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_J DATA FIRST_RESID 463 DATA SEQUENCE ALRETVVEVP QVTWEDIGGL EDVKRELQEL VQYPVEHPDK FLKFGMTPSK DATA SEQUENCE GVLFYGPPGC GKTLLAKAIA NECQANFISI KGPELLTMWF GESEANVREI DATA SEQUENCE FDKARQAAPC VLFFDELDSI AKARGGNIGD GGGAADRVIN QILTEMDGMS DATA SEQUENCE TKKNVFIIGA TNRPDIIDPA ILRPGRLDQL IYIPLPDEKS RVAILKANLR DATA SEQUENCE KSPVAKDVDL EFLAKMTNGF SGADLTEICQ RACKLAIRES IESEIXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXVPEIR RDHFEEAMRF ARRSVSDNDI RKYEMFAQTL DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 463 A HA 0.000 nan 4.320 nan 0.000 0.244 463 A C 0.000 177.607 177.584 0.039 0.000 1.274 463 A CA 0.000 52.056 52.037 0.032 0.000 0.836 463 A CB 0.000 19.017 19.000 0.029 0.000 0.831 464 L N 1.619 122.868 121.223 0.042 0.000 2.513 464 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 464 L C 1.106 177.998 176.870 0.037 0.000 1.187 464 L CA 0.335 55.203 54.840 0.047 0.000 0.895 464 L CB 0.201 42.290 42.059 0.050 0.000 1.147 464 L HN 0.539 nan 8.230 nan 0.000 0.483 465 R N 2.905 123.428 120.500 0.038 0.000 2.924 465 R HA -0.039 4.301 4.340 -0.000 0.000 0.272 465 R C -0.320 175.993 176.300 0.022 0.000 1.012 465 R CA -0.356 55.761 56.100 0.029 0.000 1.171 465 R CB 0.433 30.752 30.300 0.031 0.000 1.086 465 R HN 0.711 nan 8.270 nan 0.000 0.489 466 E N 0.677 120.886 120.200 0.016 0.000 2.229 466 E HA 0.097 4.447 4.350 -0.000 0.000 0.283 466 E C -1.126 175.475 176.600 0.001 0.000 1.030 466 E CA -0.021 56.385 56.400 0.010 0.000 0.836 466 E CB 1.202 30.908 29.700 0.009 0.000 1.068 466 E HN 0.449 nan 8.360 nan 0.000 0.401 467 T N 4.018 118.568 114.554 -0.007 0.000 2.784 467 T HA 0.192 4.542 4.350 -0.000 0.000 0.291 467 T C -0.372 174.312 174.700 -0.027 0.000 0.942 467 T CA -0.276 61.807 62.100 -0.027 0.000 1.161 467 T CB 0.210 69.055 68.868 -0.038 0.000 0.885 467 T HN 0.210 nan 8.240 nan 0.000 0.534 468 V N 5.935 125.832 119.914 -0.029 0.000 2.313 468 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 468 V C 0.393 176.478 176.094 -0.014 0.000 1.017 468 V CA -0.760 61.533 62.300 -0.011 0.000 0.823 468 V CB 1.155 32.983 31.823 0.009 0.000 1.010 468 V HN 0.715 nan 8.190 nan 0.000 0.443 469 V N 5.758 125.664 119.914 -0.013 0.000 2.811 469 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 469 V C 0.274 176.388 176.094 0.033 0.000 1.063 469 V CA -0.146 62.153 62.300 -0.002 0.000 1.088 469 V CB 0.971 32.789 31.823 -0.008 0.000 0.982 469 V HN 1.059 nan 8.190 nan 0.000 0.485 470 E N 1.950 122.192 120.200 0.069 0.000 2.437 470 E HA 0.631 4.981 4.350 -0.000 0.000 0.280 470 E C -2.060 174.585 176.600 0.075 0.000 1.044 470 E CA -1.005 55.439 56.400 0.073 0.000 0.826 470 E CB 2.113 31.872 29.700 0.098 0.000 1.358 470 E HN 0.229 nan 8.360 nan 0.000 0.459 471 V N 0.980 120.909 119.914 0.025 0.000 2.370 471 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 471 V C -2.295 173.760 176.094 -0.065 0.000 1.023 471 V CA -1.939 60.357 62.300 -0.006 0.000 0.857 471 V CB 0.792 32.604 31.823 -0.019 0.000 0.985 471 V HN 0.583 nan 8.190 nan 0.000 0.443 472 P HA 0.057 nan 4.420 nan 0.000 0.262 472 P C 0.820 177.992 177.300 -0.214 0.000 1.199 472 P CA -0.069 62.864 63.100 -0.280 0.000 0.763 472 P CB 0.574 32.033 31.700 -0.401 0.000 0.790 473 Q N 3.163 122.846 119.800 -0.195 0.000 2.291 473 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 473 Q C 0.434 176.333 176.000 -0.168 0.000 0.970 473 Q CA 1.138 56.852 55.803 -0.148 0.000 0.876 473 Q CB -0.463 28.206 28.738 -0.116 0.000 0.935 473 Q HN 0.347 nan 8.270 nan 0.000 0.455 474 V N 2.106 121.883 119.914 -0.228 0.000 2.612 474 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 474 V C -0.258 175.660 176.094 -0.293 0.000 1.046 474 V CA 0.240 62.404 62.300 -0.226 0.000 0.946 474 V CB 1.775 33.460 31.823 -0.229 0.000 1.003 474 V HN 0.590 nan 8.190 nan 0.000 0.459 475 T N 1.595 115.997 114.554 -0.254 0.000 2.910 475 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 475 T C 0.470 175.018 174.700 -0.253 0.000 1.050 475 T CA -0.356 61.540 62.100 -0.341 0.000 1.011 475 T CB 1.145 69.903 68.868 -0.184 0.000 1.195 475 T HN 0.684 nan 8.240 nan 0.000 0.540 476 W N 0.490 121.762 121.300 -0.048 0.000 2.341 476 W HA -0.032 4.628 4.660 0.000 0.000 0.283 476 W C 2.199 178.693 176.519 -0.042 0.000 1.215 476 W CA 0.874 58.192 57.345 -0.045 0.000 1.211 476 W CB -0.511 28.930 29.460 -0.032 0.000 1.131 476 W HN 0.813 nan 8.180 nan 0.000 0.552 477 E N 0.178 120.477 120.200 0.164 0.000 2.153 477 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 477 E C 1.337 177.966 176.600 0.048 0.000 0.988 477 E CA 1.312 57.766 56.400 0.090 0.000 0.811 477 E CB -0.341 29.391 29.700 0.053 0.000 0.746 477 E HN 0.427 nan 8.360 nan 0.000 0.466 478 D N 0.349 120.760 120.400 0.018 0.000 2.363 478 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 478 D C 0.428 176.728 176.300 0.000 0.000 0.994 478 D CA 0.568 54.564 54.000 -0.007 0.000 0.890 478 D CB 0.406 41.179 40.800 -0.045 0.000 0.906 478 D HN 0.196 nan 8.370 nan 0.000 0.530 479 I N 1.463 122.052 120.570 0.031 0.000 2.312 479 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 479 I C 0.807 176.942 176.117 0.030 0.000 1.008 479 I CA -0.651 60.668 61.300 0.032 0.000 1.226 479 I CB 1.828 39.875 38.000 0.078 0.000 1.371 479 I HN -0.236 nan 8.210 nan 0.000 0.468 480 G N 4.285 113.087 108.800 0.004 0.000 2.355 480 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 480 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 480 G C 0.437 175.324 174.900 -0.021 0.000 1.198 480 G CA 0.455 45.552 45.100 -0.005 0.000 0.876 480 G HN 1.014 nan 8.290 nan 0.000 0.478 481 G N 1.240 110.025 108.800 -0.025 0.000 2.598 481 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.244 481 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.244 481 G C 0.523 175.389 174.900 -0.055 0.000 1.302 481 G CA -0.219 44.855 45.100 -0.043 0.000 0.903 481 G HN 1.819 nan 8.290 nan 0.000 0.575 482 L N -1.551 119.626 121.223 -0.075 0.000 3.717 482 L HA -0.191 4.149 4.340 -0.000 0.000 0.411 482 L C 1.824 178.637 176.870 -0.096 0.000 1.233 482 L CA 1.091 55.876 54.840 -0.093 0.000 0.917 482 L CB -1.176 40.822 42.059 -0.101 0.000 1.902 482 L HN 0.707 nan 8.230 nan 0.000 0.894 483 E N 0.899 121.044 120.200 -0.092 0.000 2.051 483 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 483 E C 1.713 178.237 176.600 -0.127 0.000 0.991 483 E CA 1.708 58.038 56.400 -0.117 0.000 0.799 483 E CB -0.186 29.458 29.700 -0.093 0.000 0.748 483 E HN 0.786 nan 8.360 nan 0.000 0.449 484 D N 1.092 121.438 120.400 -0.091 0.000 2.133 484 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 484 D C 2.076 178.331 176.300 -0.075 0.000 1.001 484 D CA 2.365 56.321 54.000 -0.073 0.000 0.844 484 D CB -0.869 39.903 40.800 -0.048 0.000 0.944 484 D HN 0.306 nan 8.370 nan 0.000 0.447 485 V N -0.939 118.931 119.914 -0.073 0.000 2.453 485 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 485 V C 2.399 178.455 176.094 -0.064 0.000 1.048 485 V CA 1.277 63.553 62.300 -0.039 0.000 1.049 485 V CB -0.831 30.969 31.823 -0.038 0.000 0.672 485 V HN -0.048 nan 8.190 nan 0.000 0.457 486 K N 0.576 120.877 120.400 -0.164 0.000 2.063 486 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 486 K C 2.481 178.833 176.600 -0.413 0.000 1.048 486 K CA 2.254 58.299 56.287 -0.403 0.000 0.928 486 K CB -0.344 31.766 32.500 -0.648 0.000 0.713 486 K HN 0.532 nan 8.250 nan 0.000 0.442 487 R N 1.199 121.526 120.500 -0.289 0.000 2.070 487 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 487 R C 2.218 178.406 176.300 -0.187 0.000 1.137 487 R CA 1.501 57.466 56.100 -0.226 0.000 0.945 487 R CB -0.064 30.144 30.300 -0.154 0.000 0.845 487 R HN 0.067 nan 8.270 nan 0.000 0.430 488 E N 0.820 120.950 120.200 -0.116 0.000 2.097 488 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 488 E C 2.041 178.614 176.600 -0.046 0.000 1.000 488 E CA 1.335 57.695 56.400 -0.066 0.000 0.804 488 E CB -0.193 29.510 29.700 0.005 0.000 0.740 488 E HN 0.429 nan 8.360 nan 0.000 0.454 489 L N 0.372 121.601 121.223 0.009 0.000 2.046 489 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 489 L C 2.737 179.604 176.870 -0.004 0.000 1.077 489 L CA 1.283 56.182 54.840 0.098 0.000 0.747 489 L CB -0.288 41.925 42.059 0.257 0.000 0.896 489 L HN 0.189 nan 8.230 nan 0.000 0.432 490 Q N -0.248 119.502 119.800 -0.084 0.000 2.061 490 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 490 Q C 1.979 177.739 176.000 -0.400 0.000 0.984 490 Q CA 1.709 57.432 55.803 -0.134 0.000 0.846 490 Q CB -0.131 28.524 28.738 -0.139 0.000 0.902 490 Q HN 0.530 nan 8.270 nan 0.000 0.421 491 E N 0.276 120.097 120.200 -0.632 0.000 2.331 491 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 491 E C 1.753 178.166 176.600 -0.311 0.000 1.008 491 E CA 0.651 56.505 56.400 -0.910 0.000 0.843 491 E CB 0.012 29.368 29.700 -0.574 0.000 0.761 491 E HN 0.362 nan 8.360 nan 0.000 0.507 492 L N -0.227 120.887 121.223 -0.181 0.000 2.354 492 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 492 L C 2.138 178.845 176.870 -0.272 0.000 1.091 492 L CA 0.301 55.080 54.840 -0.101 0.000 0.828 492 L CB 0.320 42.372 42.059 -0.012 0.000 0.973 492 L HN 0.115 nan 8.230 nan 0.000 0.461 493 V N -5.677 114.053 119.914 -0.308 0.000 3.090 493 V HA 0.097 4.217 4.120 -0.000 0.000 0.237 493 V C 2.035 178.038 176.094 -0.151 0.000 1.209 493 V CA -0.212 61.856 62.300 -0.387 0.000 1.209 493 V CB -0.154 31.383 31.823 -0.476 0.000 0.971 493 V HN 0.147 nan 8.190 nan 0.000 0.477 494 Q N 0.399 120.192 119.800 -0.011 0.000 1.942 494 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 494 Q C 2.294 178.459 176.000 0.274 0.000 0.987 494 Q CA 2.576 58.477 55.803 0.164 0.000 0.844 494 Q CB -0.726 28.206 28.738 0.323 0.000 0.911 494 Q HN 0.801 nan 8.270 nan 0.000 0.423 495 Y N 1.142 121.495 120.300 0.088 0.000 2.102 495 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 495 Y C -0.166 175.646 175.900 -0.146 0.000 1.178 495 Y CA 0.936 59.168 58.100 0.220 0.000 1.146 495 Y CB -1.582 37.128 38.460 0.415 0.000 0.968 495 Y HN 0.283 nan 8.280 nan 0.000 0.504 496 P HA -0.155 nan 4.420 nan 0.000 0.218 496 P C 1.712 178.768 177.300 -0.407 0.000 1.148 496 P CA 1.405 63.871 63.100 -1.057 0.000 0.822 496 P CB -0.071 31.163 31.700 -0.777 0.000 0.784 497 V N 0.150 119.950 119.914 -0.190 0.000 2.500 497 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 497 V C 1.979 178.029 176.094 -0.073 0.000 1.039 497 V CA 1.658 63.897 62.300 -0.102 0.000 1.053 497 V CB -0.678 31.103 31.823 -0.070 0.000 0.695 497 V HN -0.003 nan 8.190 nan 0.000 0.463 498 E N -1.263 118.909 120.200 -0.047 0.000 2.479 498 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 498 E C 0.133 176.484 176.600 -0.414 0.000 1.049 498 E CA 0.150 56.451 56.400 -0.165 0.000 0.870 498 E CB 0.175 29.800 29.700 -0.125 0.000 0.944 498 E HN 0.657 nan 8.360 nan 0.000 0.492 499 H N -1.232 117.851 119.070 0.022 0.000 2.901 499 H HA 0.141 4.697 4.556 0.000 0.000 0.227 499 H C -2.076 173.336 175.328 0.139 0.000 1.390 499 H CA -1.309 54.788 56.048 0.081 0.000 1.120 499 H CB 0.786 30.617 29.762 0.115 0.000 2.131 499 H HN 0.090 nan 8.280 nan 0.000 0.549 500 P HA -0.174 nan 4.420 nan 0.000 0.219 500 P C 1.509 178.922 177.300 0.188 0.000 1.146 500 P CA 1.382 64.540 63.100 0.097 0.000 0.808 500 P CB 0.293 32.008 31.700 0.025 0.000 0.779 501 D N 0.550 121.043 120.400 0.155 0.000 2.116 501 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 501 D C 1.531 177.930 176.300 0.165 0.000 0.998 501 D CA 1.665 55.743 54.000 0.130 0.000 0.836 501 D CB -0.916 39.936 40.800 0.086 0.000 0.951 501 D HN 0.112 nan 8.370 nan 0.000 0.449 502 K N -0.601 119.956 120.400 0.262 0.000 2.148 502 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 502 K C 2.069 178.852 176.600 0.305 0.000 1.050 502 K CA 0.640 57.081 56.287 0.256 0.000 0.942 502 K CB -0.404 32.259 32.500 0.272 0.000 0.724 502 K HN 0.178 nan 8.250 nan 0.000 0.446 503 F N -0.315 119.745 119.950 0.184 0.000 2.206 503 F HA -0.113 4.414 4.527 0.000 0.000 0.298 503 F C 1.553 177.435 175.800 0.137 0.000 1.090 503 F CA 0.340 58.448 58.000 0.179 0.000 1.323 503 F CB -0.016 39.070 39.000 0.144 0.000 1.028 503 F HN -0.086 nan 8.300 nan 0.000 0.492 504 L N 0.301 121.687 121.223 0.271 0.000 2.093 504 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 504 L C 2.078 178.988 176.870 0.067 0.000 1.085 504 L CA 1.576 56.502 54.840 0.145 0.000 0.755 504 L CB -1.088 41.034 42.059 0.106 0.000 0.904 504 L HN -0.002 nan 8.230 nan 0.000 0.435 505 K N -1.021 119.386 120.400 0.012 0.000 2.009 505 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 505 K C 1.927 178.394 176.600 -0.221 0.000 1.049 505 K CA 1.613 57.803 56.287 -0.163 0.000 0.929 505 K CB -0.304 32.002 32.500 -0.322 0.000 0.714 505 K HN 0.109 nan 8.250 nan 0.000 0.440 506 F N -0.617 119.324 119.950 -0.015 0.000 2.710 506 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 506 F C 1.797 177.586 175.800 -0.018 0.000 1.137 506 F CA 0.896 58.872 58.000 -0.039 0.000 1.444 506 F CB 0.356 39.297 39.000 -0.099 0.000 1.111 506 F HN 0.327 nan 8.300 nan 0.000 0.580 507 G N 0.768 109.661 108.800 0.156 0.000 2.729 507 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.216 507 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.216 507 G C 0.667 175.648 174.900 0.134 0.000 1.252 507 G CA -0.067 45.105 45.100 0.121 0.000 0.751 507 G HN 0.336 nan 8.290 nan 0.000 0.527 508 M N 2.776 122.448 119.600 0.119 0.000 2.255 508 M HA 0.475 4.955 4.480 -0.000 0.000 0.356 508 M C 0.519 176.945 176.300 0.209 0.000 1.338 508 M CA 1.077 56.444 55.300 0.112 0.000 0.962 508 M CB 0.130 32.753 32.600 0.039 0.000 1.877 508 M HN 0.684 nan 8.290 nan 0.000 0.463 509 T N 2.380 117.055 114.554 0.201 0.000 2.907 509 T HA 0.784 5.134 4.350 -0.000 0.000 0.284 509 T C -2.284 172.570 174.700 0.258 0.000 1.004 509 T CA -1.474 60.769 62.100 0.240 0.000 1.063 509 T CB 0.735 69.695 68.868 0.152 0.000 0.992 509 T HN 0.626 nan 8.240 nan 0.000 0.483 510 P HA 0.349 nan 4.420 nan 0.000 0.277 510 P C -0.512 176.900 177.300 0.187 0.000 1.276 510 P CA -0.761 62.479 63.100 0.234 0.000 0.788 510 P CB 0.297 32.037 31.700 0.066 0.000 1.114 511 S N -1.040 114.785 115.700 0.207 0.000 2.565 511 S HA 0.330 4.800 4.470 -0.000 0.000 0.290 511 S C 0.717 175.506 174.600 0.314 0.000 1.150 511 S CA -0.847 57.487 58.200 0.222 0.000 1.058 511 S CB 1.602 64.931 63.200 0.216 0.000 1.032 511 S HN 0.254 nan 8.310 nan 0.000 0.510 512 K N 1.048 121.574 120.400 0.211 0.000 2.217 512 K HA 0.162 4.482 4.320 -0.000 0.000 0.202 512 K C 1.020 177.618 176.600 -0.003 0.000 1.051 512 K CA 0.850 57.242 56.287 0.174 0.000 0.952 512 K CB -0.205 32.347 32.500 0.086 0.000 0.736 512 K HN 0.839 nan 8.250 nan 0.000 0.453 513 G N -0.393 108.346 108.800 -0.102 0.000 2.488 513 G HA2 0.421 4.381 3.960 -0.000 0.000 0.301 513 G HA3 0.421 4.381 3.960 -0.000 0.000 0.301 513 G C -1.847 172.897 174.900 -0.259 0.000 1.339 513 G CA -0.663 44.103 45.100 -0.556 0.000 0.803 513 G HN -0.117 nan 8.290 nan 0.000 0.482 514 V N 0.256 119.970 119.914 -0.333 0.000 2.888 514 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 514 V C -0.896 175.056 176.094 -0.236 0.000 1.114 514 V CA -0.735 61.447 62.300 -0.196 0.000 0.940 514 V CB 2.087 33.782 31.823 -0.213 0.000 1.021 514 V HN 0.757 nan 8.190 nan 0.000 0.426 515 L N 4.732 125.891 121.223 -0.108 0.000 2.316 515 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 515 L C -1.173 175.780 176.870 0.138 0.000 1.006 515 L CA -0.315 54.512 54.840 -0.021 0.000 0.836 515 L CB 0.915 43.016 42.059 0.069 0.000 1.221 515 L HN 0.571 nan 8.230 nan 0.000 0.418 516 F N 5.180 125.273 119.950 0.238 0.000 2.438 516 F HA 0.295 4.822 4.527 -0.000 0.000 0.356 516 F C 0.054 176.026 175.800 0.287 0.000 1.099 516 F CA -0.726 57.402 58.000 0.214 0.000 1.185 516 F CB 0.637 39.743 39.000 0.176 0.000 1.115 516 F HN 0.437 nan 8.300 nan 0.000 0.526 517 Y N 0.838 121.375 120.300 0.395 0.000 2.570 517 Y HA 0.977 5.527 4.550 -0.000 0.000 0.345 517 Y C -0.264 175.848 175.900 0.353 0.000 1.014 517 Y CA -1.283 57.020 58.100 0.338 0.000 1.063 517 Y CB 2.007 40.655 38.460 0.313 0.000 1.272 517 Y HN 0.778 nan 8.280 nan 0.000 0.477 518 G N 0.777 109.782 108.800 0.343 0.000 2.320 518 G HA2 0.353 4.313 3.960 -0.000 0.000 0.297 518 G HA3 0.353 4.313 3.960 -0.000 0.000 0.297 518 G C -3.544 171.174 174.900 -0.303 0.000 1.344 518 G CA -1.260 43.841 45.100 0.002 0.000 0.851 518 G HN 0.529 nan 8.290 nan 0.000 0.567 519 P HA 0.324 nan 4.420 nan 0.000 0.272 519 P C -2.716 174.483 177.300 -0.168 0.000 1.230 519 P CA -1.026 61.725 63.100 -0.582 0.000 0.788 519 P CB 0.132 31.536 31.700 -0.493 0.000 0.949 520 P HA 0.145 nan 4.420 nan 0.000 0.271 520 P C 0.657 177.950 177.300 -0.013 0.000 1.216 520 P CA 0.922 64.035 63.100 0.022 0.000 0.771 520 P CB -0.078 31.657 31.700 0.059 0.000 0.864 521 G N 1.896 110.694 108.800 -0.004 0.000 2.248 521 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 521 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 521 G C 0.321 175.197 174.900 -0.039 0.000 1.085 521 G CA -0.156 44.937 45.100 -0.012 0.000 0.845 521 G HN 0.588 nan 8.290 nan 0.000 0.494 522 C N -0.645 118.616 119.300 -0.065 0.000 3.642 522 C HA 0.654 5.114 4.460 -0.000 0.000 0.305 522 C C 1.949 176.866 174.990 -0.122 0.000 1.492 522 C CA 0.349 59.303 59.018 -0.107 0.000 1.809 522 C CB -0.182 27.458 27.740 -0.167 0.000 2.639 522 C HN 2.204 nan 8.230 nan 0.000 0.672 523 G N 1.545 110.290 108.800 -0.091 0.000 2.134 523 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 523 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 523 G C 0.810 175.620 174.900 -0.150 0.000 0.993 523 G CA 0.356 45.393 45.100 -0.106 0.000 0.669 523 G HN 0.482 nan 8.290 nan 0.000 0.519 524 K N -0.453 119.882 120.400 -0.109 0.000 2.103 524 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 524 K C 2.539 179.167 176.600 0.047 0.000 1.048 524 K CA 1.823 58.067 56.287 -0.072 0.000 0.930 524 K CB -0.163 32.423 32.500 0.143 0.000 0.716 524 K HN 0.382 nan 8.250 nan 0.000 0.444 525 T N 1.687 116.274 114.554 0.055 0.000 2.812 525 T HA -0.006 4.343 4.350 -0.000 0.000 0.264 525 T C 1.804 176.382 174.700 -0.203 0.000 1.042 525 T CA 0.710 62.771 62.100 -0.066 0.000 1.140 525 T CB -0.048 68.877 68.868 0.096 0.000 0.870 525 T HN 0.099 nan 8.240 nan 0.000 0.445 526 L N 0.626 121.761 121.223 -0.147 0.000 2.042 526 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 526 L C 2.495 179.246 176.870 -0.198 0.000 1.076 526 L CA 1.234 55.968 54.840 -0.178 0.000 0.749 526 L CB -0.745 41.241 42.059 -0.121 0.000 0.893 526 L HN 0.257 nan 8.230 nan 0.000 0.432 527 L N -0.168 120.964 121.223 -0.151 0.000 2.046 527 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 527 L C 2.856 179.718 176.870 -0.014 0.000 1.077 527 L CA 1.285 56.084 54.840 -0.068 0.000 0.747 527 L CB -0.622 41.308 42.059 -0.215 0.000 0.896 527 L HN 0.264 nan 8.230 nan 0.000 0.432 528 A N -0.430 122.349 122.820 -0.068 0.000 1.968 528 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 528 A C 2.291 179.789 177.584 -0.143 0.000 1.169 528 A CA 1.376 53.368 52.037 -0.074 0.000 0.638 528 A CB -0.177 18.416 19.000 -0.678 0.000 0.812 528 A HN 0.310 nan 8.150 nan 0.000 0.446 529 K N -0.456 119.697 120.400 -0.411 0.000 2.044 529 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 529 K C 2.404 178.703 176.600 -0.501 0.000 1.045 529 K CA 0.823 56.703 56.287 -0.678 0.000 0.951 529 K CB -0.331 31.668 32.500 -0.836 0.000 0.738 529 K HN 0.348 nan 8.250 nan 0.000 0.443 530 A N 1.761 124.270 122.820 -0.519 0.000 1.915 530 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 530 A C 2.169 179.231 177.584 -0.870 0.000 1.198 530 A CA 1.864 53.432 52.037 -0.782 0.000 0.647 530 A CB -0.732 17.697 19.000 -0.952 0.000 0.825 530 A HN 0.335 nan 8.150 nan 0.000 0.456 531 I N -0.327 119.914 120.570 -0.549 0.000 2.208 531 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 531 I C 2.614 178.672 176.117 -0.099 0.000 1.097 531 I CA 1.572 62.764 61.300 -0.180 0.000 1.363 531 I CB -0.506 37.607 38.000 0.188 0.000 1.051 531 I HN 0.315 nan 8.210 nan 0.000 0.413 532 A N 0.327 123.102 122.820 -0.076 0.000 1.877 532 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 532 A C 2.209 179.744 177.584 -0.082 0.000 1.186 532 A CA 2.211 54.245 52.037 -0.003 0.000 0.620 532 A CB -1.388 17.688 19.000 0.126 0.000 0.822 532 A HN 0.700 nan 8.150 nan 0.000 0.443 533 N N -0.401 118.180 118.700 -0.199 0.000 2.120 533 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 533 N C 1.685 177.099 175.510 -0.161 0.000 1.024 533 N CA 1.798 54.731 53.050 -0.196 0.000 0.852 533 N CB -0.235 38.086 38.487 -0.277 0.000 1.003 533 N HN 0.523 nan 8.380 nan 0.000 0.424 534 E N 0.411 120.483 120.200 -0.213 0.000 2.038 534 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 534 E C 1.222 177.836 176.600 0.023 0.000 1.000 534 E CA 1.601 57.967 56.400 -0.057 0.000 0.803 534 E CB -0.731 29.031 29.700 0.102 0.000 0.750 534 E HN 0.461 nan 8.360 nan 0.000 0.448 535 C N 1.453 120.766 119.300 0.021 0.000 2.485 535 C HA 0.038 4.498 4.460 -0.000 0.000 0.283 535 C C 0.194 175.190 174.990 0.010 0.000 1.478 535 C CA 0.194 59.229 59.018 0.028 0.000 1.741 535 C CB -1.517 26.237 27.740 0.023 0.000 1.675 535 C HN 0.454 nan 8.230 nan 0.000 0.573 536 Q N -0.996 118.799 119.800 -0.009 0.000 2.439 536 Q HA -0.219 4.121 4.340 -0.000 0.000 0.325 536 Q C 0.029 176.028 176.000 -0.001 0.000 1.372 536 Q CA 1.181 56.976 55.803 -0.013 0.000 0.909 536 Q CB -1.483 27.252 28.738 -0.005 0.000 1.167 536 Q HN 0.822 nan 8.270 nan 0.000 0.418 537 A N 0.341 123.164 122.820 0.005 0.000 2.387 537 A HA 0.753 5.073 4.320 -0.000 0.000 0.303 537 A C 0.263 177.875 177.584 0.046 0.000 1.145 537 A CA -0.704 51.349 52.037 0.028 0.000 0.801 537 A CB 0.972 19.999 19.000 0.044 0.000 1.342 537 A HN 0.228 nan 8.150 nan 0.000 0.440 538 N N -0.465 118.269 118.700 0.056 0.000 2.467 538 N HA 0.500 5.240 4.740 -0.000 0.000 0.262 538 N C -1.526 174.067 175.510 0.139 0.000 1.234 538 N CA 0.382 53.477 53.050 0.075 0.000 0.952 538 N CB 0.979 39.487 38.487 0.035 0.000 1.158 538 N HN 0.517 nan 8.380 nan 0.000 0.463 539 F N 1.364 121.289 119.950 -0.043 0.000 2.562 539 F HA 0.528 5.055 4.527 -0.000 0.000 0.319 539 F C -1.215 174.554 175.800 -0.052 0.000 1.154 539 F CA -0.727 57.244 58.000 -0.048 0.000 0.931 539 F CB 0.732 39.696 39.000 -0.061 0.000 1.198 539 F HN 0.278 nan 8.300 nan 0.000 0.444 540 I N 4.553 124.735 120.570 -0.647 0.000 2.433 540 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 540 I C -0.531 175.110 176.117 -0.793 0.000 1.001 540 I CA -0.813 60.168 61.300 -0.531 0.000 1.119 540 I CB 2.095 39.867 38.000 -0.380 0.000 1.289 540 I HN 0.575 nan 8.210 nan 0.000 0.438 541 S N 7.207 122.620 115.700 -0.479 0.000 2.566 541 S HA 0.633 5.103 4.470 -0.000 0.000 0.324 541 S C -0.826 173.643 174.600 -0.219 0.000 1.081 541 S CA -0.473 57.557 58.200 -0.283 0.000 1.105 541 S CB 0.379 63.638 63.200 0.098 0.000 0.981 541 S HN 0.397 nan 8.310 nan 0.000 0.464 542 I N 5.250 125.617 120.570 -0.338 0.000 2.321 542 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 542 I C 0.353 176.403 176.117 -0.113 0.000 0.998 542 I CA -0.063 61.130 61.300 -0.179 0.000 1.227 542 I CB 1.512 39.433 38.000 -0.131 0.000 1.368 542 I HN 0.622 nan 8.210 nan 0.000 0.466 543 K N 3.071 123.452 120.400 -0.031 0.000 2.380 543 K HA 0.568 4.888 4.320 -0.000 0.000 0.243 543 K C 1.204 177.814 176.600 0.016 0.000 1.071 543 K CA -0.604 55.674 56.287 -0.015 0.000 0.942 543 K CB 0.589 33.102 32.500 0.022 0.000 1.324 543 K HN 0.584 nan 8.250 nan 0.000 0.517 544 G N 1.151 109.961 108.800 0.017 0.000 2.453 544 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 544 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 544 G C -1.169 173.754 174.900 0.040 0.000 1.201 544 G CA 0.884 45.994 45.100 0.016 0.000 0.784 544 G HN 0.400 nan 8.290 nan 0.000 0.545 545 P HA -0.086 nan 4.420 nan 0.000 0.216 545 P C 1.562 178.921 177.300 0.099 0.000 1.150 545 P CA 1.589 64.744 63.100 0.091 0.000 0.843 545 P CB 0.025 31.773 31.700 0.080 0.000 0.787 546 E N -0.274 119.971 120.200 0.075 0.000 2.047 546 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 546 E C 1.880 178.536 176.600 0.093 0.000 0.987 546 E CA 0.957 57.405 56.400 0.079 0.000 0.799 546 E CB -0.695 29.041 29.700 0.059 0.000 0.752 546 E HN 0.097 nan 8.360 nan 0.000 0.449 547 L N 0.585 121.854 121.223 0.076 0.000 2.042 547 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 547 L C 2.629 179.545 176.870 0.077 0.000 1.076 547 L CA 1.013 55.887 54.840 0.058 0.000 0.749 547 L CB -0.401 41.659 42.059 0.001 0.000 0.893 547 L HN 0.258 nan 8.230 nan 0.000 0.432 548 L N -0.963 120.308 121.223 0.081 0.000 2.141 548 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 548 L C 2.621 179.662 176.870 0.285 0.000 1.094 548 L CA 1.234 56.147 54.840 0.122 0.000 0.763 548 L CB -0.618 41.534 42.059 0.156 0.000 0.908 548 L HN 0.294 nan 8.230 nan 0.000 0.437 549 T N -0.366 114.345 114.554 0.262 0.000 2.684 549 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 549 T C 1.857 176.685 174.700 0.212 0.000 1.036 549 T CA 1.576 63.830 62.100 0.257 0.000 1.148 549 T CB -0.171 68.792 68.868 0.159 0.000 0.863 549 T HN 0.251 nan 8.240 nan 0.000 0.436 550 M N -0.977 118.722 119.600 0.165 0.000 2.296 550 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 550 M C 2.052 178.439 176.300 0.146 0.000 1.064 550 M CA 1.207 56.585 55.300 0.130 0.000 1.109 550 M CB -0.147 32.518 32.600 0.108 0.000 1.396 550 M HN 0.394 nan 8.290 nan 0.000 0.430 551 W N 0.196 121.463 121.300 -0.056 0.000 2.444 551 W HA -0.101 4.559 4.660 -0.000 0.000 0.308 551 W C 1.623 178.073 176.519 -0.115 0.000 1.183 551 W CA 1.287 58.547 57.345 -0.142 0.000 1.340 551 W CB -0.419 28.871 29.460 -0.283 0.000 1.138 551 W HN 0.034 nan 8.180 nan 0.000 0.510 552 F N 0.618 120.599 119.950 0.053 0.000 2.095 552 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 552 F C 2.572 178.270 175.800 -0.170 0.000 1.104 552 F CA 1.982 59.892 58.000 -0.150 0.000 1.232 552 F CB -1.340 37.674 39.000 0.023 0.000 0.987 552 F HN -0.011 nan 8.300 nan 0.000 0.475 553 G N -1.174 107.702 108.800 0.126 0.000 2.920 553 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.208 553 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.208 553 G C 0.457 175.346 174.900 -0.018 0.000 1.159 553 G CA 0.274 45.399 45.100 0.043 0.000 0.784 553 G HN 0.421 nan 8.290 nan 0.000 0.535 554 E N -0.382 119.777 120.200 -0.069 0.000 2.586 554 E HA -0.200 4.150 4.350 -0.000 0.000 0.259 554 E C 0.307 176.892 176.600 -0.025 0.000 1.107 554 E CA 0.567 56.918 56.400 -0.082 0.000 0.754 554 E CB -1.712 27.930 29.700 -0.096 0.000 1.335 554 E HN 0.611 nan 8.360 nan 0.000 0.411 555 S N -0.261 115.444 115.700 0.008 0.000 2.438 555 S HA 0.158 4.628 4.470 -0.000 0.000 0.227 555 S C 0.923 175.545 174.600 0.037 0.000 1.265 555 S CA -0.557 57.657 58.200 0.022 0.000 1.265 555 S CB 0.491 63.710 63.200 0.032 0.000 0.987 555 S HN 0.325 nan 8.310 nan 0.000 0.502 556 E N 1.293 121.512 120.200 0.031 0.000 2.427 556 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 556 E C 1.512 178.135 176.600 0.038 0.000 1.028 556 E CA 0.785 57.210 56.400 0.041 0.000 0.864 556 E CB -0.503 29.218 29.700 0.035 0.000 0.813 556 E HN 0.623 nan 8.360 nan 0.000 0.514 557 A N 2.104 124.941 122.820 0.028 0.000 1.986 557 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 557 A C 1.814 179.427 177.584 0.048 0.000 1.171 557 A CA 1.718 53.772 52.037 0.029 0.000 0.640 557 A CB -0.985 18.027 19.000 0.019 0.000 0.811 557 A HN 0.320 nan 8.150 nan 0.000 0.451 558 N N -0.364 118.370 118.700 0.056 0.000 2.588 558 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 558 N C 1.205 176.779 175.510 0.107 0.000 1.094 558 N CA 0.958 54.050 53.050 0.071 0.000 0.921 558 N CB -0.248 38.279 38.487 0.066 0.000 0.959 558 N HN 0.310 nan 8.380 nan 0.000 0.448 559 V N 0.375 120.363 119.914 0.123 0.000 2.427 559 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 559 V C 2.344 178.612 176.094 0.290 0.000 1.051 559 V CA 1.387 63.814 62.300 0.211 0.000 1.048 559 V CB -0.419 31.505 31.823 0.168 0.000 0.666 559 V HN 0.303 nan 8.190 nan 0.000 0.456 560 R N 0.407 121.007 120.500 0.167 0.000 2.094 560 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 560 R C 2.459 178.858 176.300 0.167 0.000 1.137 560 R CA 2.234 58.421 56.100 0.145 0.000 0.943 560 R CB -0.482 29.858 30.300 0.066 0.000 0.850 560 R HN 0.540 nan 8.270 nan 0.000 0.433 561 E N 0.735 121.005 120.200 0.117 0.000 2.049 561 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 561 E C 2.010 178.662 176.600 0.088 0.000 1.007 561 E CA 2.093 58.545 56.400 0.087 0.000 0.809 561 E CB -0.250 29.486 29.700 0.061 0.000 0.749 561 E HN 0.506 nan 8.360 nan 0.000 0.450 562 I N 0.051 120.680 120.570 0.098 0.000 2.151 562 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 562 I C 2.450 178.544 176.117 -0.037 0.000 1.080 562 I CA 1.411 62.721 61.300 0.016 0.000 1.339 562 I CB -0.418 37.598 38.000 0.027 0.000 1.039 562 I HN 0.063 nan 8.210 nan 0.000 0.409 563 F N 0.946 120.926 119.950 0.050 0.000 2.113 563 F HA -0.232 4.295 4.527 0.000 0.000 0.297 563 F C 2.318 178.132 175.800 0.023 0.000 1.103 563 F CA 1.619 59.645 58.000 0.044 0.000 1.248 563 F CB -0.476 38.557 39.000 0.056 0.000 0.999 563 F HN 0.084 nan 8.300 nan 0.000 0.475 564 D N 0.287 120.796 120.400 0.182 0.000 2.103 564 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 564 D C 2.113 178.444 176.300 0.051 0.000 0.997 564 D CA 1.517 55.577 54.000 0.100 0.000 0.833 564 D CB -0.574 40.272 40.800 0.076 0.000 0.961 564 D HN 0.125 nan 8.370 nan 0.000 0.447 565 K N 0.325 120.739 120.400 0.023 0.000 2.218 565 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 565 K C 1.814 178.394 176.600 -0.035 0.000 1.046 565 K CA 1.452 57.733 56.287 -0.010 0.000 0.933 565 K CB -0.056 32.428 32.500 -0.026 0.000 0.728 565 K HN 0.106 nan 8.250 nan 0.000 0.454 566 A N 0.467 123.251 122.820 -0.060 0.000 1.898 566 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 566 A C 2.074 179.649 177.584 -0.015 0.000 1.183 566 A CA 1.069 53.056 52.037 -0.085 0.000 0.622 566 A CB -0.391 18.496 19.000 -0.189 0.000 0.824 566 A HN 0.303 nan 8.150 nan 0.000 0.444 567 R N -0.468 120.050 120.500 0.031 0.000 2.081 567 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 567 R C 2.460 178.782 176.300 0.036 0.000 1.131 567 R CA 1.666 57.800 56.100 0.056 0.000 0.960 567 R CB -0.207 30.143 30.300 0.084 0.000 0.856 567 R HN 0.651 nan 8.270 nan 0.000 0.436 568 Q N 0.068 119.884 119.800 0.027 0.000 2.230 568 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 568 Q C 0.931 176.937 176.000 0.011 0.000 0.963 568 Q CA 1.611 57.425 55.803 0.019 0.000 0.866 568 Q CB 0.188 28.937 28.738 0.018 0.000 0.931 568 Q HN 0.382 nan 8.270 nan 0.000 0.452 569 A N 0.366 123.188 122.820 0.004 0.000 2.337 569 A HA 0.527 4.847 4.320 -0.000 0.000 0.227 569 A C 0.774 178.363 177.584 0.008 0.000 1.259 569 A CA 0.349 52.386 52.037 0.001 0.000 0.870 569 A CB -0.305 18.689 19.000 -0.011 0.000 0.927 569 A HN 0.384 nan 8.150 nan 0.000 0.497 570 A N 1.484 124.313 122.820 0.015 0.000 2.565 570 A HA 0.458 4.778 4.320 -0.000 0.000 0.237 570 A C -2.205 175.392 177.584 0.020 0.000 1.053 570 A CA -0.571 51.480 52.037 0.024 0.000 0.755 570 A CB -0.443 18.576 19.000 0.033 0.000 0.980 570 A HN 0.308 nan 8.150 nan 0.000 0.506 571 P HA 0.446 nan 4.420 nan 0.000 0.281 571 P C -0.873 176.449 177.300 0.037 0.000 1.252 571 P CA -0.283 62.836 63.100 0.031 0.000 0.778 571 P CB 0.853 32.567 31.700 0.023 0.000 0.895 572 C N 3.650 122.980 119.300 0.050 0.000 2.701 572 C HA 0.490 4.950 4.460 -0.000 0.000 0.336 572 C C -0.487 174.545 174.990 0.070 0.000 1.123 572 C CA -0.584 58.457 59.018 0.040 0.000 1.326 572 C CB 1.038 28.775 27.740 -0.006 0.000 1.833 572 C HN 0.562 nan 8.230 nan 0.000 0.473 573 V N 7.044 127.008 119.914 0.084 0.000 2.364 573 V HA 0.671 4.791 4.120 -0.000 0.000 0.272 573 V C -0.638 175.371 176.094 -0.141 0.000 1.036 573 V CA -0.243 62.111 62.300 0.090 0.000 0.880 573 V CB 1.136 33.106 31.823 0.245 0.000 0.991 573 V HN 0.792 nan 8.190 nan 0.000 0.460 574 L N 7.607 128.705 121.223 -0.209 0.000 2.264 574 L HA 0.660 5.000 4.340 -0.000 0.000 0.289 574 L C -0.929 175.672 176.870 -0.450 0.000 1.044 574 L CA -0.315 54.254 54.840 -0.453 0.000 0.807 574 L CB 1.069 42.819 42.059 -0.515 0.000 1.192 574 L HN 0.777 nan 8.230 nan 0.000 0.425 575 F N 6.262 125.738 119.950 -0.789 0.000 2.496 575 F HA 0.512 5.039 4.527 -0.000 0.000 0.341 575 F C -1.493 173.985 175.800 -0.537 0.000 1.134 575 F CA -1.098 56.584 58.000 -0.531 0.000 0.968 575 F CB 0.854 39.627 39.000 -0.379 0.000 1.205 575 F HN 0.339 nan 8.300 nan 0.000 0.436 576 F N 5.238 124.827 119.950 -0.602 0.000 2.334 576 F HA 0.227 4.754 4.527 0.000 0.000 0.365 576 F C 0.358 175.700 175.800 -0.763 0.000 1.124 576 F CA -0.661 57.010 58.000 -0.549 0.000 1.166 576 F CB 0.342 39.170 39.000 -0.286 0.000 1.355 576 F HN 0.476 nan 8.300 nan 0.000 0.532 577 D N 1.589 121.519 120.400 -0.783 0.000 2.348 577 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 577 D C 0.105 176.312 176.300 -0.156 0.000 1.110 577 D CA 0.002 53.684 54.000 -0.530 0.000 0.967 577 D CB 0.644 41.203 40.800 -0.401 0.000 1.139 577 D HN 0.582 nan 8.370 nan 0.000 0.466 578 E N 0.033 120.205 120.200 -0.047 0.000 2.360 578 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 578 E C 0.966 177.544 176.600 -0.036 0.000 1.186 578 E CA -0.054 56.340 56.400 -0.010 0.000 0.719 578 E CB -1.174 28.526 29.700 0.000 0.000 1.236 578 E HN 0.517 nan 8.360 nan 0.000 0.386 579 L N -0.034 121.163 121.223 -0.042 0.000 2.450 579 L HA -0.210 4.130 4.340 -0.000 0.000 0.225 579 L C 1.776 178.584 176.870 -0.104 0.000 1.145 579 L CA 2.151 56.946 54.840 -0.075 0.000 0.801 579 L CB -0.261 41.760 42.059 -0.064 0.000 0.924 579 L HN 0.376 nan 8.230 nan 0.000 0.447 580 D N -3.493 116.855 120.400 -0.085 0.000 2.369 580 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 580 D C 1.889 178.107 176.300 -0.137 0.000 1.077 580 D CA 0.641 54.575 54.000 -0.110 0.000 0.842 580 D CB 0.095 40.851 40.800 -0.073 0.000 0.947 580 D HN 0.147 nan 8.370 nan 0.000 0.509 581 S N 0.383 116.005 115.700 -0.131 0.000 2.423 581 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 581 S C 1.859 176.309 174.600 -0.250 0.000 1.014 581 S CA 0.311 58.429 58.200 -0.137 0.000 0.965 581 S CB -0.599 62.551 63.200 -0.082 0.000 0.785 581 S HN 0.337 nan 8.310 nan 0.000 0.495 582 I N 1.950 122.307 120.570 -0.355 0.000 2.333 582 I HA -0.026 4.144 4.170 -0.000 0.000 0.246 582 I C 3.067 178.837 176.117 -0.578 0.000 1.106 582 I CA 0.815 61.727 61.300 -0.647 0.000 1.411 582 I CB -0.713 36.816 38.000 -0.785 0.000 1.082 582 I HN 0.395 nan 8.210 nan 0.000 0.420 583 A N 1.222 123.819 122.820 -0.372 0.000 1.859 583 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 583 A C 2.332 179.778 177.584 -0.230 0.000 1.198 583 A CA 1.928 53.802 52.037 -0.272 0.000 0.629 583 A CB -0.670 18.211 19.000 -0.199 0.000 0.830 583 A HN 0.267 nan 8.150 nan 0.000 0.446 584 K N -0.761 119.529 120.400 -0.185 0.000 2.052 584 K HA -0.254 4.066 4.320 -0.000 0.000 0.215 584 K C 2.291 178.801 176.600 -0.149 0.000 1.053 584 K CA 1.615 57.825 56.287 -0.130 0.000 0.934 584 K CB -0.482 31.964 32.500 -0.090 0.000 0.717 584 K HN 0.491 nan 8.250 nan 0.000 0.450 585 A N 1.891 124.571 122.820 -0.234 0.000 1.972 585 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 585 A C 1.860 179.330 177.584 -0.190 0.000 1.169 585 A CA 1.562 53.470 52.037 -0.215 0.000 0.635 585 A CB -0.475 18.286 19.000 -0.399 0.000 0.810 585 A HN 0.449 nan 8.150 nan 0.000 0.446 586 R N -1.837 118.490 120.500 -0.288 0.000 2.317 586 R HA 0.355 4.695 4.340 -0.000 0.000 0.208 586 R C 1.098 177.368 176.300 -0.050 0.000 0.914 586 R CA 0.843 56.867 56.100 -0.126 0.000 1.060 586 R CB -0.088 30.119 30.300 -0.155 0.000 1.015 586 R HN 0.543 nan 8.270 nan 0.000 0.498 587 G N -0.347 108.415 108.800 -0.063 0.000 2.901 587 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.194 587 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.194 587 G C 0.683 175.556 174.900 -0.045 0.000 1.020 587 G CA -0.273 44.808 45.100 -0.031 0.000 0.787 587 G HN 0.649 nan 8.290 nan 0.000 0.477 588 G N 1.791 110.546 108.800 -0.075 0.000 2.565 588 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.295 588 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.295 588 G C 1.178 176.040 174.900 -0.064 0.000 1.165 588 G CA 1.237 46.289 45.100 -0.079 0.000 0.977 588 G HN 1.463 nan 8.290 nan 0.000 0.546 589 N N 1.460 120.130 118.700 -0.049 0.000 2.064 589 N HA -0.240 4.500 4.740 -0.000 0.000 0.200 589 N C 2.435 177.926 175.510 -0.030 0.000 1.028 589 N CA 3.241 56.269 53.050 -0.036 0.000 0.880 589 N CB -0.926 37.552 38.487 -0.015 0.000 1.062 589 N HN 1.100 nan 8.380 nan 0.000 0.454 590 I N -3.472 117.085 120.570 -0.023 0.000 2.270 590 I HA 0.290 4.460 4.170 -0.000 0.000 0.239 590 I C 1.440 177.544 176.117 -0.021 0.000 1.080 590 I CA 0.815 62.105 61.300 -0.017 0.000 1.383 590 I CB -0.893 37.102 38.000 -0.008 0.000 1.097 590 I HN 0.349 nan 8.210 nan 0.000 0.420 591 G N 1.885 110.671 108.800 -0.022 0.000 2.582 591 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.222 591 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.222 591 G C -0.921 173.975 174.900 -0.007 0.000 1.311 591 G CA -0.010 45.075 45.100 -0.026 0.000 0.915 591 G HN 0.794 nan 8.290 nan 0.000 0.528 592 D N -0.704 119.695 120.400 -0.002 0.000 2.570 592 D HA 0.580 5.220 4.640 -0.000 0.000 0.266 592 D C 1.826 178.131 176.300 0.008 0.000 1.182 592 D CA 0.722 54.731 54.000 0.016 0.000 1.088 592 D CB 0.009 40.833 40.800 0.040 0.000 1.186 592 D HN 1.224 nan 8.370 nan 0.000 0.618 593 G N -0.675 108.133 108.800 0.014 0.000 2.453 593 G HA2 0.071 4.031 3.960 -0.000 0.000 0.215 593 G HA3 0.071 4.031 3.960 -0.000 0.000 0.215 593 G C 0.927 175.827 174.900 0.001 0.000 1.201 593 G CA 1.090 46.195 45.100 0.007 0.000 0.784 593 G HN 0.629 nan 8.290 nan 0.000 0.545 594 G N -0.533 108.269 108.800 0.004 0.000 2.553 594 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 594 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 594 G C 0.614 175.505 174.900 -0.015 0.000 1.349 594 G CA 0.119 45.217 45.100 -0.003 0.000 1.037 594 G HN 0.531 nan 8.290 nan 0.000 0.508 595 G N -1.806 106.982 108.800 -0.020 0.000 2.494 595 G HA2 0.469 4.429 3.960 -0.000 0.000 0.270 595 G HA3 0.469 4.429 3.960 -0.000 0.000 0.270 595 G C 1.345 176.218 174.900 -0.045 0.000 1.423 595 G CA 0.618 45.699 45.100 -0.033 0.000 1.055 595 G HN 0.999 nan 8.290 nan 0.000 0.536 596 A N -0.812 121.974 122.820 -0.057 0.000 2.015 596 A HA 0.443 4.763 4.320 -0.000 0.000 0.219 596 A C 1.843 179.380 177.584 -0.078 0.000 1.163 596 A CA 1.506 53.498 52.037 -0.076 0.000 0.646 596 A CB -0.909 18.041 19.000 -0.084 0.000 0.806 596 A HN 1.556 nan 8.150 nan 0.000 0.448 597 A N 0.795 123.580 122.820 -0.059 0.000 2.565 597 A HA 0.404 4.724 4.320 -0.000 0.000 0.237 597 A C -0.062 177.501 177.584 -0.035 0.000 1.053 597 A CA 0.605 52.612 52.037 -0.051 0.000 0.755 597 A CB -0.271 18.707 19.000 -0.037 0.000 0.980 597 A HN 0.721 nan 8.150 nan 0.000 0.506 598 D N -0.653 119.727 120.400 -0.034 0.000 2.661 598 D HA 0.389 5.029 4.640 -0.000 0.000 0.228 598 D C 0.829 177.152 176.300 0.038 0.000 1.210 598 D CA -0.675 53.337 54.000 0.020 0.000 0.826 598 D CB 0.894 41.662 40.800 -0.054 0.000 1.542 598 D HN 0.485 nan 8.370 nan 0.000 0.447 599 R N 0.781 121.349 120.500 0.113 0.000 2.105 599 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 599 R C 0.890 177.217 176.300 0.044 0.000 1.135 599 R CA 1.376 57.517 56.100 0.068 0.000 0.967 599 R CB -0.987 29.352 30.300 0.065 0.000 0.861 599 R HN 0.339 nan 8.270 nan 0.000 0.442 600 V N 1.772 121.732 119.914 0.076 0.000 2.302 600 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 600 V C 2.578 178.636 176.094 -0.061 0.000 1.036 600 V CA 1.242 63.556 62.300 0.025 0.000 1.020 600 V CB -0.332 31.521 31.823 0.051 0.000 0.657 600 V HN 0.210 nan 8.190 nan 0.000 0.453 601 I N 1.077 121.587 120.570 -0.100 0.000 2.286 601 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 601 I C 2.362 178.396 176.117 -0.138 0.000 1.115 601 I CA 1.916 63.119 61.300 -0.161 0.000 1.392 601 I CB -1.790 36.108 38.000 -0.171 0.000 1.065 601 I HN 0.447 nan 8.210 nan 0.000 0.418 602 N N 0.981 119.625 118.700 -0.093 0.000 2.094 602 N HA -0.286 4.454 4.740 -0.000 0.000 0.191 602 N C 1.880 177.333 175.510 -0.095 0.000 1.023 602 N CA 1.648 54.648 53.050 -0.083 0.000 0.857 602 N CB -0.029 38.425 38.487 -0.054 0.000 1.013 602 N HN 0.206 nan 8.380 nan 0.000 0.426 603 Q N 0.473 120.225 119.800 -0.081 0.000 2.020 603 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 603 Q C 1.976 177.897 176.000 -0.133 0.000 0.982 603 Q CA 1.576 57.329 55.803 -0.084 0.000 0.838 603 Q CB -0.411 28.304 28.738 -0.039 0.000 0.899 603 Q HN 0.515 nan 8.270 nan 0.000 0.423 604 I N 0.140 120.627 120.570 -0.138 0.000 2.185 604 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 604 I C 2.114 178.095 176.117 -0.226 0.000 1.088 604 I CA 1.293 62.488 61.300 -0.175 0.000 1.347 604 I CB -0.633 37.154 38.000 -0.356 0.000 1.041 604 I HN 0.265 nan 8.210 nan 0.000 0.415 605 L N 0.126 121.239 121.223 -0.184 0.000 2.027 605 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 605 L C 2.730 179.493 176.870 -0.178 0.000 1.074 605 L CA 1.779 56.525 54.840 -0.158 0.000 0.745 605 L CB -1.119 40.867 42.059 -0.120 0.000 0.898 605 L HN 0.303 nan 8.230 nan 0.000 0.433 606 T N -1.171 113.278 114.554 -0.174 0.000 2.652 606 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 606 T C 1.584 176.129 174.700 -0.258 0.000 1.039 606 T CA 1.019 63.017 62.100 -0.170 0.000 1.153 606 T CB -0.253 68.534 68.868 -0.134 0.000 0.863 606 T HN 0.199 nan 8.240 nan 0.000 0.428 607 E N 0.410 120.368 120.200 -0.402 0.000 2.501 607 E HA 0.022 4.372 4.350 -0.000 0.000 0.203 607 E C 1.536 177.631 176.600 -0.841 0.000 1.072 607 E CA 0.472 56.447 56.400 -0.709 0.000 0.885 607 E CB -0.216 28.776 29.700 -1.179 0.000 0.813 607 E HN 0.534 nan 8.360 nan 0.000 0.556 608 M N -0.797 118.526 119.600 -0.462 0.000 2.329 608 M HA 0.004 4.483 4.480 -0.000 0.000 0.281 608 M C 0.572 176.797 176.300 -0.125 0.000 1.088 608 M CA 0.170 55.320 55.300 -0.250 0.000 1.108 608 M CB 0.689 33.211 32.600 -0.129 0.000 1.657 608 M HN -0.205 nan 8.290 nan 0.000 0.579 609 D N 0.457 120.777 120.400 -0.134 0.000 2.103 609 D HA -0.005 4.635 4.640 -0.000 0.000 0.199 609 D C 1.772 178.030 176.300 -0.070 0.000 0.978 609 D CA 1.694 55.646 54.000 -0.080 0.000 0.829 609 D CB -0.400 40.353 40.800 -0.078 0.000 0.981 609 D HN 0.512 nan 8.370 nan 0.000 0.464 610 G N -0.273 108.467 108.800 -0.099 0.000 2.744 610 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.211 610 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.211 610 G C 0.749 175.616 174.900 -0.054 0.000 1.143 610 G CA -0.163 44.893 45.100 -0.073 0.000 0.788 610 G HN 0.132 nan 8.290 nan 0.000 0.534 611 M N 2.336 121.899 119.600 -0.062 0.000 2.135 611 M HA 0.267 4.747 4.480 -0.000 0.000 0.345 611 M C 0.220 176.539 176.300 0.031 0.000 1.340 611 M CA -0.182 55.119 55.300 0.001 0.000 1.162 611 M CB 0.650 33.271 32.600 0.036 0.000 1.570 611 M HN 0.055 nan 8.290 nan 0.000 0.454 612 S N 3.019 118.740 115.700 0.035 0.000 2.575 612 S HA -0.063 4.407 4.470 -0.000 0.000 0.295 612 S C 1.565 176.199 174.600 0.057 0.000 1.267 612 S CA 0.628 58.852 58.200 0.039 0.000 1.074 612 S CB 0.520 63.741 63.200 0.036 0.000 0.829 612 S HN 0.884 nan 8.310 nan 0.000 0.497 613 T N 4.119 118.707 114.554 0.057 0.000 2.802 613 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 613 T C 1.285 176.027 174.700 0.069 0.000 1.062 613 T CA 1.779 63.922 62.100 0.072 0.000 1.133 613 T CB -0.267 68.643 68.868 0.069 0.000 0.852 613 T HN 0.761 nan 8.240 nan 0.000 0.485 614 K N 0.348 120.781 120.400 0.055 0.000 2.404 614 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 614 K C 1.020 177.647 176.600 0.044 0.000 1.023 614 K CA -0.093 56.220 56.287 0.045 0.000 1.094 614 K CB 0.347 32.870 32.500 0.037 0.000 0.841 614 K HN 0.281 nan 8.250 nan 0.000 0.523 615 K N 1.000 121.433 120.400 0.055 0.000 2.462 615 K HA 0.058 4.378 4.320 -0.000 0.000 0.257 615 K C 0.444 177.080 176.600 0.060 0.000 1.062 615 K CA -0.130 56.191 56.287 0.057 0.000 0.923 615 K CB 0.165 32.707 32.500 0.070 0.000 1.210 615 K HN -0.149 nan 8.250 nan 0.000 0.502 616 N N 0.415 119.152 118.700 0.061 0.000 2.541 616 N HA 0.141 4.881 4.740 -0.000 0.000 0.297 616 N C -1.507 174.057 175.510 0.090 0.000 1.503 616 N CA -0.057 53.030 53.050 0.063 0.000 0.919 616 N CB 0.386 38.895 38.487 0.037 0.000 1.305 616 N HN 0.091 nan 8.380 nan 0.000 0.501 617 V N 1.813 121.799 119.914 0.119 0.000 2.370 617 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 617 V C -0.475 175.750 176.094 0.218 0.000 1.029 617 V CA -0.748 61.632 62.300 0.132 0.000 0.870 617 V CB 1.006 32.892 31.823 0.106 0.000 0.984 617 V HN 0.087 nan 8.190 nan 0.000 0.451 618 F N 6.367 126.334 119.950 0.027 0.000 2.427 618 F HA 0.659 5.186 4.527 -0.000 0.000 0.346 618 F C -0.119 175.703 175.800 0.037 0.000 1.120 618 F CA -1.073 56.952 58.000 0.041 0.000 1.033 618 F CB 1.122 40.146 39.000 0.040 0.000 1.126 618 F HN 0.331 nan 8.300 nan 0.000 0.462 619 I N 7.165 127.441 120.570 -0.490 0.000 2.359 619 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 619 I C -0.547 175.311 176.117 -0.433 0.000 0.987 619 I CA -0.412 60.711 61.300 -0.295 0.000 1.225 619 I CB 1.327 39.301 38.000 -0.044 0.000 1.366 619 I HN 0.394 nan 8.210 nan 0.000 0.466 620 I N 4.900 125.379 120.570 -0.152 0.000 2.466 620 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 620 I C 0.420 176.596 176.117 0.099 0.000 1.026 620 I CA -0.457 60.798 61.300 -0.074 0.000 1.078 620 I CB 1.958 40.000 38.000 0.070 0.000 1.249 620 I HN 0.633 nan 8.210 nan 0.000 0.429 621 G N 4.003 112.808 108.800 0.009 0.000 2.437 621 G HA2 0.818 4.778 3.960 -0.000 0.000 0.319 621 G HA3 0.818 4.778 3.960 -0.000 0.000 0.319 621 G C -1.104 173.869 174.900 0.123 0.000 1.158 621 G CA -0.454 44.670 45.100 0.041 0.000 0.899 621 G HN 0.770 nan 8.290 nan 0.000 0.502 622 A N -0.170 122.716 122.820 0.111 0.000 2.515 622 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 622 A C -0.478 177.202 177.584 0.160 0.000 1.059 622 A CA -0.372 51.822 52.037 0.261 0.000 0.698 622 A CB 2.151 21.403 19.000 0.420 0.000 1.289 622 A HN 1.456 nan 8.150 nan 0.000 0.404 623 T N -0.108 114.578 114.554 0.221 0.000 2.957 623 T HA 0.422 4.772 4.350 -0.000 0.000 0.336 623 T C -0.622 174.236 174.700 0.264 0.000 1.462 623 T CA -0.031 62.174 62.100 0.174 0.000 1.073 623 T CB 0.895 69.827 68.868 0.106 0.000 1.319 623 T HN 0.972 nan 8.240 nan 0.000 0.485 624 N N 1.997 120.844 118.700 0.246 0.000 2.235 624 N HA 0.183 4.922 4.740 -0.000 0.000 0.231 624 N C -0.174 175.554 175.510 0.363 0.000 1.177 624 N CA -0.756 52.533 53.050 0.398 0.000 0.874 624 N CB 0.540 39.232 38.487 0.341 0.000 1.097 624 N HN 0.213 nan 8.380 nan 0.000 0.518 625 R N 1.331 121.914 120.500 0.140 0.000 2.653 625 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 625 R C -2.099 174.064 176.300 -0.229 0.000 1.603 625 R CA -1.041 55.022 56.100 -0.063 0.000 1.671 625 R CB 1.243 31.508 30.300 -0.060 0.000 1.300 625 R HN 0.182 nan 8.270 nan 0.000 0.668 626 P HA -0.167 nan 4.420 nan 0.000 0.221 626 P C 0.755 177.741 177.300 -0.523 0.000 1.150 626 P CA 1.120 64.014 63.100 -0.344 0.000 0.800 626 P CB 0.235 31.718 31.700 -0.362 0.000 0.787 627 D N 1.429 121.276 120.400 -0.922 0.000 2.239 627 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 627 D C 1.757 177.845 176.300 -0.353 0.000 0.993 627 D CA 1.326 54.923 54.000 -0.672 0.000 0.874 627 D CB -1.025 39.317 40.800 -0.764 0.000 0.922 627 D HN 0.368 nan 8.370 nan 0.000 0.464 628 I N -2.753 117.637 120.570 -0.298 0.000 3.941 628 I HA 0.125 4.295 4.170 -0.000 0.000 0.321 628 I C 0.462 176.473 176.117 -0.176 0.000 1.284 628 I CA -0.682 60.498 61.300 -0.199 0.000 1.226 628 I CB -0.026 37.875 38.000 -0.165 0.000 1.045 628 I HN -0.291 nan 8.210 nan 0.000 0.420 629 I N 3.564 124.024 120.570 -0.183 0.000 2.919 629 I HA -0.142 4.028 4.170 -0.000 0.000 0.303 629 I C 0.502 176.536 176.117 -0.139 0.000 1.221 629 I CA 0.490 61.698 61.300 -0.153 0.000 1.444 629 I CB -0.616 37.296 38.000 -0.146 0.000 1.331 629 I HN 0.247 nan 8.210 nan 0.000 0.572 630 D N 9.100 129.423 120.400 -0.127 0.000 2.382 630 D HA 0.080 4.720 4.640 -0.000 0.000 0.259 630 D C -1.607 174.633 176.300 -0.099 0.000 1.224 630 D CA -1.710 52.225 54.000 -0.109 0.000 0.894 630 D CB 1.133 41.870 40.800 -0.104 0.000 1.127 630 D HN 0.209 nan 8.370 nan 0.000 0.487 631 P HA -0.201 nan 4.420 nan 0.000 0.217 631 P C 1.009 178.268 177.300 -0.067 0.000 1.151 631 P CA 1.901 64.954 63.100 -0.079 0.000 0.849 631 P CB 0.075 31.734 31.700 -0.069 0.000 0.787 632 A N -0.956 121.825 122.820 -0.066 0.000 2.084 632 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 632 A C 2.056 179.603 177.584 -0.062 0.000 1.161 632 A CA 1.473 53.474 52.037 -0.060 0.000 0.653 632 A CB -1.685 17.277 19.000 -0.062 0.000 0.802 632 A HN 0.202 nan 8.150 nan 0.000 0.457 633 I N -0.772 119.755 120.570 -0.073 0.000 2.614 633 I HA -0.192 3.978 4.170 -0.000 0.000 0.258 633 I C 1.686 177.771 176.117 -0.053 0.000 1.189 633 I CA 0.881 62.138 61.300 -0.073 0.000 1.462 633 I CB -0.061 37.888 38.000 -0.085 0.000 1.092 633 I HN 0.292 nan 8.210 nan 0.000 0.442 634 L N -0.640 120.555 121.223 -0.048 0.000 2.554 634 L HA 0.167 4.506 4.340 -0.000 0.000 0.225 634 L C 1.104 177.962 176.870 -0.020 0.000 1.104 634 L CA -0.125 54.696 54.840 -0.031 0.000 0.866 634 L CB -0.343 41.694 42.059 -0.036 0.000 1.047 634 L HN 0.014 nan 8.230 nan 0.000 0.468 635 R N 1.172 121.658 120.500 -0.025 0.000 2.817 635 R HA 0.041 4.381 4.340 -0.000 0.000 0.264 635 R C -2.098 174.199 176.300 -0.004 0.000 1.009 635 R CA -1.449 54.642 56.100 -0.016 0.000 1.133 635 R CB -0.445 29.843 30.300 -0.021 0.000 1.013 635 R HN -0.157 nan 8.270 nan 0.000 0.453 636 P HA -0.089 nan 4.420 nan 0.000 0.263 636 P C 0.354 177.662 177.300 0.013 0.000 1.175 636 P CA 1.230 64.339 63.100 0.015 0.000 0.761 636 P CB 0.470 32.180 31.700 0.016 0.000 0.794 637 G N 1.814 110.629 108.800 0.025 0.000 2.157 637 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 637 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 637 G C 0.501 175.408 174.900 0.013 0.000 0.979 637 G CA 0.005 45.119 45.100 0.024 0.000 0.650 637 G HN 0.559 nan 8.290 nan 0.000 0.529 638 R N -1.281 119.222 120.500 0.005 0.000 2.841 638 R HA 0.588 4.928 4.340 -0.000 0.000 0.098 638 R C 0.212 176.503 176.300 -0.015 0.000 0.781 638 R CA -0.704 55.390 56.100 -0.011 0.000 0.587 638 R CB -0.045 30.238 30.300 -0.028 0.000 0.551 638 R HN 0.129 nan 8.270 nan 0.000 0.341 639 L N 3.220 124.426 121.223 -0.028 0.000 2.358 639 L HA 0.205 4.544 4.340 -0.000 0.000 0.274 639 L C 0.189 177.058 176.870 -0.002 0.000 1.136 639 L CA -0.108 54.712 54.840 -0.034 0.000 0.970 639 L CB 0.390 42.419 42.059 -0.049 0.000 1.314 639 L HN 0.470 nan 8.230 nan 0.000 0.427 640 D N 0.477 120.889 120.400 0.020 0.000 2.162 640 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 640 D C 0.532 176.869 176.300 0.062 0.000 0.967 640 D CA 1.002 55.026 54.000 0.041 0.000 0.840 640 D CB 0.490 41.324 40.800 0.057 0.000 0.972 640 D HN 0.522 nan 8.370 nan 0.000 0.482 641 Q N 1.721 121.566 119.800 0.075 0.000 2.423 641 Q HA 0.178 4.518 4.340 -0.000 0.000 0.235 641 Q C 0.092 176.169 176.000 0.128 0.000 1.100 641 Q CA -0.177 55.691 55.803 0.108 0.000 0.908 641 Q CB 1.118 29.935 28.738 0.131 0.000 1.312 641 Q HN 0.146 nan 8.270 nan 0.000 0.497 642 L N 3.747 125.065 121.223 0.160 0.000 2.455 642 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 642 L C 0.371 177.444 176.870 0.337 0.000 1.174 642 L CA 0.503 55.505 54.840 0.272 0.000 0.869 642 L CB 0.029 42.243 42.059 0.258 0.000 1.130 642 L HN 0.550 nan 8.230 nan 0.000 0.474 643 I N 4.296 125.117 120.570 0.419 0.000 2.512 643 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 643 I C -0.886 175.292 176.117 0.102 0.000 1.069 643 I CA -0.822 60.676 61.300 0.331 0.000 1.056 643 I CB 2.177 40.434 38.000 0.428 0.000 1.229 643 I HN 0.359 nan 8.210 nan 0.000 0.429 644 Y N 7.808 127.943 120.300 -0.276 0.000 2.336 644 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 644 Y C -0.666 175.026 175.900 -0.346 0.000 1.046 644 Y CA -0.691 56.978 58.100 -0.718 0.000 1.198 644 Y CB 0.790 38.963 38.460 -0.478 0.000 1.182 644 Y HN 0.387 nan 8.280 nan 0.000 0.502 645 I N 10.305 130.503 120.570 -0.619 0.000 2.347 645 I HA 0.322 4.492 4.170 -0.000 0.000 0.283 645 I C -2.179 173.449 176.117 -0.816 0.000 1.058 645 I CA -2.442 58.501 61.300 -0.595 0.000 1.202 645 I CB 0.892 38.643 38.000 -0.416 0.000 1.386 645 I HN 0.496 nan 8.210 nan 0.000 0.475 646 P HA 0.237 nan 4.420 nan 0.000 0.278 646 P C -0.164 176.894 177.300 -0.404 0.000 1.266 646 P CA -0.676 61.887 63.100 -0.894 0.000 0.807 646 P CB 1.016 32.309 31.700 -0.679 0.000 1.094 647 L N 1.895 122.973 121.223 -0.241 0.000 2.529 647 L HA 0.076 4.416 4.340 -0.000 0.000 0.287 647 L C -1.502 175.303 176.870 -0.109 0.000 1.241 647 L CA -0.584 54.176 54.840 -0.133 0.000 0.857 647 L CB -0.892 41.133 42.059 -0.056 0.000 1.113 647 L HN 0.361 nan 8.230 nan 0.000 0.504 648 P HA 0.106 nan 4.420 nan 0.000 0.276 648 P C -1.297 175.984 177.300 -0.032 0.000 1.230 648 P CA -0.588 62.477 63.100 -0.057 0.000 0.776 648 P CB 0.761 32.441 31.700 -0.034 0.000 0.888 649 D N 0.960 121.337 120.400 -0.039 0.000 2.433 649 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 649 D C 1.104 177.385 176.300 -0.031 0.000 1.226 649 D CA -0.358 53.626 54.000 -0.027 0.000 1.015 649 D CB 0.339 41.122 40.800 -0.027 0.000 1.091 649 D HN 0.134 nan 8.370 nan 0.000 0.527 650 E N -0.003 120.177 120.200 -0.033 0.000 2.164 650 E HA -0.331 4.019 4.350 -0.000 0.000 0.233 650 E C 1.780 178.353 176.600 -0.045 0.000 1.073 650 E CA 2.456 58.830 56.400 -0.044 0.000 0.941 650 E CB -0.314 29.363 29.700 -0.038 0.000 0.820 650 E HN 0.530 nan 8.360 nan 0.000 0.486 651 K N 0.041 120.419 120.400 -0.037 0.000 2.026 651 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 651 K C 2.459 179.038 176.600 -0.035 0.000 1.048 651 K CA 1.378 57.645 56.287 -0.034 0.000 0.929 651 K CB -0.254 32.228 32.500 -0.030 0.000 0.713 651 K HN -0.039 nan 8.250 nan 0.000 0.439 652 S N 1.091 116.769 115.700 -0.037 0.000 2.370 652 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 652 S C 1.876 176.457 174.600 -0.032 0.000 1.033 652 S CA 1.282 59.460 58.200 -0.037 0.000 1.011 652 S CB -0.211 62.962 63.200 -0.044 0.000 0.852 652 S HN 0.271 nan 8.310 nan 0.000 0.457 653 R N 0.456 120.936 120.500 -0.034 0.000 2.105 653 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 653 R C 2.216 178.495 176.300 -0.036 0.000 1.135 653 R CA 1.390 57.471 56.100 -0.032 0.000 0.967 653 R CB -0.744 29.526 30.300 -0.050 0.000 0.861 653 R HN 0.288 nan 8.270 nan 0.000 0.442 654 V N 1.130 121.019 119.914 -0.042 0.000 2.255 654 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 654 V C 2.537 178.616 176.094 -0.025 0.000 1.051 654 V CA 2.054 64.331 62.300 -0.038 0.000 1.018 654 V CB -0.944 30.857 31.823 -0.037 0.000 0.641 654 V HN 0.420 nan 8.190 nan 0.000 0.445 655 A N -0.009 122.798 122.820 -0.022 0.000 1.892 655 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 655 A C 2.207 179.788 177.584 -0.006 0.000 1.188 655 A CA 2.324 54.353 52.037 -0.014 0.000 0.631 655 A CB -0.699 18.291 19.000 -0.017 0.000 0.822 655 A HN 0.523 nan 8.150 nan 0.000 0.447 656 I N -0.584 119.982 120.570 -0.007 0.000 2.264 656 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 656 I C 2.413 178.539 176.117 0.015 0.000 1.111 656 I CA 1.145 62.447 61.300 0.003 0.000 1.382 656 I CB -0.317 37.684 38.000 0.003 0.000 1.060 656 I HN 0.327 nan 8.210 nan 0.000 0.418 657 L N 0.323 121.553 121.223 0.011 0.000 2.027 657 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 657 L C 2.638 179.524 176.870 0.027 0.000 1.074 657 L CA 1.454 56.310 54.840 0.026 0.000 0.745 657 L CB -0.521 41.537 42.059 -0.001 0.000 0.898 657 L HN 0.151 nan 8.230 nan 0.000 0.433 658 K N 0.068 120.473 120.400 0.008 0.000 2.009 658 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 658 K C 2.214 178.826 176.600 0.019 0.000 1.049 658 K CA 1.539 57.832 56.287 0.010 0.000 0.929 658 K CB -0.375 32.125 32.500 0.001 0.000 0.714 658 K HN 0.286 nan 8.250 nan 0.000 0.440 659 A N 1.962 124.792 122.820 0.016 0.000 1.908 659 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 659 A C 1.832 179.427 177.584 0.018 0.000 1.181 659 A CA 1.929 53.975 52.037 0.016 0.000 0.627 659 A CB -0.579 18.429 19.000 0.013 0.000 0.818 659 A HN 0.262 nan 8.150 nan 0.000 0.445 660 N N -0.824 117.892 118.700 0.027 0.000 2.512 660 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 660 N C 1.042 176.579 175.510 0.045 0.000 1.073 660 N CA 0.770 53.840 53.050 0.034 0.000 0.911 660 N CB -0.109 38.407 38.487 0.049 0.000 0.964 660 N HN 0.509 nan 8.380 nan 0.000 0.447 661 L N -1.074 120.180 121.223 0.052 0.000 2.858 661 L HA 0.286 4.626 4.340 -0.000 0.000 0.251 661 L C 1.735 178.630 176.870 0.042 0.000 1.149 661 L CA -0.137 54.741 54.840 0.064 0.000 0.955 661 L CB 0.277 42.399 42.059 0.105 0.000 1.289 661 L HN -0.060 nan 8.230 nan 0.000 0.542 662 R N 1.247 121.763 120.500 0.028 0.000 2.140 662 R HA -0.177 4.163 4.340 -0.000 0.000 0.250 662 R C 0.808 177.118 176.300 0.016 0.000 1.150 662 R CA 1.490 57.602 56.100 0.019 0.000 0.966 662 R CB -0.071 30.237 30.300 0.012 0.000 0.869 662 R HN 0.255 nan 8.270 nan 0.000 0.445 663 K N 0.355 120.763 120.400 0.013 0.000 2.969 663 K HA 0.196 4.516 4.320 -0.000 0.000 0.222 663 K C -0.775 175.832 176.600 0.011 0.000 1.172 663 K CA -0.096 56.196 56.287 0.007 0.000 1.192 663 K CB 1.141 33.640 32.500 -0.002 0.000 1.111 663 K HN -0.021 nan 8.250 nan 0.000 0.457 664 S N 1.279 116.992 115.700 0.021 0.000 2.546 664 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 664 S C -2.782 171.840 174.600 0.037 0.000 1.121 664 S CA -1.227 56.990 58.200 0.027 0.000 0.887 664 S CB 1.980 65.204 63.200 0.040 0.000 1.094 664 S HN 0.072 nan 8.310 nan 0.000 0.474 665 P HA 0.218 nan 4.420 nan 0.000 0.238 665 P C -0.430 176.913 177.300 0.071 0.000 1.794 665 P CA -0.440 62.686 63.100 0.043 0.000 1.088 665 P CB -0.491 31.228 31.700 0.031 0.000 1.923 666 V N 0.138 120.102 119.914 0.082 0.000 2.470 666 V HA 0.564 4.683 4.120 -0.000 0.000 0.276 666 V C 0.708 176.856 176.094 0.091 0.000 1.040 666 V CA -1.471 60.900 62.300 0.118 0.000 1.008 666 V CB -0.123 31.761 31.823 0.101 0.000 0.990 666 V HN 0.476 nan 8.190 nan 0.000 0.477 667 A N 4.409 127.300 122.820 0.117 0.000 2.531 667 A HA 0.209 4.529 4.320 -0.000 0.000 0.236 667 A C 1.308 178.919 177.584 0.044 0.000 1.062 667 A CA 0.229 52.315 52.037 0.080 0.000 0.760 667 A CB -0.043 19.017 19.000 0.100 0.000 0.995 667 A HN 1.007 nan 8.150 nan 0.000 0.501 668 K N 0.973 121.388 120.400 0.024 0.000 2.057 668 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 668 K C 1.385 177.979 176.600 -0.009 0.000 1.049 668 K CA 1.655 57.946 56.287 0.006 0.000 0.931 668 K CB -0.137 32.365 32.500 0.003 0.000 0.714 668 K HN 0.909 nan 8.250 nan 0.000 0.440 669 D N 1.351 121.746 120.400 -0.009 0.000 2.144 669 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 669 D C 0.599 176.871 176.300 -0.047 0.000 0.984 669 D CA 0.523 54.507 54.000 -0.027 0.000 0.834 669 D CB -0.674 40.111 40.800 -0.025 0.000 0.955 669 D HN -0.108 nan 8.370 nan 0.000 0.465 670 V N 2.293 122.181 119.914 -0.042 0.000 2.621 670 V HA -0.113 4.007 4.120 -0.000 0.000 0.300 670 V C 0.265 176.273 176.094 -0.143 0.000 1.031 670 V CA 0.522 62.760 62.300 -0.103 0.000 1.210 670 V CB -0.178 31.572 31.823 -0.121 0.000 0.864 670 V HN 0.187 nan 8.190 nan 0.000 0.477 671 D N 5.151 125.468 120.400 -0.139 0.000 2.396 671 D HA 0.278 4.918 4.640 -0.000 0.000 0.225 671 D C 0.738 176.993 176.300 -0.075 0.000 1.121 671 D CA -0.244 53.704 54.000 -0.087 0.000 0.853 671 D CB 1.166 41.926 40.800 -0.067 0.000 1.043 671 D HN 0.404 nan 8.370 nan 0.000 0.500 672 L N 2.733 123.893 121.223 -0.104 0.000 2.131 672 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 672 L C 1.785 178.627 176.870 -0.047 0.000 1.087 672 L CA 0.510 55.281 54.840 -0.115 0.000 0.767 672 L CB -0.131 41.855 42.059 -0.122 0.000 0.917 672 L HN 0.296 nan 8.230 nan 0.000 0.441 673 E N 0.053 120.245 120.200 -0.013 0.000 2.267 673 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 673 E C 1.703 178.317 176.600 0.022 0.000 0.998 673 E CA 1.249 57.648 56.400 -0.003 0.000 0.830 673 E CB -0.249 29.457 29.700 0.010 0.000 0.751 673 E HN 0.411 nan 8.360 nan 0.000 0.491 674 F N -0.015 119.878 119.950 -0.094 0.000 2.147 674 F HA 0.070 4.597 4.527 -0.000 0.000 0.291 674 F C 1.819 177.557 175.800 -0.104 0.000 1.093 674 F CA 0.679 58.626 58.000 -0.088 0.000 1.263 674 F CB -0.233 38.717 39.000 -0.084 0.000 1.036 674 F HN -0.062 nan 8.300 nan 0.000 0.481 675 L N 0.323 121.529 121.223 -0.028 0.000 2.051 675 L HA -0.328 4.012 4.340 -0.000 0.000 0.214 675 L C 2.696 179.408 176.870 -0.262 0.000 1.076 675 L CA 1.509 56.251 54.840 -0.162 0.000 0.758 675 L CB -0.940 41.054 42.059 -0.109 0.000 0.890 675 L HN 0.350 nan 8.230 nan 0.000 0.433 676 A N -0.594 122.110 122.820 -0.194 0.000 1.908 676 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 676 A C 2.184 179.633 177.584 -0.225 0.000 1.181 676 A CA 1.602 53.531 52.037 -0.180 0.000 0.627 676 A CB -0.323 18.610 19.000 -0.111 0.000 0.818 676 A HN 0.238 nan 8.150 nan 0.000 0.445 677 K N -0.942 119.290 120.400 -0.280 0.000 2.211 677 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 677 K C 1.534 177.914 176.600 -0.367 0.000 1.050 677 K CA 0.818 56.924 56.287 -0.301 0.000 0.945 677 K CB -0.350 31.951 32.500 -0.331 0.000 0.732 677 K HN 0.391 nan 8.250 nan 0.000 0.451 678 M N 0.846 120.155 119.600 -0.485 0.000 2.595 678 M HA -0.009 4.471 4.480 -0.000 0.000 0.248 678 M C 0.235 176.298 176.300 -0.394 0.000 1.119 678 M CA 0.531 55.564 55.300 -0.445 0.000 1.079 678 M CB -0.633 31.683 32.600 -0.472 0.000 1.472 678 M HN 0.004 nan 8.290 nan 0.000 0.501 679 T N -2.339 111.956 114.554 -0.432 0.000 2.841 679 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 679 T C 0.455 175.074 174.700 -0.136 0.000 1.000 679 T CA -0.827 60.888 62.100 -0.642 0.000 0.977 679 T CB 2.557 70.808 68.868 -1.027 0.000 0.979 679 T HN -0.016 nan 8.240 nan 0.000 0.446 680 N N 1.928 120.770 118.700 0.237 0.000 3.189 680 N HA 0.237 4.977 4.740 -0.000 0.000 0.204 680 N C 1.989 177.653 175.510 0.257 0.000 1.231 680 N CA 0.538 53.709 53.050 0.203 0.000 1.130 680 N CB -0.396 38.157 38.487 0.110 0.000 1.393 680 N HN 0.828 nan 8.380 nan 0.000 0.540 681 G N 0.812 109.733 108.800 0.201 0.000 2.842 681 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.203 681 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.203 681 G C -0.225 174.680 174.900 0.008 0.000 1.172 681 G CA 0.064 45.208 45.100 0.073 0.000 0.843 681 G HN 0.105 nan 8.290 nan 0.000 0.516 682 F N 1.977 121.921 119.950 -0.010 0.000 2.471 682 F HA 0.316 4.843 4.527 -0.000 0.000 0.365 682 F C 1.284 177.071 175.800 -0.022 0.000 1.095 682 F CA -0.630 57.365 58.000 -0.009 0.000 1.174 682 F CB 0.977 39.972 39.000 -0.009 0.000 1.105 682 F HN 0.075 nan 8.300 nan 0.000 0.535 683 S N 1.899 117.635 115.700 0.059 0.000 2.693 683 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 683 S C 1.365 176.002 174.600 0.062 0.000 1.192 683 S CA -0.373 57.841 58.200 0.023 0.000 0.994 683 S CB 1.411 64.591 63.200 -0.032 0.000 1.012 683 S HN 0.747 nan 8.310 nan 0.000 0.550 684 G N 0.762 109.575 108.800 0.021 0.000 2.469 684 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 684 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 684 G C 1.562 176.488 174.900 0.044 0.000 1.150 684 G CA 1.003 46.120 45.100 0.028 0.000 0.763 684 G HN 1.147 nan 8.290 nan 0.000 0.561 685 A N 1.340 124.174 122.820 0.024 0.000 1.865 685 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 685 A C 2.104 179.718 177.584 0.049 0.000 1.191 685 A CA 2.206 54.258 52.037 0.026 0.000 0.623 685 A CB -0.641 18.365 19.000 0.010 0.000 0.826 685 A HN 0.315 nan 8.150 nan 0.000 0.444 686 D N -0.083 120.345 120.400 0.047 0.000 2.158 686 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 686 D C 1.895 178.340 176.300 0.242 0.000 0.995 686 D CA 1.258 55.305 54.000 0.079 0.000 0.846 686 D CB -0.326 40.428 40.800 -0.078 0.000 0.941 686 D HN 0.495 nan 8.370 nan 0.000 0.456 687 L N 0.404 121.769 121.223 0.236 0.000 2.068 687 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 687 L C 2.587 179.546 176.870 0.148 0.000 1.076 687 L CA 1.041 56.007 54.840 0.210 0.000 0.753 687 L CB -0.633 41.509 42.059 0.139 0.000 0.910 687 L HN -0.034 nan 8.230 nan 0.000 0.439 688 T N -0.784 113.832 114.554 0.102 0.000 2.685 688 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 688 T C 1.748 176.488 174.700 0.067 0.000 1.034 688 T CA 1.861 64.004 62.100 0.071 0.000 1.149 688 T CB -0.218 68.676 68.868 0.044 0.000 0.860 688 T HN 0.241 nan 8.240 nan 0.000 0.449 689 E N 0.936 121.182 120.200 0.077 0.000 2.118 689 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 689 E C 1.912 178.555 176.600 0.072 0.000 0.992 689 E CA 1.116 57.554 56.400 0.063 0.000 0.804 689 E CB -0.582 29.160 29.700 0.070 0.000 0.741 689 E HN 0.587 nan 8.360 nan 0.000 0.458 690 I N -0.287 120.359 120.570 0.127 0.000 2.090 690 I HA -0.384 3.785 4.170 -0.000 0.000 0.236 690 I C 2.470 178.614 176.117 0.044 0.000 1.064 690 I CA 1.278 62.658 61.300 0.133 0.000 1.324 690 I CB -0.524 37.603 38.000 0.211 0.000 1.044 690 I HN 0.228 nan 8.210 nan 0.000 0.399 691 C N 0.227 119.575 119.300 0.080 0.000 2.376 691 C HA -0.256 4.204 4.460 -0.000 0.000 0.275 691 C C 2.832 177.754 174.990 -0.114 0.000 1.200 691 C CA 1.065 60.076 59.018 -0.012 0.000 1.756 691 C CB -1.386 26.407 27.740 0.088 0.000 2.050 691 C HN 0.531 nan 8.230 nan 0.000 0.460 692 Q N 0.120 119.888 119.800 -0.053 0.000 2.077 692 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 692 Q C 2.525 178.456 176.000 -0.115 0.000 0.989 692 Q CA 1.759 57.518 55.803 -0.074 0.000 0.853 692 Q CB -0.222 28.491 28.738 -0.042 0.000 0.907 692 Q HN 0.693 nan 8.270 nan 0.000 0.418 693 R N 0.011 120.448 120.500 -0.105 0.000 2.105 693 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 693 R C 2.268 178.460 176.300 -0.181 0.000 1.135 693 R CA 1.155 57.176 56.100 -0.132 0.000 0.967 693 R CB -0.484 29.760 30.300 -0.094 0.000 0.861 693 R HN 0.200 nan 8.270 nan 0.000 0.442 694 A N 1.135 123.798 122.820 -0.261 0.000 1.877 694 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 694 A C 2.469 179.820 177.584 -0.388 0.000 1.186 694 A CA 1.430 53.216 52.037 -0.419 0.000 0.620 694 A CB -0.903 17.522 19.000 -0.957 0.000 0.822 694 A HN 0.442 nan 8.150 nan 0.000 0.443 695 C N -0.730 118.385 119.300 -0.307 0.000 2.413 695 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 695 C C 2.706 177.557 174.990 -0.232 0.000 1.224 695 C CA 1.455 60.327 59.018 -0.244 0.000 1.732 695 C CB -1.093 26.554 27.740 -0.156 0.000 2.050 695 C HN 0.637 nan 8.230 nan 0.000 0.463 696 K N 0.179 120.469 120.400 -0.183 0.000 2.160 696 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 696 K C 1.766 178.262 176.600 -0.174 0.000 1.047 696 K CA 1.212 57.407 56.287 -0.153 0.000 0.930 696 K CB -0.253 32.167 32.500 -0.132 0.000 0.720 696 K HN 0.525 nan 8.250 nan 0.000 0.450 697 L N -0.179 120.910 121.223 -0.224 0.000 2.044 697 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 697 L C 2.537 179.185 176.870 -0.370 0.000 1.075 697 L CA 1.031 55.744 54.840 -0.212 0.000 0.747 697 L CB -0.510 41.480 42.059 -0.115 0.000 0.903 697 L HN 0.203 nan 8.230 nan 0.000 0.435 698 A N 0.525 122.906 122.820 -0.732 0.000 1.865 698 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 698 A C 2.175 179.608 177.584 -0.252 0.000 1.191 698 A CA 1.744 53.357 52.037 -0.707 0.000 0.623 698 A CB -0.781 17.854 19.000 -0.609 0.000 0.826 698 A HN 0.337 nan 8.150 nan 0.000 0.444 699 I N -0.744 119.711 120.570 -0.193 0.000 2.091 699 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 699 I C 2.740 178.811 176.117 -0.078 0.000 1.061 699 I CA 1.993 63.228 61.300 -0.108 0.000 1.317 699 I CB -0.397 37.545 38.000 -0.095 0.000 1.031 699 I HN 0.407 nan 8.210 nan 0.000 0.401 700 R N 0.878 121.329 120.500 -0.082 0.000 2.127 700 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 700 R C 2.104 178.391 176.300 -0.022 0.000 1.134 700 R CA 1.578 57.650 56.100 -0.048 0.000 0.975 700 R CB -0.233 30.038 30.300 -0.049 0.000 0.865 700 R HN 0.381 nan 8.270 nan 0.000 0.447 701 E N 0.132 120.322 120.200 -0.018 0.000 2.158 701 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 701 E C 1.742 178.362 176.600 0.034 0.000 0.982 701 E CA 1.079 57.508 56.400 0.047 0.000 0.823 701 E CB 0.097 29.902 29.700 0.175 0.000 0.766 701 E HN 0.346 nan 8.360 nan 0.000 0.468 702 S N 0.688 116.390 115.700 0.002 0.000 2.317 702 S HA -0.067 4.403 4.470 -0.000 0.000 0.212 702 S C 2.148 176.747 174.600 -0.001 0.000 1.030 702 S CA 0.802 59.004 58.200 0.003 0.000 0.970 702 S CB -0.438 62.754 63.200 -0.013 0.000 0.928 702 S HN 0.226 nan 8.310 nan 0.000 0.451 703 I N 1.833 122.397 120.570 -0.011 0.000 2.381 703 I HA -0.233 3.937 4.170 -0.000 0.000 0.255 703 I C 2.710 178.825 176.117 -0.004 0.000 1.140 703 I CA 1.787 63.081 61.300 -0.010 0.000 1.404 703 I CB -0.491 37.499 38.000 -0.016 0.000 1.075 703 I HN 0.570 nan 8.210 nan 0.000 0.433 704 E N 0.941 121.141 120.200 0.000 0.000 2.017 704 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 704 E C 2.357 178.962 176.600 0.008 0.000 0.997 704 E CA 2.036 58.439 56.400 0.006 0.000 0.804 704 E CB -0.011 29.697 29.700 0.012 0.000 0.757 704 E HN 0.546 nan 8.360 nan 0.000 0.448 705 S N 0.407 116.114 115.700 0.011 0.000 2.370 705 S HA -0.252 4.217 4.470 -0.000 0.000 0.226 705 S C 1.739 176.344 174.600 0.007 0.000 1.033 705 S CA 1.580 59.787 58.200 0.011 0.000 1.011 705 S CB -0.493 62.716 63.200 0.016 0.000 0.852 705 S HN 0.339 nan 8.310 nan 0.000 0.457 706 E N 1.334 121.537 120.200 0.005 0.000 2.007 706 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 706 E C 0.984 177.585 176.600 0.002 0.000 0.999 706 E CA 0.988 57.390 56.400 0.003 0.000 0.811 706 E CB -0.366 29.334 29.700 0.001 0.000 0.762 706 E HN 0.474 nan 8.360 nan 0.000 0.450 729 P HA 0.791 nan 4.420 nan 0.000 0.270 729 P C -1.030 176.289 177.300 0.033 0.000 1.551 729 P CA 0.328 63.443 63.100 0.024 0.000 1.049 729 P CB 1.136 32.840 31.700 0.007 0.000 1.397 730 E N 2.428 122.663 120.200 0.058 0.000 2.294 730 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 730 E C -0.611 176.059 176.600 0.117 0.000 0.896 730 E CA -0.572 55.870 56.400 0.070 0.000 0.802 730 E CB 1.348 31.088 29.700 0.066 0.000 1.267 730 E HN 0.273 nan 8.360 nan 0.000 0.406 731 I N 4.339 124.973 120.570 0.107 0.000 2.578 731 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 731 I C 0.168 176.462 176.117 0.296 0.000 1.126 731 I CA 0.563 61.953 61.300 0.150 0.000 1.380 731 I CB -0.515 37.496 38.000 0.019 0.000 1.408 731 I HN 0.609 nan 8.210 nan 0.000 0.532 732 R N 5.818 126.573 120.500 0.425 0.000 2.939 732 R HA 0.516 4.856 4.340 -0.000 0.000 0.254 732 R C 1.082 177.535 176.300 0.256 0.000 1.123 732 R CA -0.849 55.407 56.100 0.260 0.000 1.020 732 R CB 0.981 31.345 30.300 0.106 0.000 1.206 732 R HN 0.499 nan 8.270 nan 0.000 0.491 733 R N 0.575 121.167 120.500 0.154 0.000 2.168 733 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 733 R C 1.233 177.617 176.300 0.141 0.000 1.123 733 R CA 2.913 59.094 56.100 0.136 0.000 0.928 733 R CB -0.784 29.534 30.300 0.030 0.000 0.873 733 R HN 0.909 nan 8.270 nan 0.000 0.434 734 D N -1.344 119.057 120.400 0.002 0.000 2.263 734 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 734 D C 1.539 177.842 176.300 0.004 0.000 0.971 734 D CA 1.489 55.472 54.000 -0.028 0.000 0.867 734 D CB -0.579 40.150 40.800 -0.118 0.000 0.929 734 D HN 0.616 nan 8.370 nan 0.000 0.492 735 H N -0.564 118.552 119.070 0.076 0.000 2.333 735 H HA 0.024 4.580 4.556 -0.000 0.000 0.302 735 H C 1.742 177.061 175.328 -0.015 0.000 1.075 735 H CA 1.033 57.079 56.048 -0.003 0.000 1.348 735 H CB -0.175 29.536 29.762 -0.085 0.000 1.393 735 H HN 0.022 nan 8.280 nan 0.000 0.509 736 F N 1.488 121.541 119.950 0.170 0.000 2.134 736 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 736 F C 2.335 178.200 175.800 0.109 0.000 1.097 736 F CA 1.344 59.416 58.000 0.119 0.000 1.264 736 F CB -0.164 38.891 39.000 0.092 0.000 1.001 736 F HN 0.217 nan 8.300 nan 0.000 0.479 737 E N -0.284 120.088 120.200 0.286 0.000 2.038 737 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 737 E C 2.169 178.869 176.600 0.166 0.000 1.000 737 E CA 1.374 57.886 56.400 0.187 0.000 0.803 737 E CB -0.366 29.405 29.700 0.118 0.000 0.750 737 E HN 0.387 nan 8.360 nan 0.000 0.448 738 E N 0.284 120.578 120.200 0.157 0.000 2.204 738 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 738 E C 1.939 178.683 176.600 0.242 0.000 0.989 738 E CA 0.655 57.160 56.400 0.176 0.000 0.824 738 E CB 0.074 29.868 29.700 0.157 0.000 0.756 738 E HN 0.189 nan 8.360 nan 0.000 0.477 739 A N 0.734 123.667 122.820 0.190 0.000 1.969 739 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 739 A C 2.056 179.797 177.584 0.262 0.000 1.169 739 A CA 0.938 53.083 52.037 0.180 0.000 0.635 739 A CB -0.273 18.751 19.000 0.039 0.000 0.810 739 A HN 0.172 nan 8.150 nan 0.000 0.445 740 M N -0.306 119.432 119.600 0.230 0.000 2.358 740 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 740 M C 1.693 178.092 176.300 0.165 0.000 1.064 740 M CA 0.904 56.323 55.300 0.198 0.000 1.093 740 M CB -1.068 31.631 32.600 0.164 0.000 1.401 740 M HN 0.311 nan 8.290 nan 0.000 0.440 741 R N -0.715 119.875 120.500 0.151 0.000 2.341 741 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 741 R C 0.251 176.383 176.300 -0.281 0.000 1.082 741 R CA 0.819 56.880 56.100 -0.065 0.000 1.017 741 R CB -0.363 29.854 30.300 -0.138 0.000 0.860 741 R HN 0.324 nan 8.270 nan 0.000 0.473 742 F N -0.597 119.398 119.950 0.075 0.000 2.835 742 F HA 0.370 4.897 4.527 0.000 0.000 0.342 742 F C 0.403 176.261 175.800 0.096 0.000 1.202 742 F CA -0.775 57.266 58.000 0.069 0.000 1.240 742 F CB 0.355 39.385 39.000 0.049 0.000 1.005 742 F HN -0.211 nan 8.300 nan 0.000 0.507 743 A N 1.321 124.299 122.820 0.264 0.000 2.362 743 A HA 0.662 4.982 4.320 -0.000 0.000 0.276 743 A C 0.483 178.206 177.584 0.231 0.000 1.153 743 A CA -0.324 51.909 52.037 0.326 0.000 0.813 743 A CB 0.556 19.822 19.000 0.443 0.000 1.081 743 A HN 0.238 nan 8.150 nan 0.000 0.507 744 R N 1.067 121.618 120.500 0.086 0.000 2.810 744 R HA 0.566 4.906 4.340 -0.000 0.000 0.245 744 R C -0.632 175.385 176.300 -0.471 0.000 1.168 744 R CA -0.689 55.358 56.100 -0.088 0.000 1.096 744 R CB 1.322 31.592 30.300 -0.051 0.000 1.259 744 R HN 0.818 nan 8.270 nan 0.000 0.518 745 R N -0.148 120.098 120.500 -0.422 0.000 2.409 745 R HA 0.169 4.509 4.340 -0.000 0.000 0.313 745 R C 1.181 177.316 176.300 -0.275 0.000 0.953 745 R CA -0.238 55.515 56.100 -0.578 0.000 0.849 745 R CB 1.744 31.783 30.300 -0.434 0.000 1.171 745 R HN 0.788 nan 8.270 nan 0.000 0.458 746 S N 1.285 116.846 115.700 -0.232 0.000 2.368 746 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 746 S C 0.983 175.548 174.600 -0.058 0.000 1.029 746 S CA 0.411 58.549 58.200 -0.104 0.000 0.988 746 S CB -0.036 63.126 63.200 -0.065 0.000 0.838 746 S HN 0.287 nan 8.310 nan 0.000 0.462 747 V N 3.128 123.005 119.914 -0.063 0.000 2.407 747 V HA 0.594 4.714 4.120 -0.000 0.000 0.278 747 V C 0.444 176.539 176.094 0.002 0.000 1.037 747 V CA -0.596 61.706 62.300 0.004 0.000 0.900 747 V CB 0.875 32.710 31.823 0.019 0.000 0.983 747 V HN 0.547 nan 8.190 nan 0.000 0.459 748 S N 1.692 117.410 115.700 0.030 0.000 2.616 748 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 748 S C 0.856 175.480 174.600 0.041 0.000 1.234 748 S CA -0.150 58.064 58.200 0.023 0.000 1.028 748 S CB 1.329 64.540 63.200 0.019 0.000 0.988 748 S HN 0.805 nan 8.310 nan 0.000 0.522 749 D N 2.759 123.176 120.400 0.029 0.000 2.149 749 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 749 D C 1.474 177.787 176.300 0.022 0.000 1.001 749 D CA 1.875 55.893 54.000 0.030 0.000 0.849 749 D CB -0.667 40.145 40.800 0.020 0.000 0.939 749 D HN 0.636 nan 8.370 nan 0.000 0.449 750 N N 1.173 119.879 118.700 0.010 0.000 2.036 750 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 750 N C 1.271 176.765 175.510 -0.027 0.000 1.037 750 N CA 1.642 54.684 53.050 -0.013 0.000 0.855 750 N CB -0.448 38.032 38.487 -0.012 0.000 1.033 750 N HN 0.299 nan 8.380 nan 0.000 0.423 751 D N 1.390 121.800 120.400 0.016 0.000 2.092 751 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 751 D C 2.262 178.640 176.300 0.130 0.000 0.994 751 D CA 0.699 54.725 54.000 0.043 0.000 0.828 751 D CB -0.483 40.419 40.800 0.169 0.000 0.963 751 D HN 0.306 nan 8.370 nan 0.000 0.450 752 I N 0.965 121.645 120.570 0.184 0.000 2.118 752 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 752 I C 2.684 178.876 176.117 0.126 0.000 1.070 752 I CA 1.230 62.669 61.300 0.231 0.000 1.327 752 I CB -0.274 37.803 38.000 0.128 0.000 1.034 752 I HN -0.088 nan 8.210 nan 0.000 0.405 753 R N 0.908 121.418 120.500 0.016 0.000 2.112 753 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 753 R C 2.364 178.547 176.300 -0.195 0.000 1.137 753 R CA 1.896 57.960 56.100 -0.060 0.000 0.944 753 R CB -0.418 29.844 30.300 -0.064 0.000 0.857 753 R HN 0.366 nan 8.270 nan 0.000 0.435 754 K N -0.529 119.674 120.400 -0.328 0.000 2.113 754 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 754 K C 2.002 177.877 176.600 -1.209 0.000 1.047 754 K CA 1.777 57.597 56.287 -0.777 0.000 0.928 754 K CB -0.228 31.805 32.500 -0.779 0.000 0.716 754 K HN 0.258 nan 8.250 nan 0.000 0.446 755 Y N 1.472 121.462 120.300 -0.517 0.000 2.224 755 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 755 Y C 2.334 178.093 175.900 -0.235 0.000 1.146 755 Y CA 0.912 58.875 58.100 -0.229 0.000 1.182 755 Y CB -0.026 38.542 38.460 0.180 0.000 0.983 755 Y HN 0.067 nan 8.280 nan 0.000 0.524 756 E N 0.010 120.172 120.200 -0.063 0.000 2.077 756 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 756 E C 2.112 178.641 176.600 -0.119 0.000 0.989 756 E CA 1.393 57.742 56.400 -0.085 0.000 0.800 756 E CB -0.525 29.157 29.700 -0.029 0.000 0.746 756 E HN 0.549 nan 8.360 nan 0.000 0.452 757 M N 0.004 119.482 119.600 -0.203 0.000 2.065 757 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 757 M C 2.560 178.840 176.300 -0.033 0.000 1.069 757 M CA 1.520 56.726 55.300 -0.155 0.000 1.110 757 M CB -1.452 31.011 32.600 -0.228 0.000 1.328 757 M HN 0.042 nan 8.290 nan 0.000 0.405 758 F N 1.286 121.191 119.950 -0.075 0.000 2.065 758 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 758 F C 2.871 178.605 175.800 -0.110 0.000 1.112 758 F CA 0.792 58.729 58.000 -0.106 0.000 1.212 758 F CB -0.838 38.104 39.000 -0.097 0.000 0.975 758 F HN 0.230 nan 8.300 nan 0.000 0.476 759 A N -0.518 122.351 122.820 0.081 0.000 2.019 759 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 759 A C 2.129 179.712 177.584 -0.003 0.000 1.164 759 A CA 1.664 53.686 52.037 -0.024 0.000 0.644 759 A CB -0.784 17.950 19.000 -0.444 0.000 0.805 759 A HN 0.505 nan 8.150 nan 0.000 0.449 760 Q N -0.496 119.298 119.800 -0.008 0.000 1.969 760 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 760 Q C 2.437 178.445 176.000 0.014 0.000 0.978 760 Q CA 2.519 58.323 55.803 0.003 0.000 0.830 760 Q CB -0.331 28.403 28.738 -0.007 0.000 0.896 760 Q HN 0.790 nan 8.270 nan 0.000 0.431 761 T N -0.486 114.076 114.554 0.013 0.000 2.652 761 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 761 T C 1.987 176.686 174.700 -0.001 0.000 1.039 761 T CA 1.469 63.572 62.100 0.006 0.000 1.153 761 T CB -0.674 68.197 68.868 0.005 0.000 0.863 761 T HN 0.273 nan 8.240 nan 0.000 0.428 762 L N 0.569 121.782 121.223 -0.018 0.000 2.127 762 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 762 L C 1.969 178.855 176.870 0.026 0.000 1.089 762 L CA 1.048 55.855 54.840 -0.055 0.000 0.757 762 L CB -0.430 41.490 42.059 -0.232 0.000 0.899 762 L HN 0.408 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.841 119.800 0.068 0.000 2.315 763 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 763 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 763 Q CB 0.000 28.820 28.738 0.136 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481