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_C 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 0.000 177.606 177.584 0.037 0.000 1.274 463 A CA 0.000 52.055 52.037 0.030 0.000 0.836 463 A CB 0.000 19.016 19.000 0.026 0.000 0.831 464 L N 1.532 122.780 121.223 0.041 0.000 2.499 464 L HA 0.258 4.599 4.340 0.002 0.000 0.273 464 L C 1.083 177.975 176.870 0.036 0.000 1.195 464 L CA 0.307 55.175 54.840 0.047 0.000 0.882 464 L CB 0.245 42.334 42.059 0.051 0.000 1.133 464 L HN 0.528 nan 8.230 nan 0.000 0.483 465 R N 2.772 123.294 120.500 0.037 0.000 2.905 465 R HA -0.017 4.325 4.340 0.002 0.000 0.273 465 R C -0.350 175.962 176.300 0.020 0.000 1.033 465 R CA -0.420 55.696 56.100 0.028 0.000 1.182 465 R CB 0.450 30.767 30.300 0.030 0.000 1.097 465 R HN 0.715 nan 8.270 nan 0.000 0.504 466 E N 0.667 120.875 120.200 0.014 0.000 2.229 466 E HA 0.085 4.436 4.350 0.002 0.000 0.283 466 E C -1.119 175.480 176.600 -0.001 0.000 1.030 466 E CA 0.035 56.440 56.400 0.008 0.000 0.836 466 E CB 1.188 30.892 29.700 0.008 0.000 1.068 466 E HN 0.442 nan 8.360 nan 0.000 0.401 467 T N 4.235 118.783 114.554 -0.009 0.000 2.751 467 T HA 0.186 4.537 4.350 0.002 0.000 0.290 467 T C -0.416 174.266 174.700 -0.030 0.000 0.919 467 T CA -0.276 61.806 62.100 -0.030 0.000 1.136 467 T CB 0.108 68.951 68.868 -0.041 0.000 0.875 467 T HN 0.206 nan 8.240 nan 0.000 0.532 468 V N 6.068 125.962 119.914 -0.033 0.000 2.311 468 V HA 0.220 4.342 4.120 0.002 0.000 0.275 468 V C 0.425 176.508 176.094 -0.018 0.000 1.022 468 V CA -0.750 61.541 62.300 -0.015 0.000 0.830 468 V CB 1.119 32.945 31.823 0.005 0.000 1.012 468 V HN 0.686 nan 8.190 nan 0.000 0.452 469 V N 5.848 125.753 119.914 -0.015 0.000 2.775 469 V HA 0.472 4.593 4.120 0.002 0.000 0.299 469 V C 0.245 176.358 176.094 0.030 0.000 1.062 469 V CA -0.197 62.101 62.300 -0.003 0.000 1.063 469 V CB 1.008 32.827 31.823 -0.008 0.000 0.994 469 V HN 1.062 nan 8.190 nan 0.000 0.483 470 E N 2.095 122.335 120.200 0.066 0.000 2.423 470 E HA 0.604 4.955 4.350 0.002 0.000 0.280 470 E C -2.042 174.603 176.600 0.075 0.000 1.030 470 E CA -0.996 55.447 56.400 0.071 0.000 0.812 470 E CB 2.110 31.867 29.700 0.096 0.000 1.313 470 E HN 0.232 nan 8.360 nan 0.000 0.456 471 V N 1.111 121.040 119.914 0.025 0.000 2.370 471 V HA 0.336 4.457 4.120 0.002 0.000 0.279 471 V C -2.254 173.801 176.094 -0.064 0.000 1.029 471 V CA -1.897 60.400 62.300 -0.006 0.000 0.870 471 V CB 0.659 32.471 31.823 -0.019 0.000 0.984 471 V HN 0.587 nan 8.190 nan 0.000 0.451 472 P HA 0.040 nan 4.420 nan 0.000 0.262 472 P C 0.834 178.005 177.300 -0.214 0.000 1.199 472 P CA -0.013 62.917 63.100 -0.284 0.000 0.763 472 P CB 0.548 32.000 31.700 -0.413 0.000 0.790 473 Q N 3.047 122.729 119.800 -0.196 0.000 2.297 473 Q HA -0.031 4.310 4.340 0.002 0.000 0.204 473 Q C 0.420 176.321 176.000 -0.166 0.000 0.962 473 Q CA 1.029 56.743 55.803 -0.147 0.000 0.879 473 Q CB -0.367 28.302 28.738 -0.116 0.000 0.947 473 Q HN 0.347 nan 8.270 nan 0.000 0.462 474 V N 2.114 121.892 119.914 -0.227 0.000 2.532 474 V HA 0.522 4.644 4.120 0.002 0.000 0.295 474 V C -0.240 175.679 176.094 -0.292 0.000 1.041 474 V CA 0.238 62.402 62.300 -0.227 0.000 0.926 474 V CB 1.769 33.453 31.823 -0.232 0.000 0.992 474 V HN 0.580 nan 8.190 nan 0.000 0.457 475 T N 1.684 116.089 114.554 -0.248 0.000 2.910 475 T HA 0.384 4.735 4.350 0.002 0.000 0.287 475 T C 0.460 175.011 174.700 -0.247 0.000 1.050 475 T CA -0.354 61.552 62.100 -0.323 0.000 1.011 475 T CB 1.146 69.915 68.868 -0.164 0.000 1.195 475 T HN 0.672 nan 8.240 nan 0.000 0.540 476 W N 0.440 121.712 121.300 -0.048 0.000 2.341 476 W HA 0.006 4.667 4.660 0.002 0.000 0.283 476 W C 2.249 178.743 176.519 -0.042 0.000 1.215 476 W CA 0.784 58.103 57.345 -0.045 0.000 1.211 476 W CB -0.450 28.991 29.460 -0.032 0.000 1.131 476 W HN 0.808 nan 8.180 nan 0.000 0.552 477 E N 0.356 120.653 120.200 0.162 0.000 2.153 477 E HA -0.191 4.161 4.350 0.002 0.000 0.194 477 E C 0.899 177.526 176.600 0.046 0.000 0.988 477 E CA 1.528 57.981 56.400 0.088 0.000 0.811 477 E CB -0.326 29.405 29.700 0.052 0.000 0.746 477 E HN 0.437 nan 8.360 nan 0.000 0.466 478 D N 0.042 120.451 120.400 0.015 0.000 2.355 478 D HA 0.049 4.690 4.640 0.002 0.000 0.218 478 D C 0.076 176.374 176.300 -0.003 0.000 1.004 478 D CA 0.459 54.453 54.000 -0.009 0.000 0.880 478 D CB 0.287 41.059 40.800 -0.048 0.000 0.911 478 D HN 0.098 nan 8.370 nan 0.000 0.528 479 I N 1.325 121.912 120.570 0.029 0.000 2.312 479 I HA 0.277 4.448 4.170 0.002 0.000 0.290 479 I C 0.784 176.920 176.117 0.031 0.000 1.008 479 I CA -0.842 60.476 61.300 0.030 0.000 1.226 479 I CB 1.543 39.588 38.000 0.075 0.000 1.371 479 I HN -0.103 nan 8.210 nan 0.000 0.468 480 G N 4.285 113.088 108.800 0.005 0.000 2.364 480 G HA2 0.487 4.448 3.960 0.002 0.000 0.267 480 G HA3 0.487 4.448 3.960 0.002 0.000 0.267 480 G C 0.496 175.384 174.900 -0.019 0.000 1.233 480 G CA 0.499 45.596 45.100 -0.004 0.000 0.885 480 G HN 1.008 nan 8.290 nan 0.000 0.490 481 G N 1.177 109.964 108.800 -0.022 0.000 2.601 481 G HA2 -0.020 3.942 3.960 0.002 0.000 0.252 481 G HA3 -0.020 3.942 3.960 0.002 0.000 0.252 481 G C 0.559 175.431 174.900 -0.048 0.000 1.294 481 G CA -0.159 44.918 45.100 -0.040 0.000 0.912 481 G HN 1.835 nan 8.290 nan 0.000 0.574 482 L N -1.627 119.555 121.223 -0.068 0.000 3.717 482 L HA -0.194 4.148 4.340 0.002 0.000 0.411 482 L C 1.815 178.635 176.870 -0.083 0.000 1.233 482 L CA 1.099 55.890 54.840 -0.082 0.000 0.917 482 L CB -1.183 40.823 42.059 -0.088 0.000 1.902 482 L HN 0.699 nan 8.230 nan 0.000 0.894 483 E N 0.918 121.068 120.200 -0.083 0.000 2.051 483 E HA -0.182 4.169 4.350 0.002 0.000 0.192 483 E C 1.723 178.253 176.600 -0.117 0.000 0.991 483 E CA 1.721 58.056 56.400 -0.108 0.000 0.799 483 E CB -0.188 29.459 29.700 -0.088 0.000 0.748 483 E HN 0.785 nan 8.360 nan 0.000 0.449 484 D N 1.040 121.390 120.400 -0.083 0.000 2.133 484 D HA -0.182 4.460 4.640 0.002 0.000 0.192 484 D C 2.073 178.334 176.300 -0.065 0.000 1.001 484 D CA 2.335 56.295 54.000 -0.066 0.000 0.844 484 D CB -0.862 39.912 40.800 -0.042 0.000 0.944 484 D HN 0.306 nan 8.370 nan 0.000 0.447 485 V N -0.999 118.880 119.914 -0.059 0.000 2.453 485 V HA -0.119 4.003 4.120 0.002 0.000 0.247 485 V C 2.410 178.480 176.094 -0.041 0.000 1.048 485 V CA 1.245 63.534 62.300 -0.019 0.000 1.049 485 V CB -0.828 30.989 31.823 -0.009 0.000 0.672 485 V HN -0.053 nan 8.190 nan 0.000 0.457 486 K N 0.531 120.850 120.400 -0.134 0.000 2.044 486 K HA -0.225 4.097 4.320 0.002 0.000 0.210 486 K C 2.483 178.851 176.600 -0.386 0.000 1.049 486 K CA 2.314 58.388 56.287 -0.355 0.000 0.927 486 K CB -0.339 31.811 32.500 -0.584 0.000 0.713 486 K HN 0.533 nan 8.250 nan 0.000 0.443 487 R N 1.179 121.512 120.500 -0.278 0.000 2.070 487 R HA -0.164 4.178 4.340 0.002 0.000 0.233 487 R C 2.224 178.415 176.300 -0.181 0.000 1.137 487 R CA 1.567 57.534 56.100 -0.222 0.000 0.945 487 R CB -0.092 30.117 30.300 -0.150 0.000 0.845 487 R HN 0.065 nan 8.270 nan 0.000 0.430 488 E N 0.793 120.927 120.200 -0.109 0.000 2.130 488 E HA -0.218 4.133 4.350 0.002 0.000 0.196 488 E C 2.029 178.602 176.600 -0.044 0.000 0.998 488 E CA 1.284 57.646 56.400 -0.064 0.000 0.806 488 E CB -0.178 29.527 29.700 0.008 0.000 0.738 488 E HN 0.434 nan 8.360 nan 0.000 0.459 489 L N 0.324 121.556 121.223 0.014 0.000 2.017 489 L HA -0.230 4.111 4.340 0.002 0.000 0.208 489 L C 2.735 179.600 176.870 -0.007 0.000 1.073 489 L CA 1.258 56.157 54.840 0.099 0.000 0.745 489 L CB -0.286 41.934 42.059 0.269 0.000 0.894 489 L HN 0.187 nan 8.230 nan 0.000 0.432 490 Q N -0.217 119.537 119.800 -0.076 0.000 2.061 490 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 490 Q C 1.957 177.710 176.000 -0.412 0.000 0.984 490 Q CA 1.779 57.500 55.803 -0.137 0.000 0.846 490 Q CB -0.147 28.505 28.738 -0.143 0.000 0.902 490 Q HN 0.534 nan 8.270 nan 0.000 0.421 491 E N 0.185 120.009 120.200 -0.626 0.000 2.331 491 E HA -0.160 4.191 4.350 0.002 0.000 0.199 491 E C 1.680 178.093 176.600 -0.312 0.000 1.008 491 E CA 0.627 56.505 56.400 -0.869 0.000 0.843 491 E CB 0.043 29.424 29.700 -0.533 0.000 0.761 491 E HN 0.362 nan 8.360 nan 0.000 0.507 492 L N -0.313 120.793 121.223 -0.196 0.000 2.515 492 L HA 0.012 4.353 4.340 0.002 0.000 0.223 492 L C 2.039 178.723 176.870 -0.310 0.000 1.079 492 L CA 0.171 54.937 54.840 -0.124 0.000 0.857 492 L CB 0.481 42.515 42.059 -0.042 0.000 1.050 492 L HN 0.100 nan 8.230 nan 0.000 0.476 493 V N -5.582 114.130 119.914 -0.335 0.000 3.090 493 V HA 0.102 4.224 4.120 0.002 0.000 0.237 493 V C 1.997 178.006 176.094 -0.142 0.000 1.209 493 V CA -0.198 61.870 62.300 -0.387 0.000 1.209 493 V CB -0.073 31.457 31.823 -0.489 0.000 0.971 493 V HN 0.148 nan 8.190 nan 0.000 0.477 494 Q N 0.447 120.242 119.800 -0.008 0.000 1.942 494 Q HA -0.130 4.211 4.340 0.002 0.000 0.203 494 Q C 2.293 178.461 176.000 0.280 0.000 0.987 494 Q CA 2.538 58.440 55.803 0.165 0.000 0.844 494 Q CB -0.761 28.171 28.738 0.323 0.000 0.911 494 Q HN 0.799 nan 8.270 nan 0.000 0.423 495 Y N 1.197 121.553 120.300 0.093 0.000 2.102 495 Y HA -0.219 4.332 4.550 0.002 0.000 0.280 495 Y C -0.153 175.660 175.900 -0.145 0.000 1.178 495 Y CA 0.988 59.221 58.100 0.222 0.000 1.146 495 Y CB -1.645 37.060 38.460 0.410 0.000 0.968 495 Y HN 0.293 nan 8.280 nan 0.000 0.504 496 P HA -0.142 nan 4.420 nan 0.000 0.218 496 P C 1.736 178.792 177.300 -0.406 0.000 1.149 496 P CA 1.375 63.840 63.100 -1.058 0.000 0.817 496 P CB -0.072 31.153 31.700 -0.790 0.000 0.785 497 V N 0.205 120.004 119.914 -0.193 0.000 2.446 497 V HA -0.058 4.064 4.120 0.002 0.000 0.244 497 V C 2.007 178.055 176.094 -0.077 0.000 1.039 497 V CA 1.715 63.952 62.300 -0.104 0.000 1.045 497 V CB -0.706 31.077 31.823 -0.067 0.000 0.681 497 V HN -0.002 nan 8.190 nan 0.000 0.459 498 E N -1.331 118.836 120.200 -0.055 0.000 2.479 498 E HA 0.092 4.443 4.350 0.002 0.000 0.193 498 E C 0.162 176.498 176.600 -0.439 0.000 1.049 498 E CA 0.156 56.448 56.400 -0.180 0.000 0.870 498 E CB 0.183 29.797 29.700 -0.143 0.000 0.944 498 E HN 0.663 nan 8.360 nan 0.000 0.492 499 H N -1.145 117.933 119.070 0.015 0.000 2.779 499 H HA 0.145 4.702 4.556 0.002 0.000 0.230 499 H C -2.073 173.332 175.328 0.129 0.000 1.365 499 H CA -1.372 54.721 56.048 0.075 0.000 1.086 499 H CB 0.777 30.606 29.762 0.111 0.000 2.038 499 H HN 0.093 nan 8.280 nan 0.000 0.558 500 P HA -0.182 nan 4.420 nan 0.000 0.218 500 P C 1.522 178.935 177.300 0.187 0.000 1.148 500 P CA 1.392 64.546 63.100 0.089 0.000 0.822 500 P CB 0.301 32.013 31.700 0.020 0.000 0.784 501 D N 0.731 121.223 120.400 0.154 0.000 2.116 501 D HA -0.226 4.415 4.640 0.002 0.000 0.193 501 D C 1.514 177.914 176.300 0.167 0.000 0.998 501 D CA 1.732 55.811 54.000 0.131 0.000 0.836 501 D CB -0.959 39.894 40.800 0.089 0.000 0.951 501 D HN 0.121 nan 8.370 nan 0.000 0.449 502 K N -0.677 119.880 120.400 0.262 0.000 2.211 502 K HA 0.068 4.389 4.320 0.002 0.000 0.203 502 K C 2.070 178.861 176.600 0.320 0.000 1.050 502 K CA 0.614 57.060 56.287 0.264 0.000 0.945 502 K CB -0.378 32.291 32.500 0.281 0.000 0.732 502 K HN 0.194 nan 8.250 nan 0.000 0.451 503 F N -0.457 119.602 119.950 0.182 0.000 2.234 503 F HA -0.084 4.444 4.527 0.002 0.000 0.296 503 F C 1.484 177.365 175.800 0.134 0.000 1.089 503 F CA 0.250 58.356 58.000 0.176 0.000 1.343 503 F CB 0.058 39.144 39.000 0.143 0.000 1.040 503 F HN -0.089 nan 8.300 nan 0.000 0.498 504 L N 0.276 121.661 121.223 0.270 0.000 2.109 504 L HA -0.128 4.213 4.340 0.002 0.000 0.207 504 L C 2.052 178.963 176.870 0.068 0.000 1.086 504 L CA 1.514 56.441 54.840 0.146 0.000 0.760 504 L CB -1.074 41.049 42.059 0.107 0.000 0.910 504 L HN -0.014 nan 8.230 nan 0.000 0.437 505 K N -0.902 119.508 120.400 0.017 0.000 1.991 505 K HA -0.152 4.169 4.320 0.002 0.000 0.212 505 K C 1.909 178.382 176.600 -0.211 0.000 1.049 505 K CA 1.657 57.849 56.287 -0.159 0.000 0.932 505 K CB -0.321 31.987 32.500 -0.319 0.000 0.717 505 K HN 0.108 nan 8.250 nan 0.000 0.441 506 F N -0.562 119.380 119.950 -0.013 0.000 2.710 506 F HA 0.081 4.610 4.527 0.002 0.000 0.298 506 F C 1.794 177.583 175.800 -0.019 0.000 1.137 506 F CA 0.889 58.866 58.000 -0.038 0.000 1.444 506 F CB 0.341 39.284 39.000 -0.095 0.000 1.111 506 F HN 0.338 nan 8.300 nan 0.000 0.580 507 G N 0.804 109.693 108.800 0.149 0.000 2.812 507 G HA2 -0.373 3.588 3.960 0.002 0.000 0.219 507 G HA3 -0.373 3.588 3.960 0.002 0.000 0.219 507 G C 0.675 175.651 174.900 0.127 0.000 1.275 507 G CA -0.051 45.118 45.100 0.115 0.000 0.769 507 G HN 0.343 nan 8.290 nan 0.000 0.527 508 M N 2.696 122.362 119.600 0.110 0.000 2.243 508 M HA 0.471 4.952 4.480 0.002 0.000 0.365 508 M C 0.522 176.936 176.300 0.192 0.000 1.327 508 M CA 1.125 56.485 55.300 0.101 0.000 0.918 508 M CB 0.145 32.763 32.600 0.029 0.000 1.894 508 M HN 0.742 nan 8.290 nan 0.000 0.473 509 T N 2.273 116.941 114.554 0.191 0.000 2.902 509 T HA 0.794 5.145 4.350 0.002 0.000 0.283 509 T C -2.292 172.562 174.700 0.256 0.000 1.009 509 T CA -1.483 60.759 62.100 0.237 0.000 1.051 509 T CB 0.786 69.746 68.868 0.153 0.000 0.999 509 T HN 0.636 nan 8.240 nan 0.000 0.474 510 P HA 0.346 nan 4.420 nan 0.000 0.277 510 P C -0.486 176.934 177.300 0.199 0.000 1.276 510 P CA -0.752 62.503 63.100 0.258 0.000 0.788 510 P CB 0.278 32.037 31.700 0.099 0.000 1.114 511 S N -1.169 114.663 115.700 0.219 0.000 2.565 511 S HA 0.338 4.809 4.470 0.002 0.000 0.290 511 S C 0.700 175.495 174.600 0.325 0.000 1.150 511 S CA -0.846 57.492 58.200 0.231 0.000 1.058 511 S CB 1.647 64.980 63.200 0.221 0.000 1.032 511 S HN 0.252 nan 8.310 nan 0.000 0.510 512 K N 0.957 121.481 120.400 0.207 0.000 2.217 512 K HA 0.177 4.498 4.320 0.002 0.000 0.202 512 K C 1.010 177.570 176.600 -0.068 0.000 1.051 512 K CA 0.827 57.207 56.287 0.155 0.000 0.952 512 K CB -0.193 32.349 32.500 0.071 0.000 0.736 512 K HN 0.836 nan 8.250 nan 0.000 0.453 513 G N -0.364 108.347 108.800 -0.149 0.000 2.488 513 G HA2 0.430 4.391 3.960 0.002 0.000 0.301 513 G HA3 0.430 4.391 3.960 0.002 0.000 0.301 513 G C -1.834 172.916 174.900 -0.249 0.000 1.339 513 G CA -0.656 44.097 45.100 -0.578 0.000 0.803 513 G HN -0.115 nan 8.290 nan 0.000 0.482 514 V N 0.143 119.873 119.914 -0.307 0.000 3.012 514 V HA 0.647 4.769 4.120 0.002 0.000 0.307 514 V C -0.975 174.984 176.094 -0.225 0.000 1.166 514 V CA -0.728 61.464 62.300 -0.181 0.000 0.974 514 V CB 2.162 33.864 31.823 -0.201 0.000 1.040 514 V HN 0.777 nan 8.190 nan 0.000 0.428 515 L N 4.266 125.422 121.223 -0.112 0.000 2.342 515 L HA 0.606 4.947 4.340 0.002 0.000 0.276 515 L C -1.227 175.721 176.870 0.130 0.000 0.997 515 L CA -0.309 54.523 54.840 -0.013 0.000 0.838 515 L CB 1.026 43.133 42.059 0.080 0.000 1.224 515 L HN 0.572 nan 8.230 nan 0.000 0.416 516 F N 4.881 124.976 119.950 0.242 0.000 2.427 516 F HA 0.316 4.844 4.527 0.002 0.000 0.352 516 F C 0.049 176.020 175.800 0.286 0.000 1.100 516 F CA -0.653 57.476 58.000 0.215 0.000 1.191 516 F CB 0.732 39.842 39.000 0.182 0.000 1.128 516 F HN 0.434 nan 8.300 nan 0.000 0.533 517 Y N 0.571 121.108 120.300 0.395 0.000 2.570 517 Y HA 0.971 5.523 4.550 0.002 0.000 0.345 517 Y C -0.308 175.802 175.900 0.351 0.000 1.014 517 Y CA -1.434 56.864 58.100 0.331 0.000 1.063 517 Y CB 2.006 40.645 38.460 0.299 0.000 1.272 517 Y HN 0.783 nan 8.280 nan 0.000 0.477 518 G N 0.771 109.763 108.800 0.321 0.000 2.328 518 G HA2 0.364 4.325 3.960 0.002 0.000 0.299 518 G HA3 0.364 4.325 3.960 0.002 0.000 0.299 518 G C -3.567 171.139 174.900 -0.324 0.000 1.435 518 G CA -1.264 43.813 45.100 -0.038 0.000 0.865 518 G HN 0.515 nan 8.290 nan 0.000 0.601 519 P HA 0.319 nan 4.420 nan 0.000 0.271 519 P C -2.737 174.470 177.300 -0.156 0.000 1.233 519 P CA -1.030 61.736 63.100 -0.558 0.000 0.789 519 P CB 0.036 31.460 31.700 -0.461 0.000 0.951 520 P HA 0.208 nan 4.420 nan 0.000 0.276 520 P C 0.505 177.799 177.300 -0.010 0.000 1.235 520 P CA 0.785 63.899 63.100 0.023 0.000 0.772 520 P CB 0.032 31.768 31.700 0.060 0.000 0.871 521 G N 1.929 110.725 108.800 -0.006 0.000 2.325 521 G HA2 -0.207 3.755 3.960 0.002 0.000 0.248 521 G HA3 -0.207 3.755 3.960 0.002 0.000 0.248 521 G C 0.327 175.203 174.900 -0.039 0.000 1.108 521 G CA -0.199 44.894 45.100 -0.012 0.000 0.881 521 G HN 0.579 nan 8.290 nan 0.000 0.494 522 C N -0.658 118.604 119.300 -0.065 0.000 3.642 522 C HA 0.657 5.119 4.460 0.002 0.000 0.305 522 C C 1.969 176.887 174.990 -0.120 0.000 1.492 522 C CA 0.439 59.394 59.018 -0.105 0.000 1.809 522 C CB -0.143 27.499 27.740 -0.163 0.000 2.639 522 C HN 2.208 nan 8.230 nan 0.000 0.672 523 G N 1.472 110.215 108.800 -0.095 0.000 2.138 523 G HA2 -0.203 3.758 3.960 0.002 0.000 0.193 523 G HA3 -0.203 3.758 3.960 0.002 0.000 0.193 523 G C 0.795 175.599 174.900 -0.161 0.000 0.998 523 G CA 0.325 45.358 45.100 -0.111 0.000 0.668 523 G HN 0.464 nan 8.290 nan 0.000 0.516 524 K N -0.397 119.927 120.400 -0.127 0.000 2.074 524 K HA -0.109 4.213 4.320 0.002 0.000 0.209 524 K C 2.579 179.183 176.600 0.007 0.000 1.048 524 K CA 1.969 58.193 56.287 -0.104 0.000 0.926 524 K CB -0.202 32.374 32.500 0.127 0.000 0.713 524 K HN 0.391 nan 8.250 nan 0.000 0.444 525 T N 1.748 116.323 114.554 0.035 0.000 2.737 525 T HA -0.050 4.301 4.350 0.002 0.000 0.265 525 T C 1.837 176.408 174.700 -0.214 0.000 1.038 525 T CA 0.909 62.961 62.100 -0.081 0.000 1.144 525 T CB -0.138 68.771 68.868 0.067 0.000 0.866 525 T HN 0.105 nan 8.240 nan 0.000 0.434 526 L N 0.659 121.786 121.223 -0.159 0.000 2.012 526 L HA -0.110 4.231 4.340 0.002 0.000 0.210 526 L C 2.557 179.298 176.870 -0.215 0.000 1.073 526 L CA 1.317 56.042 54.840 -0.190 0.000 0.748 526 L CB -0.842 41.138 42.059 -0.132 0.000 0.891 526 L HN 0.251 nan 8.230 nan 0.000 0.431 527 L N -0.115 121.008 121.223 -0.167 0.000 2.042 527 L HA -0.246 4.095 4.340 0.002 0.000 0.210 527 L C 2.888 179.738 176.870 -0.034 0.000 1.076 527 L CA 1.386 56.174 54.840 -0.087 0.000 0.749 527 L CB -0.688 41.243 42.059 -0.214 0.000 0.893 527 L HN 0.290 nan 8.230 nan 0.000 0.432 528 A N -0.440 122.336 122.820 -0.073 0.000 1.969 528 A HA -0.187 4.134 4.320 0.002 0.000 0.218 528 A C 2.309 179.800 177.584 -0.154 0.000 1.169 528 A CA 1.502 53.501 52.037 -0.063 0.000 0.635 528 A CB -0.223 18.409 19.000 -0.613 0.000 0.810 528 A HN 0.313 nan 8.150 nan 0.000 0.445 529 K N -0.433 119.711 120.400 -0.427 0.000 2.005 529 K HA 0.091 4.412 4.320 0.002 0.000 0.206 529 K C 2.417 178.710 176.600 -0.513 0.000 1.044 529 K CA 0.902 56.775 56.287 -0.689 0.000 0.942 529 K CB -0.366 31.661 32.500 -0.788 0.000 0.727 529 K HN 0.362 nan 8.250 nan 0.000 0.439 530 A N 1.712 124.209 122.820 -0.537 0.000 1.896 530 A HA -0.261 4.060 4.320 0.002 0.000 0.220 530 A C 2.172 179.234 177.584 -0.869 0.000 1.206 530 A CA 1.954 53.504 52.037 -0.812 0.000 0.647 530 A CB -0.788 17.570 19.000 -1.071 0.000 0.828 530 A HN 0.347 nan 8.150 nan 0.000 0.455 531 I N -0.318 119.899 120.570 -0.589 0.000 2.208 531 I HA -0.211 3.960 4.170 0.002 0.000 0.245 531 I C 2.621 178.672 176.117 -0.110 0.000 1.097 531 I CA 1.603 62.781 61.300 -0.204 0.000 1.363 531 I CB -0.516 37.574 38.000 0.151 0.000 1.051 531 I HN 0.324 nan 8.210 nan 0.000 0.413 532 A N 0.282 123.048 122.820 -0.091 0.000 1.877 532 A HA -0.298 4.023 4.320 0.002 0.000 0.216 532 A C 2.206 179.738 177.584 -0.087 0.000 1.186 532 A CA 2.147 54.178 52.037 -0.009 0.000 0.620 532 A CB -1.349 17.716 19.000 0.108 0.000 0.822 532 A HN 0.697 nan 8.150 nan 0.000 0.443 533 N N -0.431 118.144 118.700 -0.207 0.000 2.166 533 N HA -0.230 4.512 4.740 0.002 0.000 0.186 533 N C 1.665 177.081 175.510 -0.156 0.000 1.019 533 N CA 1.719 54.651 53.050 -0.197 0.000 0.856 533 N CB -0.224 38.099 38.487 -0.274 0.000 0.993 533 N HN 0.527 nan 8.380 nan 0.000 0.426 534 E N 0.401 120.481 120.200 -0.201 0.000 2.038 534 E HA -0.139 4.212 4.350 0.002 0.000 0.195 534 E C 1.113 177.734 176.600 0.035 0.000 1.000 534 E CA 1.532 57.911 56.400 -0.034 0.000 0.803 534 E CB -0.673 29.113 29.700 0.143 0.000 0.750 534 E HN 0.452 nan 8.360 nan 0.000 0.448 535 C N 1.556 120.874 119.300 0.030 0.000 2.503 535 C HA 0.060 4.521 4.460 0.002 0.000 0.285 535 C C 0.174 175.172 174.990 0.014 0.000 1.473 535 C CA 0.122 59.161 59.018 0.034 0.000 1.708 535 C CB -1.547 26.210 27.740 0.028 0.000 1.638 535 C HN 0.452 nan 8.230 nan 0.000 0.585 536 Q N -0.952 118.845 119.800 -0.005 0.000 2.439 536 Q HA -0.220 4.121 4.340 0.002 0.000 0.325 536 Q C 0.059 176.060 176.000 0.001 0.000 1.372 536 Q CA 1.169 56.966 55.803 -0.010 0.000 0.909 536 Q CB -1.477 27.260 28.738 -0.002 0.000 1.167 536 Q HN 0.823 nan 8.270 nan 0.000 0.418 537 A N 0.338 123.163 122.820 0.008 0.000 2.346 537 A HA 0.738 5.059 4.320 0.002 0.000 0.313 537 A C 0.316 177.929 177.584 0.048 0.000 1.140 537 A CA -0.690 51.365 52.037 0.031 0.000 0.826 537 A CB 0.909 19.938 19.000 0.048 0.000 1.332 537 A HN 0.233 nan 8.150 nan 0.000 0.457 538 N N -0.397 118.338 118.700 0.058 0.000 2.467 538 N HA 0.437 5.178 4.740 0.002 0.000 0.262 538 N C -1.526 174.070 175.510 0.143 0.000 1.234 538 N CA 0.414 53.511 53.050 0.078 0.000 0.952 538 N CB 0.881 39.391 38.487 0.039 0.000 1.158 538 N HN 0.508 nan 8.380 nan 0.000 0.463 539 F N 1.617 121.541 119.950 -0.043 0.000 2.539 539 F HA 0.522 5.050 4.527 0.002 0.000 0.328 539 F C -1.017 174.750 175.800 -0.055 0.000 1.148 539 F CA -0.778 57.192 58.000 -0.049 0.000 0.940 539 F CB 0.656 39.618 39.000 -0.063 0.000 1.194 539 F HN 0.280 nan 8.300 nan 0.000 0.438 540 I N 4.564 124.774 120.570 -0.600 0.000 2.404 540 I HA 0.363 4.535 4.170 0.002 0.000 0.293 540 I C -0.380 175.270 176.117 -0.777 0.000 0.992 540 I CA -0.753 60.223 61.300 -0.539 0.000 1.149 540 I CB 1.974 39.744 38.000 -0.384 0.000 1.315 540 I HN 0.563 nan 8.210 nan 0.000 0.446 541 S N 7.344 122.753 115.700 -0.486 0.000 2.594 541 S HA 0.600 5.071 4.470 0.002 0.000 0.322 541 S C -0.756 173.702 174.600 -0.236 0.000 1.085 541 S CA -0.500 57.516 58.200 -0.307 0.000 1.116 541 S CB 0.195 63.426 63.200 0.052 0.000 0.979 541 S HN 0.395 nan 8.310 nan 0.000 0.465 542 I N 5.289 125.629 120.570 -0.384 0.000 2.331 542 I HA 0.417 4.589 4.170 0.002 0.000 0.292 542 I C 0.491 176.528 176.117 -0.133 0.000 0.998 542 I CA -0.003 61.161 61.300 -0.226 0.000 1.267 542 I CB 1.359 39.221 38.000 -0.229 0.000 1.386 542 I HN 0.594 nan 8.210 nan 0.000 0.476 543 K N 3.123 123.501 120.400 -0.036 0.000 2.450 543 K HA 0.540 4.861 4.320 0.002 0.000 0.248 543 K C 1.239 177.850 176.600 0.019 0.000 1.056 543 K CA -0.496 55.784 56.287 -0.012 0.000 0.974 543 K CB 0.503 33.018 32.500 0.026 0.000 1.334 543 K HN 0.620 nan 8.250 nan 0.000 0.516 544 G N 1.153 109.966 108.800 0.022 0.000 2.453 544 G HA2 -0.156 3.806 3.960 0.002 0.000 0.215 544 G HA3 -0.156 3.806 3.960 0.002 0.000 0.215 544 G C -1.180 173.751 174.900 0.052 0.000 1.201 544 G CA 0.870 45.984 45.100 0.025 0.000 0.784 544 G HN 0.398 nan 8.290 nan 0.000 0.545 545 P HA -0.050 nan 4.420 nan 0.000 0.216 545 P C 1.574 178.939 177.300 0.109 0.000 1.150 545 P CA 1.504 64.664 63.100 0.100 0.000 0.837 545 P CB 0.039 31.790 31.700 0.084 0.000 0.786 546 E N -0.229 120.020 120.200 0.082 0.000 2.058 546 E HA -0.184 4.167 4.350 0.002 0.000 0.194 546 E C 1.883 178.546 176.600 0.104 0.000 0.997 546 E CA 1.077 57.529 56.400 0.086 0.000 0.801 546 E CB -0.721 29.015 29.700 0.061 0.000 0.746 546 E HN 0.085 nan 8.360 nan 0.000 0.450 547 L N 0.495 121.772 121.223 0.091 0.000 2.013 547 L HA -0.255 4.086 4.340 0.002 0.000 0.212 547 L C 2.684 179.615 176.870 0.103 0.000 1.073 547 L CA 1.202 56.089 54.840 0.077 0.000 0.753 547 L CB -0.484 41.586 42.059 0.018 0.000 0.890 547 L HN 0.279 nan 8.230 nan 0.000 0.432 548 L N -0.944 120.343 121.223 0.106 0.000 2.079 548 L HA -0.238 4.103 4.340 0.002 0.000 0.210 548 L C 2.634 179.708 176.870 0.339 0.000 1.081 548 L CA 1.483 56.425 54.840 0.170 0.000 0.752 548 L CB -0.668 41.519 42.059 0.213 0.000 0.896 548 L HN 0.312 nan 8.230 nan 0.000 0.433 549 T N -0.455 114.272 114.554 0.289 0.000 2.684 549 T HA -0.243 4.108 4.350 0.002 0.000 0.267 549 T C 1.855 176.689 174.700 0.225 0.000 1.036 549 T CA 1.529 63.794 62.100 0.276 0.000 1.148 549 T CB -0.171 68.797 68.868 0.168 0.000 0.863 549 T HN 0.253 nan 8.240 nan 0.000 0.436 550 M N -0.829 118.876 119.600 0.174 0.000 2.279 550 M HA -0.058 4.424 4.480 0.002 0.000 0.264 550 M C 2.048 178.437 176.300 0.149 0.000 1.062 550 M CA 1.301 56.682 55.300 0.135 0.000 1.099 550 M CB -0.202 32.468 32.600 0.116 0.000 1.394 550 M HN 0.405 nan 8.290 nan 0.000 0.426 551 W N 0.140 121.418 121.300 -0.037 0.000 2.441 551 W HA -0.075 4.585 4.660 -0.001 0.000 0.302 551 W C 1.587 178.042 176.519 -0.106 0.000 1.191 551 W CA 1.169 58.430 57.345 -0.140 0.000 1.327 551 W CB -0.361 28.918 29.460 -0.302 0.000 1.128 551 W HN 0.027 nan 8.180 nan 0.000 0.522 552 F N 0.465 120.400 119.950 -0.026 0.000 2.146 552 F HA 0.066 4.594 4.527 0.001 0.000 0.298 552 F C 2.552 178.228 175.800 -0.206 0.000 1.096 552 F CA 1.908 59.776 58.000 -0.219 0.000 1.275 552 F CB -1.196 37.802 39.000 -0.004 0.000 1.008 552 F HN -0.026 nan 8.300 nan 0.000 0.480 553 G N -1.175 107.691 108.800 0.109 0.000 2.985 553 G HA2 0.004 3.965 3.960 0.002 0.000 0.209 553 G HA3 0.004 3.965 3.960 0.002 0.000 0.209 553 G C 0.449 175.337 174.900 -0.019 0.000 1.165 553 G CA 0.118 45.242 45.100 0.039 0.000 0.776 553 G HN 0.380 nan 8.290 nan 0.000 0.541 554 E N -0.232 119.923 120.200 -0.075 0.000 2.539 554 E HA -0.208 4.143 4.350 0.002 0.000 0.253 554 E C 0.399 176.985 176.600 -0.023 0.000 1.145 554 E CA 0.587 56.938 56.400 -0.083 0.000 0.738 554 E CB -1.645 27.998 29.700 -0.096 0.000 1.308 554 E HN 0.612 nan 8.360 nan 0.000 0.409 555 S N -0.369 115.337 115.700 0.010 0.000 2.438 555 S HA 0.145 4.616 4.470 0.002 0.000 0.227 555 S C 0.974 175.598 174.600 0.040 0.000 1.265 555 S CA -0.527 57.688 58.200 0.024 0.000 1.265 555 S CB 0.483 63.703 63.200 0.033 0.000 0.987 555 S HN 0.320 nan 8.310 nan 0.000 0.502 556 E N 1.322 121.543 120.200 0.036 0.000 2.418 556 E HA -0.021 4.331 4.350 0.002 0.000 0.197 556 E C 1.538 178.165 176.600 0.045 0.000 1.026 556 E CA 0.879 57.307 56.400 0.048 0.000 0.862 556 E CB -0.564 29.160 29.700 0.041 0.000 0.799 556 E HN 0.647 nan 8.360 nan 0.000 0.518 557 A N 1.958 124.798 122.820 0.034 0.000 2.024 557 A HA -0.232 4.089 4.320 0.002 0.000 0.220 557 A C 1.776 179.392 177.584 0.052 0.000 1.164 557 A CA 1.655 53.712 52.037 0.033 0.000 0.643 557 A CB -0.926 18.087 19.000 0.022 0.000 0.806 557 A HN 0.310 nan 8.150 nan 0.000 0.451 558 N N -0.444 118.292 118.700 0.060 0.000 2.585 558 N HA -0.039 4.702 4.740 0.002 0.000 0.188 558 N C 1.167 176.744 175.510 0.111 0.000 1.102 558 N CA 0.882 53.976 53.050 0.075 0.000 0.920 558 N CB -0.184 38.345 38.487 0.069 0.000 0.963 558 N HN 0.291 nan 8.380 nan 0.000 0.447 559 V N 0.382 120.375 119.914 0.130 0.000 2.515 559 V HA -0.182 3.939 4.120 0.002 0.000 0.250 559 V C 2.335 178.616 176.094 0.312 0.000 1.058 559 V CA 1.271 63.705 62.300 0.222 0.000 1.064 559 V CB -0.394 31.539 31.823 0.184 0.000 0.675 559 V HN 0.298 nan 8.190 nan 0.000 0.461 560 R N 0.531 121.140 120.500 0.182 0.000 2.080 560 R HA -0.226 4.116 4.340 0.002 0.000 0.236 560 R C 2.447 178.854 176.300 0.178 0.000 1.137 560 R CA 2.158 58.351 56.100 0.156 0.000 0.943 560 R CB -0.447 29.896 30.300 0.073 0.000 0.846 560 R HN 0.538 nan 8.270 nan 0.000 0.431 561 E N 0.867 121.142 120.200 0.124 0.000 2.038 561 E HA -0.220 4.131 4.350 0.002 0.000 0.195 561 E C 2.021 178.673 176.600 0.087 0.000 1.000 561 E CA 1.975 58.428 56.400 0.089 0.000 0.803 561 E CB -0.238 29.499 29.700 0.061 0.000 0.750 561 E HN 0.512 nan 8.360 nan 0.000 0.448 562 I N 0.100 120.723 120.570 0.089 0.000 2.145 562 I HA -0.310 3.861 4.170 0.002 0.000 0.244 562 I C 2.477 178.578 176.117 -0.027 0.000 1.075 562 I CA 1.489 62.793 61.300 0.006 0.000 1.332 562 I CB -0.456 37.545 38.000 0.003 0.000 1.033 562 I HN 0.063 nan 8.210 nan 0.000 0.410 563 F N 0.945 120.925 119.950 0.051 0.000 2.146 563 F HA -0.199 4.329 4.527 0.002 0.000 0.298 563 F C 2.279 178.094 175.800 0.025 0.000 1.096 563 F CA 1.478 59.505 58.000 0.046 0.000 1.275 563 F CB -0.416 38.618 39.000 0.057 0.000 1.008 563 F HN 0.073 nan 8.300 nan 0.000 0.480 564 D N 0.346 120.862 120.400 0.194 0.000 2.127 564 D HA -0.258 4.383 4.640 0.002 0.000 0.190 564 D C 2.114 178.448 176.300 0.057 0.000 1.000 564 D CA 1.495 55.559 54.000 0.106 0.000 0.839 564 D CB -0.546 40.301 40.800 0.079 0.000 0.955 564 D HN 0.118 nan 8.370 nan 0.000 0.446 565 K N 0.268 120.685 120.400 0.027 0.000 2.228 565 K HA -0.168 4.153 4.320 0.002 0.000 0.205 565 K C 1.808 178.391 176.600 -0.029 0.000 1.045 565 K CA 1.461 57.743 56.287 -0.008 0.000 0.931 565 K CB -0.052 32.432 32.500 -0.027 0.000 0.727 565 K HN 0.112 nan 8.250 nan 0.000 0.458 566 A N 0.415 123.207 122.820 -0.048 0.000 1.903 566 A HA -0.045 4.276 4.320 0.002 0.000 0.213 566 A C 2.070 179.652 177.584 -0.002 0.000 1.185 566 A CA 1.001 52.995 52.037 -0.071 0.000 0.628 566 A CB -0.389 18.512 19.000 -0.164 0.000 0.830 566 A HN 0.284 nan 8.150 nan 0.000 0.446 567 R N -0.450 120.077 120.500 0.044 0.000 2.073 567 R HA -0.173 4.168 4.340 0.002 0.000 0.234 567 R C 2.496 178.821 176.300 0.042 0.000 1.134 567 R CA 1.709 57.849 56.100 0.065 0.000 0.952 567 R CB -0.219 30.137 30.300 0.093 0.000 0.850 567 R HN 0.668 nan 8.270 nan 0.000 0.433 568 Q N 0.170 119.990 119.800 0.032 0.000 2.167 568 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 568 Q C 1.154 177.163 176.000 0.015 0.000 0.970 568 Q CA 1.731 57.548 55.803 0.023 0.000 0.855 568 Q CB 0.077 28.827 28.738 0.021 0.000 0.911 568 Q HN 0.383 nan 8.270 nan 0.000 0.438 569 A N 0.475 123.300 122.820 0.008 0.000 2.278 569 A HA 0.485 4.806 4.320 0.002 0.000 0.212 569 A C 0.872 178.464 177.584 0.013 0.000 1.213 569 A CA 0.421 52.462 52.037 0.005 0.000 0.840 569 A CB -0.407 18.589 19.000 -0.007 0.000 0.866 569 A HN 0.415 nan 8.150 nan 0.000 0.489 570 A N 1.435 124.268 122.820 0.021 0.000 2.540 570 A HA 0.460 4.781 4.320 0.002 0.000 0.239 570 A C -2.174 175.426 177.584 0.026 0.000 1.061 570 A CA -0.646 51.409 52.037 0.030 0.000 0.758 570 A CB -0.410 18.613 19.000 0.039 0.000 0.991 570 A HN 0.305 nan 8.150 nan 0.000 0.502 571 P HA 0.442 nan 4.420 nan 0.000 0.280 571 P C -0.832 176.495 177.300 0.045 0.000 1.244 571 P CA -0.290 62.833 63.100 0.038 0.000 0.784 571 P CB 0.833 32.551 31.700 0.030 0.000 0.913 572 C N 3.539 122.875 119.300 0.060 0.000 2.701 572 C HA 0.494 4.955 4.460 0.002 0.000 0.336 572 C C -0.562 174.478 174.990 0.083 0.000 1.123 572 C CA -0.569 58.479 59.018 0.050 0.000 1.326 572 C CB 0.997 28.739 27.740 0.003 0.000 1.833 572 C HN 0.564 nan 8.230 nan 0.000 0.473 573 V N 6.915 126.888 119.914 0.098 0.000 2.383 573 V HA 0.690 4.811 4.120 0.002 0.000 0.275 573 V C -0.647 175.375 176.094 -0.121 0.000 1.036 573 V CA -0.290 62.072 62.300 0.103 0.000 0.889 573 V CB 1.225 33.201 31.823 0.254 0.000 0.985 573 V HN 0.816 nan 8.190 nan 0.000 0.459 574 L N 7.570 128.684 121.223 -0.182 0.000 2.265 574 L HA 0.648 4.989 4.340 0.002 0.000 0.288 574 L C -0.905 175.734 176.870 -0.385 0.000 1.058 574 L CA -0.220 54.371 54.840 -0.415 0.000 0.809 574 L CB 1.008 42.783 42.059 -0.472 0.000 1.179 574 L HN 0.785 nan 8.230 nan 0.000 0.429 575 F N 6.253 125.763 119.950 -0.734 0.000 2.496 575 F HA 0.505 5.033 4.527 0.003 0.000 0.341 575 F C -1.466 174.024 175.800 -0.517 0.000 1.134 575 F CA -1.138 56.577 58.000 -0.474 0.000 0.968 575 F CB 0.816 39.606 39.000 -0.350 0.000 1.205 575 F HN 0.325 nan 8.300 nan 0.000 0.436 576 F N 5.164 124.762 119.950 -0.585 0.000 2.377 576 F HA 0.223 4.751 4.527 0.003 0.000 0.360 576 F C 0.459 175.772 175.800 -0.812 0.000 1.147 576 F CA -0.571 57.088 58.000 -0.568 0.000 1.170 576 F CB 0.255 39.076 39.000 -0.298 0.000 1.339 576 F HN 0.481 nan 8.300 nan 0.000 0.552 577 D N 1.646 121.548 120.400 -0.831 0.000 2.354 577 D HA 0.135 4.777 4.640 0.002 0.000 0.247 577 D C 0.099 176.302 176.300 -0.163 0.000 1.138 577 D CA 0.011 53.670 54.000 -0.567 0.000 0.958 577 D CB 0.608 41.160 40.800 -0.414 0.000 1.144 577 D HN 0.594 nan 8.370 nan 0.000 0.458 578 E N -0.047 120.121 120.200 -0.053 0.000 2.360 578 E HA -0.234 4.117 4.350 0.002 0.000 0.238 578 E C 1.026 177.606 176.600 -0.034 0.000 1.186 578 E CA -0.062 56.333 56.400 -0.008 0.000 0.719 578 E CB -1.148 28.554 29.700 0.004 0.000 1.236 578 E HN 0.514 nan 8.360 nan 0.000 0.386 579 L N 0.037 121.235 121.223 -0.041 0.000 2.263 579 L HA -0.226 4.115 4.340 0.002 0.000 0.216 579 L C 1.951 178.761 176.870 -0.100 0.000 1.111 579 L CA 2.267 57.064 54.840 -0.071 0.000 0.773 579 L CB -0.269 41.753 42.059 -0.063 0.000 0.906 579 L HN 0.385 nan 8.230 nan 0.000 0.439 580 D N -2.858 117.494 120.400 -0.080 0.000 2.340 580 D HA -0.103 4.538 4.640 0.002 0.000 0.220 580 D C 1.919 178.137 176.300 -0.137 0.000 1.039 580 D CA 0.695 54.631 54.000 -0.108 0.000 0.866 580 D CB 0.040 40.796 40.800 -0.073 0.000 0.913 580 D HN 0.218 nan 8.370 nan 0.000 0.523 581 S N 0.296 115.919 115.700 -0.128 0.000 2.428 581 S HA -0.098 4.373 4.470 0.002 0.000 0.230 581 S C 1.905 176.359 174.600 -0.244 0.000 1.014 581 S CA 0.209 58.331 58.200 -0.131 0.000 0.957 581 S CB -0.637 62.519 63.200 -0.073 0.000 0.784 581 S HN 0.330 nan 8.310 nan 0.000 0.499 582 I N 2.344 122.706 120.570 -0.345 0.000 2.202 582 I HA -0.123 4.048 4.170 0.002 0.000 0.242 582 I C 3.116 178.881 176.117 -0.586 0.000 1.091 582 I CA 1.024 61.934 61.300 -0.649 0.000 1.368 582 I CB -0.818 36.711 38.000 -0.785 0.000 1.058 582 I HN 0.413 nan 8.210 nan 0.000 0.410 583 A N 1.038 123.629 122.820 -0.383 0.000 1.859 583 A HA -0.310 4.012 4.320 0.002 0.000 0.218 583 A C 2.330 179.772 177.584 -0.237 0.000 1.209 583 A CA 2.146 54.014 52.037 -0.282 0.000 0.639 583 A CB -0.772 18.105 19.000 -0.204 0.000 0.835 583 A HN 0.298 nan 8.150 nan 0.000 0.450 584 K N -0.872 119.416 120.400 -0.186 0.000 2.032 584 K HA -0.275 4.046 4.320 0.002 0.000 0.218 584 K C 2.301 178.817 176.600 -0.140 0.000 1.054 584 K CA 1.677 57.887 56.287 -0.129 0.000 0.941 584 K CB -0.512 31.937 32.500 -0.086 0.000 0.720 584 K HN 0.507 nan 8.250 nan 0.000 0.449 585 A N 1.934 124.625 122.820 -0.216 0.000 1.978 585 A HA -0.204 4.117 4.320 0.002 0.000 0.220 585 A C 1.891 179.364 177.584 -0.185 0.000 1.170 585 A CA 1.702 53.622 52.037 -0.196 0.000 0.636 585 A CB -0.524 18.257 19.000 -0.364 0.000 0.810 585 A HN 0.450 nan 8.150 nan 0.000 0.448 586 R N -1.763 118.558 120.500 -0.298 0.000 2.310 586 R HA 0.303 4.644 4.340 0.002 0.000 0.202 586 R C 1.161 177.430 176.300 -0.051 0.000 0.933 586 R CA 0.901 56.920 56.100 -0.134 0.000 1.054 586 R CB -0.132 30.072 30.300 -0.159 0.000 0.985 586 R HN 0.609 nan 8.270 nan 0.000 0.489 587 G N -0.362 108.400 108.800 -0.063 0.000 2.813 587 G HA2 -0.023 3.939 3.960 0.002 0.000 0.194 587 G HA3 -0.023 3.939 3.960 0.002 0.000 0.194 587 G C 0.663 175.536 174.900 -0.045 0.000 1.010 587 G CA -0.238 44.844 45.100 -0.031 0.000 0.771 587 G HN 0.647 nan 8.290 nan 0.000 0.485 588 G N 1.785 110.539 108.800 -0.077 0.000 2.565 588 G HA2 -0.307 3.654 3.960 0.002 0.000 0.295 588 G HA3 -0.307 3.654 3.960 0.002 0.000 0.295 588 G C 1.194 176.055 174.900 -0.065 0.000 1.165 588 G CA 1.218 46.271 45.100 -0.079 0.000 0.977 588 G HN 1.458 nan 8.290 nan 0.000 0.546 589 N N 1.475 120.146 118.700 -0.049 0.000 2.064 589 N HA -0.239 4.503 4.740 0.002 0.000 0.200 589 N C 2.446 177.938 175.510 -0.030 0.000 1.028 589 N CA 3.253 56.282 53.050 -0.036 0.000 0.880 589 N CB -0.937 37.541 38.487 -0.014 0.000 1.062 589 N HN 1.107 nan 8.380 nan 0.000 0.454 590 I N -3.402 117.155 120.570 -0.023 0.000 2.270 590 I HA 0.285 4.456 4.170 0.002 0.000 0.239 590 I C 1.455 177.558 176.117 -0.022 0.000 1.080 590 I CA 0.802 62.092 61.300 -0.018 0.000 1.383 590 I CB -0.923 37.072 38.000 -0.008 0.000 1.097 590 I HN 0.354 nan 8.210 nan 0.000 0.420 591 G N 1.929 110.714 108.800 -0.024 0.000 2.627 591 G HA2 -0.152 3.809 3.960 0.002 0.000 0.214 591 G HA3 -0.152 3.809 3.960 0.002 0.000 0.214 591 G C -0.864 174.031 174.900 -0.009 0.000 1.331 591 G CA 0.003 45.087 45.100 -0.028 0.000 0.891 591 G HN 0.789 nan 8.290 nan 0.000 0.539 592 D N -0.656 119.741 120.400 -0.004 0.000 2.570 592 D HA 0.576 5.217 4.640 0.002 0.000 0.266 592 D C 1.867 178.172 176.300 0.007 0.000 1.182 592 D CA 0.759 54.768 54.000 0.014 0.000 1.088 592 D CB -0.136 40.687 40.800 0.038 0.000 1.186 592 D HN 1.226 nan 8.370 nan 0.000 0.618 593 G N -0.654 108.154 108.800 0.014 0.000 2.480 593 G HA2 0.057 4.018 3.960 0.002 0.000 0.216 593 G HA3 0.057 4.018 3.960 0.002 0.000 0.216 593 G C 0.929 175.829 174.900 0.000 0.000 1.200 593 G CA 1.110 46.214 45.100 0.007 0.000 0.782 593 G HN 0.635 nan 8.290 nan 0.000 0.554 594 G N -0.560 108.242 108.800 0.003 0.000 2.588 594 G HA2 0.488 4.449 3.960 0.002 0.000 0.278 594 G HA3 0.488 4.449 3.960 0.002 0.000 0.278 594 G C 0.579 175.469 174.900 -0.017 0.000 1.307 594 G CA 0.121 45.218 45.100 -0.004 0.000 1.016 594 G HN 0.531 nan 8.290 nan 0.000 0.503 595 G N -1.761 107.026 108.800 -0.022 0.000 2.508 595 G HA2 0.474 4.435 3.960 0.002 0.000 0.278 595 G HA3 0.474 4.435 3.960 0.002 0.000 0.278 595 G C 1.360 176.231 174.900 -0.048 0.000 1.389 595 G CA 0.553 45.632 45.100 -0.035 0.000 1.050 595 G HN 1.027 nan 8.290 nan 0.000 0.522 596 A N -0.830 121.954 122.820 -0.060 0.000 2.019 596 A HA 0.388 4.709 4.320 0.002 0.000 0.219 596 A C 1.817 179.351 177.584 -0.083 0.000 1.164 596 A CA 1.595 53.584 52.037 -0.080 0.000 0.644 596 A CB -0.865 18.083 19.000 -0.087 0.000 0.805 596 A HN 1.513 nan 8.150 nan 0.000 0.449 597 A N 0.656 123.438 122.820 -0.062 0.000 2.498 597 A HA 0.440 4.762 4.320 0.002 0.000 0.239 597 A C -0.056 177.502 177.584 -0.043 0.000 1.068 597 A CA 0.427 52.430 52.037 -0.056 0.000 0.766 597 A CB -0.163 18.813 19.000 -0.040 0.000 1.003 597 A HN 0.697 nan 8.150 nan 0.000 0.497 598 D N -0.789 119.585 120.400 -0.043 0.000 2.596 598 D HA 0.418 5.059 4.640 0.002 0.000 0.234 598 D C 0.858 177.178 176.300 0.034 0.000 1.181 598 D CA -0.710 53.295 54.000 0.008 0.000 0.856 598 D CB 0.927 41.678 40.800 -0.081 0.000 1.498 598 D HN 0.487 nan 8.370 nan 0.000 0.446 599 R N 0.527 121.096 120.500 0.115 0.000 2.091 599 R HA -0.141 4.201 4.340 0.002 0.000 0.238 599 R C 1.003 177.332 176.300 0.048 0.000 1.136 599 R CA 1.422 57.567 56.100 0.074 0.000 0.959 599 R CB -1.066 29.282 30.300 0.079 0.000 0.856 599 R HN 0.339 nan 8.270 nan 0.000 0.437 600 V N 1.716 121.677 119.914 0.078 0.000 2.302 600 V HA -0.157 3.964 4.120 0.002 0.000 0.243 600 V C 2.582 178.644 176.094 -0.054 0.000 1.036 600 V CA 1.235 63.554 62.300 0.032 0.000 1.020 600 V CB -0.347 31.512 31.823 0.060 0.000 0.657 600 V HN 0.217 nan 8.190 nan 0.000 0.453 601 I N 1.159 121.670 120.570 -0.098 0.000 2.264 601 I HA -0.250 3.922 4.170 0.002 0.000 0.248 601 I C 2.368 178.405 176.117 -0.133 0.000 1.111 601 I CA 1.995 63.199 61.300 -0.159 0.000 1.382 601 I CB -1.756 36.143 38.000 -0.168 0.000 1.060 601 I HN 0.452 nan 8.210 nan 0.000 0.418 602 N N 0.887 119.534 118.700 -0.089 0.000 2.094 602 N HA -0.270 4.471 4.740 0.002 0.000 0.191 602 N C 1.868 177.324 175.510 -0.091 0.000 1.023 602 N CA 1.510 54.512 53.050 -0.081 0.000 0.857 602 N CB -0.031 38.425 38.487 -0.052 0.000 1.013 602 N HN 0.184 nan 8.380 nan 0.000 0.426 603 Q N 0.509 120.264 119.800 -0.075 0.000 2.050 603 Q HA 0.016 4.357 4.340 0.002 0.000 0.202 603 Q C 1.979 177.908 176.000 -0.119 0.000 0.980 603 Q CA 1.365 57.124 55.803 -0.074 0.000 0.840 603 Q CB -0.431 28.290 28.738 -0.028 0.000 0.898 603 Q HN 0.512 nan 8.270 nan 0.000 0.424 604 I N 0.135 120.631 120.570 -0.123 0.000 2.236 604 I HA -0.344 3.827 4.170 0.002 0.000 0.249 604 I C 2.057 178.049 176.117 -0.208 0.000 1.102 604 I CA 1.247 62.452 61.300 -0.158 0.000 1.365 604 I CB -0.575 37.212 38.000 -0.356 0.000 1.051 604 I HN 0.249 nan 8.210 nan 0.000 0.420 605 L N 0.035 121.152 121.223 -0.176 0.000 2.027 605 L HA -0.166 4.176 4.340 0.002 0.000 0.206 605 L C 2.709 179.478 176.870 -0.169 0.000 1.074 605 L CA 1.656 56.403 54.840 -0.154 0.000 0.745 605 L CB -1.138 40.849 42.059 -0.120 0.000 0.898 605 L HN 0.284 nan 8.230 nan 0.000 0.433 606 T N -1.072 113.383 114.554 -0.165 0.000 2.652 606 T HA -0.182 4.169 4.350 0.002 0.000 0.267 606 T C 1.654 176.201 174.700 -0.255 0.000 1.039 606 T CA 1.095 63.095 62.100 -0.166 0.000 1.153 606 T CB -0.266 68.524 68.868 -0.130 0.000 0.863 606 T HN 0.202 nan 8.240 nan 0.000 0.428 607 E N 0.416 120.381 120.200 -0.392 0.000 2.455 607 E HA -0.019 4.332 4.350 0.002 0.000 0.202 607 E C 1.665 177.769 176.600 -0.827 0.000 1.045 607 E CA 0.621 56.591 56.400 -0.718 0.000 0.872 607 E CB -0.236 28.717 29.700 -1.244 0.000 0.792 607 E HN 0.527 nan 8.360 nan 0.000 0.542 608 M N -0.638 118.675 119.600 -0.479 0.000 2.449 608 M HA -0.005 4.476 4.480 0.002 0.000 0.262 608 M C 0.587 176.801 176.300 -0.143 0.000 1.152 608 M CA 0.244 55.378 55.300 -0.277 0.000 1.104 608 M CB 0.648 33.161 32.600 -0.145 0.000 1.416 608 M HN -0.206 nan 8.290 nan 0.000 0.519 609 D N 0.231 120.545 120.400 -0.144 0.000 2.120 609 D HA 0.023 4.664 4.640 0.002 0.000 0.202 609 D C 1.799 178.052 176.300 -0.079 0.000 0.972 609 D CA 1.522 55.469 54.000 -0.087 0.000 0.837 609 D CB -0.375 40.375 40.800 -0.083 0.000 0.989 609 D HN 0.489 nan 8.370 nan 0.000 0.469 610 G N -0.167 108.566 108.800 -0.111 0.000 2.598 610 G HA2 -0.105 3.856 3.960 0.002 0.000 0.215 610 G HA3 -0.105 3.856 3.960 0.002 0.000 0.215 610 G C 0.776 175.635 174.900 -0.069 0.000 1.131 610 G CA -0.107 44.941 45.100 -0.086 0.000 0.785 610 G HN 0.133 nan 8.290 nan 0.000 0.539 611 M N 2.338 121.889 119.600 -0.082 0.000 2.201 611 M HA 0.264 4.745 4.480 0.002 0.000 0.345 611 M C 0.260 176.571 176.300 0.018 0.000 1.352 611 M CA -0.200 55.087 55.300 -0.021 0.000 1.218 611 M CB 0.599 33.199 32.600 -0.001 0.000 1.512 611 M HN 0.061 nan 8.290 nan 0.000 0.447 612 S N 3.005 118.720 115.700 0.026 0.000 2.626 612 S HA -0.073 4.399 4.470 0.002 0.000 0.303 612 S C 1.578 176.210 174.600 0.052 0.000 1.256 612 S CA 0.697 58.917 58.200 0.034 0.000 1.069 612 S CB 0.415 63.634 63.200 0.032 0.000 0.807 612 S HN 0.880 nan 8.310 nan 0.000 0.500 613 T N 4.167 118.753 114.554 0.053 0.000 2.802 613 T HA -0.153 4.199 4.350 0.002 0.000 0.269 613 T C 1.292 176.034 174.700 0.070 0.000 1.062 613 T CA 1.787 63.929 62.100 0.070 0.000 1.133 613 T CB -0.264 68.645 68.868 0.068 0.000 0.852 613 T HN 0.768 nan 8.240 nan 0.000 0.485 614 K N 0.337 120.770 120.400 0.055 0.000 2.404 614 K HA 0.140 4.461 4.320 0.002 0.000 0.194 614 K C 1.002 177.629 176.600 0.046 0.000 1.023 614 K CA -0.081 56.234 56.287 0.047 0.000 1.094 614 K CB 0.347 32.870 32.500 0.038 0.000 0.841 614 K HN 0.285 nan 8.250 nan 0.000 0.523 615 K N 0.972 121.406 120.400 0.057 0.000 2.462 615 K HA 0.062 4.383 4.320 0.002 0.000 0.257 615 K C 0.437 177.076 176.600 0.066 0.000 1.062 615 K CA -0.155 56.168 56.287 0.060 0.000 0.923 615 K CB 0.182 32.725 32.500 0.072 0.000 1.210 615 K HN -0.151 nan 8.250 nan 0.000 0.502 616 N N 0.424 119.164 118.700 0.068 0.000 2.467 616 N HA 0.139 4.880 4.740 0.002 0.000 0.278 616 N C -1.473 174.098 175.510 0.102 0.000 1.306 616 N CA -0.053 53.039 53.050 0.071 0.000 0.905 616 N CB 0.363 38.877 38.487 0.045 0.000 1.236 616 N HN 0.095 nan 8.380 nan 0.000 0.509 617 V N 1.756 121.747 119.914 0.129 0.000 2.370 617 V HA 0.402 4.523 4.120 0.002 0.000 0.283 617 V C -0.539 175.685 176.094 0.217 0.000 1.023 617 V CA -0.773 61.611 62.300 0.140 0.000 0.857 617 V CB 1.148 33.042 31.823 0.118 0.000 0.985 617 V HN 0.078 nan 8.190 nan 0.000 0.443 618 F N 6.393 126.368 119.950 0.041 0.000 2.411 618 F HA 0.662 5.191 4.527 0.003 0.000 0.352 618 F C -0.136 175.695 175.800 0.053 0.000 1.123 618 F CA -0.981 57.051 58.000 0.053 0.000 1.044 618 F CB 1.087 40.116 39.000 0.048 0.000 1.135 618 F HN 0.330 nan 8.300 nan 0.000 0.461 619 I N 7.105 127.364 120.570 -0.518 0.000 2.359 619 I HA 0.396 4.568 4.170 0.002 0.000 0.294 619 I C -0.554 175.316 176.117 -0.411 0.000 0.987 619 I CA -0.465 60.664 61.300 -0.286 0.000 1.225 619 I CB 1.408 39.383 38.000 -0.042 0.000 1.366 619 I HN 0.395 nan 8.210 nan 0.000 0.466 620 I N 4.725 125.224 120.570 -0.118 0.000 2.499 620 I HA 0.491 4.662 4.170 0.002 0.000 0.288 620 I C 0.249 176.442 176.117 0.128 0.000 1.048 620 I CA -0.460 60.819 61.300 -0.035 0.000 1.062 620 I CB 2.033 40.113 38.000 0.134 0.000 1.238 620 I HN 0.640 nan 8.210 nan 0.000 0.426 621 G N 3.958 112.777 108.800 0.031 0.000 2.417 621 G HA2 0.835 4.796 3.960 0.002 0.000 0.334 621 G HA3 0.835 4.796 3.960 0.002 0.000 0.334 621 G C -1.210 173.765 174.900 0.124 0.000 1.150 621 G CA -0.508 44.617 45.100 0.042 0.000 0.923 621 G HN 0.762 nan 8.290 nan 0.000 0.485 622 A N 0.050 122.931 122.820 0.102 0.000 2.515 622 A HA 0.917 5.238 4.320 0.002 0.000 0.298 622 A C -0.457 177.228 177.584 0.167 0.000 1.059 622 A CA -0.454 51.743 52.037 0.268 0.000 0.698 622 A CB 2.225 21.482 19.000 0.428 0.000 1.289 622 A HN 1.512 nan 8.150 nan 0.000 0.404 623 T N -0.154 114.536 114.554 0.226 0.000 2.957 623 T HA 0.386 4.737 4.350 0.002 0.000 0.336 623 T C -0.662 174.192 174.700 0.256 0.000 1.462 623 T CA -0.068 62.136 62.100 0.175 0.000 1.073 623 T CB 0.803 69.736 68.868 0.107 0.000 1.319 623 T HN 0.932 nan 8.240 nan 0.000 0.485 624 N N 2.293 121.134 118.700 0.236 0.000 2.234 624 N HA 0.187 4.928 4.740 0.002 0.000 0.227 624 N C -0.088 175.640 175.510 0.363 0.000 1.151 624 N CA -0.751 52.528 53.050 0.381 0.000 0.865 624 N CB 0.514 39.204 38.487 0.338 0.000 1.066 624 N HN 0.219 nan 8.380 nan 0.000 0.515 625 R N 1.133 121.717 120.500 0.141 0.000 2.638 625 R HA 0.222 4.563 4.340 0.002 0.000 0.261 625 R C -2.116 174.043 176.300 -0.234 0.000 1.515 625 R CA -0.990 55.072 56.100 -0.063 0.000 1.623 625 R CB 1.215 31.483 30.300 -0.053 0.000 1.347 625 R HN 0.171 nan 8.270 nan 0.000 0.705 626 P HA -0.168 nan 4.420 nan 0.000 0.217 626 P C 0.892 177.885 177.300 -0.511 0.000 1.151 626 P CA 1.156 64.052 63.100 -0.341 0.000 0.828 626 P CB 0.167 31.664 31.700 -0.337 0.000 0.788 627 D N 1.476 121.327 120.400 -0.914 0.000 2.220 627 D HA -0.214 4.427 4.640 0.002 0.000 0.198 627 D C 1.702 177.789 176.300 -0.355 0.000 1.001 627 D CA 1.502 55.102 54.000 -0.665 0.000 0.875 627 D CB -1.004 39.326 40.800 -0.784 0.000 0.921 627 D HN 0.358 nan 8.370 nan 0.000 0.454 628 I N -2.591 117.797 120.570 -0.304 0.000 3.860 628 I HA 0.123 4.294 4.170 0.002 0.000 0.319 628 I C 0.502 176.513 176.117 -0.175 0.000 1.279 628 I CA -0.678 60.502 61.300 -0.200 0.000 1.220 628 I CB -0.055 37.846 38.000 -0.165 0.000 1.027 628 I HN -0.277 nan 8.210 nan 0.000 0.428 629 I N 3.302 123.764 120.570 -0.180 0.000 2.845 629 I HA -0.092 4.079 4.170 0.002 0.000 0.296 629 I C 0.513 176.546 176.117 -0.140 0.000 1.216 629 I CA 0.292 61.501 61.300 -0.151 0.000 1.438 629 I CB -0.493 37.423 38.000 -0.140 0.000 1.342 629 I HN 0.210 nan 8.210 nan 0.000 0.577 630 D N 8.830 129.153 120.400 -0.129 0.000 2.401 630 D HA 0.064 4.705 4.640 0.002 0.000 0.254 630 D C -1.655 174.584 176.300 -0.101 0.000 1.192 630 D CA -1.622 52.312 54.000 -0.111 0.000 0.885 630 D CB 1.145 41.881 40.800 -0.108 0.000 1.147 630 D HN 0.208 nan 8.370 nan 0.000 0.478 631 P HA -0.186 nan 4.420 nan 0.000 0.217 631 P C 1.031 178.290 177.300 -0.069 0.000 1.151 631 P CA 1.903 64.955 63.100 -0.080 0.000 0.849 631 P CB 0.077 31.735 31.700 -0.070 0.000 0.787 632 A N -0.686 122.093 122.820 -0.067 0.000 1.997 632 A HA -0.232 4.089 4.320 0.002 0.000 0.221 632 A C 2.072 179.617 177.584 -0.065 0.000 1.172 632 A CA 1.610 53.610 52.037 -0.062 0.000 0.645 632 A CB -1.741 17.221 19.000 -0.064 0.000 0.813 632 A HN 0.196 nan 8.150 nan 0.000 0.454 633 I N -0.627 119.897 120.570 -0.076 0.000 2.567 633 I HA -0.233 3.938 4.170 0.002 0.000 0.257 633 I C 1.822 177.905 176.117 -0.057 0.000 1.184 633 I CA 0.956 62.210 61.300 -0.077 0.000 1.451 633 I CB -0.151 37.796 38.000 -0.089 0.000 1.089 633 I HN 0.311 nan 8.210 nan 0.000 0.441 634 L N -0.631 120.562 121.223 -0.050 0.000 2.513 634 L HA 0.137 4.478 4.340 0.002 0.000 0.222 634 L C 1.114 177.971 176.870 -0.022 0.000 1.096 634 L CA -0.087 54.733 54.840 -0.034 0.000 0.857 634 L CB -0.379 41.657 42.059 -0.039 0.000 1.026 634 L HN 0.026 nan 8.230 nan 0.000 0.469 635 R N 1.312 121.795 120.500 -0.027 0.000 2.678 635 R HA 0.012 4.354 4.340 0.002 0.000 0.264 635 R C -2.091 174.204 176.300 -0.008 0.000 0.995 635 R CA -1.403 54.686 56.100 -0.018 0.000 1.098 635 R CB -0.567 29.719 30.300 -0.024 0.000 0.949 635 R HN -0.134 nan 8.270 nan 0.000 0.422 636 P HA -0.135 nan 4.420 nan 0.000 0.263 636 P C 0.499 177.805 177.300 0.010 0.000 1.168 636 P CA 1.375 64.483 63.100 0.012 0.000 0.759 636 P CB 0.392 32.100 31.700 0.014 0.000 0.782 637 G N 1.613 110.426 108.800 0.021 0.000 2.157 637 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 637 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 637 G C 0.518 175.422 174.900 0.008 0.000 0.979 637 G CA 0.017 45.129 45.100 0.020 0.000 0.650 637 G HN 0.566 nan 8.290 nan 0.000 0.529 638 R N -1.253 119.247 120.500 0.000 0.000 2.792 638 R HA 0.577 4.918 4.340 0.002 0.000 0.100 638 R C 0.264 176.551 176.300 -0.022 0.000 0.904 638 R CA -0.712 55.377 56.100 -0.018 0.000 0.707 638 R CB -0.085 30.195 30.300 -0.033 0.000 0.663 638 R HN 0.124 nan 8.270 nan 0.000 0.354 639 L N 3.322 124.525 121.223 -0.033 0.000 2.389 639 L HA 0.170 4.512 4.340 0.002 0.000 0.265 639 L C 0.292 177.159 176.870 -0.005 0.000 1.167 639 L CA -0.078 54.740 54.840 -0.037 0.000 1.045 639 L CB 0.247 42.276 42.059 -0.050 0.000 1.351 639 L HN 0.452 nan 8.230 nan 0.000 0.419 640 D N 0.450 120.861 120.400 0.017 0.000 2.149 640 D HA -0.076 4.565 4.640 0.002 0.000 0.201 640 D C 0.579 176.915 176.300 0.059 0.000 0.972 640 D CA 1.128 55.151 54.000 0.039 0.000 0.835 640 D CB 0.478 41.311 40.800 0.056 0.000 0.966 640 D HN 0.503 nan 8.370 nan 0.000 0.476 641 Q N 1.539 121.382 119.800 0.073 0.000 2.441 641 Q HA 0.210 4.552 4.340 0.002 0.000 0.234 641 Q C 0.040 176.115 176.000 0.126 0.000 1.078 641 Q CA -0.233 55.633 55.803 0.106 0.000 0.907 641 Q CB 1.414 30.230 28.738 0.130 0.000 1.269 641 Q HN 0.140 nan 8.270 nan 0.000 0.502 642 L N 3.742 125.062 121.223 0.161 0.000 2.416 642 L HA 0.381 4.722 4.340 0.002 0.000 0.272 642 L C 0.303 177.381 176.870 0.346 0.000 1.161 642 L CA 0.233 55.236 54.840 0.272 0.000 0.845 642 L CB 0.261 42.474 42.059 0.255 0.000 1.119 642 L HN 0.561 nan 8.230 nan 0.000 0.464 643 I N 4.003 124.834 120.570 0.436 0.000 2.548 643 I HA 0.154 4.325 4.170 0.002 0.000 0.287 643 I C -1.043 175.153 176.117 0.133 0.000 1.103 643 I CA -0.799 60.709 61.300 0.347 0.000 1.049 643 I CB 2.372 40.644 38.000 0.453 0.000 1.232 643 I HN 0.359 nan 8.210 nan 0.000 0.429 644 Y N 7.811 127.960 120.300 -0.252 0.000 2.350 644 Y HA 0.519 5.071 4.550 0.002 0.000 0.340 644 Y C -0.765 174.921 175.900 -0.357 0.000 1.006 644 Y CA -0.895 56.773 58.100 -0.719 0.000 1.166 644 Y CB 0.846 39.057 38.460 -0.415 0.000 1.168 644 Y HN 0.371 nan 8.280 nan 0.000 0.502 645 I N 10.300 130.517 120.570 -0.588 0.000 2.337 645 I HA 0.340 4.511 4.170 0.002 0.000 0.285 645 I C -2.206 173.426 176.117 -0.809 0.000 1.041 645 I CA -2.585 58.358 61.300 -0.595 0.000 1.199 645 I CB 0.969 38.721 38.000 -0.414 0.000 1.370 645 I HN 0.487 nan 8.210 nan 0.000 0.470 646 P HA 0.262 nan 4.420 nan 0.000 0.278 646 P C -0.193 176.861 177.300 -0.409 0.000 1.266 646 P CA -0.687 61.864 63.100 -0.916 0.000 0.807 646 P CB 0.979 32.251 31.700 -0.714 0.000 1.094 647 L N 1.659 122.737 121.223 -0.241 0.000 2.499 647 L HA 0.104 4.445 4.340 0.002 0.000 0.281 647 L C -1.547 175.258 176.870 -0.108 0.000 1.234 647 L CA -0.659 54.102 54.840 -0.131 0.000 0.839 647 L CB -0.958 41.070 42.059 -0.051 0.000 1.104 647 L HN 0.360 nan 8.230 nan 0.000 0.500 648 P HA 0.110 nan 4.420 nan 0.000 0.276 648 P C -1.290 175.991 177.300 -0.033 0.000 1.230 648 P CA -0.575 62.492 63.100 -0.055 0.000 0.776 648 P CB 0.695 32.376 31.700 -0.031 0.000 0.888 649 D N 1.012 121.388 120.400 -0.040 0.000 2.433 649 D HA 0.026 4.667 4.640 0.002 0.000 0.255 649 D C 1.095 177.374 176.300 -0.034 0.000 1.226 649 D CA -0.346 53.636 54.000 -0.030 0.000 1.015 649 D CB 0.332 41.114 40.800 -0.030 0.000 1.091 649 D HN 0.121 nan 8.370 nan 0.000 0.527 650 E N -0.014 120.164 120.200 -0.036 0.000 2.110 650 E HA -0.317 4.034 4.350 0.002 0.000 0.225 650 E C 1.798 178.370 176.600 -0.047 0.000 1.063 650 E CA 2.365 58.737 56.400 -0.047 0.000 0.906 650 E CB -0.322 29.354 29.700 -0.041 0.000 0.795 650 E HN 0.526 nan 8.360 nan 0.000 0.479 651 K N 0.085 120.462 120.400 -0.038 0.000 2.026 651 K HA -0.030 4.292 4.320 0.002 0.000 0.208 651 K C 2.444 179.023 176.600 -0.036 0.000 1.048 651 K CA 1.392 57.658 56.287 -0.035 0.000 0.929 651 K CB -0.247 32.234 32.500 -0.031 0.000 0.713 651 K HN -0.038 nan 8.250 nan 0.000 0.439 652 S N 1.037 116.715 115.700 -0.037 0.000 2.370 652 S HA -0.139 4.333 4.470 0.002 0.000 0.226 652 S C 1.861 176.442 174.600 -0.032 0.000 1.033 652 S CA 1.220 59.397 58.200 -0.037 0.000 1.011 652 S CB -0.193 62.980 63.200 -0.045 0.000 0.852 652 S HN 0.270 nan 8.310 nan 0.000 0.457 653 R N 0.440 120.919 120.500 -0.035 0.000 2.105 653 R HA -0.072 4.270 4.340 0.002 0.000 0.239 653 R C 2.199 178.478 176.300 -0.036 0.000 1.135 653 R CA 1.286 57.366 56.100 -0.033 0.000 0.967 653 R CB -0.654 29.615 30.300 -0.053 0.000 0.861 653 R HN 0.291 nan 8.270 nan 0.000 0.442 654 V N 1.041 120.930 119.914 -0.041 0.000 2.261 654 V HA -0.271 3.850 4.120 0.002 0.000 0.246 654 V C 2.529 178.608 176.094 -0.025 0.000 1.047 654 V CA 2.003 64.280 62.300 -0.038 0.000 1.015 654 V CB -0.913 30.887 31.823 -0.037 0.000 0.642 654 V HN 0.400 nan 8.190 nan 0.000 0.446 655 A N 0.071 122.878 122.820 -0.022 0.000 1.892 655 A HA -0.259 4.063 4.320 0.002 0.000 0.218 655 A C 2.211 179.791 177.584 -0.005 0.000 1.188 655 A CA 2.410 54.439 52.037 -0.013 0.000 0.631 655 A CB -0.712 18.278 19.000 -0.016 0.000 0.822 655 A HN 0.514 nan 8.150 nan 0.000 0.447 656 I N -0.557 120.009 120.570 -0.006 0.000 2.208 656 I HA -0.292 3.879 4.170 0.002 0.000 0.245 656 I C 2.470 178.597 176.117 0.016 0.000 1.097 656 I CA 1.313 62.616 61.300 0.004 0.000 1.363 656 I CB -0.344 37.659 38.000 0.004 0.000 1.051 656 I HN 0.330 nan 8.210 nan 0.000 0.413 657 L N 0.338 121.569 121.223 0.013 0.000 2.017 657 L HA -0.241 4.100 4.340 0.002 0.000 0.208 657 L C 2.657 179.543 176.870 0.027 0.000 1.073 657 L CA 1.546 56.402 54.840 0.027 0.000 0.745 657 L CB -0.591 41.466 42.059 -0.003 0.000 0.894 657 L HN 0.179 nan 8.230 nan 0.000 0.432 658 K N 0.028 120.433 120.400 0.008 0.000 2.009 658 K HA -0.205 4.116 4.320 0.002 0.000 0.210 658 K C 2.222 178.833 176.600 0.019 0.000 1.049 658 K CA 1.558 57.852 56.287 0.010 0.000 0.929 658 K CB -0.413 32.087 32.500 0.001 0.000 0.714 658 K HN 0.299 nan 8.250 nan 0.000 0.440 659 A N 2.038 124.868 122.820 0.016 0.000 1.917 659 A HA -0.231 4.091 4.320 0.002 0.000 0.219 659 A C 1.855 179.450 177.584 0.019 0.000 1.182 659 A CA 2.040 54.086 52.037 0.016 0.000 0.633 659 A CB -0.628 18.380 19.000 0.013 0.000 0.819 659 A HN 0.275 nan 8.150 nan 0.000 0.448 660 N N -0.855 117.861 118.700 0.028 0.000 2.459 660 N HA 0.051 4.792 4.740 0.002 0.000 0.181 660 N C 1.053 176.591 175.510 0.047 0.000 1.046 660 N CA 0.785 53.856 53.050 0.035 0.000 0.904 660 N CB -0.108 38.410 38.487 0.052 0.000 0.964 660 N HN 0.508 nan 8.380 nan 0.000 0.444 661 L N -1.057 120.198 121.223 0.054 0.000 2.766 661 L HA 0.290 4.631 4.340 0.002 0.000 0.242 661 L C 1.728 178.625 176.870 0.044 0.000 1.136 661 L CA -0.139 54.740 54.840 0.066 0.000 0.933 661 L CB 0.265 42.389 42.059 0.108 0.000 1.241 661 L HN -0.058 nan 8.230 nan 0.000 0.522 662 R N 1.258 121.775 120.500 0.029 0.000 2.134 662 R HA -0.176 4.165 4.340 0.002 0.000 0.248 662 R C 0.774 177.084 176.300 0.017 0.000 1.143 662 R CA 1.511 57.623 56.100 0.020 0.000 0.957 662 R CB -0.065 30.243 30.300 0.013 0.000 0.867 662 R HN 0.245 nan 8.270 nan 0.000 0.441 663 K N 0.365 120.773 120.400 0.014 0.000 3.101 663 K HA 0.206 4.527 4.320 0.002 0.000 0.229 663 K C -0.860 175.747 176.600 0.012 0.000 1.232 663 K CA -0.114 56.178 56.287 0.009 0.000 1.210 663 K CB 1.220 33.720 32.500 -0.001 0.000 1.284 663 K HN -0.022 nan 8.250 nan 0.000 0.448 664 S N 1.255 116.969 115.700 0.023 0.000 2.546 664 S HA 0.345 4.816 4.470 0.002 0.000 0.274 664 S C -2.769 171.854 174.600 0.039 0.000 1.121 664 S CA -1.233 56.984 58.200 0.029 0.000 0.887 664 S CB 1.959 65.184 63.200 0.042 0.000 1.094 664 S HN 0.082 nan 8.310 nan 0.000 0.474 665 P HA 0.190 nan 4.420 nan 0.000 0.244 665 P C -0.370 176.974 177.300 0.073 0.000 1.769 665 P CA -0.405 62.722 63.100 0.044 0.000 1.102 665 P CB -0.583 31.136 31.700 0.033 0.000 1.937 666 V N 0.055 120.020 119.914 0.085 0.000 2.470 666 V HA 0.537 4.659 4.120 0.002 0.000 0.276 666 V C 0.707 176.858 176.094 0.094 0.000 1.040 666 V CA -1.472 60.902 62.300 0.123 0.000 1.008 666 V CB -0.158 31.730 31.823 0.108 0.000 0.990 666 V HN 0.462 nan 8.190 nan 0.000 0.477 667 A N 4.372 127.263 122.820 0.119 0.000 2.531 667 A HA 0.218 4.539 4.320 0.002 0.000 0.236 667 A C 1.309 178.921 177.584 0.047 0.000 1.062 667 A CA 0.194 52.279 52.037 0.081 0.000 0.760 667 A CB -0.047 19.011 19.000 0.097 0.000 0.995 667 A HN 1.011 nan 8.150 nan 0.000 0.501 668 K N 1.117 121.533 120.400 0.027 0.000 2.057 668 K HA -0.177 4.144 4.320 0.002 0.000 0.207 668 K C 1.409 178.005 176.600 -0.007 0.000 1.049 668 K CA 1.699 57.991 56.287 0.008 0.000 0.931 668 K CB -0.154 32.349 32.500 0.004 0.000 0.714 668 K HN 0.909 nan 8.250 nan 0.000 0.440 669 D N 1.418 121.814 120.400 -0.007 0.000 2.117 669 D HA -0.122 4.519 4.640 0.002 0.000 0.197 669 D C 0.591 176.865 176.300 -0.044 0.000 0.987 669 D CA 0.573 54.558 54.000 -0.025 0.000 0.829 669 D CB -0.711 40.075 40.800 -0.023 0.000 0.961 669 D HN -0.097 nan 8.370 nan 0.000 0.460 670 V N 2.272 122.164 119.914 -0.036 0.000 2.621 670 V HA -0.117 4.004 4.120 0.002 0.000 0.300 670 V C 0.260 176.272 176.094 -0.136 0.000 1.031 670 V CA 0.564 62.809 62.300 -0.092 0.000 1.210 670 V CB -0.203 31.560 31.823 -0.100 0.000 0.864 670 V HN 0.199 nan 8.190 nan 0.000 0.477 671 D N 5.137 125.456 120.400 -0.136 0.000 2.396 671 D HA 0.286 4.928 4.640 0.002 0.000 0.225 671 D C 0.719 176.973 176.300 -0.077 0.000 1.121 671 D CA -0.263 53.685 54.000 -0.087 0.000 0.853 671 D CB 1.203 41.962 40.800 -0.069 0.000 1.043 671 D HN 0.394 nan 8.370 nan 0.000 0.500 672 L N 2.751 123.911 121.223 -0.105 0.000 2.162 672 L HA -0.017 4.324 4.340 0.002 0.000 0.205 672 L C 1.802 178.644 176.870 -0.048 0.000 1.086 672 L CA 0.494 55.264 54.840 -0.117 0.000 0.778 672 L CB -0.137 41.847 42.059 -0.124 0.000 0.928 672 L HN 0.305 nan 8.230 nan 0.000 0.446 673 E N 0.103 120.294 120.200 -0.015 0.000 2.219 673 E HA -0.248 4.103 4.350 0.002 0.000 0.198 673 E C 1.719 178.333 176.600 0.024 0.000 0.998 673 E CA 1.340 57.739 56.400 -0.002 0.000 0.818 673 E CB -0.279 29.427 29.700 0.010 0.000 0.741 673 E HN 0.404 nan 8.360 nan 0.000 0.477 674 F N 0.057 119.951 119.950 -0.094 0.000 2.147 674 F HA 0.044 4.572 4.527 0.002 0.000 0.291 674 F C 1.871 177.608 175.800 -0.106 0.000 1.093 674 F CA 0.763 58.710 58.000 -0.088 0.000 1.263 674 F CB -0.283 38.667 39.000 -0.083 0.000 1.036 674 F HN -0.058 nan 8.300 nan 0.000 0.481 675 L N 0.289 121.496 121.223 -0.026 0.000 2.064 675 L HA -0.335 4.006 4.340 0.002 0.000 0.216 675 L C 2.663 179.380 176.870 -0.256 0.000 1.077 675 L CA 1.511 56.257 54.840 -0.158 0.000 0.766 675 L CB -0.903 41.090 42.059 -0.110 0.000 0.890 675 L HN 0.360 nan 8.230 nan 0.000 0.435 676 A N -0.690 122.016 122.820 -0.190 0.000 1.902 676 A HA -0.209 4.112 4.320 0.002 0.000 0.217 676 A C 2.188 179.635 177.584 -0.228 0.000 1.181 676 A CA 1.497 53.426 52.037 -0.180 0.000 0.623 676 A CB -0.296 18.636 19.000 -0.112 0.000 0.818 676 A HN 0.236 nan 8.150 nan 0.000 0.443 677 K N -0.855 119.376 120.400 -0.281 0.000 2.211 677 K HA 0.011 4.333 4.320 0.002 0.000 0.203 677 K C 1.582 177.961 176.600 -0.370 0.000 1.050 677 K CA 0.852 56.957 56.287 -0.303 0.000 0.945 677 K CB -0.377 31.927 32.500 -0.326 0.000 0.732 677 K HN 0.386 nan 8.250 nan 0.000 0.451 678 M N 0.898 120.205 119.600 -0.488 0.000 2.619 678 M HA -0.022 4.459 4.480 0.002 0.000 0.251 678 M C 0.295 176.351 176.300 -0.406 0.000 1.106 678 M CA 0.615 55.645 55.300 -0.450 0.000 1.086 678 M CB -0.753 31.565 32.600 -0.471 0.000 1.465 678 M HN 0.018 nan 8.290 nan 0.000 0.506 679 T N -2.328 111.955 114.554 -0.453 0.000 2.824 679 T HA 0.559 4.910 4.350 0.002 0.000 0.282 679 T C 0.455 175.035 174.700 -0.200 0.000 0.993 679 T CA -0.846 60.837 62.100 -0.696 0.000 0.967 679 T CB 2.543 70.766 68.868 -1.075 0.000 0.960 679 T HN -0.012 nan 8.240 nan 0.000 0.441 680 N N 2.022 120.810 118.700 0.147 0.000 3.327 680 N HA 0.233 4.974 4.740 0.002 0.000 0.196 680 N C 1.996 177.657 175.510 0.252 0.000 1.296 680 N CA 0.537 53.691 53.050 0.173 0.000 1.122 680 N CB -0.383 38.159 38.487 0.092 0.000 1.279 680 N HN 0.826 nan 8.380 nan 0.000 0.559 681 G N 0.849 109.778 108.800 0.215 0.000 2.842 681 G HA2 -0.081 3.880 3.960 0.002 0.000 0.203 681 G HA3 -0.081 3.880 3.960 0.002 0.000 0.203 681 G C -0.207 174.733 174.900 0.067 0.000 1.172 681 G CA 0.124 45.288 45.100 0.107 0.000 0.843 681 G HN 0.097 nan 8.290 nan 0.000 0.516 682 F N 1.809 121.754 119.950 -0.008 0.000 2.445 682 F HA 0.345 4.874 4.527 0.003 0.000 0.359 682 F C 1.219 177.008 175.800 -0.019 0.000 1.101 682 F CA -0.783 57.213 58.000 -0.007 0.000 1.177 682 F CB 1.156 40.151 39.000 -0.007 0.000 1.110 682 F HN 0.070 nan 8.300 nan 0.000 0.522 683 S N 1.790 117.532 115.700 0.070 0.000 2.687 683 S HA 0.524 4.995 4.470 0.002 0.000 0.283 683 S C 1.326 175.961 174.600 0.060 0.000 1.170 683 S CA -0.385 57.832 58.200 0.028 0.000 1.008 683 S CB 1.412 64.596 63.200 -0.027 0.000 1.026 683 S HN 0.778 nan 8.310 nan 0.000 0.541 684 G N 1.132 109.944 108.800 0.020 0.000 2.574 684 G HA2 -0.211 3.751 3.960 0.002 0.000 0.220 684 G HA3 -0.211 3.751 3.960 0.002 0.000 0.220 684 G C 1.596 176.520 174.900 0.040 0.000 1.173 684 G CA 1.295 46.409 45.100 0.024 0.000 0.772 684 G HN 1.226 nan 8.290 nan 0.000 0.585 685 A N 1.207 124.039 122.820 0.019 0.000 1.884 685 A HA -0.185 4.136 4.320 0.002 0.000 0.219 685 A C 2.112 179.719 177.584 0.037 0.000 1.197 685 A CA 2.364 54.413 52.037 0.019 0.000 0.637 685 A CB -0.729 18.274 19.000 0.004 0.000 0.827 685 A HN 0.356 nan 8.150 nan 0.000 0.450 686 D N -0.219 120.198 120.400 0.029 0.000 2.158 686 D HA -0.147 4.495 4.640 0.002 0.000 0.197 686 D C 1.923 178.349 176.300 0.209 0.000 0.995 686 D CA 1.266 55.289 54.000 0.040 0.000 0.846 686 D CB -0.323 40.389 40.800 -0.147 0.000 0.941 686 D HN 0.497 nan 8.370 nan 0.000 0.456 687 L N 0.464 121.824 121.223 0.227 0.000 2.044 687 L HA -0.110 4.231 4.340 0.002 0.000 0.205 687 L C 2.600 179.564 176.870 0.156 0.000 1.075 687 L CA 1.038 56.011 54.840 0.223 0.000 0.747 687 L CB -0.614 41.535 42.059 0.150 0.000 0.903 687 L HN -0.030 nan 8.230 nan 0.000 0.435 688 T N -0.781 113.836 114.554 0.105 0.000 2.653 688 T HA -0.290 4.061 4.350 0.002 0.000 0.268 688 T C 1.738 176.480 174.700 0.070 0.000 1.035 688 T CA 1.895 64.039 62.100 0.074 0.000 1.154 688 T CB -0.228 68.666 68.868 0.044 0.000 0.862 688 T HN 0.250 nan 8.240 nan 0.000 0.441 689 E N 0.994 121.239 120.200 0.074 0.000 2.097 689 E HA -0.127 4.224 4.350 0.002 0.000 0.196 689 E C 1.922 178.565 176.600 0.073 0.000 1.000 689 E CA 1.250 57.686 56.400 0.060 0.000 0.804 689 E CB -0.621 29.115 29.700 0.059 0.000 0.740 689 E HN 0.601 nan 8.360 nan 0.000 0.454 690 I N -0.184 120.466 120.570 0.133 0.000 2.076 690 I HA -0.401 3.770 4.170 0.002 0.000 0.237 690 I C 2.539 178.692 176.117 0.061 0.000 1.059 690 I CA 1.354 62.742 61.300 0.147 0.000 1.317 690 I CB -0.641 37.500 38.000 0.235 0.000 1.037 690 I HN 0.226 nan 8.210 nan 0.000 0.398 691 C N 0.287 119.649 119.300 0.102 0.000 2.349 691 C HA -0.275 4.186 4.460 0.002 0.000 0.274 691 C C 2.848 177.777 174.990 -0.103 0.000 1.178 691 C CA 1.200 60.223 59.018 0.009 0.000 1.769 691 C CB -1.425 26.376 27.740 0.103 0.000 2.047 691 C HN 0.535 nan 8.230 nan 0.000 0.448 692 Q N -0.001 119.771 119.800 -0.046 0.000 2.096 692 Q HA -0.238 4.103 4.340 0.002 0.000 0.208 692 Q C 2.500 178.433 176.000 -0.111 0.000 0.993 692 Q CA 1.853 57.614 55.803 -0.070 0.000 0.862 692 Q CB -0.236 28.478 28.738 -0.040 0.000 0.915 692 Q HN 0.694 nan 8.270 nan 0.000 0.416 693 R N -0.020 120.419 120.500 -0.102 0.000 2.096 693 R HA -0.111 4.231 4.340 0.002 0.000 0.235 693 R C 2.307 178.499 176.300 -0.180 0.000 1.127 693 R CA 1.063 57.084 56.100 -0.131 0.000 0.968 693 R CB -0.492 29.752 30.300 -0.093 0.000 0.861 693 R HN 0.205 nan 8.270 nan 0.000 0.440 694 A N 1.394 124.061 122.820 -0.254 0.000 1.851 694 A HA -0.222 4.099 4.320 0.002 0.000 0.216 694 A C 2.502 179.854 177.584 -0.386 0.000 1.195 694 A CA 1.661 53.448 52.037 -0.416 0.000 0.622 694 A CB -1.125 17.303 19.000 -0.953 0.000 0.831 694 A HN 0.462 nan 8.150 nan 0.000 0.444 695 C N -0.752 118.360 119.300 -0.313 0.000 2.359 695 C HA -0.171 4.291 4.460 0.002 0.000 0.277 695 C C 2.719 177.570 174.990 -0.231 0.000 1.192 695 C CA 1.610 60.483 59.018 -0.242 0.000 1.759 695 C CB -1.223 26.424 27.740 -0.155 0.000 2.038 695 C HN 0.658 nan 8.230 nan 0.000 0.448 696 K N -0.005 120.286 120.400 -0.183 0.000 2.173 696 K HA -0.191 4.130 4.320 0.002 0.000 0.207 696 K C 1.767 178.260 176.600 -0.177 0.000 1.046 696 K CA 1.289 57.483 56.287 -0.155 0.000 0.929 696 K CB -0.283 32.136 32.500 -0.135 0.000 0.720 696 K HN 0.539 nan 8.250 nan 0.000 0.453 697 L N -0.288 120.798 121.223 -0.228 0.000 2.044 697 L HA -0.128 4.214 4.340 0.002 0.000 0.205 697 L C 2.524 179.161 176.870 -0.388 0.000 1.075 697 L CA 0.942 55.647 54.840 -0.225 0.000 0.747 697 L CB -0.463 41.512 42.059 -0.140 0.000 0.903 697 L HN 0.199 nan 8.230 nan 0.000 0.435 698 A N 0.537 122.938 122.820 -0.699 0.000 1.865 698 A HA -0.214 4.108 4.320 0.002 0.000 0.217 698 A C 2.174 179.603 177.584 -0.258 0.000 1.191 698 A CA 1.656 53.278 52.037 -0.692 0.000 0.623 698 A CB -0.749 17.901 19.000 -0.583 0.000 0.826 698 A HN 0.322 nan 8.150 nan 0.000 0.444 699 I N -0.709 119.743 120.570 -0.195 0.000 2.091 699 I HA -0.319 3.852 4.170 0.002 0.000 0.239 699 I C 2.740 178.807 176.117 -0.083 0.000 1.061 699 I CA 2.009 63.242 61.300 -0.111 0.000 1.317 699 I CB -0.393 37.548 38.000 -0.097 0.000 1.031 699 I HN 0.405 nan 8.210 nan 0.000 0.401 700 R N 0.844 121.291 120.500 -0.089 0.000 2.127 700 R HA -0.219 4.122 4.340 0.002 0.000 0.238 700 R C 2.110 178.393 176.300 -0.030 0.000 1.134 700 R CA 1.608 57.675 56.100 -0.055 0.000 0.975 700 R CB -0.225 30.041 30.300 -0.057 0.000 0.865 700 R HN 0.385 nan 8.270 nan 0.000 0.447 701 E N 0.052 120.233 120.200 -0.031 0.000 2.216 701 E HA -0.100 4.251 4.350 0.002 0.000 0.192 701 E C 1.734 178.350 176.600 0.026 0.000 0.988 701 E CA 0.991 57.411 56.400 0.033 0.000 0.834 701 E CB 0.115 29.897 29.700 0.138 0.000 0.772 701 E HN 0.332 nan 8.360 nan 0.000 0.479 702 S N 0.732 116.429 115.700 -0.006 0.000 2.325 702 S HA -0.072 4.399 4.470 0.002 0.000 0.213 702 S C 2.148 176.745 174.600 -0.004 0.000 1.031 702 S CA 0.816 59.015 58.200 -0.001 0.000 0.984 702 S CB -0.418 62.772 63.200 -0.017 0.000 0.939 702 S HN 0.227 nan 8.310 nan 0.000 0.438 703 I N 1.796 122.357 120.570 -0.014 0.000 2.367 703 I HA -0.245 3.926 4.170 0.002 0.000 0.256 703 I C 2.714 178.827 176.117 -0.006 0.000 1.132 703 I CA 1.852 63.145 61.300 -0.012 0.000 1.397 703 I CB -0.480 37.509 38.000 -0.019 0.000 1.074 703 I HN 0.572 nan 8.210 nan 0.000 0.435 704 E N 0.878 121.077 120.200 -0.002 0.000 2.031 704 E HA -0.261 4.090 4.350 0.002 0.000 0.193 704 E C 2.350 178.954 176.600 0.006 0.000 0.994 704 E CA 1.982 58.384 56.400 0.003 0.000 0.800 704 E CB -0.005 29.701 29.700 0.010 0.000 0.752 704 E HN 0.549 nan 8.360 nan 0.000 0.447 705 S N 0.399 116.105 115.700 0.010 0.000 2.370 705 S HA -0.244 4.227 4.470 0.002 0.000 0.226 705 S C 1.731 176.335 174.600 0.006 0.000 1.033 705 S CA 1.528 59.734 58.200 0.011 0.000 1.011 705 S CB -0.474 62.735 63.200 0.015 0.000 0.852 705 S HN 0.336 nan 8.310 nan 0.000 0.457 706 E N 1.427 121.629 120.200 0.004 0.000 2.007 706 E HA -0.028 4.324 4.350 0.002 0.000 0.194 706 E C 1.007 177.608 176.600 0.001 0.000 0.999 706 E CA 0.994 57.395 56.400 0.002 0.000 0.811 706 E CB -0.390 29.310 29.700 0.000 0.000 0.762 706 E HN 0.476 nan 8.360 nan 0.000 0.450 729 P HA 0.787 nan 4.420 nan 0.000 0.266 729 P C -1.020 176.300 177.300 0.033 0.000 1.567 729 P CA 0.325 63.440 63.100 0.024 0.000 1.077 729 P CB 1.120 32.824 31.700 0.007 0.000 1.396 730 E N 2.402 122.637 120.200 0.058 0.000 2.287 730 E HA 0.287 4.638 4.350 0.002 0.000 0.274 730 E C -0.635 176.037 176.600 0.120 0.000 0.896 730 E CA -0.583 55.860 56.400 0.071 0.000 0.788 730 E CB 1.393 31.132 29.700 0.066 0.000 1.244 730 E HN 0.262 nan 8.360 nan 0.000 0.408 731 I N 4.281 124.918 120.570 0.111 0.000 2.578 731 I HA 0.098 4.269 4.170 0.002 0.000 0.286 731 I C 0.134 176.426 176.117 0.292 0.000 1.126 731 I CA 0.483 61.877 61.300 0.157 0.000 1.380 731 I CB -0.521 37.493 38.000 0.025 0.000 1.408 731 I HN 0.609 nan 8.210 nan 0.000 0.532 732 R N 5.727 126.474 120.500 0.412 0.000 2.939 732 R HA 0.521 4.862 4.340 0.002 0.000 0.254 732 R C 1.069 177.505 176.300 0.228 0.000 1.123 732 R CA -0.845 55.399 56.100 0.240 0.000 1.020 732 R CB 1.048 31.398 30.300 0.084 0.000 1.206 732 R HN 0.499 nan 8.270 nan 0.000 0.491 733 R N 0.618 121.206 120.500 0.147 0.000 2.196 733 R HA -0.281 4.060 4.340 0.002 0.000 0.244 733 R C 1.253 177.632 176.300 0.132 0.000 1.121 733 R CA 2.958 59.138 56.100 0.133 0.000 0.930 733 R CB -0.804 29.514 30.300 0.029 0.000 0.890 733 R HN 0.921 nan 8.270 nan 0.000 0.435 734 D N -1.358 119.035 120.400 -0.011 0.000 2.263 734 D HA -0.186 4.456 4.640 0.002 0.000 0.208 734 D C 1.580 177.883 176.300 0.005 0.000 0.971 734 D CA 1.565 55.545 54.000 -0.033 0.000 0.867 734 D CB -0.624 40.106 40.800 -0.118 0.000 0.929 734 D HN 0.624 nan 8.370 nan 0.000 0.492 735 H N -0.492 118.619 119.070 0.069 0.000 2.299 735 H HA -0.007 4.550 4.556 0.002 0.000 0.302 735 H C 1.790 177.106 175.328 -0.021 0.000 1.078 735 H CA 1.120 57.162 56.048 -0.010 0.000 1.323 735 H CB -0.193 29.514 29.762 -0.092 0.000 1.381 735 H HN 0.029 nan 8.280 nan 0.000 0.498 736 F N 1.474 121.526 119.950 0.170 0.000 2.134 736 F HA -0.178 4.350 4.527 0.002 0.000 0.299 736 F C 2.362 178.229 175.800 0.112 0.000 1.097 736 F CA 1.372 59.444 58.000 0.121 0.000 1.264 736 F CB -0.214 38.842 39.000 0.094 0.000 1.001 736 F HN 0.215 nan 8.300 nan 0.000 0.479 737 E N -0.269 120.103 120.200 0.287 0.000 2.033 737 E HA -0.265 4.086 4.350 0.002 0.000 0.199 737 E C 2.167 178.869 176.600 0.171 0.000 1.011 737 E CA 1.447 57.961 56.400 0.189 0.000 0.815 737 E CB -0.381 29.391 29.700 0.120 0.000 0.755 737 E HN 0.378 nan 8.360 nan 0.000 0.451 738 E N 0.168 120.464 120.200 0.160 0.000 2.274 738 E HA -0.110 4.241 4.350 0.002 0.000 0.194 738 E C 1.883 178.628 176.600 0.241 0.000 0.996 738 E CA 0.611 57.119 56.400 0.179 0.000 0.840 738 E CB 0.097 29.893 29.700 0.159 0.000 0.772 738 E HN 0.196 nan 8.360 nan 0.000 0.491 739 A N 0.706 123.640 122.820 0.190 0.000 1.929 739 A HA -0.118 4.204 4.320 0.002 0.000 0.216 739 A C 2.050 179.794 177.584 0.268 0.000 1.176 739 A CA 0.841 52.987 52.037 0.182 0.000 0.628 739 A CB -0.255 18.774 19.000 0.050 0.000 0.816 739 A HN 0.167 nan 8.150 nan 0.000 0.444 740 M N -0.234 119.509 119.600 0.238 0.000 2.358 740 M HA -0.045 4.436 4.480 0.002 0.000 0.264 740 M C 1.668 178.073 176.300 0.175 0.000 1.064 740 M CA 0.929 56.354 55.300 0.208 0.000 1.093 740 M CB -1.089 31.614 32.600 0.172 0.000 1.401 740 M HN 0.301 nan 8.290 nan 0.000 0.440 741 R N -0.749 119.850 120.500 0.165 0.000 2.328 741 R HA -0.059 4.282 4.340 0.002 0.000 0.207 741 R C 0.289 176.429 176.300 -0.268 0.000 1.056 741 R CA 0.786 56.858 56.100 -0.047 0.000 1.016 741 R CB -0.307 29.927 30.300 -0.111 0.000 0.872 741 R HN 0.327 nan 8.270 nan 0.000 0.471 742 F N -0.655 119.341 119.950 0.076 0.000 2.814 742 F HA 0.372 4.900 4.527 0.002 0.000 0.326 742 F C 0.426 176.280 175.800 0.090 0.000 1.159 742 F CA -0.824 57.216 58.000 0.067 0.000 1.234 742 F CB 0.286 39.315 39.000 0.047 0.000 1.016 742 F HN -0.216 nan 8.300 nan 0.000 0.510 743 A N 1.380 124.358 122.820 0.262 0.000 2.409 743 A HA 0.638 4.959 4.320 0.002 0.000 0.267 743 A C 0.516 178.220 177.584 0.200 0.000 1.127 743 A CA -0.278 51.945 52.037 0.310 0.000 0.795 743 A CB 0.512 19.781 19.000 0.449 0.000 1.061 743 A HN 0.239 nan 8.150 nan 0.000 0.502 744 R N 1.115 121.640 120.500 0.042 0.000 2.797 744 R HA 0.562 4.903 4.340 0.002 0.000 0.251 744 R C -0.644 175.349 176.300 -0.513 0.000 1.107 744 R CA -0.711 55.318 56.100 -0.120 0.000 1.084 744 R CB 1.373 31.631 30.300 -0.070 0.000 1.205 744 R HN 0.812 nan 8.270 nan 0.000 0.515 745 R N -0.057 120.193 120.500 -0.418 0.000 2.409 745 R HA 0.164 4.505 4.340 0.002 0.000 0.313 745 R C 1.177 177.321 176.300 -0.259 0.000 0.953 745 R CA -0.223 55.554 56.100 -0.538 0.000 0.849 745 R CB 1.719 31.808 30.300 -0.351 0.000 1.171 745 R HN 0.792 nan 8.270 nan 0.000 0.458 746 S N 1.303 116.869 115.700 -0.223 0.000 2.368 746 S HA -0.062 4.409 4.470 0.002 0.000 0.224 746 S C 0.994 175.566 174.600 -0.047 0.000 1.029 746 S CA 0.424 58.565 58.200 -0.098 0.000 0.988 746 S CB -0.045 63.116 63.200 -0.064 0.000 0.838 746 S HN 0.282 nan 8.310 nan 0.000 0.462 747 V N 3.224 123.111 119.914 -0.045 0.000 2.432 747 V HA 0.583 4.704 4.120 0.002 0.000 0.275 747 V C 0.465 176.569 176.094 0.016 0.000 1.043 747 V CA -0.601 61.710 62.300 0.019 0.000 0.925 747 V CB 0.857 32.702 31.823 0.037 0.000 0.985 747 V HN 0.559 nan 8.190 nan 0.000 0.466 748 S N 1.627 117.351 115.700 0.039 0.000 2.616 748 S HA 0.244 4.715 4.470 0.002 0.000 0.277 748 S C 0.808 175.437 174.600 0.047 0.000 1.234 748 S CA -0.203 58.016 58.200 0.031 0.000 1.028 748 S CB 1.333 64.548 63.200 0.025 0.000 0.988 748 S HN 0.792 nan 8.310 nan 0.000 0.522 749 D N 2.409 122.831 120.400 0.035 0.000 2.172 749 D HA -0.245 4.396 4.640 0.002 0.000 0.196 749 D C 1.431 177.746 176.300 0.025 0.000 0.999 749 D CA 1.696 55.717 54.000 0.035 0.000 0.856 749 D CB -0.616 40.199 40.800 0.025 0.000 0.934 749 D HN 0.614 nan 8.370 nan 0.000 0.453 750 N N 1.202 119.910 118.700 0.013 0.000 2.025 750 N HA -0.154 4.588 4.740 0.002 0.000 0.194 750 N C 1.261 176.757 175.510 -0.024 0.000 1.044 750 N CA 1.546 54.590 53.050 -0.010 0.000 0.851 750 N CB -0.424 38.057 38.487 -0.010 0.000 1.036 750 N HN 0.281 nan 8.380 nan 0.000 0.422 751 D N 1.565 121.974 120.400 0.014 0.000 2.103 751 D HA -0.136 4.505 4.640 0.002 0.000 0.190 751 D C 2.246 178.606 176.300 0.101 0.000 0.997 751 D CA 0.842 54.862 54.000 0.032 0.000 0.833 751 D CB -0.561 40.331 40.800 0.152 0.000 0.961 751 D HN 0.295 nan 8.370 nan 0.000 0.447 752 I N 0.944 121.625 120.570 0.185 0.000 2.113 752 I HA -0.312 3.859 4.170 0.002 0.000 0.242 752 I C 2.724 178.919 176.117 0.129 0.000 1.064 752 I CA 1.315 62.758 61.300 0.238 0.000 1.320 752 I CB -0.303 37.778 38.000 0.135 0.000 1.028 752 I HN -0.064 nan 8.210 nan 0.000 0.406 753 R N 0.877 121.387 120.500 0.016 0.000 2.094 753 R HA -0.239 4.102 4.340 0.002 0.000 0.239 753 R C 2.379 178.561 176.300 -0.197 0.000 1.137 753 R CA 1.908 57.971 56.100 -0.061 0.000 0.943 753 R CB -0.391 29.871 30.300 -0.062 0.000 0.850 753 R HN 0.355 nan 8.270 nan 0.000 0.433 754 K N -0.498 119.709 120.400 -0.321 0.000 2.074 754 K HA -0.210 4.111 4.320 0.002 0.000 0.209 754 K C 2.015 177.912 176.600 -1.172 0.000 1.048 754 K CA 1.895 57.726 56.287 -0.761 0.000 0.926 754 K CB -0.264 31.784 32.500 -0.753 0.000 0.713 754 K HN 0.256 nan 8.250 nan 0.000 0.444 755 Y N 1.412 121.418 120.300 -0.490 0.000 2.224 755 Y HA -0.193 4.359 4.550 0.003 0.000 0.289 755 Y C 2.308 178.069 175.900 -0.232 0.000 1.146 755 Y CA 0.927 58.901 58.100 -0.211 0.000 1.182 755 Y CB -0.022 38.545 38.460 0.179 0.000 0.983 755 Y HN 0.081 nan 8.280 nan 0.000 0.524 756 E N -0.100 120.059 120.200 -0.069 0.000 2.106 756 E HA -0.172 4.180 4.350 0.002 0.000 0.192 756 E C 2.121 178.650 176.600 -0.118 0.000 0.984 756 E CA 1.221 57.572 56.400 -0.081 0.000 0.806 756 E CB -0.465 29.220 29.700 -0.025 0.000 0.750 756 E HN 0.551 nan 8.360 nan 0.000 0.458 757 M N 0.044 119.518 119.600 -0.210 0.000 2.065 757 M HA -0.094 4.387 4.480 0.002 0.000 0.259 757 M C 2.531 178.801 176.300 -0.050 0.000 1.069 757 M CA 1.520 56.720 55.300 -0.167 0.000 1.110 757 M CB -1.440 31.012 32.600 -0.248 0.000 1.328 757 M HN 0.042 nan 8.290 nan 0.000 0.405 758 F N 1.280 121.188 119.950 -0.071 0.000 2.069 758 F HA -0.194 4.334 4.527 0.001 0.000 0.298 758 F C 2.870 178.604 175.800 -0.110 0.000 1.113 758 F CA 0.787 58.724 58.000 -0.104 0.000 1.214 758 F CB -0.865 38.079 39.000 -0.094 0.000 0.978 758 F HN 0.222 nan 8.300 nan 0.000 0.474 759 A N -0.521 122.353 122.820 0.089 0.000 2.024 759 A HA -0.244 4.078 4.320 0.002 0.000 0.220 759 A C 2.131 179.717 177.584 0.003 0.000 1.164 759 A CA 1.718 53.748 52.037 -0.011 0.000 0.643 759 A CB -0.775 17.977 19.000 -0.414 0.000 0.806 759 A HN 0.517 nan 8.150 nan 0.000 0.451 760 Q N -0.587 119.210 119.800 -0.004 0.000 1.946 760 Q HA -0.148 4.194 4.340 0.002 0.000 0.199 760 Q C 2.452 178.461 176.000 0.014 0.000 0.979 760 Q CA 2.384 58.190 55.803 0.005 0.000 0.834 760 Q CB -0.321 28.414 28.738 -0.006 0.000 0.899 760 Q HN 0.789 nan 8.270 nan 0.000 0.431 761 T N -0.390 114.171 114.554 0.012 0.000 2.652 761 T HA -0.170 4.181 4.350 0.002 0.000 0.267 761 T C 1.991 176.689 174.700 -0.003 0.000 1.039 761 T CA 1.507 63.610 62.100 0.005 0.000 1.153 761 T CB -0.695 68.176 68.868 0.004 0.000 0.863 761 T HN 0.273 nan 8.240 nan 0.000 0.428 762 L N 0.612 121.821 121.223 -0.022 0.000 2.127 762 L HA -0.026 4.315 4.340 0.002 0.000 0.211 762 L C 1.984 178.865 176.870 0.018 0.000 1.089 762 L CA 1.074 55.877 54.840 -0.063 0.000 0.757 762 L CB -0.455 41.457 42.059 -0.245 0.000 0.899 762 L HN 0.418 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.837 119.800 0.062 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 0.091 0.000 1.022 763 Q CB 0.000 28.820 28.738 0.137 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481