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_A 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 19.018 19.000 0.029 0.000 0.831 464 L N 1.599 122.847 121.223 0.042 0.000 2.559 464 L HA 0.234 4.574 4.340 0.001 0.000 0.274 464 L C 1.112 178.004 176.870 0.037 0.000 1.205 464 L CA 0.345 55.213 54.840 0.046 0.000 0.907 464 L CB 0.216 42.304 42.059 0.049 0.000 1.153 464 L HN 0.545 nan 8.230 nan 0.000 0.490 465 R N 2.915 123.439 120.500 0.039 0.000 2.905 465 R HA -0.031 4.310 4.340 0.001 0.000 0.273 465 R C -0.326 175.987 176.300 0.022 0.000 1.033 465 R CA -0.401 55.717 56.100 0.030 0.000 1.182 465 R CB 0.446 30.765 30.300 0.032 0.000 1.097 465 R HN 0.696 nan 8.270 nan 0.000 0.504 466 E N 0.740 120.950 120.200 0.017 0.000 2.229 466 E HA 0.090 4.441 4.350 0.001 0.000 0.283 466 E C -1.122 175.480 176.600 0.002 0.000 1.030 466 E CA 0.024 56.431 56.400 0.010 0.000 0.836 466 E CB 1.163 30.869 29.700 0.010 0.000 1.068 466 E HN 0.443 nan 8.360 nan 0.000 0.401 467 T N 4.215 118.766 114.554 -0.005 0.000 2.751 467 T HA 0.182 4.532 4.350 0.001 0.000 0.290 467 T C -0.368 174.317 174.700 -0.025 0.000 0.919 467 T CA -0.273 61.811 62.100 -0.026 0.000 1.136 467 T CB 0.124 68.971 68.868 -0.036 0.000 0.875 467 T HN 0.199 nan 8.240 nan 0.000 0.532 468 V N 5.996 125.894 119.914 -0.027 0.000 2.328 468 V HA 0.236 4.357 4.120 0.001 0.000 0.278 468 V C 0.428 176.514 176.094 -0.013 0.000 1.021 468 V CA -0.747 61.547 62.300 -0.010 0.000 0.838 468 V CB 1.155 32.984 31.823 0.010 0.000 0.999 468 V HN 0.683 nan 8.190 nan 0.000 0.447 469 V N 5.694 125.602 119.914 -0.010 0.000 2.834 469 V HA 0.532 4.653 4.120 0.001 0.000 0.301 469 V C 0.204 176.318 176.094 0.035 0.000 1.066 469 V CA -0.272 62.028 62.300 0.001 0.000 1.052 469 V CB 1.192 33.012 31.823 -0.005 0.000 1.021 469 V HN 1.066 nan 8.190 nan 0.000 0.480 470 E N 1.674 121.917 120.200 0.071 0.000 2.423 470 E HA 0.608 4.958 4.350 0.001 0.000 0.280 470 E C -2.069 174.576 176.600 0.075 0.000 1.030 470 E CA -0.984 55.461 56.400 0.074 0.000 0.812 470 E CB 2.099 31.859 29.700 0.100 0.000 1.313 470 E HN 0.229 nan 8.360 nan 0.000 0.456 471 V N 1.087 121.016 119.914 0.025 0.000 2.370 471 V HA 0.341 4.462 4.120 0.001 0.000 0.283 471 V C -2.266 173.789 176.094 -0.065 0.000 1.023 471 V CA -1.908 60.389 62.300 -0.006 0.000 0.857 471 V CB 0.720 32.532 31.823 -0.019 0.000 0.985 471 V HN 0.585 nan 8.190 nan 0.000 0.443 472 P HA 0.039 nan 4.420 nan 0.000 0.261 472 P C 0.845 178.014 177.300 -0.219 0.000 1.203 472 P CA -0.014 62.913 63.100 -0.287 0.000 0.767 472 P CB 0.546 32.003 31.700 -0.405 0.000 0.785 473 Q N 3.118 122.798 119.800 -0.201 0.000 2.291 473 Q HA -0.042 4.299 4.340 0.001 0.000 0.205 473 Q C 0.412 176.310 176.000 -0.170 0.000 0.970 473 Q CA 1.095 56.807 55.803 -0.152 0.000 0.876 473 Q CB -0.404 28.262 28.738 -0.121 0.000 0.935 473 Q HN 0.346 nan 8.270 nan 0.000 0.455 474 V N 2.247 122.022 119.914 -0.232 0.000 2.532 474 V HA 0.498 4.618 4.120 0.001 0.000 0.295 474 V C -0.223 175.693 176.094 -0.297 0.000 1.041 474 V CA 0.217 62.378 62.300 -0.231 0.000 0.926 474 V CB 1.722 33.401 31.823 -0.240 0.000 0.992 474 V HN 0.580 nan 8.190 nan 0.000 0.457 475 T N 1.844 116.245 114.554 -0.255 0.000 2.910 475 T HA 0.383 4.734 4.350 0.001 0.000 0.287 475 T C 0.513 175.057 174.700 -0.260 0.000 1.050 475 T CA -0.356 61.543 62.100 -0.336 0.000 1.011 475 T CB 1.138 69.899 68.868 -0.179 0.000 1.195 475 T HN 0.673 nan 8.240 nan 0.000 0.540 476 W N 0.472 121.744 121.300 -0.047 0.000 2.331 476 W HA -0.015 4.646 4.660 0.001 0.000 0.291 476 W C 2.260 178.754 176.519 -0.042 0.000 1.214 476 W CA 0.887 58.205 57.345 -0.044 0.000 1.228 476 W CB -0.489 28.953 29.460 -0.031 0.000 1.135 476 W HN 0.816 nan 8.180 nan 0.000 0.537 477 E N 0.352 120.647 120.200 0.157 0.000 2.153 477 E HA -0.202 4.148 4.350 0.001 0.000 0.194 477 E C 0.945 177.570 176.600 0.043 0.000 0.988 477 E CA 1.598 58.049 56.400 0.086 0.000 0.811 477 E CB -0.365 29.365 29.700 0.049 0.000 0.746 477 E HN 0.446 nan 8.360 nan 0.000 0.466 478 D N 0.075 120.482 120.400 0.011 0.000 2.355 478 D HA 0.044 4.684 4.640 0.001 0.000 0.218 478 D C 0.087 176.384 176.300 -0.005 0.000 1.004 478 D CA 0.477 54.469 54.000 -0.013 0.000 0.880 478 D CB 0.266 41.034 40.800 -0.052 0.000 0.911 478 D HN 0.106 nan 8.370 nan 0.000 0.528 479 I N 1.335 121.920 120.570 0.026 0.000 2.307 479 I HA 0.266 4.436 4.170 0.001 0.000 0.289 479 I C 0.795 176.929 176.117 0.029 0.000 1.021 479 I CA -0.833 60.483 61.300 0.027 0.000 1.224 479 I CB 1.492 39.535 38.000 0.072 0.000 1.376 479 I HN -0.107 nan 8.210 nan 0.000 0.470 480 G N 4.404 113.206 108.800 0.004 0.000 2.358 480 G HA2 0.478 4.439 3.960 0.001 0.000 0.273 480 G HA3 0.478 4.439 3.960 0.001 0.000 0.273 480 G C 0.510 175.397 174.900 -0.020 0.000 1.215 480 G CA 0.545 45.642 45.100 -0.005 0.000 0.910 480 G HN 1.020 nan 8.290 nan 0.000 0.467 481 G N 1.349 110.136 108.800 -0.023 0.000 2.598 481 G HA2 0.003 3.963 3.960 0.001 0.000 0.244 481 G HA3 0.003 3.963 3.960 0.001 0.000 0.244 481 G C 0.521 175.390 174.900 -0.051 0.000 1.302 481 G CA -0.229 44.847 45.100 -0.041 0.000 0.903 481 G HN 1.825 nan 8.290 nan 0.000 0.575 482 L N -1.595 119.585 121.223 -0.072 0.000 3.717 482 L HA -0.197 4.144 4.340 0.001 0.000 0.411 482 L C 1.819 178.636 176.870 -0.088 0.000 1.233 482 L CA 1.126 55.913 54.840 -0.088 0.000 0.917 482 L CB -1.217 40.782 42.059 -0.099 0.000 1.902 482 L HN 0.697 nan 8.230 nan 0.000 0.894 483 E N 0.956 121.104 120.200 -0.086 0.000 2.051 483 E HA -0.186 4.165 4.350 0.001 0.000 0.192 483 E C 1.732 178.259 176.600 -0.121 0.000 0.991 483 E CA 1.735 58.069 56.400 -0.110 0.000 0.799 483 E CB -0.189 29.458 29.700 -0.089 0.000 0.748 483 E HN 0.796 nan 8.360 nan 0.000 0.449 484 D N 0.990 121.338 120.400 -0.086 0.000 2.149 484 D HA -0.172 4.469 4.640 0.001 0.000 0.194 484 D C 2.064 178.323 176.300 -0.069 0.000 1.001 484 D CA 2.241 56.200 54.000 -0.068 0.000 0.849 484 D CB -0.791 39.983 40.800 -0.043 0.000 0.939 484 D HN 0.305 nan 8.370 nan 0.000 0.449 485 V N -1.030 118.845 119.914 -0.066 0.000 2.488 485 V HA -0.105 4.016 4.120 0.001 0.000 0.246 485 V C 2.410 178.470 176.094 -0.058 0.000 1.046 485 V CA 1.138 63.420 62.300 -0.031 0.000 1.053 485 V CB -0.827 30.980 31.823 -0.027 0.000 0.679 485 V HN -0.068 nan 8.190 nan 0.000 0.458 486 K N 0.587 120.894 120.400 -0.154 0.000 2.044 486 K HA -0.228 4.093 4.320 0.001 0.000 0.210 486 K C 2.479 178.830 176.600 -0.415 0.000 1.049 486 K CA 2.329 58.381 56.287 -0.392 0.000 0.927 486 K CB -0.361 31.775 32.500 -0.607 0.000 0.713 486 K HN 0.514 nan 8.250 nan 0.000 0.443 487 R N 1.183 121.508 120.500 -0.293 0.000 2.080 487 R HA -0.173 4.167 4.340 0.001 0.000 0.236 487 R C 2.237 178.424 176.300 -0.188 0.000 1.137 487 R CA 1.608 57.572 56.100 -0.227 0.000 0.943 487 R CB -0.070 30.139 30.300 -0.152 0.000 0.846 487 R HN 0.087 nan 8.270 nan 0.000 0.431 488 E N 0.719 120.851 120.200 -0.115 0.000 2.118 488 E HA -0.199 4.151 4.350 0.001 0.000 0.195 488 E C 2.043 178.614 176.600 -0.048 0.000 0.992 488 E CA 1.203 57.563 56.400 -0.067 0.000 0.804 488 E CB -0.148 29.556 29.700 0.007 0.000 0.741 488 E HN 0.430 nan 8.360 nan 0.000 0.458 489 L N 0.389 121.617 121.223 0.008 0.000 2.017 489 L HA -0.233 4.108 4.340 0.001 0.000 0.208 489 L C 2.736 179.601 176.870 -0.009 0.000 1.073 489 L CA 1.274 56.172 54.840 0.096 0.000 0.745 489 L CB -0.294 41.922 42.059 0.262 0.000 0.894 489 L HN 0.183 nan 8.230 nan 0.000 0.432 490 Q N -0.201 119.548 119.800 -0.084 0.000 2.061 490 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 490 Q C 1.962 177.713 176.000 -0.416 0.000 0.984 490 Q CA 1.796 57.516 55.803 -0.138 0.000 0.846 490 Q CB -0.148 28.505 28.738 -0.142 0.000 0.902 490 Q HN 0.529 nan 8.270 nan 0.000 0.421 491 E N 0.197 120.008 120.200 -0.650 0.000 2.331 491 E HA -0.164 4.187 4.350 0.001 0.000 0.199 491 E C 1.685 178.098 176.600 -0.312 0.000 1.008 491 E CA 0.627 56.483 56.400 -0.906 0.000 0.843 491 E CB 0.028 29.392 29.700 -0.560 0.000 0.761 491 E HN 0.364 nan 8.360 nan 0.000 0.507 492 L N -0.327 120.781 121.223 -0.191 0.000 2.463 492 L HA 0.005 4.345 4.340 0.001 0.000 0.219 492 L C 2.075 178.773 176.870 -0.287 0.000 1.088 492 L CA 0.199 54.970 54.840 -0.115 0.000 0.849 492 L CB 0.403 42.440 42.059 -0.037 0.000 1.012 492 L HN 0.107 nan 8.230 nan 0.000 0.468 493 V N -5.547 114.180 119.914 -0.311 0.000 3.090 493 V HA 0.100 4.221 4.120 0.001 0.000 0.237 493 V C 2.026 178.046 176.094 -0.125 0.000 1.209 493 V CA -0.204 61.879 62.300 -0.361 0.000 1.209 493 V CB -0.144 31.409 31.823 -0.451 0.000 0.971 493 V HN 0.141 nan 8.190 nan 0.000 0.477 494 Q N 0.436 120.242 119.800 0.010 0.000 1.942 494 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 494 Q C 2.296 178.479 176.000 0.306 0.000 0.987 494 Q CA 2.607 58.522 55.803 0.188 0.000 0.844 494 Q CB -0.768 28.176 28.738 0.343 0.000 0.911 494 Q HN 0.804 nan 8.270 nan 0.000 0.423 495 Y N 1.150 121.515 120.300 0.109 0.000 2.102 495 Y HA -0.206 4.345 4.550 0.001 0.000 0.280 495 Y C -0.163 175.712 175.900 -0.041 0.000 1.178 495 Y CA 0.927 59.176 58.100 0.247 0.000 1.146 495 Y CB -1.583 37.117 38.460 0.401 0.000 0.968 495 Y HN 0.292 nan 8.280 nan 0.000 0.504 496 P HA -0.153 nan 4.420 nan 0.000 0.218 496 P C 1.741 178.815 177.300 -0.376 0.000 1.149 496 P CA 1.399 63.880 63.100 -1.033 0.000 0.817 496 P CB -0.077 31.139 31.700 -0.807 0.000 0.785 497 V N 0.173 119.992 119.914 -0.159 0.000 2.446 497 V HA -0.057 4.064 4.120 0.001 0.000 0.244 497 V C 2.008 178.076 176.094 -0.043 0.000 1.039 497 V CA 1.711 63.964 62.300 -0.078 0.000 1.045 497 V CB -0.711 31.082 31.823 -0.049 0.000 0.681 497 V HN -0.004 nan 8.190 nan 0.000 0.459 498 E N -1.363 118.836 120.200 -0.002 0.000 2.479 498 E HA 0.097 4.447 4.350 0.001 0.000 0.193 498 E C 0.194 176.607 176.600 -0.312 0.000 1.049 498 E CA 0.150 56.487 56.400 -0.104 0.000 0.870 498 E CB 0.177 29.843 29.700 -0.057 0.000 0.944 498 E HN 0.668 nan 8.360 nan 0.000 0.492 499 H N -1.183 117.911 119.070 0.040 0.000 2.779 499 H HA 0.141 4.698 4.556 0.001 0.000 0.230 499 H C -2.070 173.353 175.328 0.157 0.000 1.365 499 H CA -1.313 54.791 56.048 0.094 0.000 1.086 499 H CB 0.827 30.663 29.762 0.124 0.000 2.038 499 H HN 0.091 nan 8.280 nan 0.000 0.558 500 P HA -0.180 nan 4.420 nan 0.000 0.219 500 P C 1.480 178.895 177.300 0.192 0.000 1.146 500 P CA 1.369 64.537 63.100 0.113 0.000 0.808 500 P CB 0.281 32.001 31.700 0.033 0.000 0.779 501 D N 0.501 120.995 120.400 0.156 0.000 2.116 501 D HA -0.213 4.427 4.640 0.001 0.000 0.193 501 D C 1.537 177.933 176.300 0.160 0.000 0.998 501 D CA 1.650 55.726 54.000 0.127 0.000 0.836 501 D CB -0.909 39.940 40.800 0.082 0.000 0.951 501 D HN 0.127 nan 8.370 nan 0.000 0.449 502 K N -0.667 119.885 120.400 0.255 0.000 2.155 502 K HA 0.081 4.402 4.320 0.001 0.000 0.203 502 K C 2.049 178.819 176.600 0.284 0.000 1.052 502 K CA 0.559 56.989 56.287 0.238 0.000 0.948 502 K CB -0.358 32.295 32.500 0.255 0.000 0.728 502 K HN 0.155 nan 8.250 nan 0.000 0.448 503 F N -0.287 119.773 119.950 0.183 0.000 2.206 503 F HA -0.112 4.416 4.527 0.001 0.000 0.298 503 F C 1.533 177.415 175.800 0.136 0.000 1.090 503 F CA 0.360 58.467 58.000 0.178 0.000 1.323 503 F CB 0.017 39.103 39.000 0.143 0.000 1.028 503 F HN -0.081 nan 8.300 nan 0.000 0.492 504 L N 0.243 121.626 121.223 0.266 0.000 2.109 504 L HA -0.136 4.205 4.340 0.001 0.000 0.207 504 L C 2.074 178.984 176.870 0.065 0.000 1.086 504 L CA 1.552 56.478 54.840 0.143 0.000 0.760 504 L CB -1.060 41.062 42.059 0.105 0.000 0.910 504 L HN -0.009 nan 8.230 nan 0.000 0.437 505 K N -1.020 119.386 120.400 0.010 0.000 2.009 505 K HA -0.145 4.175 4.320 0.001 0.000 0.210 505 K C 1.924 178.394 176.600 -0.218 0.000 1.049 505 K CA 1.611 57.798 56.287 -0.166 0.000 0.929 505 K CB -0.294 32.009 32.500 -0.329 0.000 0.714 505 K HN 0.112 nan 8.250 nan 0.000 0.440 506 F N -0.719 119.224 119.950 -0.010 0.000 2.710 506 F HA 0.096 4.624 4.527 0.001 0.000 0.298 506 F C 1.782 177.575 175.800 -0.012 0.000 1.137 506 F CA 0.875 58.856 58.000 -0.033 0.000 1.444 506 F CB 0.468 39.416 39.000 -0.088 0.000 1.111 506 F HN 0.322 nan 8.300 nan 0.000 0.580 507 G N 0.730 109.627 108.800 0.163 0.000 2.659 507 G HA2 -0.346 3.615 3.960 0.001 0.000 0.212 507 G HA3 -0.346 3.615 3.960 0.001 0.000 0.212 507 G C 0.645 175.629 174.900 0.139 0.000 1.226 507 G CA -0.116 45.059 45.100 0.125 0.000 0.739 507 G HN 0.318 nan 8.290 nan 0.000 0.528 508 M N 2.759 122.434 119.600 0.126 0.000 2.240 508 M HA 0.481 4.962 4.480 0.001 0.000 0.346 508 M C 0.514 176.944 176.300 0.216 0.000 1.236 508 M CA 1.086 56.458 55.300 0.120 0.000 0.986 508 M CB 0.166 32.799 32.600 0.055 0.000 1.786 508 M HN 0.697 nan 8.290 nan 0.000 0.457 509 T N 2.232 116.906 114.554 0.201 0.000 2.907 509 T HA 0.779 5.129 4.350 0.001 0.000 0.284 509 T C -2.297 172.554 174.700 0.251 0.000 1.004 509 T CA -1.488 60.753 62.100 0.233 0.000 1.063 509 T CB 0.751 69.707 68.868 0.147 0.000 0.992 509 T HN 0.627 nan 8.240 nan 0.000 0.483 510 P HA 0.338 nan 4.420 nan 0.000 0.277 510 P C -0.490 176.919 177.300 0.182 0.000 1.276 510 P CA -0.748 62.487 63.100 0.224 0.000 0.788 510 P CB 0.277 32.008 31.700 0.051 0.000 1.114 511 S N -1.158 114.665 115.700 0.204 0.000 2.565 511 S HA 0.335 4.806 4.470 0.001 0.000 0.290 511 S C 0.702 175.491 174.600 0.316 0.000 1.150 511 S CA -0.850 57.482 58.200 0.220 0.000 1.058 511 S CB 1.629 64.956 63.200 0.212 0.000 1.032 511 S HN 0.252 nan 8.310 nan 0.000 0.510 512 K N 1.041 121.562 120.400 0.202 0.000 2.217 512 K HA 0.170 4.490 4.320 0.001 0.000 0.202 512 K C 1.021 177.580 176.600 -0.068 0.000 1.051 512 K CA 0.838 57.216 56.287 0.152 0.000 0.952 512 K CB -0.205 32.336 32.500 0.068 0.000 0.736 512 K HN 0.837 nan 8.250 nan 0.000 0.453 513 G N -0.401 108.303 108.800 -0.159 0.000 2.488 513 G HA2 0.430 4.391 3.960 0.001 0.000 0.301 513 G HA3 0.430 4.391 3.960 0.001 0.000 0.301 513 G C -1.830 172.921 174.900 -0.249 0.000 1.339 513 G CA -0.656 44.082 45.100 -0.604 0.000 0.803 513 G HN -0.114 nan 8.290 nan 0.000 0.482 514 V N 0.126 119.857 119.914 -0.304 0.000 3.048 514 V HA 0.619 4.739 4.120 0.001 0.000 0.303 514 V C -1.011 174.944 176.094 -0.231 0.000 1.214 514 V CA -0.707 61.489 62.300 -0.173 0.000 0.984 514 V CB 2.150 33.869 31.823 -0.174 0.000 1.054 514 V HN 0.783 nan 8.190 nan 0.000 0.430 515 L N 4.266 125.422 121.223 -0.112 0.000 2.319 515 L HA 0.621 4.962 4.340 0.001 0.000 0.281 515 L C -1.290 175.663 176.870 0.137 0.000 1.005 515 L CA -0.336 54.493 54.840 -0.018 0.000 0.828 515 L CB 1.144 43.244 42.059 0.068 0.000 1.227 515 L HN 0.581 nan 8.230 nan 0.000 0.415 516 F N 5.127 125.225 119.950 0.247 0.000 2.411 516 F HA 0.338 4.866 4.527 0.001 0.000 0.350 516 F C -0.091 175.883 175.800 0.291 0.000 1.114 516 F CA -0.787 57.348 58.000 0.224 0.000 1.135 516 F CB 0.840 39.950 39.000 0.184 0.000 1.120 516 F HN 0.429 nan 8.300 nan 0.000 0.495 517 Y N 0.865 121.400 120.300 0.391 0.000 2.545 517 Y HA 0.964 5.515 4.550 0.002 0.000 0.348 517 Y C -0.392 175.720 175.900 0.353 0.000 1.002 517 Y CA -1.356 56.946 58.100 0.336 0.000 1.039 517 Y CB 2.041 40.689 38.460 0.313 0.000 1.271 517 Y HN 0.756 nan 8.280 nan 0.000 0.467 518 G N 1.311 110.275 108.800 0.273 0.000 2.325 518 G HA2 0.389 4.350 3.960 0.001 0.000 0.297 518 G HA3 0.389 4.350 3.960 0.001 0.000 0.297 518 G C -3.550 171.121 174.900 -0.381 0.000 1.448 518 G CA -1.320 43.712 45.100 -0.113 0.000 0.838 518 G HN 0.513 nan 8.290 nan 0.000 0.579 519 P HA 0.290 nan 4.420 nan 0.000 0.271 519 P C -2.716 174.481 177.300 -0.172 0.000 1.233 519 P CA -0.936 61.802 63.100 -0.604 0.000 0.789 519 P CB 0.038 31.429 31.700 -0.515 0.000 0.951 520 P HA 0.196 nan 4.420 nan 0.000 0.281 520 P C 0.543 177.832 177.300 -0.017 0.000 1.252 520 P CA 0.680 63.790 63.100 0.017 0.000 0.778 520 P CB 0.056 31.792 31.700 0.061 0.000 0.895 521 G N 1.955 110.747 108.800 -0.012 0.000 2.255 521 G HA2 -0.208 3.753 3.960 0.001 0.000 0.239 521 G HA3 -0.208 3.753 3.960 0.001 0.000 0.239 521 G C 0.292 175.164 174.900 -0.046 0.000 1.083 521 G CA -0.186 44.903 45.100 -0.018 0.000 0.826 521 G HN 0.575 nan 8.290 nan 0.000 0.493 522 C N -0.487 118.769 119.300 -0.073 0.000 3.385 522 C HA 0.662 5.122 4.460 0.001 0.000 0.288 522 C C 1.997 176.911 174.990 -0.127 0.000 1.429 522 C CA 0.348 59.297 59.018 -0.115 0.000 1.778 522 C CB -0.275 27.357 27.740 -0.180 0.000 2.503 522 C HN 2.171 nan 8.230 nan 0.000 0.646 523 G N 1.429 110.170 108.800 -0.098 0.000 2.148 523 G HA2 -0.214 3.746 3.960 0.001 0.000 0.203 523 G HA3 -0.214 3.746 3.960 0.001 0.000 0.203 523 G C 0.867 175.672 174.900 -0.158 0.000 0.993 523 G CA 0.349 45.380 45.100 -0.116 0.000 0.661 523 G HN 0.468 nan 8.290 nan 0.000 0.518 524 K N -0.328 120.002 120.400 -0.115 0.000 2.063 524 K HA -0.091 4.229 4.320 0.001 0.000 0.208 524 K C 2.575 179.205 176.600 0.051 0.000 1.048 524 K CA 1.923 58.171 56.287 -0.065 0.000 0.928 524 K CB -0.211 32.380 32.500 0.152 0.000 0.713 524 K HN 0.391 nan 8.250 nan 0.000 0.442 525 T N 1.755 116.337 114.554 0.047 0.000 2.770 525 T HA -0.041 4.310 4.350 0.001 0.000 0.263 525 T C 1.834 176.407 174.700 -0.211 0.000 1.039 525 T CA 0.848 62.901 62.100 -0.078 0.000 1.142 525 T CB -0.104 68.795 68.868 0.052 0.000 0.868 525 T HN 0.103 nan 8.240 nan 0.000 0.435 526 L N 0.623 121.752 121.223 -0.156 0.000 2.012 526 L HA -0.088 4.253 4.340 0.001 0.000 0.210 526 L C 2.546 179.293 176.870 -0.205 0.000 1.073 526 L CA 1.277 56.005 54.840 -0.187 0.000 0.748 526 L CB -0.788 41.194 42.059 -0.130 0.000 0.891 526 L HN 0.259 nan 8.230 nan 0.000 0.431 527 L N -0.132 121.000 121.223 -0.152 0.000 2.042 527 L HA -0.236 4.104 4.340 0.001 0.000 0.210 527 L C 2.901 179.774 176.870 0.005 0.000 1.076 527 L CA 1.352 56.152 54.840 -0.066 0.000 0.749 527 L CB -0.692 41.239 42.059 -0.214 0.000 0.893 527 L HN 0.275 nan 8.230 nan 0.000 0.432 528 A N -0.300 122.509 122.820 -0.017 0.000 1.933 528 A HA -0.207 4.113 4.320 0.001 0.000 0.218 528 A C 2.313 179.824 177.584 -0.122 0.000 1.175 528 A CA 1.659 53.685 52.037 -0.019 0.000 0.628 528 A CB -0.251 18.410 19.000 -0.566 0.000 0.814 528 A HN 0.319 nan 8.150 nan 0.000 0.444 529 K N -0.509 119.643 120.400 -0.412 0.000 2.005 529 K HA 0.115 4.435 4.320 0.001 0.000 0.206 529 K C 2.420 178.720 176.600 -0.501 0.000 1.044 529 K CA 0.890 56.770 56.287 -0.678 0.000 0.942 529 K CB -0.361 31.655 32.500 -0.807 0.000 0.727 529 K HN 0.365 nan 8.250 nan 0.000 0.439 530 A N 1.703 124.206 122.820 -0.529 0.000 1.884 530 A HA -0.260 4.061 4.320 0.001 0.000 0.219 530 A C 2.176 179.236 177.584 -0.873 0.000 1.197 530 A CA 1.942 53.499 52.037 -0.800 0.000 0.637 530 A CB -0.800 17.594 19.000 -1.011 0.000 0.827 530 A HN 0.342 nan 8.150 nan 0.000 0.450 531 I N -0.230 119.988 120.570 -0.586 0.000 2.208 531 I HA -0.234 3.937 4.170 0.001 0.000 0.245 531 I C 2.617 178.675 176.117 -0.098 0.000 1.097 531 I CA 1.648 62.837 61.300 -0.184 0.000 1.363 531 I CB -0.514 37.602 38.000 0.192 0.000 1.051 531 I HN 0.325 nan 8.210 nan 0.000 0.413 532 A N 0.171 122.942 122.820 -0.081 0.000 1.902 532 A HA -0.296 4.025 4.320 0.001 0.000 0.217 532 A C 2.194 179.732 177.584 -0.075 0.000 1.181 532 A CA 2.137 54.174 52.037 -0.001 0.000 0.623 532 A CB -1.315 17.758 19.000 0.122 0.000 0.818 532 A HN 0.704 nan 8.150 nan 0.000 0.443 533 N N -0.409 118.173 118.700 -0.196 0.000 2.188 533 N HA -0.222 4.519 4.740 0.001 0.000 0.184 533 N C 1.680 177.097 175.510 -0.155 0.000 1.018 533 N CA 1.696 54.629 53.050 -0.195 0.000 0.858 533 N CB -0.237 38.080 38.487 -0.282 0.000 0.989 533 N HN 0.503 nan 8.380 nan 0.000 0.426 534 E N 0.382 120.461 120.200 -0.202 0.000 2.058 534 E HA -0.143 4.208 4.350 0.001 0.000 0.194 534 E C 1.111 177.735 176.600 0.039 0.000 0.997 534 E CA 1.543 57.922 56.400 -0.035 0.000 0.801 534 E CB -0.679 29.106 29.700 0.141 0.000 0.746 534 E HN 0.462 nan 8.360 nan 0.000 0.450 535 C N 1.529 120.849 119.300 0.034 0.000 2.503 535 C HA 0.065 4.526 4.460 0.001 0.000 0.285 535 C C 0.186 175.187 174.990 0.019 0.000 1.473 535 C CA 0.099 59.141 59.018 0.039 0.000 1.708 535 C CB -1.516 26.244 27.740 0.034 0.000 1.638 535 C HN 0.448 nan 8.230 nan 0.000 0.585 536 Q N -0.886 118.913 119.800 -0.001 0.000 2.423 536 Q HA -0.221 4.120 4.340 0.001 0.000 0.332 536 Q C 0.071 176.073 176.000 0.004 0.000 1.355 536 Q CA 1.174 56.974 55.803 -0.007 0.000 0.947 536 Q CB -1.470 27.268 28.738 0.000 0.000 1.189 536 Q HN 0.827 nan 8.270 nan 0.000 0.418 537 A N 0.288 123.115 122.820 0.011 0.000 2.346 537 A HA 0.747 5.068 4.320 0.001 0.000 0.313 537 A C 0.320 177.934 177.584 0.051 0.000 1.140 537 A CA -0.692 51.364 52.037 0.033 0.000 0.826 537 A CB 0.931 19.961 19.000 0.049 0.000 1.332 537 A HN 0.234 nan 8.150 nan 0.000 0.457 538 N N -0.553 118.183 118.700 0.059 0.000 2.424 538 N HA 0.485 5.226 4.740 0.001 0.000 0.257 538 N C -1.532 174.066 175.510 0.146 0.000 1.250 538 N CA 0.383 53.480 53.050 0.079 0.000 0.946 538 N CB 0.948 39.458 38.487 0.039 0.000 1.175 538 N HN 0.511 nan 8.380 nan 0.000 0.477 539 F N 1.252 121.177 119.950 -0.042 0.000 2.579 539 F HA 0.519 5.047 4.527 0.001 0.000 0.325 539 F C -1.187 174.582 175.800 -0.052 0.000 1.162 539 F CA -0.726 57.245 58.000 -0.048 0.000 0.946 539 F CB 0.682 39.644 39.000 -0.064 0.000 1.211 539 F HN 0.274 nan 8.300 nan 0.000 0.447 540 I N 4.469 124.656 120.570 -0.638 0.000 2.404 540 I HA 0.389 4.560 4.170 0.001 0.000 0.293 540 I C -0.436 175.195 176.117 -0.810 0.000 0.992 540 I CA -0.802 60.171 61.300 -0.546 0.000 1.149 540 I CB 2.056 39.828 38.000 -0.380 0.000 1.315 540 I HN 0.562 nan 8.210 nan 0.000 0.446 541 S N 7.099 122.506 115.700 -0.489 0.000 2.566 541 S HA 0.612 5.082 4.470 0.001 0.000 0.324 541 S C -0.781 173.688 174.600 -0.219 0.000 1.081 541 S CA -0.477 57.553 58.200 -0.283 0.000 1.105 541 S CB 0.264 63.526 63.200 0.102 0.000 0.981 541 S HN 0.388 nan 8.310 nan 0.000 0.464 542 I N 5.257 125.614 120.570 -0.354 0.000 2.331 542 I HA 0.425 4.595 4.170 0.001 0.000 0.292 542 I C 0.447 176.491 176.117 -0.122 0.000 0.998 542 I CA -0.033 61.147 61.300 -0.200 0.000 1.267 542 I CB 1.466 39.364 38.000 -0.171 0.000 1.386 542 I HN 0.611 nan 8.210 nan 0.000 0.476 543 K N 3.089 123.472 120.400 -0.027 0.000 2.502 543 K HA 0.538 4.858 4.320 0.001 0.000 0.252 543 K C 1.228 177.841 176.600 0.022 0.000 1.043 543 K CA -0.471 55.814 56.287 -0.004 0.000 0.999 543 K CB 0.436 32.958 32.500 0.036 0.000 1.343 543 K HN 0.627 nan 8.250 nan 0.000 0.513 544 G N 1.114 109.928 108.800 0.024 0.000 2.453 544 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 544 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 544 G C -1.167 173.762 174.900 0.049 0.000 1.201 544 G CA 0.836 45.951 45.100 0.024 0.000 0.784 544 G HN 0.403 nan 8.290 nan 0.000 0.545 545 P HA -0.038 nan 4.420 nan 0.000 0.218 545 P C 1.531 178.895 177.300 0.106 0.000 1.148 545 P CA 1.450 64.611 63.100 0.101 0.000 0.822 545 P CB 0.064 31.817 31.700 0.089 0.000 0.784 546 E N -0.241 120.007 120.200 0.080 0.000 2.051 546 E HA -0.167 4.183 4.350 0.001 0.000 0.192 546 E C 1.854 178.511 176.600 0.095 0.000 0.991 546 E CA 1.002 57.452 56.400 0.083 0.000 0.799 546 E CB -0.686 29.051 29.700 0.061 0.000 0.748 546 E HN 0.088 nan 8.360 nan 0.000 0.449 547 L N 0.518 121.789 121.223 0.081 0.000 1.989 547 L HA -0.235 4.106 4.340 0.001 0.000 0.211 547 L C 2.661 179.580 176.870 0.082 0.000 1.071 547 L CA 1.157 56.036 54.840 0.064 0.000 0.749 547 L CB -0.483 41.581 42.059 0.009 0.000 0.890 547 L HN 0.251 nan 8.230 nan 0.000 0.431 548 L N -0.844 120.425 121.223 0.078 0.000 2.079 548 L HA -0.245 4.096 4.340 0.001 0.000 0.210 548 L C 2.632 179.655 176.870 0.255 0.000 1.081 548 L CA 1.490 56.394 54.840 0.107 0.000 0.752 548 L CB -0.707 41.445 42.059 0.154 0.000 0.896 548 L HN 0.337 nan 8.230 nan 0.000 0.433 549 T N -0.500 114.208 114.554 0.255 0.000 2.684 549 T HA -0.256 4.095 4.350 0.001 0.000 0.267 549 T C 1.857 176.677 174.700 0.200 0.000 1.036 549 T CA 1.583 63.838 62.100 0.257 0.000 1.148 549 T CB -0.185 68.780 68.868 0.162 0.000 0.863 549 T HN 0.257 nan 8.240 nan 0.000 0.436 550 M N -0.861 118.830 119.600 0.152 0.000 2.279 550 M HA -0.047 4.434 4.480 0.001 0.000 0.264 550 M C 2.082 178.458 176.300 0.127 0.000 1.062 550 M CA 1.340 56.711 55.300 0.117 0.000 1.099 550 M CB -0.214 32.448 32.600 0.103 0.000 1.394 550 M HN 0.386 nan 8.290 nan 0.000 0.426 551 W N 0.435 121.692 121.300 -0.071 0.000 2.413 551 W HA -0.129 4.530 4.660 -0.001 0.000 0.315 551 W C 1.695 178.131 176.519 -0.139 0.000 1.186 551 W CA 1.397 58.643 57.345 -0.165 0.000 1.326 551 W CB -0.567 28.703 29.460 -0.317 0.000 1.153 551 W HN 0.046 nan 8.180 nan 0.000 0.489 552 F N 0.667 120.609 119.950 -0.013 0.000 2.095 552 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 552 F C 2.585 178.262 175.800 -0.206 0.000 1.104 552 F CA 1.979 59.849 58.000 -0.217 0.000 1.232 552 F CB -1.402 37.587 39.000 -0.019 0.000 0.987 552 F HN 0.010 nan 8.300 nan 0.000 0.475 553 G N -1.247 107.616 108.800 0.104 0.000 2.920 553 G HA2 -0.019 3.942 3.960 0.001 0.000 0.208 553 G HA3 -0.019 3.942 3.960 0.001 0.000 0.208 553 G C 0.551 175.434 174.900 -0.027 0.000 1.159 553 G CA 0.359 45.478 45.100 0.032 0.000 0.784 553 G HN 0.432 nan 8.290 nan 0.000 0.535 554 E N -0.566 119.585 120.200 -0.081 0.000 2.971 554 E HA -0.206 4.145 4.350 0.001 0.000 0.278 554 E C 0.446 177.031 176.600 -0.026 0.000 1.009 554 E CA 0.646 56.995 56.400 -0.085 0.000 0.862 554 E CB -1.731 27.911 29.700 -0.096 0.000 1.436 554 E HN 0.622 nan 8.360 nan 0.000 0.434 555 S N 0.068 115.771 115.700 0.004 0.000 2.560 555 S HA 0.147 4.617 4.470 0.001 0.000 0.227 555 S C 1.021 175.642 174.600 0.035 0.000 1.280 555 S CA -0.419 57.793 58.200 0.020 0.000 1.260 555 S CB 0.412 63.630 63.200 0.029 0.000 1.002 555 S HN 0.316 nan 8.310 nan 0.000 0.509 556 E N 1.415 121.633 120.200 0.031 0.000 2.418 556 E HA -0.027 4.323 4.350 0.001 0.000 0.197 556 E C 1.555 178.177 176.600 0.038 0.000 1.026 556 E CA 0.867 57.292 56.400 0.041 0.000 0.862 556 E CB -0.556 29.165 29.700 0.035 0.000 0.799 556 E HN 0.641 nan 8.360 nan 0.000 0.518 557 A N 1.939 124.776 122.820 0.028 0.000 2.032 557 A HA -0.239 4.082 4.320 0.001 0.000 0.221 557 A C 1.790 179.402 177.584 0.047 0.000 1.165 557 A CA 1.690 53.743 52.037 0.028 0.000 0.645 557 A CB -0.946 18.065 19.000 0.018 0.000 0.807 557 A HN 0.314 nan 8.150 nan 0.000 0.453 558 N N -0.446 118.287 118.700 0.056 0.000 2.519 558 N HA -0.055 4.686 4.740 0.001 0.000 0.186 558 N C 1.217 176.792 175.510 0.108 0.000 1.062 558 N CA 0.987 54.080 53.050 0.071 0.000 0.910 558 N CB -0.204 38.322 38.487 0.065 0.000 0.958 558 N HN 0.301 nan 8.380 nan 0.000 0.445 559 V N 0.391 120.380 119.914 0.125 0.000 2.515 559 V HA -0.182 3.939 4.120 0.001 0.000 0.250 559 V C 2.320 178.591 176.094 0.296 0.000 1.058 559 V CA 1.277 63.707 62.300 0.215 0.000 1.064 559 V CB -0.416 31.509 31.823 0.171 0.000 0.675 559 V HN 0.288 nan 8.190 nan 0.000 0.461 560 R N 0.495 121.094 120.500 0.165 0.000 2.096 560 R HA -0.240 4.101 4.340 0.001 0.000 0.240 560 R C 2.443 178.845 176.300 0.169 0.000 1.139 560 R CA 2.193 58.377 56.100 0.141 0.000 0.952 560 R CB -0.416 29.922 30.300 0.063 0.000 0.854 560 R HN 0.546 nan 8.270 nan 0.000 0.436 561 E N 0.753 121.026 120.200 0.121 0.000 2.051 561 E HA -0.206 4.145 4.350 0.001 0.000 0.192 561 E C 2.021 178.673 176.600 0.086 0.000 0.991 561 E CA 1.811 58.264 56.400 0.088 0.000 0.799 561 E CB -0.196 29.540 29.700 0.061 0.000 0.748 561 E HN 0.502 nan 8.360 nan 0.000 0.449 562 I N 0.128 120.755 120.570 0.095 0.000 2.151 562 I HA -0.301 3.870 4.170 0.001 0.000 0.243 562 I C 2.424 178.529 176.117 -0.020 0.000 1.080 562 I CA 1.366 62.676 61.300 0.017 0.000 1.339 562 I CB -0.409 37.606 38.000 0.026 0.000 1.039 562 I HN 0.057 nan 8.210 nan 0.000 0.409 563 F N 0.981 120.958 119.950 0.046 0.000 2.146 563 F HA -0.215 4.312 4.527 0.001 0.000 0.298 563 F C 2.277 178.090 175.800 0.022 0.000 1.096 563 F CA 1.506 59.531 58.000 0.042 0.000 1.275 563 F CB -0.419 38.612 39.000 0.051 0.000 1.008 563 F HN 0.084 nan 8.300 nan 0.000 0.480 564 D N 0.306 120.816 120.400 0.183 0.000 2.108 564 D HA -0.255 4.386 4.640 0.001 0.000 0.190 564 D C 2.106 178.437 176.300 0.052 0.000 0.995 564 D CA 1.492 55.552 54.000 0.100 0.000 0.834 564 D CB -0.581 40.264 40.800 0.075 0.000 0.967 564 D HN 0.117 nan 8.370 nan 0.000 0.446 565 K N 0.317 120.732 120.400 0.024 0.000 2.228 565 K HA -0.164 4.157 4.320 0.001 0.000 0.205 565 K C 1.792 178.372 176.600 -0.032 0.000 1.045 565 K CA 1.434 57.716 56.287 -0.008 0.000 0.931 565 K CB -0.046 32.440 32.500 -0.023 0.000 0.727 565 K HN 0.111 nan 8.250 nan 0.000 0.458 566 A N 0.435 123.221 122.820 -0.056 0.000 1.903 566 A HA -0.044 4.277 4.320 0.001 0.000 0.213 566 A C 2.066 179.643 177.584 -0.013 0.000 1.185 566 A CA 0.993 52.981 52.037 -0.081 0.000 0.628 566 A CB -0.395 18.493 19.000 -0.185 0.000 0.830 566 A HN 0.296 nan 8.150 nan 0.000 0.446 567 R N -0.419 120.101 120.500 0.033 0.000 2.073 567 R HA -0.183 4.157 4.340 0.001 0.000 0.234 567 R C 2.489 178.811 176.300 0.037 0.000 1.134 567 R CA 1.763 57.898 56.100 0.058 0.000 0.952 567 R CB -0.232 30.120 30.300 0.087 0.000 0.850 567 R HN 0.660 nan 8.270 nan 0.000 0.433 568 Q N 0.141 119.958 119.800 0.028 0.000 2.167 568 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 568 Q C 1.096 177.104 176.000 0.013 0.000 0.970 568 Q CA 1.732 57.547 55.803 0.021 0.000 0.855 568 Q CB 0.083 28.832 28.738 0.019 0.000 0.911 568 Q HN 0.398 nan 8.270 nan 0.000 0.438 569 A N 0.374 123.197 122.820 0.006 0.000 2.337 569 A HA 0.500 4.821 4.320 0.001 0.000 0.227 569 A C 0.820 178.410 177.584 0.011 0.000 1.259 569 A CA 0.397 52.436 52.037 0.004 0.000 0.870 569 A CB -0.350 18.645 19.000 -0.008 0.000 0.927 569 A HN 0.402 nan 8.150 nan 0.000 0.497 570 A N 1.373 124.204 122.820 0.018 0.000 2.531 570 A HA 0.476 4.797 4.320 0.001 0.000 0.236 570 A C -2.261 175.337 177.584 0.024 0.000 1.062 570 A CA -0.679 51.374 52.037 0.027 0.000 0.760 570 A CB -0.403 18.618 19.000 0.036 0.000 0.995 570 A HN 0.293 nan 8.150 nan 0.000 0.501 571 P HA 0.450 nan 4.420 nan 0.000 0.281 571 P C -0.905 176.421 177.300 0.043 0.000 1.252 571 P CA -0.272 62.850 63.100 0.037 0.000 0.778 571 P CB 0.847 32.565 31.700 0.030 0.000 0.895 572 C N 3.594 122.929 119.300 0.057 0.000 2.701 572 C HA 0.480 4.941 4.460 0.001 0.000 0.336 572 C C -0.500 174.537 174.990 0.079 0.000 1.123 572 C CA -0.576 58.470 59.018 0.047 0.000 1.326 572 C CB 1.059 28.799 27.740 -0.001 0.000 1.833 572 C HN 0.557 nan 8.230 nan 0.000 0.473 573 V N 6.936 126.907 119.914 0.095 0.000 2.348 573 V HA 0.640 4.760 4.120 0.001 0.000 0.270 573 V C -0.542 175.478 176.094 -0.123 0.000 1.037 573 V CA -0.262 62.099 62.300 0.102 0.000 0.872 573 V CB 1.073 33.048 31.823 0.254 0.000 1.002 573 V HN 0.783 nan 8.190 nan 0.000 0.464 574 L N 7.394 128.505 121.223 -0.187 0.000 2.290 574 L HA 0.627 4.968 4.340 0.001 0.000 0.284 574 L C -0.804 175.834 176.870 -0.387 0.000 1.078 574 L CA -0.182 54.406 54.840 -0.419 0.000 0.815 574 L CB 0.973 42.739 42.059 -0.488 0.000 1.162 574 L HN 0.785 nan 8.230 nan 0.000 0.435 575 F N 6.231 125.731 119.950 -0.750 0.000 2.577 575 F HA 0.482 5.010 4.527 0.002 0.000 0.344 575 F C -1.437 174.046 175.800 -0.528 0.000 1.145 575 F CA -1.030 56.669 58.000 -0.503 0.000 0.996 575 F CB 0.738 39.515 39.000 -0.371 0.000 1.248 575 F HN 0.329 nan 8.300 nan 0.000 0.447 576 F N 5.000 124.584 119.950 -0.609 0.000 2.406 576 F HA 0.213 4.741 4.527 0.002 0.000 0.358 576 F C 0.511 175.836 175.800 -0.791 0.000 1.161 576 F CA -0.615 57.048 58.000 -0.561 0.000 1.185 576 F CB 0.138 38.962 39.000 -0.293 0.000 1.421 576 F HN 0.474 nan 8.300 nan 0.000 0.576 577 D N 1.642 121.509 120.400 -0.889 0.000 2.358 577 D HA 0.097 4.738 4.640 0.001 0.000 0.244 577 D C 0.190 176.400 176.300 -0.149 0.000 1.163 577 D CA 0.107 53.782 54.000 -0.541 0.000 0.945 577 D CB 0.574 41.157 40.800 -0.363 0.000 1.152 577 D HN 0.592 nan 8.370 nan 0.000 0.451 578 E N 0.027 120.203 120.200 -0.041 0.000 2.360 578 E HA -0.235 4.116 4.350 0.001 0.000 0.238 578 E C 1.018 177.600 176.600 -0.030 0.000 1.186 578 E CA -0.057 56.341 56.400 -0.003 0.000 0.719 578 E CB -1.179 28.526 29.700 0.008 0.000 1.236 578 E HN 0.525 nan 8.360 nan 0.000 0.386 579 L N -0.023 121.177 121.223 -0.038 0.000 2.357 579 L HA -0.222 4.118 4.340 0.001 0.000 0.220 579 L C 1.799 178.609 176.870 -0.099 0.000 1.123 579 L CA 2.285 57.084 54.840 -0.069 0.000 0.782 579 L CB -0.270 41.753 42.059 -0.061 0.000 0.910 579 L HN 0.381 nan 8.230 nan 0.000 0.442 580 D N -3.303 117.049 120.400 -0.080 0.000 2.349 580 D HA -0.079 4.561 4.640 0.001 0.000 0.214 580 D C 1.886 178.107 176.300 -0.132 0.000 1.063 580 D CA 0.646 54.582 54.000 -0.106 0.000 0.847 580 D CB 0.128 40.886 40.800 -0.069 0.000 0.933 580 D HN 0.174 nan 8.370 nan 0.000 0.513 581 S N 0.399 116.023 115.700 -0.126 0.000 2.406 581 S HA -0.090 4.380 4.470 0.001 0.000 0.228 581 S C 1.909 176.366 174.600 -0.239 0.000 1.020 581 S CA 0.190 58.314 58.200 -0.127 0.000 0.965 581 S CB -0.598 62.559 63.200 -0.071 0.000 0.798 581 S HN 0.311 nan 8.310 nan 0.000 0.488 582 I N 2.313 122.677 120.570 -0.344 0.000 2.179 582 I HA -0.134 4.037 4.170 0.001 0.000 0.242 582 I C 3.120 178.893 176.117 -0.573 0.000 1.088 582 I CA 1.052 61.972 61.300 -0.634 0.000 1.357 582 I CB -0.784 36.761 38.000 -0.758 0.000 1.051 582 I HN 0.424 nan 8.210 nan 0.000 0.409 583 A N 0.967 123.562 122.820 -0.373 0.000 1.849 583 A HA -0.294 4.027 4.320 0.001 0.000 0.217 583 A C 2.337 179.787 177.584 -0.223 0.000 1.202 583 A CA 2.011 53.884 52.037 -0.273 0.000 0.629 583 A CB -0.717 18.162 19.000 -0.201 0.000 0.834 583 A HN 0.285 nan 8.150 nan 0.000 0.447 584 K N -0.806 119.489 120.400 -0.175 0.000 2.052 584 K HA -0.265 4.056 4.320 0.001 0.000 0.215 584 K C 2.269 178.790 176.600 -0.132 0.000 1.053 584 K CA 1.645 57.860 56.287 -0.120 0.000 0.934 584 K CB -0.473 31.979 32.500 -0.080 0.000 0.717 584 K HN 0.504 nan 8.250 nan 0.000 0.450 585 A N 1.823 124.514 122.820 -0.215 0.000 2.019 585 A HA -0.176 4.144 4.320 0.001 0.000 0.219 585 A C 1.809 179.290 177.584 -0.172 0.000 1.164 585 A CA 1.404 53.327 52.037 -0.189 0.000 0.644 585 A CB -0.412 18.375 19.000 -0.355 0.000 0.805 585 A HN 0.435 nan 8.150 nan 0.000 0.449 586 R N -1.705 118.627 120.500 -0.280 0.000 2.334 586 R HA 0.357 4.698 4.340 0.001 0.000 0.220 586 R C 1.051 177.321 176.300 -0.050 0.000 0.917 586 R CA 0.824 56.849 56.100 -0.126 0.000 1.073 586 R CB -0.114 30.091 30.300 -0.158 0.000 1.056 586 R HN 0.561 nan 8.270 nan 0.000 0.506 587 G N -0.279 108.487 108.800 -0.056 0.000 2.705 587 G HA2 -0.069 3.892 3.960 0.001 0.000 0.193 587 G HA3 -0.069 3.892 3.960 0.001 0.000 0.193 587 G C 0.696 175.571 174.900 -0.042 0.000 1.015 587 G CA -0.271 44.813 45.100 -0.027 0.000 0.743 587 G HN 0.661 nan 8.290 nan 0.000 0.476 588 G N 1.799 110.555 108.800 -0.073 0.000 2.565 588 G HA2 -0.326 3.635 3.960 0.001 0.000 0.295 588 G HA3 -0.326 3.635 3.960 0.001 0.000 0.295 588 G C 1.205 176.067 174.900 -0.063 0.000 1.165 588 G CA 1.295 46.349 45.100 -0.077 0.000 0.977 588 G HN 1.474 nan 8.290 nan 0.000 0.546 589 N N 1.512 120.183 118.700 -0.048 0.000 2.036 589 N HA -0.224 4.516 4.740 0.001 0.000 0.199 589 N C 2.463 177.954 175.510 -0.031 0.000 1.036 589 N CA 3.178 56.206 53.050 -0.036 0.000 0.870 589 N CB -0.908 37.570 38.487 -0.015 0.000 1.055 589 N HN 1.083 nan 8.380 nan 0.000 0.436 590 I N -3.347 117.209 120.570 -0.023 0.000 2.270 590 I HA 0.285 4.455 4.170 0.001 0.000 0.239 590 I C 1.419 177.523 176.117 -0.022 0.000 1.080 590 I CA 0.806 62.096 61.300 -0.017 0.000 1.383 590 I CB -0.894 37.101 38.000 -0.008 0.000 1.097 590 I HN 0.341 nan 8.210 nan 0.000 0.420 591 G N 1.914 110.701 108.800 -0.022 0.000 2.627 591 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 591 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 591 G C -0.913 173.982 174.900 -0.008 0.000 1.331 591 G CA -0.026 45.058 45.100 -0.026 0.000 0.891 591 G HN 0.788 nan 8.290 nan 0.000 0.539 592 D N -0.694 119.704 120.400 -0.004 0.000 2.570 592 D HA 0.581 5.221 4.640 0.001 0.000 0.266 592 D C 1.843 178.147 176.300 0.007 0.000 1.182 592 D CA 0.707 54.716 54.000 0.014 0.000 1.088 592 D CB -0.070 40.753 40.800 0.038 0.000 1.186 592 D HN 1.218 nan 8.370 nan 0.000 0.618 593 G N -0.722 108.086 108.800 0.014 0.000 2.480 593 G HA2 0.056 4.017 3.960 0.001 0.000 0.216 593 G HA3 0.056 4.017 3.960 0.001 0.000 0.216 593 G C 0.919 175.818 174.900 -0.000 0.000 1.200 593 G CA 1.137 46.241 45.100 0.007 0.000 0.782 593 G HN 0.631 nan 8.290 nan 0.000 0.554 594 G N -0.577 108.224 108.800 0.002 0.000 2.508 594 G HA2 0.494 4.455 3.960 0.001 0.000 0.278 594 G HA3 0.494 4.455 3.960 0.001 0.000 0.278 594 G C 0.555 175.444 174.900 -0.018 0.000 1.389 594 G CA 0.106 45.203 45.100 -0.005 0.000 1.050 594 G HN 0.547 nan 8.290 nan 0.000 0.522 595 G N -1.962 106.824 108.800 -0.023 0.000 2.510 595 G HA2 0.481 4.442 3.960 0.001 0.000 0.280 595 G HA3 0.481 4.442 3.960 0.001 0.000 0.280 595 G C 1.308 176.178 174.900 -0.050 0.000 1.386 595 G CA 0.614 45.692 45.100 -0.036 0.000 1.047 595 G HN 0.981 nan 8.290 nan 0.000 0.527 596 A N -0.707 122.076 122.820 -0.061 0.000 1.969 596 A HA 0.411 4.731 4.320 0.001 0.000 0.218 596 A C 1.888 179.421 177.584 -0.086 0.000 1.169 596 A CA 1.572 53.560 52.037 -0.082 0.000 0.635 596 A CB -0.964 17.983 19.000 -0.089 0.000 0.810 596 A HN 1.647 nan 8.150 nan 0.000 0.445 597 A N 0.803 123.583 122.820 -0.066 0.000 2.565 597 A HA 0.380 4.701 4.320 0.001 0.000 0.237 597 A C -0.048 177.506 177.584 -0.050 0.000 1.053 597 A CA 0.661 52.662 52.037 -0.060 0.000 0.755 597 A CB -0.355 18.619 19.000 -0.043 0.000 0.980 597 A HN 0.731 nan 8.150 nan 0.000 0.506 598 D N -0.465 119.903 120.400 -0.054 0.000 2.661 598 D HA 0.422 5.063 4.640 0.001 0.000 0.228 598 D C 0.885 177.197 176.300 0.020 0.000 1.183 598 D CA -0.697 53.298 54.000 -0.010 0.000 0.844 598 D CB 0.945 41.679 40.800 -0.110 0.000 1.555 598 D HN 0.496 nan 8.370 nan 0.000 0.453 599 R N 0.739 121.301 120.500 0.104 0.000 2.117 599 R HA -0.147 4.194 4.340 0.001 0.000 0.243 599 R C 0.894 177.218 176.300 0.040 0.000 1.143 599 R CA 1.445 57.586 56.100 0.069 0.000 0.968 599 R CB -1.006 29.341 30.300 0.079 0.000 0.863 599 R HN 0.349 nan 8.270 nan 0.000 0.444 600 V N 1.632 121.585 119.914 0.065 0.000 2.302 600 V HA -0.143 3.978 4.120 0.001 0.000 0.243 600 V C 2.557 178.612 176.094 -0.066 0.000 1.036 600 V CA 1.160 63.470 62.300 0.017 0.000 1.020 600 V CB -0.316 31.532 31.823 0.041 0.000 0.657 600 V HN 0.221 nan 8.190 nan 0.000 0.453 601 I N 1.097 121.604 120.570 -0.106 0.000 2.286 601 I HA -0.217 3.954 4.170 0.001 0.000 0.248 601 I C 2.339 178.372 176.117 -0.140 0.000 1.115 601 I CA 1.844 63.046 61.300 -0.164 0.000 1.392 601 I CB -1.653 36.245 38.000 -0.171 0.000 1.065 601 I HN 0.442 nan 8.210 nan 0.000 0.418 602 N N 0.877 119.520 118.700 -0.096 0.000 2.149 602 N HA -0.263 4.478 4.740 0.001 0.000 0.188 602 N C 1.870 177.321 175.510 -0.098 0.000 1.019 602 N CA 1.298 54.296 53.050 -0.087 0.000 0.857 602 N CB 0.020 38.473 38.487 -0.058 0.000 0.997 602 N HN 0.156 nan 8.380 nan 0.000 0.426 603 Q N 0.513 120.262 119.800 -0.085 0.000 2.050 603 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 603 Q C 1.910 177.823 176.000 -0.145 0.000 0.980 603 Q CA 1.389 57.137 55.803 -0.091 0.000 0.840 603 Q CB -0.341 28.371 28.738 -0.043 0.000 0.898 603 Q HN 0.512 nan 8.270 nan 0.000 0.424 604 I N -0.013 120.465 120.570 -0.152 0.000 2.264 604 I HA -0.311 3.860 4.170 0.001 0.000 0.248 604 I C 1.990 177.966 176.117 -0.236 0.000 1.111 604 I CA 1.041 62.226 61.300 -0.191 0.000 1.382 604 I CB -0.463 37.321 38.000 -0.359 0.000 1.060 604 I HN 0.238 nan 8.210 nan 0.000 0.418 605 L N 0.087 121.194 121.223 -0.192 0.000 2.027 605 L HA -0.176 4.164 4.340 0.001 0.000 0.206 605 L C 2.702 179.463 176.870 -0.182 0.000 1.074 605 L CA 1.664 56.406 54.840 -0.163 0.000 0.745 605 L CB -1.150 40.834 42.059 -0.125 0.000 0.898 605 L HN 0.268 nan 8.230 nan 0.000 0.433 606 T N -1.200 113.247 114.554 -0.179 0.000 2.674 606 T HA -0.166 4.184 4.350 0.001 0.000 0.265 606 T C 1.649 176.194 174.700 -0.258 0.000 1.039 606 T CA 1.013 63.009 62.100 -0.173 0.000 1.150 606 T CB -0.254 68.532 68.868 -0.137 0.000 0.864 606 T HN 0.196 nan 8.240 nan 0.000 0.427 607 E N 0.455 120.415 120.200 -0.400 0.000 2.501 607 E HA -0.024 4.326 4.350 0.001 0.000 0.203 607 E C 1.646 177.766 176.600 -0.799 0.000 1.072 607 E CA 0.590 56.568 56.400 -0.704 0.000 0.885 607 E CB -0.230 28.737 29.700 -1.220 0.000 0.813 607 E HN 0.530 nan 8.360 nan 0.000 0.556 608 M N -0.680 118.643 119.600 -0.461 0.000 2.538 608 M HA -0.014 4.467 4.480 0.001 0.000 0.259 608 M C 0.675 176.898 176.300 -0.128 0.000 1.217 608 M CA 0.264 55.414 55.300 -0.250 0.000 1.131 608 M CB 0.607 33.126 32.600 -0.135 0.000 1.382 608 M HN -0.204 nan 8.290 nan 0.000 0.520 609 D N 0.487 120.806 120.400 -0.134 0.000 2.091 609 D HA -0.025 4.616 4.640 0.001 0.000 0.199 609 D C 1.791 178.047 176.300 -0.073 0.000 0.980 609 D CA 1.726 55.677 54.000 -0.083 0.000 0.831 609 D CB -0.513 40.239 40.800 -0.080 0.000 0.987 609 D HN 0.513 nan 8.370 nan 0.000 0.460 610 G N -0.109 108.630 108.800 -0.103 0.000 2.559 610 G HA2 -0.131 3.830 3.960 0.001 0.000 0.216 610 G HA3 -0.131 3.830 3.960 0.001 0.000 0.216 610 G C 0.800 175.664 174.900 -0.059 0.000 1.126 610 G CA -0.081 44.972 45.100 -0.079 0.000 0.778 610 G HN 0.144 nan 8.290 nan 0.000 0.543 611 M N 2.304 121.864 119.600 -0.068 0.000 2.135 611 M HA 0.269 4.750 4.480 0.001 0.000 0.345 611 M C 0.222 176.537 176.300 0.025 0.000 1.340 611 M CA -0.186 55.110 55.300 -0.006 0.000 1.162 611 M CB 0.608 33.223 32.600 0.025 0.000 1.570 611 M HN 0.054 nan 8.290 nan 0.000 0.454 612 S N 3.092 118.810 115.700 0.031 0.000 2.626 612 S HA -0.066 4.405 4.470 0.001 0.000 0.303 612 S C 1.578 176.210 174.600 0.053 0.000 1.256 612 S CA 0.652 58.873 58.200 0.036 0.000 1.069 612 S CB 0.449 63.669 63.200 0.033 0.000 0.807 612 S HN 0.885 nan 8.310 nan 0.000 0.500 613 T N 4.195 118.781 114.554 0.053 0.000 2.802 613 T HA -0.160 4.191 4.350 0.001 0.000 0.269 613 T C 1.306 176.046 174.700 0.067 0.000 1.062 613 T CA 1.810 63.951 62.100 0.068 0.000 1.133 613 T CB -0.263 68.643 68.868 0.065 0.000 0.852 613 T HN 0.765 nan 8.240 nan 0.000 0.485 614 K N 0.356 120.788 120.400 0.053 0.000 2.444 614 K HA 0.135 4.456 4.320 0.001 0.000 0.193 614 K C 1.014 177.641 176.600 0.044 0.000 1.024 614 K CA -0.040 56.273 56.287 0.044 0.000 1.077 614 K CB 0.328 32.849 32.500 0.036 0.000 0.833 614 K HN 0.285 nan 8.250 nan 0.000 0.517 615 K N 0.983 121.417 120.400 0.055 0.000 2.332 615 K HA 0.056 4.377 4.320 0.001 0.000 0.246 615 K C 0.434 177.072 176.600 0.064 0.000 1.066 615 K CA -0.138 56.184 56.287 0.058 0.000 0.898 615 K CB 0.188 32.730 32.500 0.070 0.000 1.192 615 K HN -0.149 nan 8.250 nan 0.000 0.509 616 N N 0.431 119.170 118.700 0.065 0.000 2.467 616 N HA 0.135 4.876 4.740 0.001 0.000 0.278 616 N C -1.456 174.111 175.510 0.095 0.000 1.306 616 N CA -0.054 53.036 53.050 0.067 0.000 0.905 616 N CB 0.345 38.858 38.487 0.043 0.000 1.236 616 N HN 0.097 nan 8.380 nan 0.000 0.509 617 V N 1.739 121.725 119.914 0.121 0.000 2.370 617 V HA 0.400 4.520 4.120 0.001 0.000 0.283 617 V C -0.538 175.683 176.094 0.212 0.000 1.023 617 V CA -0.773 61.606 62.300 0.131 0.000 0.857 617 V CB 1.153 33.039 31.823 0.104 0.000 0.985 617 V HN 0.073 nan 8.190 nan 0.000 0.443 618 F N 6.296 126.265 119.950 0.031 0.000 2.411 618 F HA 0.644 5.172 4.527 0.002 0.000 0.352 618 F C -0.086 175.739 175.800 0.040 0.000 1.123 618 F CA -1.011 57.015 58.000 0.044 0.000 1.044 618 F CB 1.096 40.122 39.000 0.044 0.000 1.135 618 F HN 0.333 nan 8.300 nan 0.000 0.461 619 I N 7.320 127.581 120.570 -0.514 0.000 2.331 619 I HA 0.359 4.530 4.170 0.001 0.000 0.292 619 I C -0.495 175.363 176.117 -0.431 0.000 0.998 619 I CA -0.319 60.798 61.300 -0.304 0.000 1.267 619 I CB 1.108 39.075 38.000 -0.056 0.000 1.386 619 I HN 0.398 nan 8.210 nan 0.000 0.476 620 I N 5.047 125.525 120.570 -0.154 0.000 2.466 620 I HA 0.507 4.678 4.170 0.001 0.000 0.289 620 I C 0.351 176.505 176.117 0.062 0.000 1.026 620 I CA -0.457 60.794 61.300 -0.083 0.000 1.078 620 I CB 2.044 40.104 38.000 0.099 0.000 1.249 620 I HN 0.628 nan 8.210 nan 0.000 0.429 621 G N 3.898 112.690 108.800 -0.014 0.000 2.441 621 G HA2 0.841 4.801 3.960 0.001 0.000 0.334 621 G HA3 0.841 4.801 3.960 0.001 0.000 0.334 621 G C -1.292 173.660 174.900 0.087 0.000 1.161 621 G CA -0.545 44.562 45.100 0.011 0.000 0.935 621 G HN 0.767 nan 8.290 nan 0.000 0.488 622 A N -0.083 122.786 122.820 0.081 0.000 2.486 622 A HA 0.893 5.213 4.320 0.001 0.000 0.300 622 A C -0.495 177.185 177.584 0.160 0.000 1.048 622 A CA -0.399 51.784 52.037 0.244 0.000 0.696 622 A CB 2.165 21.404 19.000 0.398 0.000 1.278 622 A HN 1.498 nan 8.150 nan 0.000 0.405 623 T N -0.003 114.686 114.554 0.225 0.000 2.942 623 T HA 0.402 4.752 4.350 0.001 0.000 0.327 623 T C -0.556 174.304 174.700 0.266 0.000 1.360 623 T CA -0.071 62.136 62.100 0.179 0.000 1.055 623 T CB 0.858 69.791 68.868 0.110 0.000 1.261 623 T HN 0.927 nan 8.240 nan 0.000 0.485 624 N N 2.317 121.165 118.700 0.247 0.000 2.275 624 N HA 0.181 4.921 4.740 0.001 0.000 0.236 624 N C -0.128 175.606 175.510 0.374 0.000 1.154 624 N CA -0.758 52.531 53.050 0.398 0.000 0.866 624 N CB 0.485 39.178 38.487 0.343 0.000 1.093 624 N HN 0.223 nan 8.380 nan 0.000 0.515 625 R N 1.168 121.764 120.500 0.161 0.000 2.655 625 R HA 0.222 4.563 4.340 0.001 0.000 0.261 625 R C -2.124 174.059 176.300 -0.194 0.000 1.624 625 R CA -0.990 55.085 56.100 -0.042 0.000 1.655 625 R CB 1.194 31.467 30.300 -0.045 0.000 1.356 625 R HN 0.175 nan 8.270 nan 0.000 0.684 626 P HA -0.161 nan 4.420 nan 0.000 0.219 626 P C 0.788 177.799 177.300 -0.481 0.000 1.150 626 P CA 1.130 64.051 63.100 -0.297 0.000 0.814 626 P CB 0.228 31.755 31.700 -0.288 0.000 0.787 627 D N 1.513 121.395 120.400 -0.864 0.000 2.203 627 D HA -0.209 4.432 4.640 0.001 0.000 0.199 627 D C 1.758 177.845 176.300 -0.354 0.000 0.997 627 D CA 1.431 55.032 54.000 -0.665 0.000 0.863 627 D CB -1.097 39.224 40.800 -0.798 0.000 0.928 627 D HN 0.371 nan 8.370 nan 0.000 0.458 628 I N -2.867 117.525 120.570 -0.297 0.000 3.968 628 I HA 0.142 4.312 4.170 0.001 0.000 0.328 628 I C 0.364 176.377 176.117 -0.173 0.000 1.290 628 I CA -0.683 60.498 61.300 -0.199 0.000 1.163 628 I CB 0.026 37.927 38.000 -0.164 0.000 1.024 628 I HN -0.289 nan 8.210 nan 0.000 0.413 629 I N 3.472 123.936 120.570 -0.177 0.000 2.845 629 I HA -0.086 4.085 4.170 0.001 0.000 0.296 629 I C 0.503 176.536 176.117 -0.139 0.000 1.216 629 I CA 0.303 61.514 61.300 -0.148 0.000 1.438 629 I CB -0.510 37.408 38.000 -0.136 0.000 1.342 629 I HN 0.228 nan 8.210 nan 0.000 0.577 630 D N 9.183 129.506 120.400 -0.129 0.000 2.401 630 D HA 0.066 4.707 4.640 0.001 0.000 0.254 630 D C -1.678 174.561 176.300 -0.102 0.000 1.192 630 D CA -1.620 52.313 54.000 -0.112 0.000 0.885 630 D CB 1.184 41.919 40.800 -0.109 0.000 1.147 630 D HN 0.212 nan 8.370 nan 0.000 0.478 631 P HA -0.152 nan 4.420 nan 0.000 0.217 631 P C 0.973 178.231 177.300 -0.070 0.000 1.148 631 P CA 1.717 64.768 63.100 -0.082 0.000 0.828 631 P CB 0.076 31.733 31.700 -0.071 0.000 0.783 632 A N -0.757 122.021 122.820 -0.070 0.000 2.032 632 A HA -0.205 4.116 4.320 0.001 0.000 0.221 632 A C 2.063 179.607 177.584 -0.067 0.000 1.165 632 A CA 1.416 53.415 52.037 -0.064 0.000 0.645 632 A CB -1.652 17.308 19.000 -0.066 0.000 0.807 632 A HN 0.187 nan 8.150 nan 0.000 0.453 633 I N -0.578 119.946 120.570 -0.077 0.000 2.493 633 I HA -0.219 3.952 4.170 0.001 0.000 0.254 633 I C 1.812 177.894 176.117 -0.059 0.000 1.160 633 I CA 0.925 62.179 61.300 -0.078 0.000 1.445 633 I CB -0.145 37.801 38.000 -0.090 0.000 1.086 633 I HN 0.289 nan 8.210 nan 0.000 0.433 634 L N -0.422 120.769 121.223 -0.054 0.000 2.529 634 L HA 0.109 4.450 4.340 0.001 0.000 0.223 634 L C 1.136 177.991 176.870 -0.025 0.000 1.113 634 L CA -0.026 54.791 54.840 -0.037 0.000 0.861 634 L CB -0.452 41.581 42.059 -0.044 0.000 1.012 634 L HN 0.050 nan 8.230 nan 0.000 0.461 635 R N 1.167 121.649 120.500 -0.030 0.000 2.758 635 R HA 0.030 4.370 4.340 0.001 0.000 0.263 635 R C -2.079 174.215 176.300 -0.010 0.000 1.010 635 R CA -1.473 54.615 56.100 -0.020 0.000 1.114 635 R CB -0.522 29.763 30.300 -0.026 0.000 0.985 635 R HN -0.139 nan 8.270 nan 0.000 0.439 636 P HA -0.126 nan 4.420 nan 0.000 0.263 636 P C 0.458 177.763 177.300 0.008 0.000 1.168 636 P CA 1.310 64.416 63.100 0.011 0.000 0.759 636 P CB 0.390 32.098 31.700 0.013 0.000 0.782 637 G N 1.684 110.496 108.800 0.020 0.000 2.159 637 G HA2 -0.264 3.696 3.960 0.001 0.000 0.256 637 G HA3 -0.264 3.696 3.960 0.001 0.000 0.256 637 G C 0.514 175.417 174.900 0.006 0.000 0.977 637 G CA 0.165 45.276 45.100 0.019 0.000 0.652 637 G HN 0.572 nan 8.290 nan 0.000 0.531 638 R N -1.304 119.195 120.500 -0.002 0.000 2.720 638 R HA 0.580 4.921 4.340 0.001 0.000 0.100 638 R C 0.293 176.578 176.300 -0.025 0.000 1.008 638 R CA -0.700 55.388 56.100 -0.020 0.000 0.823 638 R CB -0.042 30.237 30.300 -0.036 0.000 0.714 638 R HN 0.123 nan 8.270 nan 0.000 0.365 639 L N 3.276 124.477 121.223 -0.036 0.000 2.389 639 L HA 0.185 4.525 4.340 0.001 0.000 0.265 639 L C 0.180 177.046 176.870 -0.008 0.000 1.167 639 L CA -0.084 54.731 54.840 -0.041 0.000 1.045 639 L CB 0.306 42.333 42.059 -0.054 0.000 1.351 639 L HN 0.470 nan 8.230 nan 0.000 0.419 640 D N 0.416 120.825 120.400 0.016 0.000 2.162 640 D HA -0.065 4.575 4.640 0.001 0.000 0.203 640 D C 0.563 176.898 176.300 0.059 0.000 0.967 640 D CA 1.025 55.047 54.000 0.037 0.000 0.840 640 D CB 0.479 41.311 40.800 0.053 0.000 0.972 640 D HN 0.505 nan 8.370 nan 0.000 0.482 641 Q N 1.656 121.501 119.800 0.075 0.000 2.389 641 Q HA 0.189 4.530 4.340 0.001 0.000 0.244 641 Q C 0.117 176.194 176.000 0.128 0.000 1.056 641 Q CA -0.152 55.716 55.803 0.109 0.000 0.908 641 Q CB 1.229 30.048 28.738 0.134 0.000 1.273 641 Q HN 0.153 nan 8.270 nan 0.000 0.471 642 L N 3.868 125.187 121.223 0.160 0.000 2.416 642 L HA 0.341 4.682 4.340 0.001 0.000 0.272 642 L C 0.351 177.438 176.870 0.361 0.000 1.161 642 L CA 0.313 55.316 54.840 0.271 0.000 0.845 642 L CB 0.165 42.367 42.059 0.238 0.000 1.119 642 L HN 0.563 nan 8.230 nan 0.000 0.464 643 I N 3.866 124.717 120.570 0.469 0.000 2.534 643 I HA 0.162 4.333 4.170 0.001 0.000 0.288 643 I C -0.989 175.215 176.117 0.146 0.000 1.077 643 I CA -0.813 60.712 61.300 0.376 0.000 1.051 643 I CB 2.355 40.631 38.000 0.460 0.000 1.234 643 I HN 0.352 nan 8.210 nan 0.000 0.425 644 Y N 7.697 127.852 120.300 -0.242 0.000 2.365 644 Y HA 0.495 5.046 4.550 0.001 0.000 0.340 644 Y C -0.690 174.989 175.900 -0.368 0.000 1.016 644 Y CA -0.806 56.859 58.100 -0.726 0.000 1.196 644 Y CB 0.713 38.920 38.460 -0.422 0.000 1.167 644 Y HN 0.360 nan 8.280 nan 0.000 0.509 645 I N 10.404 130.596 120.570 -0.630 0.000 2.337 645 I HA 0.326 4.497 4.170 0.001 0.000 0.285 645 I C -2.179 173.423 176.117 -0.857 0.000 1.041 645 I CA -2.570 58.362 61.300 -0.613 0.000 1.199 645 I CB 0.862 38.603 38.000 -0.431 0.000 1.370 645 I HN 0.484 nan 8.210 nan 0.000 0.470 646 P HA 0.265 nan 4.420 nan 0.000 0.280 646 P C -0.244 176.798 177.300 -0.430 0.000 1.272 646 P CA -0.717 61.815 63.100 -0.945 0.000 0.819 646 P CB 1.021 32.294 31.700 -0.712 0.000 1.122 647 L N 1.854 122.920 121.223 -0.262 0.000 2.529 647 L HA 0.096 4.436 4.340 0.001 0.000 0.287 647 L C -1.526 175.276 176.870 -0.114 0.000 1.241 647 L CA -0.656 54.098 54.840 -0.145 0.000 0.857 647 L CB -0.942 41.079 42.059 -0.063 0.000 1.113 647 L HN 0.359 nan 8.230 nan 0.000 0.504 648 P HA 0.091 nan 4.420 nan 0.000 0.271 648 P C -1.240 176.039 177.300 -0.035 0.000 1.216 648 P CA -0.547 62.517 63.100 -0.060 0.000 0.771 648 P CB 0.626 32.305 31.700 -0.034 0.000 0.864 649 D N 0.781 121.157 120.400 -0.040 0.000 2.478 649 D HA 0.037 4.678 4.640 0.001 0.000 0.269 649 D C 1.098 177.380 176.300 -0.031 0.000 1.232 649 D CA -0.392 53.591 54.000 -0.028 0.000 1.059 649 D CB 0.295 41.079 40.800 -0.027 0.000 1.104 649 D HN 0.123 nan 8.370 nan 0.000 0.566 650 E N -0.090 120.090 120.200 -0.033 0.000 2.110 650 E HA -0.317 4.033 4.350 0.001 0.000 0.225 650 E C 1.791 178.364 176.600 -0.044 0.000 1.063 650 E CA 2.350 58.723 56.400 -0.044 0.000 0.906 650 E CB -0.300 29.377 29.700 -0.039 0.000 0.795 650 E HN 0.509 nan 8.360 nan 0.000 0.479 651 K N 0.042 120.421 120.400 -0.036 0.000 2.025 651 K HA -0.010 4.311 4.320 0.001 0.000 0.207 651 K C 2.440 179.020 176.600 -0.034 0.000 1.049 651 K CA 1.327 57.594 56.287 -0.033 0.000 0.933 651 K CB -0.210 32.272 32.500 -0.029 0.000 0.714 651 K HN -0.039 nan 8.250 nan 0.000 0.438 652 S N 1.141 116.820 115.700 -0.035 0.000 2.370 652 S HA -0.152 4.319 4.470 0.001 0.000 0.226 652 S C 1.862 176.444 174.600 -0.030 0.000 1.033 652 S CA 1.260 59.438 58.200 -0.036 0.000 1.011 652 S CB -0.224 62.950 63.200 -0.044 0.000 0.852 652 S HN 0.273 nan 8.310 nan 0.000 0.457 653 R N 0.482 120.963 120.500 -0.032 0.000 2.103 653 R HA -0.105 4.236 4.340 0.001 0.000 0.242 653 R C 2.221 178.502 176.300 -0.032 0.000 1.142 653 R CA 1.476 57.558 56.100 -0.029 0.000 0.960 653 R CB -0.830 29.441 30.300 -0.048 0.000 0.858 653 R HN 0.297 nan 8.270 nan 0.000 0.439 654 V N 1.070 120.961 119.914 -0.038 0.000 2.255 654 V HA -0.286 3.834 4.120 0.001 0.000 0.247 654 V C 2.546 178.627 176.094 -0.022 0.000 1.051 654 V CA 2.048 64.327 62.300 -0.035 0.000 1.018 654 V CB -0.928 30.875 31.823 -0.034 0.000 0.641 654 V HN 0.423 nan 8.190 nan 0.000 0.445 655 A N -0.011 122.797 122.820 -0.020 0.000 1.892 655 A HA -0.232 4.089 4.320 0.001 0.000 0.218 655 A C 2.207 179.789 177.584 -0.004 0.000 1.188 655 A CA 2.269 54.299 52.037 -0.012 0.000 0.631 655 A CB -0.686 18.305 19.000 -0.015 0.000 0.822 655 A HN 0.516 nan 8.150 nan 0.000 0.447 656 I N -0.522 120.045 120.570 -0.005 0.000 2.208 656 I HA -0.291 3.880 4.170 0.001 0.000 0.245 656 I C 2.428 178.555 176.117 0.017 0.000 1.097 656 I CA 1.244 62.546 61.300 0.004 0.000 1.363 656 I CB -0.327 37.676 38.000 0.004 0.000 1.051 656 I HN 0.328 nan 8.210 nan 0.000 0.413 657 L N 0.273 121.505 121.223 0.015 0.000 2.027 657 L HA -0.205 4.136 4.340 0.001 0.000 0.206 657 L C 2.635 179.523 176.870 0.031 0.000 1.074 657 L CA 1.434 56.293 54.840 0.031 0.000 0.745 657 L CB -0.523 41.540 42.059 0.007 0.000 0.898 657 L HN 0.159 nan 8.230 nan 0.000 0.433 658 K N 0.078 120.485 120.400 0.011 0.000 2.032 658 K HA -0.183 4.138 4.320 0.001 0.000 0.209 658 K C 2.219 178.831 176.600 0.020 0.000 1.048 658 K CA 1.505 57.800 56.287 0.012 0.000 0.927 658 K CB -0.346 32.155 32.500 0.002 0.000 0.712 658 K HN 0.283 nan 8.250 nan 0.000 0.441 659 A N 1.970 124.800 122.820 0.016 0.000 1.908 659 A HA -0.212 4.109 4.320 0.001 0.000 0.218 659 A C 1.840 179.435 177.584 0.018 0.000 1.181 659 A CA 1.905 53.952 52.037 0.016 0.000 0.627 659 A CB -0.583 18.424 19.000 0.012 0.000 0.818 659 A HN 0.256 nan 8.150 nan 0.000 0.445 660 N N -0.792 117.924 118.700 0.026 0.000 2.453 660 N HA 0.040 4.780 4.740 0.001 0.000 0.183 660 N C 1.074 176.611 175.510 0.044 0.000 1.041 660 N CA 0.801 53.871 53.050 0.033 0.000 0.900 660 N CB -0.121 38.395 38.487 0.048 0.000 0.961 660 N HN 0.506 nan 8.380 nan 0.000 0.443 661 L N -1.056 120.198 121.223 0.052 0.000 2.766 661 L HA 0.282 4.622 4.340 0.001 0.000 0.242 661 L C 1.724 178.619 176.870 0.042 0.000 1.136 661 L CA -0.133 54.746 54.840 0.064 0.000 0.933 661 L CB 0.256 42.377 42.059 0.104 0.000 1.241 661 L HN -0.055 nan 8.230 nan 0.000 0.522 662 R N 1.206 121.723 120.500 0.028 0.000 2.140 662 R HA -0.184 4.157 4.340 0.001 0.000 0.250 662 R C 0.805 177.114 176.300 0.016 0.000 1.150 662 R CA 1.494 57.605 56.100 0.019 0.000 0.966 662 R CB -0.083 30.224 30.300 0.012 0.000 0.869 662 R HN 0.250 nan 8.270 nan 0.000 0.445 663 K N 0.342 120.749 120.400 0.013 0.000 2.969 663 K HA 0.201 4.522 4.320 0.001 0.000 0.222 663 K C -0.823 175.784 176.600 0.011 0.000 1.172 663 K CA -0.100 56.191 56.287 0.007 0.000 1.192 663 K CB 1.198 33.697 32.500 -0.002 0.000 1.111 663 K HN -0.024 nan 8.250 nan 0.000 0.457 664 S N 1.266 116.979 115.700 0.022 0.000 2.546 664 S HA 0.340 4.810 4.470 0.001 0.000 0.274 664 S C -2.766 171.857 174.600 0.039 0.000 1.121 664 S CA -1.220 56.997 58.200 0.029 0.000 0.887 664 S CB 1.979 65.204 63.200 0.041 0.000 1.094 664 S HN 0.070 nan 8.310 nan 0.000 0.474 665 P HA 0.188 nan 4.420 nan 0.000 0.238 665 P C -0.312 177.032 177.300 0.072 0.000 1.794 665 P CA -0.413 62.714 63.100 0.044 0.000 1.088 665 P CB -0.619 31.101 31.700 0.033 0.000 1.923 666 V N -0.102 119.863 119.914 0.084 0.000 2.479 666 V HA 0.512 4.633 4.120 0.001 0.000 0.281 666 V C 0.711 176.859 176.094 0.090 0.000 1.031 666 V CA -1.444 60.928 62.300 0.120 0.000 1.038 666 V CB -0.280 31.604 31.823 0.102 0.000 0.981 666 V HN 0.452 nan 8.190 nan 0.000 0.478 667 A N 4.414 127.303 122.820 0.115 0.000 2.531 667 A HA 0.220 4.540 4.320 0.001 0.000 0.236 667 A C 1.313 178.921 177.584 0.040 0.000 1.062 667 A CA 0.198 52.281 52.037 0.077 0.000 0.760 667 A CB -0.044 19.012 19.000 0.093 0.000 0.995 667 A HN 1.009 nan 8.150 nan 0.000 0.501 668 K N 1.057 121.470 120.400 0.022 0.000 2.057 668 K HA -0.181 4.139 4.320 0.001 0.000 0.207 668 K C 1.416 178.008 176.600 -0.012 0.000 1.049 668 K CA 1.728 58.017 56.287 0.003 0.000 0.931 668 K CB -0.162 32.339 32.500 0.001 0.000 0.714 668 K HN 0.914 nan 8.250 nan 0.000 0.440 669 D N 1.385 121.777 120.400 -0.013 0.000 2.117 669 D HA -0.120 4.520 4.640 0.001 0.000 0.197 669 D C 0.616 176.885 176.300 -0.053 0.000 0.987 669 D CA 0.570 54.551 54.000 -0.031 0.000 0.829 669 D CB -0.724 40.059 40.800 -0.029 0.000 0.961 669 D HN -0.099 nan 8.370 nan 0.000 0.460 670 V N 2.229 122.113 119.914 -0.051 0.000 2.621 670 V HA -0.113 4.008 4.120 0.001 0.000 0.300 670 V C 0.267 176.270 176.094 -0.151 0.000 1.031 670 V CA 0.560 62.791 62.300 -0.115 0.000 1.210 670 V CB -0.101 31.636 31.823 -0.144 0.000 0.864 670 V HN 0.197 nan 8.190 nan 0.000 0.477 671 D N 5.117 125.429 120.400 -0.147 0.000 2.412 671 D HA 0.287 4.928 4.640 0.001 0.000 0.224 671 D C 0.734 176.989 176.300 -0.074 0.000 1.093 671 D CA -0.265 53.681 54.000 -0.090 0.000 0.850 671 D CB 1.164 41.922 40.800 -0.069 0.000 1.046 671 D HN 0.400 nan 8.370 nan 0.000 0.507 672 L N 2.704 123.865 121.223 -0.104 0.000 2.131 672 L HA -0.033 4.308 4.340 0.001 0.000 0.206 672 L C 1.806 178.650 176.870 -0.043 0.000 1.087 672 L CA 0.561 55.335 54.840 -0.110 0.000 0.767 672 L CB -0.140 41.850 42.059 -0.114 0.000 0.917 672 L HN 0.299 nan 8.230 nan 0.000 0.441 673 E N 0.059 120.252 120.200 -0.012 0.000 2.219 673 E HA -0.245 4.106 4.350 0.001 0.000 0.198 673 E C 1.734 178.350 176.600 0.026 0.000 0.998 673 E CA 1.309 57.709 56.400 0.000 0.000 0.818 673 E CB -0.278 29.428 29.700 0.011 0.000 0.741 673 E HN 0.404 nan 8.360 nan 0.000 0.477 674 F N 0.047 119.942 119.950 -0.092 0.000 2.147 674 F HA 0.050 4.578 4.527 0.001 0.000 0.291 674 F C 1.856 177.594 175.800 -0.103 0.000 1.093 674 F CA 0.748 58.696 58.000 -0.087 0.000 1.263 674 F CB -0.233 38.717 39.000 -0.083 0.000 1.036 674 F HN -0.053 nan 8.300 nan 0.000 0.481 675 L N 0.216 121.420 121.223 -0.032 0.000 2.089 675 L HA -0.311 4.030 4.340 0.001 0.000 0.213 675 L C 2.649 179.365 176.870 -0.257 0.000 1.079 675 L CA 1.449 56.194 54.840 -0.158 0.000 0.758 675 L CB -0.854 41.146 42.059 -0.099 0.000 0.891 675 L HN 0.343 nan 8.230 nan 0.000 0.433 676 A N -0.688 122.017 122.820 -0.191 0.000 1.933 676 A HA -0.200 4.121 4.320 0.001 0.000 0.218 676 A C 2.172 179.619 177.584 -0.228 0.000 1.175 676 A CA 1.428 53.358 52.037 -0.179 0.000 0.628 676 A CB -0.271 18.663 19.000 -0.110 0.000 0.814 676 A HN 0.229 nan 8.150 nan 0.000 0.444 677 K N -0.844 119.383 120.400 -0.288 0.000 2.211 677 K HA 0.043 4.364 4.320 0.001 0.000 0.203 677 K C 1.544 177.920 176.600 -0.375 0.000 1.050 677 K CA 0.753 56.855 56.287 -0.308 0.000 0.945 677 K CB -0.339 31.963 32.500 -0.331 0.000 0.732 677 K HN 0.386 nan 8.250 nan 0.000 0.451 678 M N 0.845 120.149 119.600 -0.494 0.000 2.562 678 M HA -0.017 4.463 4.480 0.001 0.000 0.257 678 M C 0.336 176.396 176.300 -0.400 0.000 1.099 678 M CA 0.616 55.646 55.300 -0.450 0.000 1.099 678 M CB -0.673 31.641 32.600 -0.476 0.000 1.427 678 M HN 0.006 nan 8.290 nan 0.000 0.489 679 T N -2.178 112.111 114.554 -0.441 0.000 2.824 679 T HA 0.558 4.908 4.350 0.001 0.000 0.282 679 T C 0.453 175.056 174.700 -0.162 0.000 0.993 679 T CA -0.834 60.872 62.100 -0.657 0.000 0.967 679 T CB 2.512 70.766 68.868 -1.023 0.000 0.960 679 T HN -0.009 nan 8.240 nan 0.000 0.441 680 N N 2.088 120.904 118.700 0.193 0.000 3.189 680 N HA 0.236 4.976 4.740 0.001 0.000 0.204 680 N C 1.986 177.648 175.510 0.254 0.000 1.231 680 N CA 0.502 53.669 53.050 0.195 0.000 1.130 680 N CB -0.402 38.148 38.487 0.104 0.000 1.393 680 N HN 0.818 nan 8.380 nan 0.000 0.540 681 G N 0.848 109.770 108.800 0.203 0.000 2.894 681 G HA2 -0.069 3.892 3.960 0.001 0.000 0.203 681 G HA3 -0.069 3.892 3.960 0.001 0.000 0.203 681 G C -0.206 174.706 174.900 0.021 0.000 1.173 681 G CA 0.025 45.174 45.100 0.081 0.000 0.854 681 G HN 0.103 nan 8.290 nan 0.000 0.510 682 F N 2.094 122.038 119.950 -0.011 0.000 2.471 682 F HA 0.291 4.819 4.527 0.002 0.000 0.365 682 F C 1.308 177.094 175.800 -0.023 0.000 1.095 682 F CA -0.606 57.388 58.000 -0.010 0.000 1.174 682 F CB 0.867 39.861 39.000 -0.011 0.000 1.105 682 F HN 0.070 nan 8.300 nan 0.000 0.535 683 S N 1.906 117.631 115.700 0.041 0.000 2.646 683 S HA 0.488 4.959 4.470 0.001 0.000 0.276 683 S C 1.366 175.995 174.600 0.049 0.000 1.222 683 S CA -0.419 57.789 58.200 0.012 0.000 1.014 683 S CB 1.489 64.664 63.200 -0.041 0.000 0.991 683 S HN 0.783 nan 8.310 nan 0.000 0.533 684 G N 1.315 110.124 108.800 0.016 0.000 2.556 684 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 684 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 684 G C 1.577 176.500 174.900 0.038 0.000 1.156 684 G CA 1.262 46.375 45.100 0.023 0.000 0.766 684 G HN 1.224 nan 8.290 nan 0.000 0.583 685 A N 1.254 124.084 122.820 0.016 0.000 1.869 685 A HA -0.184 4.136 4.320 0.001 0.000 0.218 685 A C 2.107 179.714 177.584 0.037 0.000 1.203 685 A CA 2.343 54.391 52.037 0.017 0.000 0.638 685 A CB -0.725 18.276 19.000 0.001 0.000 0.831 685 A HN 0.350 nan 8.150 nan 0.000 0.450 686 D N -0.287 120.131 120.400 0.030 0.000 2.190 686 D HA -0.133 4.508 4.640 0.001 0.000 0.200 686 D C 1.897 178.328 176.300 0.219 0.000 0.992 686 D CA 1.173 55.202 54.000 0.048 0.000 0.854 686 D CB -0.282 40.432 40.800 -0.142 0.000 0.936 686 D HN 0.498 nan 8.370 nan 0.000 0.462 687 L N 0.393 121.752 121.223 0.225 0.000 2.068 687 L HA -0.095 4.246 4.340 0.001 0.000 0.204 687 L C 2.563 179.523 176.870 0.150 0.000 1.076 687 L CA 0.966 55.937 54.840 0.219 0.000 0.753 687 L CB -0.611 41.539 42.059 0.151 0.000 0.910 687 L HN -0.047 nan 8.230 nan 0.000 0.439 688 T N -0.663 113.952 114.554 0.101 0.000 2.649 688 T HA -0.311 4.039 4.350 0.001 0.000 0.268 688 T C 1.737 176.476 174.700 0.064 0.000 1.036 688 T CA 2.006 64.147 62.100 0.069 0.000 1.157 688 T CB -0.262 68.630 68.868 0.040 0.000 0.861 688 T HN 0.244 nan 8.240 nan 0.000 0.445 689 E N 0.898 121.140 120.200 0.071 0.000 2.130 689 E HA -0.116 4.235 4.350 0.001 0.000 0.196 689 E C 1.930 178.571 176.600 0.069 0.000 0.998 689 E CA 1.178 57.613 56.400 0.058 0.000 0.806 689 E CB -0.599 29.137 29.700 0.060 0.000 0.738 689 E HN 0.613 nan 8.360 nan 0.000 0.459 690 I N -0.306 120.339 120.570 0.125 0.000 2.113 690 I HA -0.377 3.794 4.170 0.001 0.000 0.238 690 I C 2.485 178.625 176.117 0.038 0.000 1.070 690 I CA 1.221 62.600 61.300 0.131 0.000 1.332 690 I CB -0.572 37.556 38.000 0.214 0.000 1.044 690 I HN 0.216 nan 8.210 nan 0.000 0.402 691 C N 0.308 119.652 119.300 0.073 0.000 2.363 691 C HA -0.272 4.188 4.460 0.001 0.000 0.274 691 C C 2.840 177.762 174.990 -0.114 0.000 1.183 691 C CA 1.154 60.161 59.018 -0.019 0.000 1.771 691 C CB -1.424 26.364 27.740 0.079 0.000 2.059 691 C HN 0.534 nan 8.230 nan 0.000 0.455 692 Q N 0.015 119.782 119.800 -0.054 0.000 2.077 692 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 692 Q C 2.512 178.443 176.000 -0.116 0.000 0.989 692 Q CA 1.752 57.510 55.803 -0.075 0.000 0.853 692 Q CB -0.208 28.504 28.738 -0.043 0.000 0.907 692 Q HN 0.695 nan 8.270 nan 0.000 0.418 693 R N -0.089 120.346 120.500 -0.107 0.000 2.096 693 R HA -0.085 4.255 4.340 0.001 0.000 0.235 693 R C 2.258 178.449 176.300 -0.182 0.000 1.127 693 R CA 1.022 57.041 56.100 -0.135 0.000 0.968 693 R CB -0.404 29.836 30.300 -0.100 0.000 0.861 693 R HN 0.186 nan 8.270 nan 0.000 0.440 694 A N 1.309 123.972 122.820 -0.261 0.000 1.858 694 A HA -0.184 4.137 4.320 0.001 0.000 0.216 694 A C 2.465 179.818 177.584 -0.384 0.000 1.190 694 A CA 1.485 53.270 52.037 -0.419 0.000 0.617 694 A CB -0.995 17.420 19.000 -0.975 0.000 0.827 694 A HN 0.440 nan 8.150 nan 0.000 0.443 695 C N -0.615 118.499 119.300 -0.310 0.000 2.359 695 C HA -0.168 4.293 4.460 0.001 0.000 0.277 695 C C 2.699 177.552 174.990 -0.227 0.000 1.192 695 C CA 1.569 60.445 59.018 -0.237 0.000 1.759 695 C CB -1.218 26.431 27.740 -0.152 0.000 2.038 695 C HN 0.642 nan 8.230 nan 0.000 0.448 696 K N 0.079 120.370 120.400 -0.182 0.000 2.160 696 K HA -0.167 4.154 4.320 0.001 0.000 0.206 696 K C 1.792 178.287 176.600 -0.176 0.000 1.047 696 K CA 1.218 57.413 56.287 -0.154 0.000 0.930 696 K CB -0.273 32.147 32.500 -0.134 0.000 0.720 696 K HN 0.538 nan 8.250 nan 0.000 0.450 697 L N -0.221 120.867 121.223 -0.226 0.000 2.044 697 L HA -0.135 4.205 4.340 0.001 0.000 0.205 697 L C 2.533 179.178 176.870 -0.374 0.000 1.075 697 L CA 1.004 55.713 54.840 -0.219 0.000 0.747 697 L CB -0.481 41.501 42.059 -0.127 0.000 0.903 697 L HN 0.196 nan 8.230 nan 0.000 0.435 698 A N 0.411 122.816 122.820 -0.691 0.000 1.877 698 A HA -0.197 4.124 4.320 0.001 0.000 0.216 698 A C 2.177 179.610 177.584 -0.252 0.000 1.186 698 A CA 1.561 53.192 52.037 -0.678 0.000 0.620 698 A CB -0.692 17.956 19.000 -0.586 0.000 0.822 698 A HN 0.331 nan 8.150 nan 0.000 0.443 699 I N -0.764 119.690 120.570 -0.193 0.000 2.099 699 I HA -0.293 3.878 4.170 0.001 0.000 0.239 699 I C 2.730 178.798 176.117 -0.082 0.000 1.066 699 I CA 1.895 63.129 61.300 -0.111 0.000 1.324 699 I CB -0.381 37.561 38.000 -0.097 0.000 1.037 699 I HN 0.393 nan 8.210 nan 0.000 0.401 700 R N 0.897 121.344 120.500 -0.087 0.000 2.127 700 R HA -0.220 4.120 4.340 0.001 0.000 0.238 700 R C 2.120 178.403 176.300 -0.028 0.000 1.134 700 R CA 1.615 57.682 56.100 -0.054 0.000 0.975 700 R CB -0.234 30.033 30.300 -0.055 0.000 0.865 700 R HN 0.367 nan 8.270 nan 0.000 0.447 701 E N 0.121 120.304 120.200 -0.028 0.000 2.208 701 E HA -0.108 4.243 4.350 0.001 0.000 0.193 701 E C 1.756 178.372 176.600 0.026 0.000 0.988 701 E CA 1.072 57.493 56.400 0.034 0.000 0.828 701 E CB 0.095 29.880 29.700 0.141 0.000 0.763 701 E HN 0.348 nan 8.360 nan 0.000 0.478 702 S N 0.686 116.383 115.700 -0.005 0.000 2.325 702 S HA -0.072 4.399 4.470 0.001 0.000 0.213 702 S C 2.153 176.751 174.600 -0.004 0.000 1.031 702 S CA 0.818 59.018 58.200 -0.001 0.000 0.984 702 S CB -0.419 62.771 63.200 -0.017 0.000 0.939 702 S HN 0.226 nan 8.310 nan 0.000 0.438 703 I N 1.812 122.374 120.570 -0.014 0.000 2.381 703 I HA -0.233 3.937 4.170 0.001 0.000 0.255 703 I C 2.730 178.844 176.117 -0.005 0.000 1.140 703 I CA 1.821 63.114 61.300 -0.012 0.000 1.404 703 I CB -0.497 37.492 38.000 -0.018 0.000 1.075 703 I HN 0.568 nan 8.210 nan 0.000 0.433 704 E N 0.940 121.138 120.200 -0.002 0.000 2.023 704 E HA -0.276 4.075 4.350 0.001 0.000 0.196 704 E C 2.349 178.953 176.600 0.007 0.000 1.003 704 E CA 2.100 58.502 56.400 0.004 0.000 0.809 704 E CB -0.020 29.686 29.700 0.010 0.000 0.755 704 E HN 0.544 nan 8.360 nan 0.000 0.449 705 S N 0.342 116.049 115.700 0.010 0.000 2.370 705 S HA -0.244 4.226 4.470 0.001 0.000 0.226 705 S C 1.724 176.328 174.600 0.007 0.000 1.033 705 S CA 1.560 59.767 58.200 0.011 0.000 1.011 705 S CB -0.464 62.745 63.200 0.015 0.000 0.852 705 S HN 0.340 nan 8.310 nan 0.000 0.457 706 E N 1.310 121.513 120.200 0.004 0.000 2.007 706 E HA -0.007 4.344 4.350 0.001 0.000 0.194 706 E C 0.971 177.572 176.600 0.002 0.000 0.999 706 E CA 0.925 57.327 56.400 0.002 0.000 0.811 706 E CB -0.346 29.354 29.700 0.000 0.000 0.762 706 E HN 0.469 nan 8.360 nan 0.000 0.450 729 P HA 0.788 nan 4.420 nan 0.000 0.270 729 P C -1.030 176.290 177.300 0.033 0.000 1.551 729 P CA 0.331 63.446 63.100 0.025 0.000 1.049 729 P CB 1.117 32.822 31.700 0.007 0.000 1.397 730 E N 2.399 122.634 120.200 0.058 0.000 2.287 730 E HA 0.283 4.634 4.350 0.001 0.000 0.274 730 E C -0.623 176.050 176.600 0.121 0.000 0.896 730 E CA -0.583 55.860 56.400 0.072 0.000 0.788 730 E CB 1.388 31.128 29.700 0.067 0.000 1.244 730 E HN 0.267 nan 8.360 nan 0.000 0.408 731 I N 4.302 124.940 120.570 0.114 0.000 2.578 731 I HA 0.089 4.259 4.170 0.001 0.000 0.286 731 I C 0.162 176.462 176.117 0.306 0.000 1.126 731 I CA 0.498 61.898 61.300 0.167 0.000 1.380 731 I CB -0.506 37.518 38.000 0.040 0.000 1.408 731 I HN 0.608 nan 8.210 nan 0.000 0.532 732 R N 5.787 126.539 120.500 0.421 0.000 2.923 732 R HA 0.516 4.857 4.340 0.001 0.000 0.252 732 R C 1.083 177.530 176.300 0.245 0.000 1.130 732 R CA -0.839 55.411 56.100 0.250 0.000 1.043 732 R CB 0.994 31.348 30.300 0.090 0.000 1.205 732 R HN 0.502 nan 8.270 nan 0.000 0.495 733 R N 0.583 121.169 120.500 0.142 0.000 2.168 733 R HA -0.269 4.071 4.340 0.001 0.000 0.242 733 R C 1.257 177.635 176.300 0.130 0.000 1.123 733 R CA 2.921 59.094 56.100 0.123 0.000 0.928 733 R CB -0.784 29.529 30.300 0.021 0.000 0.873 733 R HN 0.914 nan 8.270 nan 0.000 0.434 734 D N -1.365 119.029 120.400 -0.011 0.000 2.263 734 D HA -0.183 4.458 4.640 0.001 0.000 0.208 734 D C 1.544 177.842 176.300 -0.003 0.000 0.971 734 D CA 1.504 55.482 54.000 -0.037 0.000 0.867 734 D CB -0.582 40.143 40.800 -0.125 0.000 0.929 734 D HN 0.618 nan 8.370 nan 0.000 0.492 735 H N -0.500 118.618 119.070 0.081 0.000 2.307 735 H HA 0.012 4.569 4.556 0.001 0.000 0.303 735 H C 1.776 177.097 175.328 -0.011 0.000 1.073 735 H CA 1.075 57.123 56.048 0.001 0.000 1.338 735 H CB -0.187 29.527 29.762 -0.079 0.000 1.389 735 H HN 0.024 nan 8.280 nan 0.000 0.503 736 F N 1.504 121.556 119.950 0.169 0.000 2.134 736 F HA -0.179 4.348 4.527 0.001 0.000 0.299 736 F C 2.353 178.218 175.800 0.109 0.000 1.097 736 F CA 1.362 59.434 58.000 0.119 0.000 1.264 736 F CB -0.200 38.855 39.000 0.092 0.000 1.001 736 F HN 0.216 nan 8.300 nan 0.000 0.479 737 E N -0.219 120.154 120.200 0.289 0.000 2.033 737 E HA -0.271 4.080 4.350 0.001 0.000 0.199 737 E C 2.173 178.875 176.600 0.169 0.000 1.011 737 E CA 1.477 57.989 56.400 0.187 0.000 0.815 737 E CB -0.408 29.362 29.700 0.117 0.000 0.755 737 E HN 0.382 nan 8.360 nan 0.000 0.451 738 E N 0.209 120.504 120.200 0.158 0.000 2.268 738 E HA -0.130 4.221 4.350 0.001 0.000 0.195 738 E C 1.914 178.660 176.600 0.243 0.000 0.995 738 E CA 0.678 57.185 56.400 0.179 0.000 0.836 738 E CB 0.066 29.862 29.700 0.160 0.000 0.763 738 E HN 0.203 nan 8.360 nan 0.000 0.491 739 A N 0.704 123.637 122.820 0.189 0.000 1.930 739 A HA -0.126 4.195 4.320 0.001 0.000 0.217 739 A C 2.057 179.797 177.584 0.260 0.000 1.175 739 A CA 0.898 53.040 52.037 0.175 0.000 0.627 739 A CB -0.268 18.755 19.000 0.038 0.000 0.815 739 A HN 0.170 nan 8.150 nan 0.000 0.443 740 M N -0.273 119.466 119.600 0.231 0.000 2.358 740 M HA -0.049 4.432 4.480 0.001 0.000 0.264 740 M C 1.701 178.104 176.300 0.172 0.000 1.064 740 M CA 0.951 56.371 55.300 0.201 0.000 1.093 740 M CB -1.099 31.600 32.600 0.165 0.000 1.401 740 M HN 0.300 nan 8.290 nan 0.000 0.440 741 R N -0.740 119.858 120.500 0.164 0.000 2.328 741 R HA -0.062 4.279 4.340 0.001 0.000 0.207 741 R C 0.286 176.431 176.300 -0.258 0.000 1.056 741 R CA 0.788 56.858 56.100 -0.050 0.000 1.016 741 R CB -0.316 29.912 30.300 -0.121 0.000 0.872 741 R HN 0.326 nan 8.270 nan 0.000 0.471 742 F N -0.627 119.368 119.950 0.075 0.000 2.835 742 F HA 0.372 4.900 4.527 0.001 0.000 0.342 742 F C 0.403 176.259 175.800 0.094 0.000 1.202 742 F CA -0.803 57.238 58.000 0.068 0.000 1.240 742 F CB 0.315 39.344 39.000 0.048 0.000 1.005 742 F HN -0.218 nan 8.300 nan 0.000 0.507 743 A N 1.370 124.350 122.820 0.267 0.000 2.362 743 A HA 0.637 4.957 4.320 0.001 0.000 0.276 743 A C 0.526 178.245 177.584 0.225 0.000 1.153 743 A CA -0.309 51.923 52.037 0.325 0.000 0.813 743 A CB 0.516 19.786 19.000 0.450 0.000 1.081 743 A HN 0.235 nan 8.150 nan 0.000 0.507 744 R N 1.134 121.674 120.500 0.067 0.000 2.810 744 R HA 0.576 4.916 4.340 0.001 0.000 0.245 744 R C -0.592 175.415 176.300 -0.489 0.000 1.168 744 R CA -0.676 55.364 56.100 -0.100 0.000 1.096 744 R CB 1.204 31.466 30.300 -0.063 0.000 1.259 744 R HN 0.814 nan 8.270 nan 0.000 0.518 745 R N -0.164 120.085 120.500 -0.419 0.000 2.451 745 R HA 0.173 4.514 4.340 0.001 0.000 0.307 745 R C 1.129 177.265 176.300 -0.273 0.000 0.965 745 R CA -0.238 55.523 56.100 -0.565 0.000 0.865 745 R CB 1.790 31.855 30.300 -0.391 0.000 1.174 745 R HN 0.785 nan 8.270 nan 0.000 0.455 746 S N 1.207 116.766 115.700 -0.235 0.000 2.368 746 S HA -0.055 4.415 4.470 0.001 0.000 0.224 746 S C 1.001 175.568 174.600 -0.055 0.000 1.029 746 S CA 0.395 58.532 58.200 -0.106 0.000 0.988 746 S CB -0.051 63.108 63.200 -0.070 0.000 0.838 746 S HN 0.289 nan 8.310 nan 0.000 0.462 747 V N 3.161 123.041 119.914 -0.057 0.000 2.432 747 V HA 0.593 4.714 4.120 0.001 0.000 0.275 747 V C 0.467 176.565 176.094 0.007 0.000 1.043 747 V CA -0.623 61.683 62.300 0.010 0.000 0.925 747 V CB 0.896 32.735 31.823 0.027 0.000 0.985 747 V HN 0.551 nan 8.190 nan 0.000 0.466 748 S N 1.685 117.405 115.700 0.033 0.000 2.616 748 S HA 0.241 4.712 4.470 0.001 0.000 0.277 748 S C 0.818 175.444 174.600 0.043 0.000 1.234 748 S CA -0.148 58.068 58.200 0.026 0.000 1.028 748 S CB 1.344 64.556 63.200 0.021 0.000 0.988 748 S HN 0.794 nan 8.310 nan 0.000 0.522 749 D N 2.559 122.978 120.400 0.032 0.000 2.133 749 D HA -0.252 4.389 4.640 0.001 0.000 0.195 749 D C 1.496 177.811 176.300 0.025 0.000 0.997 749 D CA 1.771 55.791 54.000 0.033 0.000 0.840 749 D CB -0.689 40.125 40.800 0.023 0.000 0.947 749 D HN 0.619 nan 8.370 nan 0.000 0.452 750 N N 1.358 120.065 118.700 0.011 0.000 2.018 750 N HA -0.177 4.564 4.740 0.001 0.000 0.196 750 N C 1.283 176.777 175.510 -0.026 0.000 1.043 750 N CA 1.705 54.748 53.050 -0.011 0.000 0.856 750 N CB -0.536 37.945 38.487 -0.010 0.000 1.042 750 N HN 0.293 nan 8.380 nan 0.000 0.423 751 D N 1.379 121.785 120.400 0.010 0.000 2.126 751 D HA -0.142 4.499 4.640 0.001 0.000 0.190 751 D C 2.247 178.607 176.300 0.100 0.000 1.001 751 D CA 0.868 54.885 54.000 0.028 0.000 0.841 751 D CB -0.584 40.310 40.800 0.156 0.000 0.949 751 D HN 0.331 nan 8.370 nan 0.000 0.446 752 I N 0.804 121.481 120.570 0.180 0.000 2.151 752 I HA -0.282 3.889 4.170 0.001 0.000 0.243 752 I C 2.707 178.901 176.117 0.128 0.000 1.080 752 I CA 1.188 62.632 61.300 0.239 0.000 1.339 752 I CB -0.260 37.821 38.000 0.134 0.000 1.039 752 I HN -0.078 nan 8.210 nan 0.000 0.409 753 R N 0.920 121.430 120.500 0.017 0.000 2.094 753 R HA -0.229 4.112 4.340 0.001 0.000 0.239 753 R C 2.370 178.555 176.300 -0.192 0.000 1.137 753 R CA 1.812 57.877 56.100 -0.057 0.000 0.943 753 R CB -0.360 29.904 30.300 -0.060 0.000 0.850 753 R HN 0.341 nan 8.270 nan 0.000 0.433 754 K N -0.539 119.667 120.400 -0.323 0.000 2.113 754 K HA -0.204 4.117 4.320 0.001 0.000 0.208 754 K C 1.989 177.876 176.600 -1.189 0.000 1.047 754 K CA 1.799 57.632 56.287 -0.758 0.000 0.928 754 K CB -0.220 31.824 32.500 -0.759 0.000 0.716 754 K HN 0.254 nan 8.250 nan 0.000 0.446 755 Y N 1.407 121.399 120.300 -0.515 0.000 2.224 755 Y HA -0.182 4.370 4.550 0.003 0.000 0.289 755 Y C 2.315 178.079 175.900 -0.226 0.000 1.146 755 Y CA 0.898 58.859 58.100 -0.232 0.000 1.182 755 Y CB -0.015 38.563 38.460 0.198 0.000 0.983 755 Y HN 0.065 nan 8.280 nan 0.000 0.524 756 E N 0.010 120.179 120.200 -0.051 0.000 2.110 756 E HA -0.187 4.164 4.350 0.001 0.000 0.193 756 E C 2.101 178.634 176.600 -0.112 0.000 0.988 756 E CA 1.336 57.690 56.400 -0.076 0.000 0.804 756 E CB -0.504 29.182 29.700 -0.023 0.000 0.745 756 E HN 0.559 nan 8.360 nan 0.000 0.458 757 M N 0.010 119.494 119.600 -0.193 0.000 2.067 757 M HA -0.086 4.394 4.480 0.001 0.000 0.260 757 M C 2.548 178.832 176.300 -0.027 0.000 1.069 757 M CA 1.510 56.723 55.300 -0.145 0.000 1.117 757 M CB -1.444 31.031 32.600 -0.208 0.000 1.334 757 M HN 0.035 nan 8.290 nan 0.000 0.407 758 F N 1.383 121.297 119.950 -0.060 0.000 2.065 758 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 758 F C 2.897 178.639 175.800 -0.096 0.000 1.112 758 F CA 0.830 58.778 58.000 -0.086 0.000 1.212 758 F CB -0.906 38.056 39.000 -0.063 0.000 0.975 758 F HN 0.229 nan 8.300 nan 0.000 0.476 759 A N -0.513 122.361 122.820 0.089 0.000 2.024 759 A HA -0.249 4.072 4.320 0.001 0.000 0.220 759 A C 2.131 179.705 177.584 -0.017 0.000 1.164 759 A CA 1.747 53.765 52.037 -0.031 0.000 0.643 759 A CB -0.820 17.887 19.000 -0.488 0.000 0.806 759 A HN 0.527 nan 8.150 nan 0.000 0.451 760 Q N -0.538 119.253 119.800 -0.015 0.000 1.969 760 Q HA -0.162 4.179 4.340 0.001 0.000 0.198 760 Q C 2.439 178.444 176.000 0.008 0.000 0.978 760 Q CA 2.524 58.325 55.803 -0.003 0.000 0.830 760 Q CB -0.324 28.408 28.738 -0.009 0.000 0.896 760 Q HN 0.795 nan 8.270 nan 0.000 0.431 761 T N -0.550 114.009 114.554 0.008 0.000 2.708 761 T HA -0.151 4.200 4.350 0.001 0.000 0.266 761 T C 2.001 176.695 174.700 -0.010 0.000 1.037 761 T CA 1.404 63.504 62.100 0.001 0.000 1.146 761 T CB -0.660 68.208 68.868 0.001 0.000 0.865 761 T HN 0.270 nan 8.240 nan 0.000 0.435 762 L N 0.576 121.781 121.223 -0.030 0.000 2.127 762 L HA -0.032 4.308 4.340 0.001 0.000 0.211 762 L C 1.976 178.848 176.870 0.002 0.000 1.089 762 L CA 1.092 55.886 54.840 -0.075 0.000 0.757 762 L CB -0.456 41.446 42.059 -0.261 0.000 0.899 762 L HN 0.411 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.829 119.800 0.049 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 763 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 763 Q CB 0.000 28.814 28.738 0.126 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481