300 0.172 0.000 1.137 560 R CA 2.249 58.435 56.100 0.144 0.000 0.943 560 R CB -0.499 29.839 30.300 0.064 0.000 0.850 560 R HN 0.538 nan 8.270 nan 0.000 0.433 561 E N 0.774 121.047 120.200 0.121 0.000 2.070 561 E HA -0.230 4.121 4.350 0.002 0.000 0.197 561 E C 2.014 178.670 176.600 0.093 0.000 1.004 561 E CA 2.019 58.474 56.400 0.091 0.000 0.805 561 E CB -0.234 29.504 29.700 0.063 0.000 0.744 561 E HN 0.525 nan 8.360 nan 0.000 0.451 562 I N 0.010 120.642 120.570 0.104 0.000 2.151 562 I HA -0.300 3.872 4.170 0.002 0.000 0.243 562 I C 2.441 178.549 176.117 -0.015 0.000 1.080 562 I CA 1.379 62.697 61.300 0.029 0.000 1.339 562 I CB -0.425 37.601 38.000 0.044 0.000 1.039 562 I HN 0.056 nan 8.210 nan 0.000 0.409 563 F N 0.995 120.976 119.950 0.052 0.000 2.186 563 F HA -0.213 4.315 4.527 0.002 0.000 0.299 563 F C 2.272 178.087 175.800 0.025 0.000 1.090 563 F CA 1.463 59.490 58.000 0.046 0.000 1.307 563 F CB -0.411 38.621 39.000 0.053 0.000 1.019 563 F HN 0.092 nan 8.300 nan 0.000 0.489 564 D N 0.273 120.787 120.400 0.190 0.000 2.103 564 D HA -0.244 4.397 4.640 0.002 0.000 0.190 564 D C 2.116 178.449 176.300 0.054 0.000 0.997 564 D CA 1.452 55.513 54.000 0.102 0.000 0.833 564 D CB -0.540 40.306 40.800 0.078 0.000 0.961 564 D HN 0.138 nan 8.370 nan 0.000 0.447 565 K N 0.396 120.812 120.400 0.027 0.000 2.218 565 K HA -0.129 4.192 4.320 0.002 0.000 0.205 565 K C 1.840 178.422 176.600 -0.030 0.000 1.046 565 K CA 1.348 57.632 56.287 -0.006 0.000 0.933 565 K CB -0.036 32.451 32.500 -0.020 0.000 0.728 565 K HN 0.090 nan 8.250 nan 0.000 0.454 566 A N 0.610 123.398 122.820 -0.054 0.000 1.898 566 A HA -0.074 4.247 4.320 0.002 0.000 0.214 566 A C 2.095 179.671 177.584 -0.014 0.000 1.183 566 A CA 1.134 53.123 52.037 -0.081 0.000 0.622 566 A CB -0.421 18.473 19.000 -0.177 0.000 0.824 566 A HN 0.301 nan 8.150 nan 0.000 0.444 567 R N -0.535 119.984 120.500 0.032 0.000 2.073 567 R HA -0.169 4.173 4.340 0.002 0.000 0.234 567 R C 2.510 178.832 176.300 0.038 0.000 1.134 567 R CA 1.652 57.787 56.100 0.057 0.000 0.952 567 R CB -0.249 30.104 30.300 0.088 0.000 0.850 567 R HN 0.664 nan 8.270 nan 0.000 0.433 568 Q N 0.337 120.155 119.800 0.030 0.000 2.124 568 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 568 Q C 1.082 177.090 176.000 0.014 0.000 0.977 568 Q CA 1.862 57.678 55.803 0.022 0.000 0.850 568 Q CB -0.002 28.748 28.738 0.020 0.000 0.901 568 Q HN 0.387 nan 8.270 nan 0.000 0.429 569 A N 0.398 123.222 122.820 0.006 0.000 2.327 569 A HA 0.500 4.821 4.320 0.002 0.000 0.228 569 A C 0.744 178.334 177.584 0.010 0.000 1.275 569 A CA 0.403 52.443 52.037 0.004 0.000 0.875 569 A CB -0.425 18.571 19.000 -0.007 0.000 0.925 569 A HN 0.406 nan 8.150 nan 0.000 0.493 570 A N 1.430 124.260 122.820 0.017 0.000 2.511 570 A HA 0.490 4.811 4.320 0.002 0.000 0.242 570 A C -2.216 175.382 177.584 0.022 0.000 1.069 570 A CA -0.769 51.283 52.037 0.025 0.000 0.763 570 A CB -0.369 18.651 19.000 0.034 0.000 1.001 570 A HN 0.306 nan 8.150 nan 0.000 0.498 571 P HA 0.438 nan 4.420 nan 0.000 0.280 571 P C -0.856 176.467 177.300 0.038 0.000 1.244 571 P CA -0.269 62.850 63.100 0.032 0.000 0.784 571 P CB 0.807 32.521 31.700 0.024 0.000 0.913 572 C N 3.669 123.000 119.300 0.052 0.000 2.811 572 C HA 0.470 4.931 4.460 0.002 0.000 0.352 572 C C -0.556 174.476 174.990 0.071 0.000 1.098 572 C CA -0.583 58.460 59.018 0.041 0.000 1.295 572 C CB 0.975 28.713 27.740 -0.005 0.000 1.758 572 C HN 0.564 nan 8.230 nan 0.000 0.488 573 V N 6.953 126.919 119.914 0.086 0.000 2.348 573 V HA 0.640 4.761 4.120 0.002 0.000 0.270 573 V C -0.538 175.474 176.094 -0.137 0.000 1.037 573 V CA -0.266 62.090 62.300 0.092 0.000 0.872 573 V CB 1.100 33.071 31.823 0.247 0.000 1.002 573 V HN 0.801 nan 8.190 nan 0.000 0.464 574 L N 7.564 128.662 121.223 -0.208 0.000 2.281 574 L HA 0.601 4.942 4.340 0.002 0.000 0.285 574 L C -0.792 175.826 176.870 -0.421 0.000 1.074 574 L CA -0.189 54.387 54.840 -0.440 0.000 0.817 574 L CB 0.834 42.598 42.059 -0.492 0.000 1.168 574 L HN 0.779 nan 8.230 nan 0.000 0.434 575 F N 6.269 125.768 119.950 -0.752 0.000 2.434 575 F HA 0.485 5.014 4.527 0.003 0.000 0.355 575 F C -1.285 174.186 175.800 -0.549 0.000 1.115 575 F CA -0.995 56.697 58.000 -0.513 0.000 1.010 575 F CB 0.716 39.494 39.000 -0.370 0.000 1.234 575 F HN 0.344 nan 8.300 nan 0.000 0.439 576 F N 5.125 124.719 119.950 -0.594 0.000 2.451 576 F HA 0.191 4.719 4.527 0.003 0.000 0.356 576 F C 0.543 175.882 175.800 -0.769 0.000 1.178 576 F CA -0.615 57.057 58.000 -0.547 0.000 1.210 576 F CB 0.004 38.827 39.000 -0.295 0.000 1.504 576 F HN 0.493 nan 8.300 nan 0.000 0.598 577 D N 1.584 121.454 120.400 -0.884 0.000 2.358 577 D HA 0.071 4.713 4.640 0.002 0.000 0.244 577 D C 0.239 176.448 176.300 -0.153 0.000 1.163 577 D CA 0.135 53.807 54.000 -0.548 0.000 0.945 577 D CB 0.559 41.133 40.800 -0.377 0.000 1.152 577 D HN 0.580 nan 8.370 nan 0.000 0.451 578 E N -0.034 120.138 120.200 -0.047 0.000 2.360 578 E HA -0.239 4.112 4.350 0.002 0.000 0.238 578 E C 1.076 177.656 176.600 -0.034 0.000 1.186 578 E CA -0.055 56.340 56.400 -0.008 0.000 0.719 578 E CB -1.156 28.548 29.700 0.006 0.000 1.236 578 E HN 0.525 nan 8.360 nan 0.000 0.386 579 L N -0.064 121.134 121.223 -0.042 0.000 2.270 579 L HA -0.239 4.102 4.340 0.002 0.000 0.217 579 L C 1.857 178.667 176.870 -0.100 0.000 1.107 579 L CA 2.345 57.142 54.840 -0.072 0.000 0.772 579 L CB -0.294 41.727 42.059 -0.063 0.000 0.902 579 L HN 0.391 nan 8.230 nan 0.000 0.439 580 D N -3.180 117.171 120.400 -0.082 0.000 2.349 580 D HA -0.078 4.563 4.640 0.002 0.000 0.214 580 D C 1.883 178.101 176.300 -0.137 0.000 1.063 580 D CA 0.642 54.577 54.000 -0.109 0.000 0.847 580 D CB 0.103 40.859 40.800 -0.074 0.000 0.933 580 D HN 0.187 nan 8.370 nan 0.000 0.513 581 S N 0.441 116.063 115.700 -0.130 0.000 2.406 581 S HA -0.108 4.364 4.470 0.002 0.000 0.228 581 S C 1.879 176.327 174.600 -0.253 0.000 1.020 581 S CA 0.287 58.406 58.200 -0.135 0.000 0.965 581 S CB -0.607 62.546 63.200 -0.077 0.000 0.798 581 S HN 0.333 nan 8.310 nan 0.000 0.488 582 I N 2.042 122.398 120.570 -0.357 0.000 2.353 582 I HA -0.050 4.121 4.170 0.002 0.000 0.248 582 I C 3.013 178.768 176.117 -0.603 0.000 1.119 582 I CA 0.873 61.776 61.300 -0.662 0.000 1.417 582 I CB -0.588 36.931 38.000 -0.802 0.000 1.078 582 I HN 0.420 nan 8.210 nan 0.000 0.421 583 A N 0.975 123.569 122.820 -0.377 0.000 1.851 583 A HA -0.244 4.077 4.320 0.002 0.000 0.216 583 A C 2.337 179.781 177.584 -0.234 0.000 1.195 583 A CA 1.687 53.555 52.037 -0.282 0.000 0.622 583 A CB -0.555 18.322 19.000 -0.204 0.000 0.831 583 A HN 0.247 nan 8.150 nan 0.000 0.444 584 K N -0.591 119.698 120.400 -0.185 0.000 2.034 584 K HA -0.241 4.080 4.320 0.002 0.000 0.214 584 K C 2.255 178.771 176.600 -0.140 0.000 1.051 584 K CA 1.534 57.745 56.287 -0.127 0.000 0.931 584 K CB -0.447 32.002 32.500 -0.084 0.000 0.715 584 K HN 0.477 nan 8.250 nan 0.000 0.446 585 A N 1.878 124.562 122.820 -0.226 0.000 2.019 585 A HA -0.184 4.137 4.320 0.002 0.000 0.219 585 A C 1.805 179.283 177.584 -0.178 0.000 1.164 585 A CA 1.428 53.341 52.037 -0.206 0.000 0.644 585 A CB -0.440 18.320 19.000 -0.399 0.000 0.805 585 A HN 0.427 nan 8.150 nan 0.000 0.449 586 R N -1.795 118.539 120.500 -0.277 0.000 2.334 586 R HA 0.366 4.708 4.340 0.002 0.000 0.220 586 R C 1.072 177.348 176.300 -0.040 0.000 0.917 586 R CA 0.782 56.818 56.100 -0.108 0.000 1.073 586 R CB -0.097 30.122 30.300 -0.136 0.000 1.056 586 R HN 0.564 nan 8.270 nan 0.000 0.506 587 G N -0.205 108.563 108.800 -0.052 0.000 2.624 587 G HA2 -0.069 3.893 3.960 0.002 0.000 0.190 587 G HA3 -0.069 3.893 3.960 0.002 0.000 0.190 587 G C 0.683 175.558 174.900 -0.041 0.000 1.008 587 G CA -0.291 44.794 45.100 -0.025 0.000 0.731 587 G HN 0.667 nan 8.290 nan 0.000 0.478 588 G N 1.757 110.513 108.800 -0.073 0.000 2.561 588 G HA2 -0.305 3.656 3.960 0.002 0.000 0.289 588 G HA3 -0.305 3.656 3.960 0.002 0.000 0.289 588 G C 1.181 176.043 174.900 -0.063 0.000 1.169 588 G CA 1.238 46.293 45.100 -0.076 0.000 0.980 588 G HN 1.489 nan 8.290 nan 0.000 0.550 589 N N 1.370 120.042 118.700 -0.047 0.000 2.073 589 N HA -0.242 4.499 4.740 0.002 0.000 0.199 589 N C 2.419 177.911 175.510 -0.029 0.000 1.023 589 N CA 3.230 56.259 53.050 -0.034 0.000 0.880 589 N CB -0.866 37.613 38.487 -0.013 0.000 1.052 589 N HN 1.088 nan 8.380 nan 0.000 0.449 590 I N -3.582 116.975 120.570 -0.022 0.000 2.364 590 I HA 0.312 4.484 4.170 0.002 0.000 0.241 590 I C 1.441 177.546 176.117 -0.021 0.000 1.082 590 I CA 0.721 62.011 61.300 -0.017 0.000 1.401 590 I CB -0.856 37.139 38.000 -0.008 0.000 1.126 590 I HN 0.328 nan 8.210 nan 0.000 0.429 591 G N 2.041 110.827 108.800 -0.022 0.000 2.587 591 G HA2 -0.160 3.802 3.960 0.002 0.000 0.212 591 G HA3 -0.160 3.802 3.960 0.002 0.000 0.212 591 G C -0.871 174.025 174.900 -0.007 0.000 1.327 591 G CA 0.018 45.103 45.100 -0.025 0.000 0.898 591 G HN 0.801 nan 8.290 nan 0.000 0.551 592 D N -0.590 119.808 120.400 -0.002 0.000 2.570 592 D HA 0.578 5.219 4.640 0.002 0.000 0.266 592 D C 1.842 178.146 176.300 0.007 0.000 1.182 592 D CA 0.740 54.749 54.000 0.014 0.000 1.088 592 D CB -0.026 40.797 40.800 0.038 0.000 1.186 592 D HN 1.226 nan 8.370 nan 0.000 0.618 593 G N -0.599 108.209 108.800 0.013 0.000 2.511 593 G HA2 0.030 3.991 3.960 0.002 0.000 0.216 593 G HA3 0.030 3.991 3.960 0.002 0.000 0.216 593 G C 0.942 175.842 174.900 -0.000 0.000 1.218 593 G CA 1.157 46.261 45.100 0.007 0.000 0.788 593 G HN 0.645 nan 8.290 nan 0.000 0.560 594 G N -0.482 108.320 108.800 0.003 0.000 2.611 594 G HA2 0.473 4.434 3.960 0.002 0.000 0.273 594 G HA3 0.473 4.434 3.960 0.002 0.000 0.273 594 G C 0.633 175.523 174.900 -0.017 0.000 1.305 594 G CA 0.152 45.249 45.100 -0.005 0.000 1.010 594 G HN 0.555 nan 8.290 nan 0.000 0.509 595 G N -1.779 107.007 108.800 -0.023 0.000 2.508 595 G HA2 0.475 4.437 3.960 0.002 0.000 0.278 595 G HA3 0.475 4.437 3.960 0.002 0.000 0.278 595 G C 1.333 176.204 174.900 -0.049 0.000 1.389 595 G CA 0.566 45.644 45.100 -0.035 0.000 1.050 595 G HN 1.018 nan 8.290 nan 0.000 0.522 596 A N -0.843 121.941 122.820 -0.060 0.000 2.015 596 A HA 0.441 4.762 4.320 0.002 0.000 0.219 596 A C 1.829 179.362 177.584 -0.085 0.000 1.163 596 A CA 1.497 53.486 52.037 -0.081 0.000 0.646 596 A CB -0.881 18.066 19.000 -0.088 0.000 0.806 596 A HN 1.533 nan 8.150 nan 0.000 0.448 597 A N 0.727 123.508 122.820 -0.065 0.000 2.531 597 A HA 0.413 4.734 4.320 0.002 0.000 0.236 597 A C -0.044 177.511 177.584 -0.049 0.000 1.062 597 A CA 0.570 52.572 52.037 -0.059 0.000 0.760 597 A CB -0.222 18.753 19.000 -0.042 0.000 0.995 597 A HN 0.715 nan 8.150 nan 0.000 0.501 598 D N -0.906 119.464 120.400 -0.049 0.000 2.602 598 D HA 0.408 5.049 4.640 0.002 0.000 0.236 598 D C 0.806 177.121 176.300 0.024 0.000 1.209 598 D CA -0.673 53.326 54.000 -0.002 0.000 0.831 598 D CB 0.905 41.653 40.800 -0.088 0.000 1.478 598 D HN 0.490 nan 8.370 nan 0.000 0.438 599 R N 0.611 121.172 120.500 0.103 0.000 2.105 599 R HA -0.124 4.217 4.340 0.002 0.000 0.239 599 R C 0.988 177.313 176.300 0.042 0.000 1.135 599 R CA 1.361 57.501 56.100 0.066 0.000 0.967 599 R CB -1.018 29.327 30.300 0.076 0.000 0.861 599 R HN 0.337 nan 8.270 nan 0.000 0.442 600 V N 1.869 121.828 119.914 0.074 0.000 2.283 600 V HA -0.172 3.949 4.120 0.002 0.000 0.243 600 V C 2.584 178.640 176.094 -0.063 0.000 1.039 600 V CA 1.316 63.630 62.300 0.023 0.000 1.016 600 V CB -0.361 31.491 31.823 0.049 0.000 0.650 600 V HN 0.237 nan 8.190 nan 0.000 0.449 601 I N 1.087 121.594 120.570 -0.104 0.000 2.286 601 I HA -0.227 3.944 4.170 0.002 0.000 0.248 601 I C 2.356 178.392 176.117 -0.136 0.000 1.115 601 I CA 1.943 63.147 61.300 -0.159 0.000 1.392 601 I CB -1.652 36.247 38.000 -0.168 0.000 1.065 601 I HN 0.445 nan 8.210 nan 0.000 0.418 602 N N 0.983 119.627 118.700 -0.094 0.000 2.149 602 N HA -0.263 4.478 4.740 0.002 0.000 0.188 602 N C 1.861 177.313 175.510 -0.097 0.000 1.019 602 N CA 1.301 54.299 53.050 -0.086 0.000 0.857 602 N CB -0.012 38.440 38.487 -0.058 0.000 0.997 602 N HN 0.182 nan 8.380 nan 0.000 0.426 603 Q N 0.485 120.234 119.800 -0.085 0.000 2.050 603 Q HA 0.020 4.361 4.340 0.002 0.000 0.202 603 Q C 1.895 177.811 176.000 -0.140 0.000 0.980 603 Q CA 1.372 57.122 55.803 -0.088 0.000 0.840 603 Q CB -0.324 28.389 28.738 -0.042 0.000 0.898 603 Q HN 0.512 nan 8.270 nan 0.000 0.424 604 I N 0.017 120.499 120.570 -0.146 0.000 2.248 604 I HA -0.314 3.858 4.170 0.002 0.000 0.248 604 I C 1.972 177.958 176.117 -0.219 0.000 1.107 604 I CA 1.158 62.354 61.300 -0.174 0.000 1.373 604 I CB -0.501 37.300 38.000 -0.330 0.000 1.055 604 I HN 0.248 nan 8.210 nan 0.000 0.418 605 L N 0.005 121.120 121.223 -0.181 0.000 2.109 605 L HA -0.135 4.206 4.340 0.002 0.000 0.207 605 L C 2.654 179.419 176.870 -0.176 0.000 1.086 605 L CA 1.345 56.091 54.840 -0.157 0.000 0.760 605 L CB -1.012 40.975 42.059 -0.120 0.000 0.910 605 L HN 0.273 nan 8.230 nan 0.000 0.437 606 T N -1.253 113.193 114.554 -0.180 0.000 2.668 606 T HA -0.145 4.206 4.350 0.002 0.000 0.262 606 T C 1.623 176.160 174.700 -0.272 0.000 1.045 606 T CA 0.870 62.863 62.100 -0.177 0.000 1.152 606 T CB -0.238 68.546 68.868 -0.140 0.000 0.864 606 T HN 0.179 nan 8.240 nan 0.000 0.419 607 E N 0.581 120.529 120.200 -0.419 0.000 2.444 607 E HA -0.087 4.265 4.350 0.002 0.000 0.204 607 E C 1.638 177.745 176.600 -0.821 0.000 1.049 607 E CA 0.721 56.669 56.400 -0.754 0.000 0.872 607 E CB -0.269 28.633 29.700 -1.330 0.000 0.791 607 E HN 0.529 nan 8.360 nan 0.000 0.548 608 M N -0.724 118.597 119.600 -0.466 0.000 2.393 608 M HA -0.009 4.473 4.480 0.002 0.000 0.270 608 M C 0.616 176.840 176.300 -0.128 0.000 1.127 608 M CA 0.236 55.386 55.300 -0.251 0.000 1.104 608 M CB 0.633 33.161 32.600 -0.121 0.000 1.523 608 M HN -0.214 nan 8.290 nan 0.000 0.546 609 D N 0.418 120.735 120.400 -0.138 0.000 2.103 609 D HA 0.004 4.645 4.640 0.002 0.000 0.199 609 D C 1.811 178.068 176.300 -0.073 0.000 0.978 609 D CA 1.644 55.595 54.000 -0.083 0.000 0.829 609 D CB -0.429 40.322 40.800 -0.081 0.000 0.981 609 D HN 0.510 nan 8.370 nan 0.000 0.464 610 G N -0.121 108.616 108.800 -0.105 0.000 2.509 610 G HA2 -0.126 3.835 3.960 0.002 0.000 0.218 610 G HA3 -0.126 3.835 3.960 0.002 0.000 0.218 610 G C 0.803 175.669 174.900 -0.058 0.000 1.124 610 G CA -0.092 44.960 45.100 -0.080 0.000 0.776 610 G HN 0.148 nan 8.290 nan 0.000 0.547 611 M N 2.365 121.926 119.600 -0.065 0.000 2.135 611 M HA 0.250 4.732 4.480 0.002 0.000 0.345 611 M C 0.254 176.574 176.300 0.032 0.000 1.340 611 M CA -0.175 55.127 55.300 0.003 0.000 1.162 611 M CB 0.588 33.217 32.600 0.049 0.000 1.570 611 M HN 0.068 nan 8.290 nan 0.000 0.454 612 S N 3.027 118.748 115.700 0.035 0.000 2.575 612 S HA -0.066 4.405 4.470 0.002 0.000 0.295 612 S C 1.570 176.204 174.600 0.058 0.000 1.267 612 S CA 0.616 58.840 58.200 0.039 0.000 1.074 612 S CB 0.460 63.682 63.200 0.036 0.000 0.829 612 S HN 0.882 nan 8.310 nan 0.000 0.497 613 T N 4.144 118.732 114.554 0.057 0.000 2.802 613 T HA -0.156 4.195 4.350 0.002 0.000 0.269 613 T C 1.268 176.010 174.700 0.071 0.000 1.062 613 T CA 1.792 63.935 62.100 0.073 0.000 1.133 613 T CB -0.271 68.639 68.868 0.070 0.000 0.852 613 T HN 0.763 nan 8.240 nan 0.000 0.485 614 K N 0.269 120.703 120.400 0.057 0.000 2.404 614 K HA 0.149 4.470 4.320 0.002 0.000 0.194 614 K C 0.974 177.602 176.600 0.046 0.000 1.023 614 K CA -0.112 56.203 56.287 0.047 0.000 1.094 614 K CB 0.379 32.901 32.500 0.038 0.000 0.841 614 K HN 0.279 nan 8.250 nan 0.000 0.523 615 K N 0.933 121.368 120.400 0.057 0.000 2.525 615 K HA 0.079 4.400 4.320 0.002 0.000 0.262 615 K C 0.422 177.060 176.600 0.064 0.000 1.049 615 K CA -0.213 56.109 56.287 0.059 0.000 0.961 615 K CB 0.203 32.746 32.500 0.071 0.000 1.258 615 K HN -0.156 nan 8.250 nan 0.000 0.501 616 N N 0.447 119.186 118.700 0.064 0.000 2.480 616 N HA 0.134 4.875 4.740 0.002 0.000 0.281 616 N C -1.459 174.107 175.510 0.094 0.000 1.381 616 N CA -0.051 53.039 53.050 0.066 0.000 0.903 616 N CB 0.382 38.893 38.487 0.040 0.000 1.274 616 N HN 0.095 nan 8.380 nan 0.000 0.505 617 V N 1.844 121.831 119.914 0.121 0.000 2.370 617 V HA 0.378 4.499 4.120 0.002 0.000 0.279 617 V C -0.466 175.756 176.094 0.214 0.000 1.029 617 V CA -0.737 61.641 62.300 0.130 0.000 0.870 617 V CB 0.960 32.845 31.823 0.104 0.000 0.984 617 V HN 0.081 nan 8.190 nan 0.000 0.451 618 F N 6.467 126.431 119.950 0.025 0.000 2.411 618 F HA 0.644 5.173 4.527 0.003 0.000 0.352 618 F C -0.065 175.755 175.800 0.033 0.000 1.123 618 F CA -1.014 57.009 58.000 0.037 0.000 1.044 618 F CB 0.999 40.021 39.000 0.037 0.000 1.135 618 F HN 0.329 nan 8.300 nan 0.000 0.461 619 I N 6.969 127.230 120.570 -0.515 0.000 2.385 619 I HA 0.391 4.562 4.170 0.002 0.000 0.294 619 I C -0.525 175.319 176.117 -0.455 0.000 0.988 619 I CA -0.444 60.670 61.300 -0.311 0.000 1.265 619 I CB 1.356 39.314 38.000 -0.070 0.000 1.388 619 I HN 0.394 nan 8.210 nan 0.000 0.480 620 I N 4.468 124.939 120.570 -0.166 0.000 2.534 620 I HA 0.476 4.647 4.170 0.002 0.000 0.288 620 I C 0.182 176.327 176.117 0.046 0.000 1.077 620 I CA -0.445 60.799 61.300 -0.093 0.000 1.051 620 I CB 2.036 40.081 38.000 0.076 0.000 1.234 620 I HN 0.635 nan 8.210 nan 0.000 0.425 621 G N 3.875 112.663 108.800 -0.020 0.000 2.441 621 G HA2 0.859 4.820 3.960 0.002 0.000 0.334 621 G HA3 0.859 4.820 3.960 0.002 0.000 0.334 621 G C -1.248 173.703 174.900 0.084 0.000 1.161 621 G CA -0.559 44.543 45.100 0.003 0.000 0.935 621 G HN 0.780 nan 8.290 nan 0.000 0.488 622 A N -0.128 122.741 122.820 0.081 0.000 2.515 622 A HA 0.895 5.216 4.320 0.002 0.000 0.298 622 A C -0.493 177.182 177.584 0.152 0.000 1.059 622 A CA -0.349 51.836 52.037 0.247 0.000 0.698 622 A CB 2.143 21.366 19.000 0.371 0.000 1.289 622 A HN 1.542 nan 8.150 nan 0.000 0.404 623 T N -0.044 114.640 114.554 0.216 0.000 2.957 623 T HA 0.407 4.758 4.350 0.002 0.000 0.336 623 T C -0.652 174.196 174.700 0.247 0.000 1.462 623 T CA -0.059 62.140 62.100 0.166 0.000 1.073 623 T CB 0.874 69.805 68.868 0.105 0.000 1.319 623 T HN 0.946 nan 8.240 nan 0.000 0.485 624 N N 2.212 121.051 118.700 0.231 0.000 2.275 624 N HA 0.179 4.920 4.740 0.002 0.000 0.236 624 N C -0.148 175.586 175.510 0.372 0.000 1.154 624 N CA -0.750 52.523 53.050 0.373 0.000 0.866 624 N CB 0.523 39.203 38.487 0.322 0.000 1.093 624 N HN 0.221 nan 8.380 nan 0.000 0.515 625 R N 1.225 121.817 120.500 0.154 0.000 2.653 625 R HA 0.233 4.574 4.340 0.002 0.000 0.269 625 R C -2.164 174.009 176.300 -0.212 0.000 1.603 625 R CA -1.006 55.073 56.100 -0.036 0.000 1.671 625 R CB 1.289 31.566 30.300 -0.039 0.000 1.300 625 R HN 0.173 nan 8.270 nan 0.000 0.668 626 P HA -0.108 nan 4.420 nan 0.000 0.225 626 P C 0.749 177.741 177.300 -0.513 0.000 1.156 626 P CA 0.870 63.771 63.100 -0.331 0.000 0.787 626 P CB 0.249 31.756 31.700 -0.322 0.000 0.802 627 D N 1.355 121.219 120.400 -0.893 0.000 2.228 627 D HA -0.185 4.456 4.640 0.002 0.000 0.203 627 D C 1.663 177.756 176.300 -0.344 0.000 0.988 627 D CA 1.195 54.801 54.000 -0.658 0.000 0.864 627 D CB -0.919 39.437 40.800 -0.739 0.000 0.928 627 D HN 0.353 nan 8.370 nan 0.000 0.469 628 I N -2.785 117.612 120.570 -0.288 0.000 3.956 628 I HA 0.151 4.322 4.170 0.002 0.000 0.333 628 I C 0.289 176.303 176.117 -0.173 0.000 1.302 628 I CA -0.685 60.497 61.300 -0.196 0.000 1.122 628 I CB 0.040 37.943 38.000 -0.162 0.000 1.013 628 I HN -0.302 nan 8.210 nan 0.000 0.405 629 I N 3.413 123.877 120.570 -0.178 0.000 2.845 629 I HA -0.087 4.085 4.170 0.002 0.000 0.296 629 I C 0.510 176.544 176.117 -0.139 0.000 1.216 629 I CA 0.262 61.472 61.300 -0.150 0.000 1.438 629 I CB -0.496 37.418 38.000 -0.143 0.000 1.342 629 I HN 0.222 nan 8.210 nan 0.000 0.577 630 D N 9.264 129.588 120.400 -0.127 0.000 2.382 630 D HA 0.062 4.703 4.640 0.002 0.000 0.259 630 D C -1.647 174.593 176.300 -0.100 0.000 1.224 630 D CA -1.607 52.327 54.000 -0.110 0.000 0.894 630 D CB 1.110 41.846 40.800 -0.106 0.000 1.127 630 D HN 0.218 nan 8.370 nan 0.000 0.487 631 P HA -0.176 nan 4.420 nan 0.000 0.217 631 P C 0.986 178.244 177.300 -0.069 0.000 1.148 631 P CA 1.726 64.778 63.100 -0.081 0.000 0.834 631 P CB 0.078 31.735 31.700 -0.071 0.000 0.783 632 A N -0.848 121.931 122.820 -0.068 0.000 2.084 632 A HA -0.207 4.115 4.320 0.002 0.000 0.221 632 A C 2.056 179.602 177.584 -0.063 0.000 1.161 632 A CA 1.389 53.389 52.037 -0.061 0.000 0.653 632 A CB -1.653 17.309 19.000 -0.064 0.000 0.802 632 A HN 0.199 nan 8.150 nan 0.000 0.457 633 I N -0.690 119.836 120.570 -0.073 0.000 2.614 633 I HA -0.198 3.974 4.170 0.002 0.000 0.258 633 I C 1.747 177.831 176.117 -0.055 0.000 1.189 633 I CA 0.873 62.129 61.300 -0.074 0.000 1.462 633 I CB -0.085 37.864 38.000 -0.085 0.000 1.092 633 I HN 0.300 nan 8.210 nan 0.000 0.442 634 L N -0.572 120.621 121.223 -0.050 0.000 2.554 634 L HA 0.147 4.488 4.340 0.002 0.000 0.225 634 L C 1.094 177.951 176.870 -0.022 0.000 1.104 634 L CA -0.099 54.721 54.840 -0.034 0.000 0.866 634 L CB -0.380 41.655 42.059 -0.039 0.000 1.047 634 L HN 0.027 nan 8.230 nan 0.000 0.468 635 R N 1.255 121.739 120.500 -0.027 0.000 2.758 635 R HA 0.026 4.367 4.340 0.002 0.000 0.263 635 R C -2.098 174.197 176.300 -0.008 0.000 1.010 635 R CA -1.406 54.683 56.100 -0.018 0.000 1.114 635 R CB -0.510 29.776 30.300 -0.023 0.000 0.985 635 R HN -0.136 nan 8.270 nan 0.000 0.439 636 P HA -0.097 nan 4.420 nan 0.000 0.264 636 P C 0.446 177.752 177.300 0.010 0.000 1.179 636 P CA 1.186 64.294 63.100 0.012 0.000 0.763 636 P CB 0.467 32.176 31.700 0.015 0.000 0.806 637 G N 1.525 110.338 108.800 0.021 0.000 2.157 637 G HA2 -0.248 3.713 3.960 0.002 0.000 0.248 637 G HA3 -0.248 3.713 3.960 0.002 0.000 0.248 637 G C 0.515 175.420 174.900 0.009 0.000 0.979 637 G CA 0.035 45.147 45.100 0.021 0.000 0.650 637 G HN 0.562 nan 8.290 nan 0.000 0.529 638 R N -1.194 119.306 120.500 0.000 0.000 2.792 638 R HA 0.603 4.944 4.340 0.002 0.000 0.100 638 R C 0.277 176.563 176.300 -0.023 0.000 0.904 638 R CA -0.720 55.371 56.100 -0.016 0.000 0.707 638 R CB -0.061 30.221 30.300 -0.031 0.000 0.663 638 R HN 0.125 nan 8.270 nan 0.000 0.354 639 L N 3.248 124.449 121.223 -0.035 0.000 2.389 639 L HA 0.179 4.520 4.340 0.002 0.000 0.265 639 L C 0.257 177.120 176.870 -0.011 0.000 1.167 639 L CA -0.102 54.712 54.840 -0.044 0.000 1.045 639 L CB 0.311 42.336 42.059 -0.057 0.000 1.351 639 L HN 0.463 nan 8.230 nan 0.000 0.419 640 D N 0.474 120.882 120.400 0.012 0.000 2.149 640 D HA -0.076 4.566 4.640 0.002 0.000 0.201 640 D C 0.576 176.909 176.300 0.055 0.000 0.972 640 D CA 1.095 55.116 54.000 0.035 0.000 0.835 640 D CB 0.462 41.293 40.800 0.052 0.000 0.966 640 D HN 0.510 nan 8.370 nan 0.000 0.476 641 Q N 1.642 121.483 119.800 0.068 0.000 2.423 641 Q HA 0.185 4.527 4.340 0.002 0.000 0.235 641 Q C 0.064 176.135 176.000 0.119 0.000 1.100 641 Q CA -0.170 55.693 55.803 0.100 0.000 0.908 641 Q CB 1.138 29.950 28.738 0.122 0.000 1.312 641 Q HN 0.148 nan 8.270 nan 0.000 0.497 642 L N 3.831 125.147 121.223 0.156 0.000 2.410 642 L HA 0.337 4.678 4.340 0.002 0.000 0.273 642 L C 0.349 177.424 176.870 0.340 0.000 1.152 642 L CA 0.345 55.347 54.840 0.271 0.000 0.855 642 L CB 0.106 42.319 42.059 0.257 0.000 1.129 642 L HN 0.551 nan 8.230 nan 0.000 0.463 643 I N 3.995 124.817 120.570 0.419 0.000 2.534 643 I HA 0.168 4.339 4.170 0.002 0.000 0.288 643 I C -0.984 175.187 176.117 0.090 0.000 1.077 643 I CA -0.825 60.671 61.300 0.326 0.000 1.051 643 I CB 2.385 40.634 38.000 0.415 0.000 1.234 643 I HN 0.348 nan 8.210 nan 0.000 0.425 644 Y N 7.604 127.738 120.300 -0.276 0.000 2.365 644 Y HA 0.505 5.056 4.550 0.002 0.000 0.340 644 Y C -0.689 175.011 175.900 -0.334 0.000 1.016 644 Y CA -0.795 56.897 58.100 -0.680 0.000 1.196 644 Y CB 0.775 38.990 38.460 -0.409 0.000 1.167 644 Y HN 0.365 nan 8.280 nan 0.000 0.509 645 I N 10.354 130.552 120.570 -0.620 0.000 2.337 645 I HA 0.327 4.498 4.170 0.002 0.000 0.285 645 I C -2.155 173.449 176.117 -0.856 0.000 1.041 645 I CA -2.387 58.550 61.300 -0.605 0.000 1.199 645 I CB 0.880 38.626 38.000 -0.422 0.000 1.370 645 I HN 0.493 nan 8.210 nan 0.000 0.470 646 P HA 0.260 nan 4.420 nan 0.000 0.279 646 P C -0.240 176.820 177.300 -0.400 0.000 1.276 646 P CA -0.691 61.864 63.100 -0.907 0.000 0.801 646 P CB 0.998 32.277 31.700 -0.701 0.000 1.127 647 L N 1.555 122.641 121.223 -0.229 0.000 2.483 647 L HA 0.149 4.490 4.340 0.002 0.000 0.276 647 L C -1.571 175.237 176.870 -0.103 0.000 1.213 647 L CA -0.871 53.894 54.840 -0.124 0.000 0.843 647 L CB -0.823 41.210 42.059 -0.045 0.000 1.107 647 L HN 0.356 nan 8.230 nan 0.000 0.487 648 P HA 0.086 nan 4.420 nan 0.000 0.271 648 P C -1.274 176.008 177.300 -0.031 0.000 1.216 648 P CA -0.541 62.526 63.100 -0.054 0.000 0.771 648 P CB 0.615 32.297 31.700 -0.030 0.000 0.864 649 D N 1.009 121.386 120.400 -0.038 0.000 2.433 649 D HA 0.008 4.649 4.640 0.002 0.000 0.255 649 D C 1.095 177.376 176.300 -0.032 0.000 1.226 649 D CA -0.350 53.633 54.000 -0.028 0.000 1.015 649 D CB 0.379 41.163 40.800 -0.027 0.000 1.091 649 D HN 0.132 nan 8.370 nan 0.000 0.527 650 E N -0.002 120.177 120.200 -0.035 0.000 2.164 650 E HA -0.326 4.025 4.350 0.002 0.000 0.233 650 E C 1.785 178.357 176.600 -0.047 0.000 1.073 650 E CA 2.417 58.789 56.400 -0.046 0.000 0.941 650 E CB -0.286 29.390 29.700 -0.041 0.000 0.820 650 E HN 0.528 nan 8.360 nan 0.000 0.486 651 K N 0.014 120.391 120.400 -0.038 0.000 2.025 651 K HA 0.002 4.323 4.320 0.002 0.000 0.207 651 K C 2.431 179.009 176.600 -0.036 0.000 1.049 651 K CA 1.310 57.575 56.287 -0.035 0.000 0.933 651 K CB -0.198 32.283 32.500 -0.031 0.000 0.714 651 K HN -0.034 nan 8.250 nan 0.000 0.438 652 S N 1.229 116.907 115.700 -0.037 0.000 2.374 652 S HA -0.163 4.309 4.470 0.002 0.000 0.227 652 S C 1.871 176.452 174.600 -0.031 0.000 1.037 652 S CA 1.294 59.472 58.200 -0.037 0.000 1.024 652 S CB -0.243 62.931 63.200 -0.044 0.000 0.861 652 S HN 0.276 nan 8.310 nan 0.000 0.456 653 R N 0.504 120.984 120.500 -0.033 0.000 2.103 653 R HA -0.104 4.237 4.340 0.002 0.000 0.242 653 R C 2.249 178.528 176.300 -0.035 0.000 1.142 653 R CA 1.523 57.604 56.100 -0.032 0.000 0.960 653 R CB -0.876 29.394 30.300 -0.051 0.000 0.858 653 R HN 0.301 nan 8.270 nan 0.000 0.439 654 V N 1.140 121.029 119.914 -0.042 0.000 2.255 654 V HA -0.296 3.825 4.120 0.002 0.000 0.247 654 V C 2.554 178.633 176.094 -0.025 0.000 1.051 654 V CA 2.058 64.335 62.300 -0.038 0.000 1.018 654 V CB -0.972 30.828 31.823 -0.037 0.000 0.641 654 V HN 0.428 nan 8.190 nan 0.000 0.445 655 A N -0.034 122.774 122.820 -0.021 0.000 1.892 655 A HA -0.235 4.086 4.320 0.002 0.000 0.218 655 A C 2.206 179.787 177.584 -0.005 0.000 1.188 655 A CA 2.330 54.359 52.037 -0.013 0.000 0.631 655 A CB -0.672 18.319 19.000 -0.016 0.000 0.822 655 A HN 0.534 nan 8.150 nan 0.000 0.447 656 I N -0.630 119.937 120.570 -0.006 0.000 2.226 656 I HA -0.257 3.915 4.170 0.002 0.000 0.245 656 I C 2.400 178.528 176.117 0.018 0.000 1.100 656 I CA 1.071 62.374 61.300 0.005 0.000 1.374 656 I CB -0.303 37.700 38.000 0.006 0.000 1.057 656 I HN 0.308 nan 8.210 nan 0.000 0.413 657 L N 0.366 121.597 121.223 0.015 0.000 2.027 657 L HA -0.212 4.129 4.340 0.002 0.000 0.206 657 L C 2.625 179.513 176.870 0.029 0.000 1.074 657 L CA 1.462 56.319 54.840 0.029 0.000 0.745 657 L CB -0.548 41.510 42.059 -0.001 0.000 0.898 657 L HN 0.150 nan 8.230 nan 0.000 0.433 658 K N 0.088 120.493 120.400 0.009 0.000 2.009 658 K HA -0.210 4.111 4.320 0.002 0.000 0.210 658 K C 2.224 178.837 176.600 0.021 0.000 1.049 658 K CA 1.590 57.884 56.287 0.012 0.000 0.929 658 K CB -0.409 32.092 32.500 0.002 0.000 0.714 658 K HN 0.296 nan 8.250 nan 0.000 0.440 659 A N 1.948 124.778 122.820 0.018 0.000 1.908 659 A HA -0.220 4.102 4.320 0.002 0.000 0.218 659 A C 1.830 179.426 177.584 0.020 0.000 1.181 659 A CA 1.983 54.031 52.037 0.018 0.000 0.627 659 A CB -0.581 18.428 19.000 0.015 0.000 0.818 659 A HN 0.270 nan 8.150 nan 0.000 0.445 660 N N -0.835 117.882 118.700 0.029 0.000 2.459 660 N HA 0.065 4.807 4.740 0.002 0.000 0.181 660 N C 1.080 176.618 175.510 0.047 0.000 1.046 660 N CA 0.750 53.821 53.050 0.036 0.000 0.904 660 N CB -0.089 38.429 38.487 0.052 0.000 0.964 660 N HN 0.505 nan 8.380 nan 0.000 0.444 661 L N -0.953 120.303 121.223 0.055 0.000 2.766 661 L HA 0.280 4.621 4.340 0.002 0.000 0.242 661 L C 1.714 178.611 176.870 0.044 0.000 1.136 661 L CA -0.119 54.762 54.840 0.067 0.000 0.933 661 L CB 0.249 42.374 42.059 0.109 0.000 1.241 661 L HN -0.049 nan 8.230 nan 0.000 0.522 662 R N 1.201 121.719 120.500 0.030 0.000 2.140 662 R HA -0.183 4.159 4.340 0.002 0.000 0.250 662 R C 0.760 177.070 176.300 0.017 0.000 1.150 662 R CA 1.465 57.578 56.100 0.020 0.000 0.966 662 R CB -0.079 30.229 30.300 0.014 0.000 0.869 662 R HN 0.256 nan 8.270 nan 0.000 0.445 663 K N 0.279 120.687 120.400 0.014 0.000 3.095 663 K HA 0.216 4.537 4.320 0.002 0.000 0.220 663 K C -0.859 175.748 176.600 0.012 0.000 1.216 663 K CA -0.098 56.194 56.287 0.008 0.000 1.167 663 K CB 1.297 33.796 32.500 -0.001 0.000 1.199 663 K HN -0.042 nan 8.250 nan 0.000 0.458 664 S N 1.264 116.978 115.700 0.023 0.000 2.541 664 S HA 0.339 4.810 4.470 0.002 0.000 0.271 664 S C -2.786 171.837 174.600 0.039 0.000 1.133 664 S CA -1.198 57.019 58.200 0.029 0.000 0.876 664 S CB 1.981 65.206 63.200 0.041 0.000 1.105 664 S HN 0.074 nan 8.310 nan 0.000 0.470 665 P HA 0.185 nan 4.420 nan 0.000 0.244 665 P C -0.341 177.003 177.300 0.074 0.000 1.769 665 P CA -0.404 62.723 63.100 0.044 0.000 1.102 665 P CB -0.581 31.138 31.700 0.032 0.000 1.937 666 V N 0.048 120.014 119.914 0.087 0.000 2.439 666 V HA 0.529 4.650 4.120 0.002 0.000 0.271 666 V C 0.707 176.859 176.094 0.096 0.000 1.040 666 V CA -1.468 60.907 62.300 0.125 0.000 1.002 666 V CB -0.250 31.640 31.823 0.112 0.000 1.000 666 V HN 0.466 nan 8.190 nan 0.000 0.477 667 A N 4.479 127.371 122.820 0.120 0.000 2.561 667 A HA 0.191 4.512 4.320 0.002 0.000 0.234 667 A C 1.326 178.939 177.584 0.048 0.000 1.055 667 A CA 0.301 52.387 52.037 0.082 0.000 0.756 667 A CB -0.071 18.988 19.000 0.098 0.000 0.986 667 A HN 1.012 nan 8.150 nan 0.000 0.505 668 K N 1.100 121.516 120.400 0.027 0.000 2.057 668 K HA -0.181 4.140 4.320 0.002 0.000 0.207 668 K C 1.432 178.028 176.600 -0.006 0.000 1.049 668 K CA 1.712 58.004 56.287 0.009 0.000 0.931 668 K CB -0.167 32.336 32.500 0.005 0.000 0.714 668 K HN 0.914 nan 8.250 nan 0.000 0.440 669 D N 1.412 121.808 120.400 -0.007 0.000 2.117 669 D HA -0.122 4.519 4.640 0.002 0.000 0.197 669 D C 0.616 176.889 176.300 -0.044 0.000 0.987 669 D CA 0.576 54.561 54.000 -0.025 0.000 0.829 669 D CB -0.747 40.039 40.800 -0.023 0.000 0.961 669 D HN -0.098 nan 8.370 nan 0.000 0.460 670 V N 2.196 122.088 119.914 -0.037 0.000 2.621 670 V HA -0.115 4.007 4.120 0.002 0.000 0.300 670 V C 0.251 176.262 176.094 -0.138 0.000 1.031 670 V CA 0.602 62.846 62.300 -0.094 0.000 1.210 670 V CB -0.133 31.630 31.823 -0.101 0.000 0.864 670 V HN 0.207 nan 8.190 nan 0.000 0.477 671 D N 5.116 125.431 120.400 -0.141 0.000 2.412 671 D HA 0.299 4.941 4.640 0.002 0.000 0.224 671 D C 0.703 176.957 176.300 -0.077 0.000 1.093 671 D CA -0.296 53.651 54.000 -0.088 0.000 0.850 671 D CB 1.203 41.963 40.800 -0.067 0.000 1.046 671 D HN 0.391 nan 8.370 nan 0.000 0.507 672 L N 2.681 123.840 121.223 -0.106 0.000 2.131 672 L HA -0.012 4.329 4.340 0.002 0.000 0.206 672 L C 1.781 178.621 176.870 -0.049 0.000 1.087 672 L CA 0.519 55.289 54.840 -0.117 0.000 0.767 672 L CB -0.115 41.869 42.059 -0.125 0.000 0.917 672 L HN 0.299 nan 8.230 nan 0.000 0.441 673 E N 0.067 120.258 120.200 -0.016 0.000 2.209 673 E HA -0.237 4.114 4.350 0.002 0.000 0.196 673 E C 1.728 178.338 176.600 0.016 0.000 0.993 673 E CA 1.265 57.662 56.400 -0.005 0.000 0.819 673 E CB -0.264 29.441 29.700 0.008 0.000 0.745 673 E HN 0.399 nan 8.360 nan 0.000 0.477 674 F N 0.091 119.984 119.950 -0.095 0.000 2.147 674 F HA 0.036 4.564 4.527 0.002 0.000 0.291 674 F C 1.866 177.602 175.800 -0.108 0.000 1.093 674 F CA 0.783 58.729 58.000 -0.090 0.000 1.263 674 F CB -0.237 38.713 39.000 -0.084 0.000 1.036 674 F HN -0.056 nan 8.300 nan 0.000 0.481 675 L N 0.199 121.411 121.223 -0.018 0.000 2.089 675 L HA -0.322 4.020 4.340 0.002 0.000 0.213 675 L C 2.627 179.344 176.870 -0.256 0.000 1.079 675 L CA 1.424 56.176 54.840 -0.147 0.000 0.758 675 L CB -0.852 41.142 42.059 -0.108 0.000 0.891 675 L HN 0.363 nan 8.230 nan 0.000 0.433 676 A N -0.585 122.118 122.820 -0.196 0.000 1.902 676 A HA -0.199 4.122 4.320 0.002 0.000 0.217 676 A C 2.167 179.613 177.584 -0.230 0.000 1.181 676 A CA 1.413 53.341 52.037 -0.181 0.000 0.623 676 A CB -0.286 18.647 19.000 -0.113 0.000 0.818 676 A HN 0.228 nan 8.150 nan 0.000 0.443 677 K N -0.783 119.445 120.400 -0.286 0.000 2.209 677 K HA -0.001 4.320 4.320 0.002 0.000 0.204 677 K C 1.530 177.904 176.600 -0.376 0.000 1.048 677 K CA 0.834 56.934 56.287 -0.312 0.000 0.940 677 K CB -0.372 31.920 32.500 -0.346 0.000 0.729 677 K HN 0.384 nan 8.250 nan 0.000 0.451 678 M N 0.819 120.130 119.600 -0.482 0.000 2.595 678 M HA -0.014 4.467 4.480 0.002 0.000 0.248 678 M C 0.262 176.319 176.300 -0.404 0.000 1.119 678 M CA 0.581 55.617 55.300 -0.439 0.000 1.079 678 M CB -0.631 31.703 32.600 -0.444 0.000 1.472 678 M HN 0.005 nan 8.290 nan 0.000 0.501 679 T N -2.189 112.099 114.554 -0.445 0.000 2.824 679 T HA 0.555 4.907 4.350 0.002 0.000 0.282 679 T C 0.471 175.066 174.700 -0.174 0.000 0.993 679 T CA -0.842 60.856 62.100 -0.670 0.000 0.967 679 T CB 2.504 70.770 68.868 -1.002 0.000 0.960 679 T HN -0.013 nan 8.240 nan 0.000 0.441 680 N N 2.052 120.851 118.700 0.165 0.000 3.189 680 N HA 0.234 4.975 4.740 0.002 0.000 0.204 680 N C 2.000 177.662 175.510 0.253 0.000 1.231 680 N CA 0.510 53.671 53.050 0.185 0.000 1.130 680 N CB -0.417 38.130 38.487 0.101 0.000 1.393 680 N HN 0.829 nan 8.380 nan 0.000 0.540 681 G N 0.850 109.773 108.800 0.204 0.000 2.842 681 G HA2 -0.088 3.873 3.960 0.002 0.000 0.203 681 G HA3 -0.088 3.873 3.960 0.002 0.000 0.203 681 G C -0.210 174.715 174.900 0.042 0.000 1.172 681 G CA 0.097 45.253 45.100 0.093 0.000 0.843 681 G HN 0.105 nan 8.290 nan 0.000 0.516 682 F N 1.907 121.854 119.950 -0.006 0.000 2.445 682 F HA 0.324 4.853 4.527 0.003 0.000 0.359 682 F C 1.266 177.056 175.800 -0.016 0.000 1.101 682 F CA -0.685 57.312 58.000 -0.005 0.000 1.177 682 F CB 1.054 40.050 39.000 -0.006 0.000 1.110 682 F HN 0.076 nan 8.300 nan 0.000 0.522 683 S N 1.986 117.719 115.700 0.054 0.000 2.672 683 S HA 0.472 4.944 4.470 0.002 0.000 0.276 683 S C 1.398 176.034 174.600 0.060 0.000 1.207 683 S CA -0.385 57.830 58.200 0.024 0.000 1.002 683 S CB 1.421 64.604 63.200 -0.029 0.000 0.998 683 S HN 0.795 nan 8.310 nan 0.000 0.542 684 G N 1.095 109.908 108.800 0.022 0.000 2.556 684 G HA2 -0.223 3.738 3.960 0.002 0.000 0.220 684 G HA3 -0.223 3.738 3.960 0.002 0.000 0.220 684 G C 1.568 176.492 174.900 0.040 0.000 1.156 684 G CA 1.223 46.338 45.100 0.026 0.000 0.766 684 G HN 1.210 nan 8.290 nan 0.000 0.583 685 A N 1.059 123.891 122.820 0.020 0.000 1.883 685 A HA -0.107 4.214 4.320 0.002 0.000 0.217 685 A C 2.115 179.722 177.584 0.039 0.000 1.186 685 A CA 2.204 54.253 52.037 0.020 0.000 0.624 685 A CB -0.532 18.471 19.000 0.005 0.000 0.822 685 A HN 0.334 nan 8.150 nan 0.000 0.444 686 D N -0.025 120.395 120.400 0.034 0.000 2.149 686 D HA -0.129 4.512 4.640 0.002 0.000 0.198 686 D C 1.931 178.363 176.300 0.219 0.000 0.990 686 D CA 1.135 55.165 54.000 0.050 0.000 0.839 686 D CB -0.318 40.400 40.800 -0.136 0.000 0.948 686 D HN 0.486 nan 8.370 nan 0.000 0.460 687 L N 0.539 121.900 121.223 0.232 0.000 2.044 687 L HA -0.116 4.225 4.340 0.002 0.000 0.205 687 L C 2.581 179.544 176.870 0.155 0.000 1.075 687 L CA 1.096 56.068 54.840 0.221 0.000 0.747 687 L CB -0.744 41.406 42.059 0.153 0.000 0.903 687 L HN -0.030 nan 8.230 nan 0.000 0.435 688 T N -0.769 113.848 114.554 0.105 0.000 2.685 688 T HA -0.293 4.058 4.350 0.002 0.000 0.268 688 T C 1.751 176.493 174.700 0.069 0.000 1.034 688 T CA 1.926 64.071 62.100 0.074 0.000 1.149 688 T CB -0.241 68.654 68.868 0.045 0.000 0.860 688 T HN 0.256 nan 8.240 nan 0.000 0.449 689 E N 0.953 121.200 120.200 0.077 0.000 2.085 689 E HA -0.099 4.252 4.350 0.002 0.000 0.194 689 E C 1.932 178.577 176.600 0.075 0.000 0.994 689 E CA 1.127 57.564 56.400 0.062 0.000 0.801 689 E CB -0.580 29.157 29.700 0.062 0.000 0.743 689 E HN 0.598 nan 8.360 nan 0.000 0.453 690 I N -0.181 120.470 120.570 0.135 0.000 2.076 690 I HA -0.396 3.775 4.170 0.002 0.000 0.237 690 I C 2.495 178.651 176.117 0.066 0.000 1.059 690 I CA 1.292 62.682 61.300 0.149 0.000 1.317 690 I CB -0.632 37.511 38.000 0.237 0.000 1.037 690 I HN 0.222 nan 8.210 nan 0.000 0.398 691 C N 0.269 119.632 119.300 0.106 0.000 2.363 691 C HA -0.275 4.186 4.460 0.002 0.000 0.274 691 C C 2.860 177.790 174.990 -0.101 0.000 1.183 691 C CA 1.217 60.243 59.018 0.015 0.000 1.771 691 C CB -1.401 26.398 27.740 0.098 0.000 2.059 691 C HN 0.537 nan 8.230 nan 0.000 0.455 692 Q N -0.071 119.702 119.800 -0.046 0.000 2.096 692 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 692 Q C 2.518 178.451 176.000 -0.111 0.000 0.982 692 Q CA 1.652 57.413 55.803 -0.071 0.000 0.850 692 Q CB -0.185 28.529 28.738 -0.040 0.000 0.901 692 Q HN 0.693 nan 8.270 nan 0.000 0.422 693 R N -0.001 120.439 120.500 -0.100 0.000 2.096 693 R HA -0.104 4.237 4.340 0.002 0.000 0.235 693 R C 2.281 178.474 176.300 -0.179 0.000 1.127 693 R CA 1.074 57.097 56.100 -0.128 0.000 0.968 693 R CB -0.468 29.777 30.300 -0.092 0.000 0.861 693 R HN 0.182 nan 8.270 nan 0.000 0.440 694 A N 1.374 124.039 122.820 -0.258 0.000 1.865 694 A HA -0.207 4.115 4.320 0.002 0.000 0.217 694 A C 2.492 179.841 177.584 -0.391 0.000 1.191 694 A CA 1.619 53.399 52.037 -0.428 0.000 0.623 694 A CB -1.067 17.326 19.000 -1.012 0.000 0.826 694 A HN 0.462 nan 8.150 nan 0.000 0.444 695 C N -0.728 118.382 119.300 -0.317 0.000 2.388 695 C HA -0.155 4.306 4.460 0.002 0.000 0.277 695 C C 2.708 177.559 174.990 -0.232 0.000 1.210 695 C CA 1.533 60.404 59.018 -0.245 0.000 1.743 695 C CB -1.219 26.427 27.740 -0.157 0.000 2.047 695 C HN 0.645 nan 8.230 nan 0.000 0.458 696 K N 0.102 120.391 120.400 -0.185 0.000 2.160 696 K HA -0.170 4.151 4.320 0.002 0.000 0.206 696 K C 1.805 178.298 176.600 -0.179 0.000 1.047 696 K CA 1.245 57.438 56.287 -0.156 0.000 0.930 696 K CB -0.270 32.149 32.500 -0.135 0.000 0.720 696 K HN 0.535 nan 8.250 nan 0.000 0.450 697 L N -0.200 120.886 121.223 -0.230 0.000 2.044 697 L HA -0.143 4.198 4.340 0.002 0.000 0.205 697 L C 2.546 179.175 176.870 -0.402 0.000 1.075 697 L CA 1.013 55.717 54.840 -0.227 0.000 0.747 697 L CB -0.531 41.449 42.059 -0.132 0.000 0.903 697 L HN 0.202 nan 8.230 nan 0.000 0.435 698 A N 0.559 122.924 122.820 -0.759 0.000 1.865 698 A HA -0.229 4.093 4.320 0.002 0.000 0.217 698 A C 2.176 179.601 177.584 -0.265 0.000 1.191 698 A CA 1.792 53.401 52.037 -0.713 0.000 0.623 698 A CB -0.786 17.862 19.000 -0.587 0.000 0.826 698 A HN 0.343 nan 8.150 nan 0.000 0.444 699 I N -0.812 119.638 120.570 -0.200 0.000 2.127 699 I HA -0.287 3.884 4.170 0.002 0.000 0.241 699 I C 2.730 178.798 176.117 -0.082 0.000 1.075 699 I CA 1.875 63.107 61.300 -0.113 0.000 1.334 699 I CB -0.357 37.584 38.000 -0.098 0.000 1.040 699 I HN 0.396 nan 8.210 nan 0.000 0.405 700 R N 0.867 121.315 120.500 -0.087 0.000 2.120 700 R HA -0.204 4.138 4.340 0.002 0.000 0.234 700 R C 2.110 178.394 176.300 -0.027 0.000 1.123 700 R CA 1.497 57.565 56.100 -0.053 0.000 0.975 700 R CB -0.196 30.072 30.300 -0.054 0.000 0.866 700 R HN 0.359 nan 8.270 nan 0.000 0.446 701 E N 0.164 120.349 120.200 -0.026 0.000 2.152 701 E HA -0.108 4.243 4.350 0.002 0.000 0.192 701 E C 1.726 178.344 176.600 0.030 0.000 0.983 701 E CA 1.053 57.477 56.400 0.040 0.000 0.818 701 E CB 0.107 29.904 29.700 0.161 0.000 0.758 701 E HN 0.334 nan 8.360 nan 0.000 0.467 702 S N 0.747 116.446 115.700 -0.002 0.000 2.311 702 S HA -0.076 4.395 4.470 0.002 0.000 0.209 702 S C 2.144 176.742 174.600 -0.003 0.000 1.029 702 S CA 0.848 59.048 58.200 -0.000 0.000 0.968 702 S CB -0.477 62.713 63.200 -0.016 0.000 0.946 702 S HN 0.228 nan 8.310 nan 0.000 0.450 703 I N 1.878 122.440 120.570 -0.014 0.000 2.367 703 I HA -0.258 3.914 4.170 0.002 0.000 0.256 703 I C 2.713 178.827 176.117 -0.005 0.000 1.132 703 I CA 1.882 63.175 61.300 -0.011 0.000 1.397 703 I CB -0.512 37.477 38.000 -0.018 0.000 1.074 703 I HN 0.582 nan 8.210 nan 0.000 0.435 704 E N 0.925 121.124 120.200 -0.001 0.000 2.017 704 E HA -0.271 4.080 4.350 0.002 0.000 0.193 704 E C 2.351 178.955 176.600 0.007 0.000 0.997 704 E CA 2.061 58.463 56.400 0.004 0.000 0.804 704 E CB -0.023 29.684 29.700 0.011 0.000 0.757 704 E HN 0.554 nan 8.360 nan 0.000 0.448 705 S N 0.395 116.101 115.700 0.011 0.000 2.370 705 S HA -0.258 4.213 4.470 0.002 0.000 0.226 705 S C 1.739 176.343 174.600 0.007 0.000 1.033 705 S CA 1.621 59.827 58.200 0.011 0.000 1.011 705 S CB -0.497 62.712 63.200 0.015 0.000 0.852 705 S HN 0.343 nan 8.310 nan 0.000 0.457 706 E N 1.255 121.457 120.200 0.004 0.000 2.007 706 E HA -0.012 4.339 4.350 0.002 0.000 0.194 706 E C 0.970 177.571 176.600 0.002 0.000 0.999 706 E CA 0.952 57.354 56.400 0.002 0.000 0.811 706 E CB -0.334 29.366 29.700 0.000 0.000 0.762 706 E HN 0.475 nan 8.360 nan 0.000 0.450 729 P HA 0.787 nan 4.420 nan 0.000 0.270 729 P C -1.023 176.297 177.300 0.033 0.000 1.551 729 P CA 0.342 63.456 63.100 0.024 0.000 1.049 729 P CB 1.114 32.819 31.700 0.007 0.000 1.397 730 E N 2.393 122.627 120.200 0.058 0.000 2.274 730 E HA 0.288 4.640 4.350 0.002 0.000 0.269 730 E C -0.598 176.071 176.600 0.115 0.000 0.891 730 E CA -0.611 55.831 56.400 0.069 0.000 0.784 730 E CB 1.385 31.124 29.700 0.065 0.000 1.225 730 E HN 0.260 nan 8.360 nan 0.000 0.412 731 I N 4.229 124.863 120.570 0.106 0.000 2.578 731 I HA 0.084 4.255 4.170 0.002 0.000 0.286 731 I C 0.156 176.443 176.117 0.283 0.000 1.126 731 I CA 0.509 61.898 61.300 0.148 0.000 1.380 731 I CB -0.502 37.508 38.000 0.016 0.000 1.408 731 I HN 0.609 nan 8.210 nan 0.000 0.532 732 R N 5.796 126.538 120.500 0.402 0.000 2.939 732 R HA 0.518 4.859 4.340 0.002 0.000 0.254 732 R C 1.077 177.519 176.300 0.238 0.000 1.123 732 R CA -0.843 55.403 56.100 0.243 0.000 1.020 732 R CB 1.031 31.385 30.300 0.090 0.000 1.206 732 R HN 0.510 nan 8.270 nan 0.000 0.491 733 R N 0.635 121.226 120.500 0.151 0.000 2.206 733 R HA -0.283 4.058 4.340 0.002 0.000 0.240 733 R C 1.270 177.649 176.300 0.131 0.000 1.117 733 R CA 2.956 59.135 56.100 0.132 0.000 0.915 733 R CB -0.827 29.489 30.300 0.028 0.000 0.888 733 R HN 0.925 nan 8.270 nan 0.000 0.432 734 D N -1.357 119.039 120.400 -0.006 0.000 2.263 734 D HA -0.195 4.446 4.640 0.002 0.000 0.208 734 D C 1.578 177.883 176.300 0.007 0.000 0.971 734 D CA 1.634 55.615 54.000 -0.032 0.000 0.867 734 D CB -0.617 40.111 40.800 -0.119 0.000 0.929 734 D HN 0.631 nan 8.370 nan 0.000 0.492 735 H N -0.687 118.425 119.070 0.070 0.000 2.333 735 H HA 0.026 4.583 4.556 0.002 0.000 0.302 735 H C 1.759 177.072 175.328 -0.025 0.000 1.075 735 H CA 0.952 56.994 56.048 -0.009 0.000 1.348 735 H CB -0.147 29.561 29.762 -0.090 0.000 1.393 735 H HN 0.028 nan 8.280 nan 0.000 0.509 736 F N 1.478 121.532 119.950 0.173 0.000 2.134 736 F HA -0.168 4.360 4.527 0.002 0.000 0.299 736 F C 2.335 178.202 175.800 0.110 0.000 1.097 736 F CA 1.334 59.406 58.000 0.120 0.000 1.264 736 F CB -0.180 38.875 39.000 0.092 0.000 1.001 736 F HN 0.206 nan 8.300 nan 0.000 0.479 737 E N -0.264 120.108 120.200 0.285 0.000 2.038 737 E HA -0.256 4.095 4.350 0.002 0.000 0.195 737 E C 2.168 178.870 176.600 0.169 0.000 1.000 737 E CA 1.379 57.891 56.400 0.187 0.000 0.803 737 E CB -0.357 29.413 29.700 0.116 0.000 0.750 737 E HN 0.384 nan 8.360 nan 0.000 0.448 738 E N 0.203 120.499 120.200 0.160 0.000 2.268 738 E HA -0.119 4.232 4.350 0.002 0.000 0.195 738 E C 1.901 178.647 176.600 0.243 0.000 0.995 738 E CA 0.643 57.151 56.400 0.179 0.000 0.836 738 E CB 0.083 29.879 29.700 0.160 0.000 0.763 738 E HN 0.192 nan 8.360 nan 0.000 0.491 739 A N 0.653 123.590 122.820 0.195 0.000 1.968 739 A HA -0.117 4.204 4.320 0.002 0.000 0.217 739 A C 2.045 179.792 177.584 0.270 0.000 1.169 739 A CA 0.824 52.973 52.037 0.186 0.000 0.638 739 A CB -0.245 18.790 19.000 0.057 0.000 0.812 739 A HN 0.164 nan 8.150 nan 0.000 0.446 740 M N -0.243 119.502 119.600 0.241 0.000 2.279 740 M HA -0.045 4.436 4.480 0.002 0.000 0.264 740 M C 1.738 178.143 176.300 0.175 0.000 1.062 740 M CA 0.945 56.370 55.300 0.209 0.000 1.099 740 M CB -1.098 31.605 32.600 0.172 0.000 1.394 740 M HN 0.310 nan 8.290 nan 0.000 0.426 741 R N -0.720 119.877 120.500 0.161 0.000 2.293 741 R HA -0.089 4.252 4.340 0.002 0.000 0.219 741 R C 0.377 176.521 176.300 -0.261 0.000 1.091 741 R CA 0.884 56.952 56.100 -0.054 0.000 1.004 741 R CB -0.386 29.834 30.300 -0.133 0.000 0.865 741 R HN 0.336 nan 8.270 nan 0.000 0.469 742 F N -0.702 119.295 119.950 0.078 0.000 2.814 742 F HA 0.371 4.899 4.527 0.002 0.000 0.326 742 F C 0.408 176.264 175.800 0.092 0.000 1.159 742 F CA -0.748 57.294 58.000 0.069 0.000 1.234 742 F CB 0.351 39.381 39.000 0.050 0.000 1.016 742 F HN -0.215 nan 8.300 nan 0.000 0.510 743 A N 1.373 124.353 122.820 0.267 0.000 2.362 743 A HA 0.638 4.959 4.320 0.002 0.000 0.276 743 A C 0.512 178.225 177.584 0.215 0.000 1.153 743 A CA -0.334 51.892 52.037 0.316 0.000 0.813 743 A CB 0.518 19.784 19.000 0.444 0.000 1.081 743 A HN 0.225 nan 8.150 nan 0.000 0.507 744 R N 1.145 121.683 120.500 0.064 0.000 2.705 744 R HA 0.560 4.902 4.340 0.002 0.000 0.246 744 R C -0.596 175.426 176.300 -0.465 0.000 1.142 744 R CA -0.670 55.373 56.100 -0.095 0.000 1.114 744 R CB 1.193 31.458 30.300 -0.058 0.000 1.256 744 R HN 0.803 nan 8.270 nan 0.000 0.536 745 R N -0.095 120.174 120.500 -0.385 0.000 2.409 745 R HA 0.161 4.503 4.340 0.002 0.000 0.313 745 R C 1.155 177.305 176.300 -0.251 0.000 0.953 745 R CA -0.224 55.566 56.100 -0.517 0.000 0.849 745 R CB 1.728 31.810 30.300 -0.362 0.000 1.171 745 R HN 0.787 nan 8.270 nan 0.000 0.458 746 S N 1.244 116.814 115.700 -0.217 0.000 2.368 746 S HA -0.059 4.412 4.470 0.002 0.000 0.224 746 S C 0.989 175.560 174.600 -0.048 0.000 1.029 746 S CA 0.397 58.539 58.200 -0.096 0.000 0.988 746 S CB -0.038 63.125 63.200 -0.062 0.000 0.838 746 S HN 0.284 nan 8.310 nan 0.000 0.462 747 V N 3.150 123.034 119.914 -0.049 0.000 2.407 747 V HA 0.594 4.715 4.120 0.002 0.000 0.278 747 V C 0.437 176.538 176.094 0.013 0.000 1.037 747 V CA -0.619 61.691 62.300 0.016 0.000 0.900 747 V CB 0.867 32.712 31.823 0.037 0.000 0.983 747 V HN 0.544 nan 8.190 nan 0.000 0.459 748 S N 1.629 117.351 115.700 0.036 0.000 2.616 748 S HA 0.247 4.718 4.470 0.002 0.000 0.277 748 S C 0.843 175.470 174.600 0.044 0.000 1.234 748 S CA -0.157 58.060 58.200 0.028 0.000 1.028 748 S CB 1.344 64.557 63.200 0.022 0.000 0.988 748 S HN 0.806 nan 8.310 nan 0.000 0.522 749 D N 2.739 123.158 120.400 0.032 0.000 2.149 749 D HA -0.283 4.358 4.640 0.002 0.000 0.194 749 D C 1.471 177.783 176.300 0.020 0.000 1.001 749 D CA 1.930 55.949 54.000 0.031 0.000 0.849 749 D CB -0.705 40.108 40.800 0.022 0.000 0.939 749 D HN 0.634 nan 8.370 nan 0.000 0.449 750 N N 1.202 119.906 118.700 0.007 0.000 2.018 750 N HA -0.172 4.569 4.740 0.002 0.000 0.196 750 N C 1.300 176.788 175.510 -0.037 0.000 1.043 750 N CA 1.671 54.711 53.050 -0.018 0.000 0.856 750 N CB -0.507 37.970 38.487 -0.016 0.000 1.042 750 N HN 0.279 nan 8.380 nan 0.000 0.423 751 D N 1.382 121.782 120.400 0.000 0.000 2.126 751 D HA -0.133 4.509 4.640 0.002 0.000 0.190 751 D C 2.241 178.581 176.300 0.067 0.000 1.001 751 D CA 0.823 54.830 54.000 0.010 0.000 0.841 751 D CB -0.535 40.351 40.800 0.144 0.000 0.949 751 D HN 0.318 nan 8.370 nan 0.000 0.446 752 I N 0.812 121.474 120.570 0.153 0.000 2.151 752 I HA -0.284 3.887 4.170 0.002 0.000 0.243 752 I C 2.691 178.874 176.117 0.109 0.000 1.080 752 I CA 1.190 62.623 61.300 0.220 0.000 1.339 752 I CB -0.242 37.838 38.000 0.132 0.000 1.039 752 I HN -0.075 nan 8.210 nan 0.000 0.409 753 R N 0.922 121.423 120.500 0.001 0.000 2.094 753 R HA -0.234 4.107 4.340 0.002 0.000 0.239 753 R C 2.359 178.531 176.300 -0.213 0.000 1.137 753 R CA 1.824 57.880 56.100 -0.072 0.000 0.943 753 R CB -0.395 29.862 30.300 -0.071 0.000 0.850 753 R HN 0.345 nan 8.270 nan 0.000 0.433 754 K N -0.469 119.722 120.400 -0.349 0.000 2.089 754 K HA -0.222 4.100 4.320 0.002 0.000 0.210 754 K C 2.010 177.864 176.600 -1.243 0.000 1.048 754 K CA 1.937 57.742 56.287 -0.803 0.000 0.926 754 K CB -0.272 31.750 32.500 -0.797 0.000 0.714 754 K HN 0.270 nan 8.250 nan 0.000 0.448 755 Y N 1.372 121.360 120.300 -0.519 0.000 2.181 755 Y HA -0.188 4.364 4.550 0.003 0.000 0.288 755 Y C 2.369 178.124 175.900 -0.242 0.000 1.146 755 Y CA 0.892 58.851 58.100 -0.235 0.000 1.164 755 Y CB -0.012 38.555 38.460 0.178 0.000 0.982 755 Y HN 0.069 nan 8.280 nan 0.000 0.515 756 E N 0.025 120.183 120.200 -0.069 0.000 2.118 756 E HA -0.196 4.155 4.350 0.002 0.000 0.195 756 E C 2.097 178.623 176.600 -0.123 0.000 0.992 756 E CA 1.383 57.730 56.400 -0.087 0.000 0.804 756 E CB -0.504 29.177 29.700 -0.031 0.000 0.741 756 E HN 0.559 nan 8.360 nan 0.000 0.458 757 M N -0.041 119.431 119.600 -0.213 0.000 2.067 757 M HA -0.082 4.400 4.480 0.002 0.000 0.260 757 M C 2.550 178.828 176.300 -0.036 0.000 1.069 757 M CA 1.489 56.693 55.300 -0.161 0.000 1.117 757 M CB -1.426 31.034 32.600 -0.233 0.000 1.334 757 M HN 0.039 nan 8.290 nan 0.000 0.407 758 F N 1.351 121.260 119.950 -0.068 0.000 2.065 758 F HA -0.211 4.317 4.527 0.001 0.000 0.298 758 F C 2.875 178.613 175.800 -0.103 0.000 1.112 758 F CA 0.815 58.759 58.000 -0.094 0.000 1.212 758 F CB -0.852 38.105 39.000 -0.071 0.000 0.975 758 F HN 0.227 nan 8.300 nan 0.000 0.476 759 A N -0.541 122.331 122.820 0.087 0.000 2.024 759 A HA -0.240 4.081 4.320 0.002 0.000 0.220 759 A C 2.131 179.709 177.584 -0.010 0.000 1.164 759 A CA 1.684 53.702 52.037 -0.032 0.000 0.643 759 A CB -0.782 17.933 19.000 -0.476 0.000 0.806 759 A HN 0.515 nan 8.150 nan 0.000 0.451 760 Q N -0.533 119.260 119.800 -0.011 0.000 1.969 760 Q HA -0.154 4.188 4.340 0.002 0.000 0.198 760 Q C 2.429 178.436 176.000 0.013 0.000 0.978 760 Q CA 2.413 58.217 55.803 0.001 0.000 0.830 760 Q CB -0.289 28.444 28.738 -0.008 0.000 0.896 760 Q HN 0.797 nan 8.270 nan 0.000 0.431 761 T N -0.613 113.948 114.554 0.013 0.000 2.674 761 T HA -0.140 4.211 4.350 0.002 0.000 0.265 761 T C 1.987 176.685 174.700 -0.003 0.000 1.039 761 T CA 1.337 63.441 62.100 0.006 0.000 1.150 761 T CB -0.651 68.220 68.868 0.005 0.000 0.864 761 T HN 0.264 nan 8.240 nan 0.000 0.427 762 L N 0.620 121.830 121.223 -0.021 0.000 2.127 762 L HA -0.024 4.318 4.340 0.002 0.000 0.211 762 L C 1.949 178.832 176.870 0.022 0.000 1.089 762 L CA 1.071 55.876 54.840 -0.058 0.000 0.757 762 L CB -0.455 41.464 42.059 -0.234 0.000 0.899 762 L HN 0.411 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.839 119.800 0.065 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 763 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 763 Q CB 0.000 28.818 28.738 0.134 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481