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_K 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 0.000 177.608 177.584 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 1.648 122.896 121.223 0.043 0.000 2.513 464 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 464 L C 1.118 178.010 176.870 0.037 0.000 1.187 464 L CA 0.267 55.135 54.840 0.047 0.000 0.895 464 L CB 0.216 42.305 42.059 0.051 0.000 1.147 464 L HN 0.546 nan 8.230 nan 0.000 0.483 465 R N 2.976 123.499 120.500 0.038 0.000 2.924 465 R HA -0.050 4.290 4.340 -0.000 0.000 0.272 465 R C -0.323 175.990 176.300 0.021 0.000 1.012 465 R CA -0.332 55.785 56.100 0.029 0.000 1.171 465 R CB 0.423 30.741 30.300 0.031 0.000 1.086 465 R HN 0.707 nan 8.270 nan 0.000 0.489 466 E N 0.641 120.851 120.200 0.015 0.000 2.229 466 E HA 0.100 4.450 4.350 -0.000 0.000 0.283 466 E C -1.136 175.464 176.600 0.000 0.000 1.030 466 E CA -0.009 56.397 56.400 0.009 0.000 0.836 466 E CB 1.202 30.908 29.700 0.009 0.000 1.068 466 E HN 0.448 nan 8.360 nan 0.000 0.401 467 T N 4.090 118.639 114.554 -0.008 0.000 2.769 467 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 467 T C -0.384 174.300 174.700 -0.027 0.000 0.931 467 T CA -0.286 61.797 62.100 -0.029 0.000 1.139 467 T CB 0.199 69.043 68.868 -0.039 0.000 0.881 467 T HN 0.205 nan 8.240 nan 0.000 0.532 468 V N 5.990 125.886 119.914 -0.029 0.000 2.311 468 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 468 V C 0.422 176.508 176.094 -0.014 0.000 1.022 468 V CA -0.754 61.539 62.300 -0.011 0.000 0.830 468 V CB 1.115 32.942 31.823 0.008 0.000 1.012 468 V HN 0.704 nan 8.190 nan 0.000 0.452 469 V N 5.534 125.441 119.914 -0.011 0.000 2.881 469 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 469 V C 0.227 176.341 176.094 0.033 0.000 1.070 469 V CA -0.240 62.061 62.300 0.000 0.000 1.074 469 V CB 1.091 32.911 31.823 -0.005 0.000 1.012 469 V HN 1.064 nan 8.190 nan 0.000 0.482 470 E N 1.431 121.671 120.200 0.067 0.000 2.416 470 E HA 0.591 4.941 4.350 -0.000 0.000 0.280 470 E C -2.077 174.565 176.600 0.071 0.000 1.055 470 E CA -0.989 55.453 56.400 0.070 0.000 0.825 470 E CB 2.062 31.820 29.700 0.096 0.000 1.312 470 E HN 0.233 nan 8.360 nan 0.000 0.452 471 V N 0.973 120.900 119.914 0.022 0.000 2.370 471 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 471 V C -2.271 173.782 176.094 -0.068 0.000 1.029 471 V CA -1.915 60.380 62.300 -0.009 0.000 0.870 471 V CB 0.690 32.500 31.823 -0.021 0.000 0.984 471 V HN 0.579 nan 8.190 nan 0.000 0.451 472 P HA 0.040 nan 4.420 nan 0.000 0.261 472 P C 0.877 178.046 177.300 -0.219 0.000 1.203 472 P CA -0.009 62.919 63.100 -0.286 0.000 0.767 472 P CB 0.550 32.008 31.700 -0.404 0.000 0.785 473 Q N 3.141 122.822 119.800 -0.198 0.000 2.224 473 Q HA -0.049 4.290 4.340 -0.000 0.000 0.203 473 Q C 0.442 176.342 176.000 -0.167 0.000 0.970 473 Q CA 1.131 56.844 55.803 -0.149 0.000 0.865 473 Q CB -0.446 28.221 28.738 -0.118 0.000 0.922 473 Q HN 0.349 nan 8.270 nan 0.000 0.445 474 V N 2.180 121.958 119.914 -0.226 0.000 2.532 474 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 474 V C -0.198 175.724 176.094 -0.287 0.000 1.041 474 V CA 0.265 62.431 62.300 -0.224 0.000 0.926 474 V CB 1.727 33.412 31.823 -0.230 0.000 0.992 474 V HN 0.604 nan 8.190 nan 0.000 0.457 475 T N 1.715 116.122 114.554 -0.246 0.000 2.883 475 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 475 T C 0.479 175.030 174.700 -0.248 0.000 1.041 475 T CA -0.335 61.566 62.100 -0.331 0.000 1.007 475 T CB 1.084 69.843 68.868 -0.182 0.000 1.220 475 T HN 0.661 nan 8.240 nan 0.000 0.552 476 W N 0.513 121.785 121.300 -0.047 0.000 2.341 476 W HA -0.004 4.656 4.660 0.000 0.000 0.283 476 W C 2.251 178.745 176.519 -0.042 0.000 1.215 476 W CA 0.868 58.186 57.345 -0.044 0.000 1.211 476 W CB -0.497 28.945 29.460 -0.031 0.000 1.131 476 W HN 0.810 nan 8.180 nan 0.000 0.552 477 E N 0.215 120.512 120.200 0.162 0.000 2.153 477 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 477 E C 1.325 177.953 176.600 0.047 0.000 0.988 477 E CA 1.340 57.794 56.400 0.089 0.000 0.811 477 E CB -0.357 29.374 29.700 0.052 0.000 0.746 477 E HN 0.418 nan 8.360 nan 0.000 0.466 478 D N 0.317 120.727 120.400 0.016 0.000 2.363 478 D HA -0.004 4.636 4.640 -0.000 0.000 0.226 478 D C 0.402 176.701 176.300 -0.002 0.000 1.020 478 D CA 0.603 54.597 54.000 -0.009 0.000 0.892 478 D CB 0.380 41.152 40.800 -0.048 0.000 0.900 478 D HN 0.199 nan 8.370 nan 0.000 0.531 479 I N 1.428 122.016 120.570 0.030 0.000 2.330 479 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 479 I C 0.758 176.893 176.117 0.030 0.000 1.001 479 I CA -0.678 60.639 61.300 0.030 0.000 1.193 479 I CB 1.875 39.921 38.000 0.075 0.000 1.345 479 I HN -0.235 nan 8.210 nan 0.000 0.461 480 G N 4.257 113.060 108.800 0.004 0.000 2.355 480 G HA2 0.510 4.470 3.960 -0.000 0.000 0.276 480 G HA3 0.510 4.470 3.960 -0.000 0.000 0.276 480 G C 0.421 175.310 174.900 -0.019 0.000 1.198 480 G CA 0.483 45.581 45.100 -0.004 0.000 0.876 480 G HN 1.006 nan 8.290 nan 0.000 0.478 481 G N 1.063 109.849 108.800 -0.022 0.000 2.642 481 G HA2 0.035 3.995 3.960 -0.000 0.000 0.231 481 G HA3 0.035 3.995 3.960 -0.000 0.000 0.231 481 G C 0.475 175.345 174.900 -0.050 0.000 1.338 481 G CA -0.250 44.826 45.100 -0.040 0.000 0.883 481 G HN 1.831 nan 8.290 nan 0.000 0.570 482 L N -1.715 119.467 121.223 -0.069 0.000 3.730 482 L HA -0.186 4.154 4.340 -0.000 0.000 0.410 482 L C 1.808 178.627 176.870 -0.086 0.000 1.234 482 L CA 1.088 55.878 54.840 -0.083 0.000 0.911 482 L CB -1.192 40.814 42.059 -0.090 0.000 1.942 482 L HN 0.708 nan 8.230 nan 0.000 0.860 483 E N 0.914 121.063 120.200 -0.085 0.000 2.051 483 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 483 E C 1.722 178.250 176.600 -0.121 0.000 0.991 483 E CA 1.707 58.040 56.400 -0.112 0.000 0.799 483 E CB -0.177 29.468 29.700 -0.091 0.000 0.748 483 E HN 0.791 nan 8.360 nan 0.000 0.449 484 D N 1.018 121.368 120.400 -0.084 0.000 2.149 484 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 484 D C 2.064 178.325 176.300 -0.064 0.000 1.001 484 D CA 2.265 56.226 54.000 -0.066 0.000 0.849 484 D CB -0.805 39.971 40.800 -0.040 0.000 0.939 484 D HN 0.304 nan 8.370 nan 0.000 0.449 485 V N -0.978 118.901 119.914 -0.059 0.000 2.407 485 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 485 V C 2.421 178.486 176.094 -0.048 0.000 1.041 485 V CA 1.165 63.453 62.300 -0.020 0.000 1.040 485 V CB -0.831 30.986 31.823 -0.009 0.000 0.671 485 V HN -0.064 nan 8.190 nan 0.000 0.455 486 K N 0.649 120.962 120.400 -0.144 0.000 2.044 486 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 486 K C 2.485 178.844 176.600 -0.401 0.000 1.049 486 K CA 2.472 58.529 56.287 -0.384 0.000 0.927 486 K CB -0.402 31.727 32.500 -0.617 0.000 0.713 486 K HN 0.528 nan 8.250 nan 0.000 0.443 487 R N 1.171 121.498 120.500 -0.289 0.000 2.083 487 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 487 R C 2.237 178.427 176.300 -0.184 0.000 1.137 487 R CA 1.585 57.550 56.100 -0.224 0.000 0.951 487 R CB -0.059 30.150 30.300 -0.152 0.000 0.851 487 R HN 0.100 nan 8.270 nan 0.000 0.434 488 E N 0.744 120.877 120.200 -0.112 0.000 2.110 488 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 488 E C 2.047 178.621 176.600 -0.043 0.000 0.988 488 E CA 1.153 57.514 56.400 -0.065 0.000 0.804 488 E CB -0.135 29.570 29.700 0.008 0.000 0.745 488 E HN 0.431 nan 8.360 nan 0.000 0.458 489 L N 0.416 121.649 121.223 0.017 0.000 2.017 489 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 489 L C 2.729 179.600 176.870 0.001 0.000 1.073 489 L CA 1.276 56.179 54.840 0.106 0.000 0.745 489 L CB -0.295 41.930 42.059 0.276 0.000 0.894 489 L HN 0.177 nan 8.230 nan 0.000 0.432 490 Q N -0.199 119.559 119.800 -0.069 0.000 2.061 490 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 490 Q C 1.946 177.704 176.000 -0.403 0.000 0.984 490 Q CA 1.712 57.443 55.803 -0.120 0.000 0.846 490 Q CB -0.140 28.528 28.738 -0.116 0.000 0.902 490 Q HN 0.532 nan 8.270 nan 0.000 0.421 491 E N 0.198 120.013 120.200 -0.641 0.000 2.396 491 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 491 E C 1.635 178.051 176.600 -0.306 0.000 1.023 491 E CA 0.588 56.444 56.400 -0.905 0.000 0.857 491 E CB 0.050 29.404 29.700 -0.576 0.000 0.775 491 E HN 0.366 nan 8.360 nan 0.000 0.525 492 L N -0.333 120.779 121.223 -0.185 0.000 2.515 492 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 492 L C 2.047 178.752 176.870 -0.275 0.000 1.079 492 L CA 0.170 54.947 54.840 -0.105 0.000 0.857 492 L CB 0.458 42.504 42.059 -0.022 0.000 1.050 492 L HN 0.099 nan 8.230 nan 0.000 0.476 493 V N -5.508 114.228 119.914 -0.298 0.000 3.090 493 V HA 0.104 4.224 4.120 -0.000 0.000 0.237 493 V C 2.009 178.030 176.094 -0.122 0.000 1.209 493 V CA -0.175 61.910 62.300 -0.359 0.000 1.209 493 V CB -0.094 31.455 31.823 -0.457 0.000 0.971 493 V HN 0.149 nan 8.190 nan 0.000 0.477 494 Q N 0.351 120.164 119.800 0.021 0.000 1.965 494 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 494 Q C 2.292 178.480 176.000 0.313 0.000 0.981 494 Q CA 2.505 58.427 55.803 0.198 0.000 0.834 494 Q CB -0.678 28.280 28.738 0.368 0.000 0.900 494 Q HN 0.801 nan 8.270 nan 0.000 0.426 495 Y N 1.207 121.573 120.300 0.109 0.000 2.114 495 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 495 Y C -0.174 175.695 175.900 -0.052 0.000 1.165 495 Y CA 0.922 59.171 58.100 0.249 0.000 1.148 495 Y CB -1.560 37.149 38.460 0.414 0.000 0.972 495 Y HN 0.275 nan 8.280 nan 0.000 0.504 496 P HA -0.158 nan 4.420 nan 0.000 0.218 496 P C 1.736 178.810 177.300 -0.375 0.000 1.148 496 P CA 1.418 63.920 63.100 -0.995 0.000 0.822 496 P CB -0.079 31.161 31.700 -0.768 0.000 0.784 497 V N 0.161 119.975 119.914 -0.167 0.000 2.446 497 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 497 V C 1.997 178.054 176.094 -0.061 0.000 1.039 497 V CA 1.712 63.958 62.300 -0.089 0.000 1.045 497 V CB -0.715 31.073 31.823 -0.059 0.000 0.681 497 V HN 0.003 nan 8.190 nan 0.000 0.459 498 E N -1.338 118.844 120.200 -0.029 0.000 2.479 498 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 498 E C 0.148 176.511 176.600 -0.395 0.000 1.049 498 E CA 0.136 56.446 56.400 -0.151 0.000 0.870 498 E CB 0.183 29.817 29.700 -0.109 0.000 0.944 498 E HN 0.662 nan 8.360 nan 0.000 0.492 499 H N -1.270 117.817 119.070 0.029 0.000 2.901 499 H HA 0.141 4.697 4.556 -0.000 0.000 0.227 499 H C -2.084 173.331 175.328 0.145 0.000 1.390 499 H CA -1.304 54.795 56.048 0.085 0.000 1.120 499 H CB 0.806 30.639 29.762 0.117 0.000 2.131 499 H HN 0.086 nan 8.280 nan 0.000 0.549 500 P HA -0.181 nan 4.420 nan 0.000 0.218 500 P C 1.489 178.902 177.300 0.189 0.000 1.146 500 P CA 1.419 64.579 63.100 0.099 0.000 0.813 500 P CB 0.286 32.001 31.700 0.024 0.000 0.778 501 D N 0.420 120.914 120.400 0.156 0.000 2.116 501 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 501 D C 1.535 177.932 176.300 0.163 0.000 0.998 501 D CA 1.646 55.723 54.000 0.129 0.000 0.836 501 D CB -0.908 39.943 40.800 0.085 0.000 0.951 501 D HN 0.120 nan 8.370 nan 0.000 0.449 502 K N -0.559 119.995 120.400 0.257 0.000 2.148 502 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 502 K C 2.072 178.855 176.600 0.304 0.000 1.050 502 K CA 0.609 57.044 56.287 0.247 0.000 0.942 502 K CB -0.411 32.247 32.500 0.264 0.000 0.724 502 K HN 0.167 nan 8.250 nan 0.000 0.446 503 F N -0.251 119.811 119.950 0.187 0.000 2.206 503 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 503 F C 1.563 177.445 175.800 0.138 0.000 1.090 503 F CA 0.370 58.480 58.000 0.182 0.000 1.323 503 F CB -0.017 39.070 39.000 0.145 0.000 1.028 503 F HN -0.077 nan 8.300 nan 0.000 0.492 504 L N 0.213 121.598 121.223 0.270 0.000 2.156 504 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 504 L C 2.061 178.973 176.870 0.071 0.000 1.095 504 L CA 1.534 56.462 54.840 0.146 0.000 0.770 504 L CB -1.027 41.096 42.059 0.105 0.000 0.914 504 L HN -0.006 nan 8.230 nan 0.000 0.439 505 K N -1.036 119.376 120.400 0.019 0.000 2.002 505 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 505 K C 1.901 178.371 176.600 -0.217 0.000 1.048 505 K CA 1.560 57.752 56.287 -0.157 0.000 0.930 505 K CB -0.281 32.032 32.500 -0.311 0.000 0.714 505 K HN 0.107 nan 8.250 nan 0.000 0.438 506 F N -0.565 119.379 119.950 -0.009 0.000 2.710 506 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 506 F C 1.775 177.568 175.800 -0.011 0.000 1.137 506 F CA 0.884 58.864 58.000 -0.032 0.000 1.444 506 F CB 0.393 39.340 39.000 -0.089 0.000 1.111 506 F HN 0.324 nan 8.300 nan 0.000 0.580 507 G N 0.760 109.657 108.800 0.163 0.000 2.729 507 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.216 507 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.216 507 G C 0.662 175.646 174.900 0.140 0.000 1.252 507 G CA -0.076 45.099 45.100 0.126 0.000 0.751 507 G HN 0.332 nan 8.290 nan 0.000 0.527 508 M N 2.667 122.343 119.600 0.128 0.000 2.240 508 M HA 0.482 4.962 4.480 -0.000 0.000 0.346 508 M C 0.484 176.914 176.300 0.217 0.000 1.236 508 M CA 1.113 56.485 55.300 0.121 0.000 0.986 508 M CB 0.194 32.825 32.600 0.053 0.000 1.786 508 M HN 0.702 nan 8.290 nan 0.000 0.457 509 T N 2.213 116.889 114.554 0.203 0.000 2.902 509 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 509 T C -2.294 172.555 174.700 0.249 0.000 1.009 509 T CA -1.485 60.756 62.100 0.234 0.000 1.051 509 T CB 0.823 69.780 68.868 0.148 0.000 0.999 509 T HN 0.628 nan 8.240 nan 0.000 0.474 510 P HA 0.344 nan 4.420 nan 0.000 0.286 510 P C -0.486 176.925 177.300 0.184 0.000 1.293 510 P CA -0.743 62.495 63.100 0.231 0.000 0.770 510 P CB 0.262 31.998 31.700 0.060 0.000 1.206 511 S N -1.371 114.452 115.700 0.204 0.000 2.549 511 S HA 0.346 4.816 4.470 -0.000 0.000 0.297 511 S C 0.661 175.453 174.600 0.321 0.000 1.115 511 S CA -0.851 57.481 58.200 0.221 0.000 1.059 511 S CB 1.694 65.020 63.200 0.211 0.000 1.046 511 S HN 0.245 nan 8.310 nan 0.000 0.506 512 K N 1.050 121.577 120.400 0.211 0.000 2.288 512 K HA 0.179 4.498 4.320 -0.000 0.000 0.201 512 K C 1.007 177.591 176.600 -0.027 0.000 1.048 512 K CA 0.809 57.199 56.287 0.172 0.000 0.956 512 K CB -0.194 32.354 32.500 0.080 0.000 0.746 512 K HN 0.838 nan 8.250 nan 0.000 0.461 513 G N -0.365 108.359 108.800 -0.127 0.000 2.488 513 G HA2 0.423 4.383 3.960 -0.000 0.000 0.301 513 G HA3 0.423 4.383 3.960 -0.000 0.000 0.301 513 G C -1.848 172.894 174.900 -0.264 0.000 1.339 513 G CA -0.661 44.086 45.100 -0.589 0.000 0.803 513 G HN -0.118 nan 8.290 nan 0.000 0.482 514 V N 0.262 119.976 119.914 -0.333 0.000 2.932 514 V HA 0.598 4.717 4.120 -0.000 0.000 0.307 514 V C -0.899 175.047 176.094 -0.246 0.000 1.147 514 V CA -0.712 61.465 62.300 -0.205 0.000 0.951 514 V CB 2.081 33.776 31.823 -0.214 0.000 1.031 514 V HN 0.769 nan 8.190 nan 0.000 0.426 515 L N 4.688 125.836 121.223 -0.125 0.000 2.294 515 L HA 0.612 4.952 4.340 -0.000 0.000 0.283 515 L C -1.170 175.761 176.870 0.102 0.000 1.015 515 L CA -0.324 54.496 54.840 -0.033 0.000 0.831 515 L CB 0.983 43.079 42.059 0.062 0.000 1.217 515 L HN 0.570 nan 8.230 nan 0.000 0.420 516 F N 5.141 125.232 119.950 0.235 0.000 2.410 516 F HA 0.325 4.852 4.527 -0.000 0.000 0.348 516 F C 0.020 175.987 175.800 0.279 0.000 1.106 516 F CA -0.676 57.450 58.000 0.210 0.000 1.163 516 F CB 0.756 39.862 39.000 0.178 0.000 1.129 516 F HN 0.436 nan 8.300 nan 0.000 0.516 517 Y N 0.666 121.198 120.300 0.387 0.000 2.576 517 Y HA 0.967 5.517 4.550 -0.000 0.000 0.346 517 Y C -0.335 175.772 175.900 0.345 0.000 1.018 517 Y CA -1.442 56.854 58.100 0.328 0.000 1.050 517 Y CB 1.990 40.633 38.460 0.306 0.000 1.280 517 Y HN 0.813 nan 8.280 nan 0.000 0.474 518 G N 0.748 109.751 108.800 0.339 0.000 2.350 518 G HA2 0.318 4.278 3.960 -0.000 0.000 0.304 518 G HA3 0.318 4.278 3.960 -0.000 0.000 0.304 518 G C -3.552 171.105 174.900 -0.404 0.000 1.421 518 G CA -1.171 43.881 45.100 -0.080 0.000 0.934 518 G HN 0.541 nan 8.290 nan 0.000 0.632 519 P HA 0.309 nan 4.420 nan 0.000 0.270 519 P C -2.720 174.478 177.300 -0.170 0.000 1.223 519 P CA -0.904 61.846 63.100 -0.583 0.000 0.785 519 P CB 0.064 31.477 31.700 -0.478 0.000 0.923 520 P HA 0.193 nan 4.420 nan 0.000 0.276 520 P C 0.583 177.875 177.300 -0.014 0.000 1.235 520 P CA 0.818 63.928 63.100 0.018 0.000 0.772 520 P CB 0.024 31.759 31.700 0.058 0.000 0.871 521 G N 1.905 110.699 108.800 -0.009 0.000 2.255 521 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.239 521 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.239 521 G C 0.333 175.207 174.900 -0.042 0.000 1.083 521 G CA -0.179 44.912 45.100 -0.016 0.000 0.826 521 G HN 0.582 nan 8.290 nan 0.000 0.493 522 C N -0.594 118.664 119.300 -0.070 0.000 3.642 522 C HA 0.654 5.114 4.460 -0.000 0.000 0.305 522 C C 1.938 176.852 174.990 -0.126 0.000 1.492 522 C CA 0.411 59.363 59.018 -0.111 0.000 1.809 522 C CB -0.169 27.466 27.740 -0.174 0.000 2.639 522 C HN 2.202 nan 8.230 nan 0.000 0.672 523 G N 1.550 110.290 108.800 -0.099 0.000 2.135 523 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.183 523 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.183 523 G C 0.780 175.577 174.900 -0.173 0.000 1.004 523 G CA 0.346 45.375 45.100 -0.118 0.000 0.677 523 G HN 0.479 nan 8.290 nan 0.000 0.512 524 K N -0.446 119.876 120.400 -0.131 0.000 2.063 524 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 524 K C 2.602 179.201 176.600 -0.002 0.000 1.048 524 K CA 1.920 58.143 56.287 -0.107 0.000 0.928 524 K CB -0.196 32.389 32.500 0.141 0.000 0.713 524 K HN 0.373 nan 8.250 nan 0.000 0.442 525 T N 1.839 116.413 114.554 0.033 0.000 2.737 525 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 525 T C 1.828 176.400 174.700 -0.213 0.000 1.038 525 T CA 0.873 62.923 62.100 -0.084 0.000 1.144 525 T CB -0.143 68.765 68.868 0.066 0.000 0.866 525 T HN 0.099 nan 8.240 nan 0.000 0.434 526 L N 0.636 121.764 121.223 -0.158 0.000 2.013 526 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 526 L C 2.554 179.300 176.870 -0.208 0.000 1.073 526 L CA 1.385 56.114 54.840 -0.185 0.000 0.753 526 L CB -0.853 41.130 42.059 -0.127 0.000 0.890 526 L HN 0.261 nan 8.230 nan 0.000 0.432 527 L N -0.139 120.983 121.223 -0.169 0.000 2.012 527 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 527 L C 2.882 179.732 176.870 -0.034 0.000 1.073 527 L CA 1.341 56.123 54.840 -0.098 0.000 0.748 527 L CB -0.674 41.232 42.059 -0.254 0.000 0.891 527 L HN 0.273 nan 8.230 nan 0.000 0.431 528 A N -0.445 122.334 122.820 -0.068 0.000 1.969 528 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 528 A C 2.295 179.794 177.584 -0.143 0.000 1.169 528 A CA 1.529 53.538 52.037 -0.046 0.000 0.635 528 A CB -0.214 18.451 19.000 -0.559 0.000 0.810 528 A HN 0.325 nan 8.150 nan 0.000 0.445 529 K N -0.551 119.604 120.400 -0.408 0.000 2.029 529 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 529 K C 2.415 178.716 176.600 -0.497 0.000 1.042 529 K CA 0.807 56.693 56.287 -0.669 0.000 0.949 529 K CB -0.341 31.686 32.500 -0.788 0.000 0.740 529 K HN 0.343 nan 8.250 nan 0.000 0.442 530 A N 1.747 124.257 122.820 -0.517 0.000 1.896 530 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 530 A C 2.171 179.239 177.584 -0.860 0.000 1.206 530 A CA 1.973 53.547 52.037 -0.771 0.000 0.647 530 A CB -0.789 17.631 19.000 -0.966 0.000 0.828 530 A HN 0.347 nan 8.150 nan 0.000 0.455 531 I N -0.326 119.890 120.570 -0.589 0.000 2.208 531 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 531 I C 2.603 178.652 176.117 -0.114 0.000 1.097 531 I CA 1.597 62.768 61.300 -0.216 0.000 1.363 531 I CB -0.490 37.603 38.000 0.155 0.000 1.051 531 I HN 0.318 nan 8.210 nan 0.000 0.413 532 A N 0.212 122.977 122.820 -0.091 0.000 1.902 532 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 532 A C 2.201 179.732 177.584 -0.088 0.000 1.181 532 A CA 2.118 54.149 52.037 -0.010 0.000 0.623 532 A CB -1.306 17.760 19.000 0.109 0.000 0.818 532 A HN 0.696 nan 8.150 nan 0.000 0.443 533 N N -0.460 118.115 118.700 -0.209 0.000 2.188 533 N HA -0.217 4.523 4.740 -0.000 0.000 0.184 533 N C 1.679 177.088 175.510 -0.168 0.000 1.018 533 N CA 1.648 54.576 53.050 -0.204 0.000 0.858 533 N CB -0.218 38.098 38.487 -0.285 0.000 0.989 533 N HN 0.504 nan 8.380 nan 0.000 0.426 534 E N 0.434 120.501 120.200 -0.222 0.000 2.038 534 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 534 E C 1.199 177.811 176.600 0.020 0.000 1.000 534 E CA 1.580 57.942 56.400 -0.063 0.000 0.803 534 E CB -0.697 29.053 29.700 0.082 0.000 0.750 534 E HN 0.456 nan 8.360 nan 0.000 0.448 535 C N 1.443 120.753 119.300 0.017 0.000 2.485 535 C HA 0.036 4.496 4.460 -0.000 0.000 0.283 535 C C 0.264 175.260 174.990 0.010 0.000 1.478 535 C CA 0.201 59.236 59.018 0.028 0.000 1.741 535 C CB -1.486 26.267 27.740 0.022 0.000 1.675 535 C HN 0.458 nan 8.230 nan 0.000 0.573 536 Q N -1.021 118.774 119.800 -0.009 0.000 2.435 536 Q HA -0.218 4.122 4.340 -0.000 0.000 0.312 536 Q C 0.066 176.065 176.000 -0.001 0.000 1.333 536 Q CA 1.168 56.963 55.803 -0.013 0.000 0.883 536 Q CB -1.506 27.229 28.738 -0.005 0.000 1.170 536 Q HN 0.827 nan 8.270 nan 0.000 0.443 537 A N 0.257 123.080 122.820 0.005 0.000 2.346 537 A HA 0.745 5.065 4.320 -0.000 0.000 0.313 537 A C 0.338 177.951 177.584 0.048 0.000 1.140 537 A CA -0.673 51.382 52.037 0.029 0.000 0.826 537 A CB 0.919 19.947 19.000 0.046 0.000 1.332 537 A HN 0.230 nan 8.150 nan 0.000 0.457 538 N N -0.520 118.215 118.700 0.058 0.000 2.483 538 N HA 0.491 5.231 4.740 -0.000 0.000 0.269 538 N C -1.552 174.045 175.510 0.145 0.000 1.209 538 N CA 0.356 53.453 53.050 0.078 0.000 0.969 538 N CB 1.016 39.527 38.487 0.040 0.000 1.173 538 N HN 0.513 nan 8.380 nan 0.000 0.475 539 F N 1.324 121.249 119.950 -0.041 0.000 2.562 539 F HA 0.530 5.057 4.527 -0.000 0.000 0.319 539 F C -1.171 174.598 175.800 -0.052 0.000 1.154 539 F CA -0.740 57.231 58.000 -0.048 0.000 0.931 539 F CB 0.731 39.693 39.000 -0.064 0.000 1.198 539 F HN 0.277 nan 8.300 nan 0.000 0.444 540 I N 4.626 124.818 120.570 -0.630 0.000 2.433 540 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 540 I C -0.537 175.103 176.117 -0.796 0.000 1.001 540 I CA -0.765 60.214 61.300 -0.535 0.000 1.119 540 I CB 2.068 39.844 38.000 -0.373 0.000 1.289 540 I HN 0.571 nan 8.210 nan 0.000 0.438 541 S N 7.355 122.757 115.700 -0.498 0.000 2.566 541 S HA 0.617 5.087 4.470 -0.000 0.000 0.324 541 S C -0.808 173.658 174.600 -0.224 0.000 1.081 541 S CA -0.466 57.567 58.200 -0.278 0.000 1.105 541 S CB 0.320 63.580 63.200 0.100 0.000 0.981 541 S HN 0.402 nan 8.310 nan 0.000 0.464 542 I N 5.324 125.673 120.570 -0.370 0.000 2.321 542 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 542 I C 0.395 176.427 176.117 -0.142 0.000 0.998 542 I CA -0.026 61.134 61.300 -0.233 0.000 1.227 542 I CB 1.433 39.284 38.000 -0.249 0.000 1.368 542 I HN 0.627 nan 8.210 nan 0.000 0.466 543 K N 3.152 123.527 120.400 -0.043 0.000 2.502 543 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 543 K C 1.238 177.847 176.600 0.015 0.000 1.043 543 K CA -0.480 55.797 56.287 -0.017 0.000 0.999 543 K CB 0.443 32.958 32.500 0.026 0.000 1.343 543 K HN 0.600 nan 8.250 nan 0.000 0.513 544 G N 1.189 110.000 108.800 0.019 0.000 2.511 544 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 544 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 544 G C -1.156 173.773 174.900 0.049 0.000 1.218 544 G CA 0.880 45.994 45.100 0.022 0.000 0.788 544 G HN 0.409 nan 8.290 nan 0.000 0.560 545 P HA -0.058 nan 4.420 nan 0.000 0.217 545 P C 1.552 178.917 177.300 0.109 0.000 1.148 545 P CA 1.514 64.675 63.100 0.102 0.000 0.828 545 P CB 0.051 31.804 31.700 0.087 0.000 0.783 546 E N -0.247 120.002 120.200 0.081 0.000 2.047 546 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 546 E C 1.871 178.530 176.600 0.099 0.000 0.987 546 E CA 0.893 57.343 56.400 0.083 0.000 0.799 546 E CB -0.667 29.068 29.700 0.057 0.000 0.752 546 E HN 0.089 nan 8.360 nan 0.000 0.449 547 L N 0.640 121.915 121.223 0.086 0.000 1.990 547 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 547 L C 2.707 179.630 176.870 0.089 0.000 1.072 547 L CA 1.239 56.122 54.840 0.071 0.000 0.755 547 L CB -0.512 41.557 42.059 0.017 0.000 0.889 547 L HN 0.264 nan 8.230 nan 0.000 0.432 548 L N -0.954 120.324 121.223 0.091 0.000 2.131 548 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 548 L C 2.632 179.669 176.870 0.279 0.000 1.092 548 L CA 1.376 56.292 54.840 0.127 0.000 0.759 548 L CB -0.638 41.532 42.059 0.184 0.000 0.903 548 L HN 0.313 nan 8.230 nan 0.000 0.435 549 T N -0.463 114.253 114.554 0.270 0.000 2.684 549 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 549 T C 1.852 176.678 174.700 0.210 0.000 1.036 549 T CA 1.544 63.804 62.100 0.267 0.000 1.148 549 T CB -0.174 68.795 68.868 0.167 0.000 0.863 549 T HN 0.255 nan 8.240 nan 0.000 0.436 550 M N -0.879 118.817 119.600 0.161 0.000 2.296 550 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 550 M C 2.048 178.430 176.300 0.137 0.000 1.064 550 M CA 1.266 56.642 55.300 0.126 0.000 1.109 550 M CB -0.181 32.484 32.600 0.109 0.000 1.396 550 M HN 0.394 nan 8.290 nan 0.000 0.430 551 W N 0.273 121.534 121.300 -0.065 0.000 2.444 551 W HA -0.077 4.583 4.660 -0.000 0.000 0.308 551 W C 1.625 178.059 176.519 -0.142 0.000 1.183 551 W CA 1.223 58.470 57.345 -0.164 0.000 1.340 551 W CB -0.452 28.820 29.460 -0.313 0.000 1.138 551 W HN 0.029 nan 8.180 nan 0.000 0.510 552 F N 0.700 120.646 119.950 -0.006 0.000 2.095 552 F HA -0.045 4.482 4.527 0.000 0.000 0.298 552 F C 2.565 178.242 175.800 -0.207 0.000 1.104 552 F CA 2.015 59.886 58.000 -0.214 0.000 1.232 552 F CB -1.373 37.615 39.000 -0.020 0.000 0.987 552 F HN -0.008 nan 8.300 nan 0.000 0.475 553 G N -1.020 107.845 108.800 0.108 0.000 3.026 553 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 553 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 553 G C 0.355 175.243 174.900 -0.021 0.000 1.169 553 G CA 0.116 45.237 45.100 0.034 0.000 0.788 553 G HN 0.421 nan 8.290 nan 0.000 0.533 554 E N -0.178 119.977 120.200 -0.076 0.000 2.440 554 E HA -0.210 4.140 4.350 -0.000 0.000 0.246 554 E C 0.405 176.992 176.600 -0.021 0.000 1.165 554 E CA 0.575 56.928 56.400 -0.079 0.000 0.726 554 E CB -1.651 27.993 29.700 -0.094 0.000 1.271 554 E HN 0.613 nan 8.360 nan 0.000 0.397 555 S N -0.356 115.350 115.700 0.011 0.000 2.438 555 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 555 S C 0.983 175.607 174.600 0.040 0.000 1.265 555 S CA -0.543 57.672 58.200 0.025 0.000 1.265 555 S CB 0.483 63.704 63.200 0.034 0.000 0.987 555 S HN 0.331 nan 8.310 nan 0.000 0.502 556 E N 1.356 121.577 120.200 0.036 0.000 2.418 556 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 556 E C 1.532 178.158 176.600 0.043 0.000 1.026 556 E CA 0.871 57.299 56.400 0.047 0.000 0.862 556 E CB -0.565 29.159 29.700 0.040 0.000 0.799 556 E HN 0.639 nan 8.360 nan 0.000 0.518 557 A N 1.909 124.748 122.820 0.032 0.000 2.024 557 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 557 A C 1.791 179.405 177.584 0.050 0.000 1.164 557 A CA 1.629 53.684 52.037 0.031 0.000 0.643 557 A CB -0.945 18.068 19.000 0.021 0.000 0.806 557 A HN 0.314 nan 8.150 nan 0.000 0.451 558 N N -0.378 118.357 118.700 0.059 0.000 2.519 558 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 558 N C 1.237 176.814 175.510 0.112 0.000 1.062 558 N CA 0.999 54.093 53.050 0.074 0.000 0.910 558 N CB -0.232 38.297 38.487 0.069 0.000 0.958 558 N HN 0.301 nan 8.380 nan 0.000 0.445 559 V N 0.469 120.462 119.914 0.131 0.000 2.427 559 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 559 V C 2.331 178.611 176.094 0.309 0.000 1.051 559 V CA 1.380 63.816 62.300 0.227 0.000 1.048 559 V CB -0.438 31.494 31.823 0.183 0.000 0.666 559 V HN 0.296 nan 8.190 nan 0.000 0.456 560 R N 0.416 121.018 120.500 0.170 0.000 2.094 560 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 560 R C 2.458 178.861 176.300 0.173 0.000 1.137 560 R CA 2.185 58.371 56.100 0.144 0.000 0.943 560 R CB -0.435 29.904 30.300 0.065 0.000 0.850 560 R HN 0.552 nan 8.270 nan 0.000 0.433 561 E N 0.733 121.008 120.200 0.125 0.000 2.038 561 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 561 E C 2.012 178.666 176.600 0.090 0.000 1.000 561 E CA 1.894 58.348 56.400 0.091 0.000 0.803 561 E CB -0.203 29.534 29.700 0.063 0.000 0.750 561 E HN 0.505 nan 8.360 nan 0.000 0.448 562 I N 0.078 120.707 120.570 0.099 0.000 2.194 562 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 562 I C 2.410 178.506 176.117 -0.034 0.000 1.093 562 I CA 1.242 62.552 61.300 0.016 0.000 1.355 562 I CB -0.396 37.620 38.000 0.025 0.000 1.046 562 I HN 0.055 nan 8.210 nan 0.000 0.413 563 F N 1.014 120.995 119.950 0.051 0.000 2.146 563 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 563 F C 2.297 178.112 175.800 0.025 0.000 1.096 563 F CA 1.522 59.550 58.000 0.046 0.000 1.275 563 F CB -0.457 38.577 39.000 0.057 0.000 1.008 563 F HN 0.079 nan 8.300 nan 0.000 0.480 564 D N 0.337 120.852 120.400 0.191 0.000 2.137 564 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 564 D C 2.113 178.446 176.300 0.056 0.000 0.998 564 D CA 1.525 55.587 54.000 0.104 0.000 0.839 564 D CB -0.555 40.292 40.800 0.078 0.000 0.962 564 D HN 0.120 nan 8.370 nan 0.000 0.446 565 K N 0.273 120.689 120.400 0.027 0.000 2.218 565 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 565 K C 1.787 178.369 176.600 -0.030 0.000 1.046 565 K CA 1.416 57.699 56.287 -0.007 0.000 0.933 565 K CB -0.042 32.444 32.500 -0.023 0.000 0.728 565 K HN 0.108 nan 8.250 nan 0.000 0.454 566 A N 0.388 123.177 122.820 -0.051 0.000 1.903 566 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 566 A C 2.062 179.642 177.584 -0.006 0.000 1.185 566 A CA 0.943 52.937 52.037 -0.072 0.000 0.628 566 A CB -0.378 18.524 19.000 -0.163 0.000 0.830 566 A HN 0.286 nan 8.150 nan 0.000 0.446 567 R N -0.404 120.118 120.500 0.038 0.000 2.073 567 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 567 R C 2.473 178.797 176.300 0.040 0.000 1.134 567 R CA 1.735 57.871 56.100 0.061 0.000 0.952 567 R CB -0.228 30.125 30.300 0.088 0.000 0.850 567 R HN 0.648 nan 8.270 nan 0.000 0.433 568 Q N 0.131 119.949 119.800 0.031 0.000 2.224 568 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 568 Q C 0.914 176.923 176.000 0.015 0.000 0.970 568 Q CA 1.684 57.500 55.803 0.022 0.000 0.865 568 Q CB 0.153 28.903 28.738 0.021 0.000 0.922 568 Q HN 0.393 nan 8.270 nan 0.000 0.445 569 A N 0.263 123.088 122.820 0.008 0.000 2.379 569 A HA 0.536 4.856 4.320 -0.000 0.000 0.236 569 A C 0.746 178.337 177.584 0.013 0.000 1.272 569 A CA 0.335 52.376 52.037 0.006 0.000 0.886 569 A CB -0.256 18.741 19.000 -0.005 0.000 0.962 569 A HN 0.380 nan 8.150 nan 0.000 0.504 570 A N 1.476 124.308 122.820 0.020 0.000 2.540 570 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 570 A C -2.239 175.360 177.584 0.024 0.000 1.061 570 A CA -0.696 51.358 52.037 0.029 0.000 0.758 570 A CB -0.411 18.612 19.000 0.037 0.000 0.991 570 A HN 0.298 nan 8.150 nan 0.000 0.502 571 P HA 0.438 nan 4.420 nan 0.000 0.280 571 P C -0.853 176.473 177.300 0.043 0.000 1.244 571 P CA -0.269 62.853 63.100 0.036 0.000 0.784 571 P CB 0.809 32.525 31.700 0.027 0.000 0.913 572 C N 3.654 122.989 119.300 0.059 0.000 2.811 572 C HA 0.474 4.934 4.460 -0.000 0.000 0.352 572 C C -0.546 174.495 174.990 0.085 0.000 1.098 572 C CA -0.583 58.465 59.018 0.051 0.000 1.295 572 C CB 0.972 28.715 27.740 0.006 0.000 1.758 572 C HN 0.563 nan 8.230 nan 0.000 0.488 573 V N 6.988 126.964 119.914 0.103 0.000 2.364 573 V HA 0.662 4.782 4.120 -0.000 0.000 0.272 573 V C -0.579 175.446 176.094 -0.115 0.000 1.036 573 V CA -0.251 62.115 62.300 0.110 0.000 0.880 573 V CB 1.127 33.106 31.823 0.261 0.000 0.991 573 V HN 0.808 nan 8.190 nan 0.000 0.460 574 L N 7.567 128.685 121.223 -0.174 0.000 2.265 574 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 574 L C -0.869 175.777 176.870 -0.373 0.000 1.058 574 L CA -0.231 54.369 54.840 -0.400 0.000 0.809 574 L CB 0.985 42.771 42.059 -0.454 0.000 1.179 574 L HN 0.775 nan 8.230 nan 0.000 0.429 575 F N 6.378 125.894 119.950 -0.724 0.000 2.434 575 F HA 0.501 5.028 4.527 -0.000 0.000 0.355 575 F C -1.452 174.061 175.800 -0.478 0.000 1.115 575 F CA -1.108 56.608 58.000 -0.472 0.000 1.010 575 F CB 0.692 39.473 39.000 -0.364 0.000 1.234 575 F HN 0.332 nan 8.300 nan 0.000 0.439 576 F N 5.108 124.704 119.950 -0.590 0.000 2.334 576 F HA 0.223 4.750 4.527 -0.000 0.000 0.365 576 F C 0.398 175.714 175.800 -0.807 0.000 1.124 576 F CA -0.582 57.082 58.000 -0.560 0.000 1.166 576 F CB 0.329 39.151 39.000 -0.296 0.000 1.355 576 F HN 0.471 nan 8.300 nan 0.000 0.532 577 D N 1.657 121.555 120.400 -0.838 0.000 2.348 577 D HA 0.164 4.803 4.640 -0.000 0.000 0.249 577 D C 0.125 176.318 176.300 -0.179 0.000 1.110 577 D CA -0.020 53.617 54.000 -0.605 0.000 0.967 577 D CB 0.666 41.183 40.800 -0.473 0.000 1.139 577 D HN 0.597 nan 8.370 nan 0.000 0.466 578 E N 0.111 120.273 120.200 -0.062 0.000 2.440 578 E HA -0.236 4.114 4.350 -0.000 0.000 0.246 578 E C 1.139 177.716 176.600 -0.039 0.000 1.165 578 E CA -0.004 56.387 56.400 -0.014 0.000 0.726 578 E CB -1.147 28.553 29.700 -0.000 0.000 1.271 578 E HN 0.528 nan 8.360 nan 0.000 0.397 579 L N -0.035 121.159 121.223 -0.049 0.000 2.211 579 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 579 L C 1.940 178.748 176.870 -0.103 0.000 1.092 579 L CA 2.388 57.182 54.840 -0.076 0.000 0.767 579 L CB -0.357 41.661 42.059 -0.068 0.000 0.894 579 L HN 0.407 nan 8.230 nan 0.000 0.437 580 D N -3.037 117.314 120.400 -0.082 0.000 2.339 580 D HA -0.092 4.548 4.640 -0.000 0.000 0.217 580 D C 1.918 178.139 176.300 -0.132 0.000 1.050 580 D CA 0.666 54.603 54.000 -0.106 0.000 0.856 580 D CB 0.046 40.804 40.800 -0.070 0.000 0.922 580 D HN 0.210 nan 8.370 nan 0.000 0.518 581 S N 0.365 115.992 115.700 -0.122 0.000 2.423 581 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 581 S C 1.868 176.327 174.600 -0.235 0.000 1.014 581 S CA 0.305 58.430 58.200 -0.125 0.000 0.965 581 S CB -0.620 62.537 63.200 -0.071 0.000 0.785 581 S HN 0.353 nan 8.310 nan 0.000 0.495 582 I N 1.901 122.267 120.570 -0.341 0.000 2.286 582 I HA -0.045 4.125 4.170 -0.000 0.000 0.245 582 I C 3.070 178.838 176.117 -0.582 0.000 1.104 582 I CA 0.878 61.799 61.300 -0.632 0.000 1.397 582 I CB -0.670 36.871 38.000 -0.765 0.000 1.072 582 I HN 0.421 nan 8.210 nan 0.000 0.417 583 A N 1.037 123.633 122.820 -0.373 0.000 1.851 583 A HA -0.267 4.052 4.320 -0.000 0.000 0.216 583 A C 2.326 179.776 177.584 -0.222 0.000 1.195 583 A CA 1.817 53.689 52.037 -0.276 0.000 0.622 583 A CB -0.617 18.262 19.000 -0.202 0.000 0.831 583 A HN 0.264 nan 8.150 nan 0.000 0.444 584 K N -0.712 119.583 120.400 -0.175 0.000 2.052 584 K HA -0.256 4.064 4.320 -0.000 0.000 0.215 584 K C 2.231 178.752 176.600 -0.131 0.000 1.053 584 K CA 1.630 57.846 56.287 -0.118 0.000 0.934 584 K CB -0.422 32.031 32.500 -0.077 0.000 0.717 584 K HN 0.495 nan 8.250 nan 0.000 0.450 585 A N 1.706 124.393 122.820 -0.222 0.000 2.015 585 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 585 A C 1.754 179.246 177.584 -0.154 0.000 1.163 585 A CA 1.130 53.058 52.037 -0.182 0.000 0.646 585 A CB -0.339 18.462 19.000 -0.331 0.000 0.806 585 A HN 0.410 nan 8.150 nan 0.000 0.448 586 R N -1.663 118.679 120.500 -0.262 0.000 2.359 586 R HA 0.375 4.715 4.340 -0.000 0.000 0.231 586 R C 1.017 177.293 176.300 -0.040 0.000 0.913 586 R CA 0.786 56.823 56.100 -0.105 0.000 1.075 586 R CB -0.100 30.119 30.300 -0.136 0.000 1.087 586 R HN 0.529 nan 8.270 nan 0.000 0.515 587 G N -0.278 108.492 108.800 -0.050 0.000 2.624 587 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.190 587 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.190 587 G C 0.680 175.557 174.900 -0.039 0.000 1.008 587 G CA -0.306 44.781 45.100 -0.023 0.000 0.731 587 G HN 0.685 nan 8.290 nan 0.000 0.478 588 G N 1.728 110.486 108.800 -0.070 0.000 2.565 588 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 588 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 588 G C 1.167 176.030 174.900 -0.062 0.000 1.165 588 G CA 1.210 46.265 45.100 -0.075 0.000 0.977 588 G HN 1.499 nan 8.290 nan 0.000 0.546 589 N N 1.428 120.100 118.700 -0.047 0.000 2.064 589 N HA -0.244 4.496 4.740 -0.000 0.000 0.200 589 N C 2.444 177.936 175.510 -0.030 0.000 1.028 589 N CA 3.264 56.293 53.050 -0.035 0.000 0.880 589 N CB -0.929 37.550 38.487 -0.014 0.000 1.062 589 N HN 1.123 nan 8.380 nan 0.000 0.454 590 I N -3.425 117.132 120.570 -0.022 0.000 2.270 590 I HA 0.283 4.453 4.170 -0.000 0.000 0.239 590 I C 1.444 177.548 176.117 -0.021 0.000 1.080 590 I CA 0.788 62.078 61.300 -0.017 0.000 1.383 590 I CB -0.904 37.092 38.000 -0.007 0.000 1.097 590 I HN 0.346 nan 8.210 nan 0.000 0.420 591 G N 1.998 110.785 108.800 -0.022 0.000 2.627 591 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 591 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 591 G C -0.828 174.068 174.900 -0.007 0.000 1.331 591 G CA 0.009 45.093 45.100 -0.025 0.000 0.891 591 G HN 0.800 nan 8.290 nan 0.000 0.539 592 D N -0.746 119.653 120.400 -0.003 0.000 2.570 592 D HA 0.580 5.220 4.640 -0.000 0.000 0.266 592 D C 1.816 178.120 176.300 0.008 0.000 1.182 592 D CA 0.724 54.733 54.000 0.015 0.000 1.088 592 D CB 0.015 40.839 40.800 0.040 0.000 1.186 592 D HN 1.215 nan 8.370 nan 0.000 0.618 593 G N -0.682 108.127 108.800 0.014 0.000 2.453 593 G HA2 0.079 4.039 3.960 -0.000 0.000 0.215 593 G HA3 0.079 4.039 3.960 -0.000 0.000 0.215 593 G C 0.933 175.834 174.900 0.000 0.000 1.201 593 G CA 1.058 46.163 45.100 0.007 0.000 0.784 593 G HN 0.629 nan 8.290 nan 0.000 0.545 594 G N -0.497 108.305 108.800 0.003 0.000 2.553 594 G HA2 0.480 4.440 3.960 -0.000 0.000 0.278 594 G HA3 0.480 4.440 3.960 -0.000 0.000 0.278 594 G C 0.612 175.502 174.900 -0.017 0.000 1.349 594 G CA 0.131 45.228 45.100 -0.004 0.000 1.037 594 G HN 0.534 nan 8.290 nan 0.000 0.508 595 G N -1.866 106.920 108.800 -0.023 0.000 2.509 595 G HA2 0.474 4.434 3.960 -0.000 0.000 0.269 595 G HA3 0.474 4.434 3.960 -0.000 0.000 0.269 595 G C 1.287 176.157 174.900 -0.050 0.000 1.416 595 G CA 0.591 45.669 45.100 -0.036 0.000 1.052 595 G HN 1.000 nan 8.290 nan 0.000 0.542 596 A N -0.903 121.880 122.820 -0.062 0.000 2.014 596 A HA 0.490 4.810 4.320 -0.000 0.000 0.218 596 A C 1.806 179.337 177.584 -0.088 0.000 1.163 596 A CA 1.397 53.384 52.037 -0.083 0.000 0.652 596 A CB -0.862 18.084 19.000 -0.090 0.000 0.808 596 A HN 1.523 nan 8.150 nan 0.000 0.449 597 A N 0.863 123.642 122.820 -0.067 0.000 2.561 597 A HA 0.400 4.720 4.320 -0.000 0.000 0.234 597 A C -0.072 177.481 177.584 -0.052 0.000 1.055 597 A CA 0.622 52.623 52.037 -0.061 0.000 0.756 597 A CB -0.263 18.711 19.000 -0.043 0.000 0.986 597 A HN 0.712 nan 8.150 nan 0.000 0.505 598 D N -0.735 119.633 120.400 -0.053 0.000 2.661 598 D HA 0.398 5.038 4.640 -0.000 0.000 0.228 598 D C 0.867 177.180 176.300 0.023 0.000 1.210 598 D CA -0.648 53.348 54.000 -0.007 0.000 0.826 598 D CB 0.906 41.640 40.800 -0.110 0.000 1.542 598 D HN 0.506 nan 8.370 nan 0.000 0.447 599 R N 0.729 121.291 120.500 0.104 0.000 2.103 599 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 599 R C 0.956 177.281 176.300 0.041 0.000 1.142 599 R CA 1.586 57.728 56.100 0.070 0.000 0.960 599 R CB -1.165 29.184 30.300 0.082 0.000 0.858 599 R HN 0.345 nan 8.270 nan 0.000 0.439 600 V N 1.731 121.686 119.914 0.067 0.000 2.283 600 V HA -0.173 3.946 4.120 -0.000 0.000 0.243 600 V C 2.605 178.661 176.094 -0.062 0.000 1.039 600 V CA 1.339 63.652 62.300 0.022 0.000 1.016 600 V CB -0.362 31.490 31.823 0.049 0.000 0.650 600 V HN 0.226 nan 8.190 nan 0.000 0.449 601 I N 1.105 121.611 120.570 -0.106 0.000 2.264 601 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 601 I C 2.348 178.382 176.117 -0.138 0.000 1.111 601 I CA 1.998 63.201 61.300 -0.162 0.000 1.382 601 I CB -1.780 36.117 38.000 -0.172 0.000 1.060 601 I HN 0.454 nan 8.210 nan 0.000 0.418 602 N N 0.767 119.411 118.700 -0.094 0.000 2.149 602 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 602 N C 1.864 177.317 175.510 -0.095 0.000 1.019 602 N CA 1.333 54.332 53.050 -0.085 0.000 0.857 602 N CB 0.004 38.457 38.487 -0.057 0.000 0.997 602 N HN 0.181 nan 8.380 nan 0.000 0.426 603 Q N 0.621 120.373 119.800 -0.080 0.000 2.020 603 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 603 Q C 1.952 177.871 176.000 -0.136 0.000 0.982 603 Q CA 1.556 57.309 55.803 -0.084 0.000 0.838 603 Q CB -0.458 28.259 28.738 -0.036 0.000 0.899 603 Q HN 0.493 nan 8.270 nan 0.000 0.423 604 I N 0.215 120.704 120.570 -0.135 0.000 2.181 604 I HA -0.370 3.800 4.170 -0.000 0.000 0.247 604 I C 2.134 178.115 176.117 -0.227 0.000 1.081 604 I CA 1.401 62.596 61.300 -0.175 0.000 1.340 604 I CB -0.740 37.041 38.000 -0.365 0.000 1.036 604 I HN 0.259 nan 8.210 nan 0.000 0.417 605 L N 0.121 121.231 121.223 -0.188 0.000 2.027 605 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 605 L C 2.745 179.510 176.870 -0.176 0.000 1.074 605 L CA 1.817 56.561 54.840 -0.161 0.000 0.745 605 L CB -1.192 40.793 42.059 -0.124 0.000 0.898 605 L HN 0.302 nan 8.230 nan 0.000 0.433 606 T N -1.160 113.290 114.554 -0.172 0.000 2.652 606 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 606 T C 1.629 176.176 174.700 -0.256 0.000 1.039 606 T CA 1.091 63.089 62.100 -0.169 0.000 1.153 606 T CB -0.299 68.487 68.868 -0.137 0.000 0.863 606 T HN 0.198 nan 8.240 nan 0.000 0.428 607 E N 0.435 120.396 120.200 -0.398 0.000 2.501 607 E HA -0.017 4.333 4.350 -0.000 0.000 0.203 607 E C 1.621 177.739 176.600 -0.802 0.000 1.072 607 E CA 0.572 56.544 56.400 -0.713 0.000 0.885 607 E CB -0.252 28.704 29.700 -1.240 0.000 0.813 607 E HN 0.542 nan 8.360 nan 0.000 0.556 608 M N -0.737 118.597 119.600 -0.444 0.000 2.470 608 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 608 M C 0.634 176.861 176.300 -0.121 0.000 1.211 608 M CA 0.231 55.391 55.300 -0.234 0.000 1.125 608 M CB 0.637 33.163 32.600 -0.123 0.000 1.480 608 M HN -0.204 nan 8.290 nan 0.000 0.541 609 D N 0.419 120.740 120.400 -0.131 0.000 2.091 609 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 609 D C 1.795 178.052 176.300 -0.071 0.000 0.980 609 D CA 1.695 55.647 54.000 -0.080 0.000 0.831 609 D CB -0.498 40.255 40.800 -0.078 0.000 0.987 609 D HN 0.502 nan 8.370 nan 0.000 0.460 610 G N -0.091 108.649 108.800 -0.101 0.000 2.559 610 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 610 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 610 G C 0.796 175.662 174.900 -0.057 0.000 1.126 610 G CA -0.080 44.974 45.100 -0.077 0.000 0.778 610 G HN 0.145 nan 8.290 nan 0.000 0.543 611 M N 2.339 121.900 119.600 -0.065 0.000 2.201 611 M HA 0.254 4.734 4.480 -0.000 0.000 0.345 611 M C 0.261 176.579 176.300 0.030 0.000 1.352 611 M CA -0.179 55.120 55.300 -0.002 0.000 1.218 611 M CB 0.552 33.172 32.600 0.033 0.000 1.512 611 M HN 0.062 nan 8.290 nan 0.000 0.447 612 S N 3.045 118.765 115.700 0.034 0.000 2.626 612 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 612 S C 1.590 176.223 174.600 0.056 0.000 1.256 612 S CA 0.666 58.889 58.200 0.038 0.000 1.069 612 S CB 0.473 63.693 63.200 0.034 0.000 0.807 612 S HN 0.887 nan 8.310 nan 0.000 0.500 613 T N 4.238 118.826 114.554 0.055 0.000 2.751 613 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 613 T C 1.317 176.058 174.700 0.069 0.000 1.045 613 T CA 1.908 64.050 62.100 0.070 0.000 1.142 613 T CB -0.287 68.621 68.868 0.066 0.000 0.851 613 T HN 0.774 nan 8.240 nan 0.000 0.474 614 K N 0.355 120.787 120.400 0.054 0.000 2.444 614 K HA 0.132 4.451 4.320 -0.000 0.000 0.193 614 K C 1.041 177.667 176.600 0.045 0.000 1.024 614 K CA -0.013 56.300 56.287 0.044 0.000 1.077 614 K CB 0.316 32.838 32.500 0.036 0.000 0.833 614 K HN 0.295 nan 8.250 nan 0.000 0.517 615 K N 0.960 121.394 120.400 0.057 0.000 2.386 615 K HA 0.063 4.383 4.320 -0.000 0.000 0.249 615 K C 0.429 177.067 176.600 0.064 0.000 1.055 615 K CA -0.164 56.158 56.287 0.059 0.000 0.930 615 K CB 0.191 32.735 32.500 0.073 0.000 1.230 615 K HN -0.153 nan 8.250 nan 0.000 0.507 616 N N 0.457 119.196 118.700 0.065 0.000 2.467 616 N HA 0.135 4.875 4.740 -0.000 0.000 0.278 616 N C -1.473 174.094 175.510 0.096 0.000 1.306 616 N CA -0.053 53.037 53.050 0.067 0.000 0.905 616 N CB 0.343 38.855 38.487 0.041 0.000 1.236 616 N HN 0.097 nan 8.380 nan 0.000 0.509 617 V N 1.810 121.799 119.914 0.125 0.000 2.370 617 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 617 V C -0.520 175.712 176.094 0.230 0.000 1.023 617 V CA -0.782 61.603 62.300 0.142 0.000 0.857 617 V CB 1.063 32.954 31.823 0.114 0.000 0.985 617 V HN 0.075 nan 8.190 nan 0.000 0.443 618 F N 6.393 126.366 119.950 0.037 0.000 2.411 618 F HA 0.646 5.173 4.527 -0.000 0.000 0.352 618 F C -0.080 175.751 175.800 0.052 0.000 1.123 618 F CA -1.074 56.956 58.000 0.050 0.000 1.044 618 F CB 1.057 40.086 39.000 0.048 0.000 1.135 618 F HN 0.336 nan 8.300 nan 0.000 0.461 619 I N 7.247 127.525 120.570 -0.488 0.000 2.353 619 I HA 0.357 4.526 4.170 -0.000 0.000 0.293 619 I C -0.484 175.367 176.117 -0.443 0.000 0.992 619 I CA -0.331 60.795 61.300 -0.289 0.000 1.268 619 I CB 1.166 39.130 38.000 -0.059 0.000 1.387 619 I HN 0.394 nan 8.210 nan 0.000 0.478 620 I N 4.947 125.438 120.570 -0.132 0.000 2.466 620 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 620 I C 0.352 176.548 176.117 0.131 0.000 1.026 620 I CA -0.460 60.814 61.300 -0.043 0.000 1.078 620 I CB 2.004 40.068 38.000 0.106 0.000 1.249 620 I HN 0.629 nan 8.210 nan 0.000 0.429 621 G N 3.970 112.782 108.800 0.020 0.000 2.417 621 G HA2 0.831 4.791 3.960 -0.000 0.000 0.334 621 G HA3 0.831 4.791 3.960 -0.000 0.000 0.334 621 G C -1.246 173.721 174.900 0.112 0.000 1.150 621 G CA -0.526 44.592 45.100 0.030 0.000 0.923 621 G HN 0.773 nan 8.290 nan 0.000 0.485 622 A N 0.189 123.065 122.820 0.094 0.000 2.486 622 A HA 0.892 5.212 4.320 -0.000 0.000 0.300 622 A C -0.502 177.173 177.584 0.152 0.000 1.048 622 A CA -0.427 51.761 52.037 0.251 0.000 0.696 622 A CB 2.176 21.421 19.000 0.409 0.000 1.278 622 A HN 1.465 nan 8.150 nan 0.000 0.405 623 T N 0.020 114.704 114.554 0.217 0.000 2.957 623 T HA 0.411 4.761 4.350 -0.000 0.000 0.336 623 T C -0.507 174.346 174.700 0.255 0.000 1.462 623 T CA -0.046 62.157 62.100 0.171 0.000 1.073 623 T CB 0.862 69.794 68.868 0.107 0.000 1.319 623 T HN 0.929 nan 8.240 nan 0.000 0.485 624 N N 2.177 121.018 118.700 0.236 0.000 2.234 624 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 624 N C -0.115 175.630 175.510 0.391 0.000 1.151 624 N CA -0.741 52.542 53.050 0.388 0.000 0.865 624 N CB 0.532 39.219 38.487 0.334 0.000 1.066 624 N HN 0.205 nan 8.380 nan 0.000 0.515 625 R N 1.244 121.840 120.500 0.161 0.000 2.653 625 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 625 R C -2.124 174.052 176.300 -0.206 0.000 1.603 625 R CA -1.040 55.035 56.100 -0.042 0.000 1.671 625 R CB 1.238 31.513 30.300 -0.042 0.000 1.300 625 R HN 0.168 nan 8.270 nan 0.000 0.668 626 P HA -0.156 nan 4.420 nan 0.000 0.221 626 P C 0.750 177.748 177.300 -0.504 0.000 1.150 626 P CA 1.079 63.985 63.100 -0.324 0.000 0.800 626 P CB 0.238 31.733 31.700 -0.342 0.000 0.787 627 D N 1.446 121.311 120.400 -0.891 0.000 2.203 627 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 627 D C 1.778 177.867 176.300 -0.351 0.000 0.997 627 D CA 1.379 54.977 54.000 -0.670 0.000 0.863 627 D CB -1.068 39.285 40.800 -0.744 0.000 0.928 627 D HN 0.361 nan 8.370 nan 0.000 0.458 628 I N -2.568 117.826 120.570 -0.294 0.000 3.783 628 I HA 0.112 4.282 4.170 -0.000 0.000 0.310 628 I C 0.468 176.480 176.117 -0.174 0.000 1.274 628 I CA -0.656 60.526 61.300 -0.196 0.000 1.294 628 I CB -0.054 37.849 38.000 -0.161 0.000 1.051 628 I HN -0.284 nan 8.210 nan 0.000 0.435 629 I N 3.502 123.964 120.570 -0.180 0.000 2.919 629 I HA -0.127 4.043 4.170 -0.000 0.000 0.303 629 I C 0.545 176.577 176.117 -0.142 0.000 1.221 629 I CA 0.386 61.594 61.300 -0.153 0.000 1.444 629 I CB -0.636 37.278 38.000 -0.143 0.000 1.331 629 I HN 0.231 nan 8.210 nan 0.000 0.572 630 D N 9.164 129.485 120.400 -0.131 0.000 2.434 630 D HA 0.050 4.690 4.640 -0.000 0.000 0.252 630 D C -1.623 174.614 176.300 -0.104 0.000 1.185 630 D CA -1.584 52.347 54.000 -0.114 0.000 0.886 630 D CB 1.122 41.855 40.800 -0.111 0.000 1.148 630 D HN 0.223 nan 8.370 nan 0.000 0.483 631 P HA -0.163 nan 4.420 nan 0.000 0.217 631 P C 0.992 178.250 177.300 -0.071 0.000 1.148 631 P CA 1.754 64.804 63.100 -0.083 0.000 0.828 631 P CB 0.090 31.746 31.700 -0.073 0.000 0.783 632 A N -0.662 122.116 122.820 -0.070 0.000 2.032 632 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 632 A C 2.044 179.588 177.584 -0.068 0.000 1.165 632 A CA 1.487 53.486 52.037 -0.064 0.000 0.645 632 A CB -1.703 17.257 19.000 -0.066 0.000 0.807 632 A HN 0.192 nan 8.150 nan 0.000 0.453 633 I N -0.605 119.917 120.570 -0.080 0.000 2.567 633 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 633 I C 1.821 177.901 176.117 -0.061 0.000 1.184 633 I CA 0.991 62.242 61.300 -0.081 0.000 1.451 633 I CB -0.192 37.750 38.000 -0.096 0.000 1.089 633 I HN 0.295 nan 8.210 nan 0.000 0.441 634 L N -0.506 120.685 121.223 -0.054 0.000 2.477 634 L HA 0.138 4.478 4.340 -0.000 0.000 0.220 634 L C 1.114 177.969 176.870 -0.025 0.000 1.106 634 L CA -0.084 54.733 54.840 -0.038 0.000 0.851 634 L CB -0.383 41.650 42.059 -0.043 0.000 0.994 634 L HN 0.044 nan 8.230 nan 0.000 0.462 635 R N 1.244 121.726 120.500 -0.030 0.000 2.697 635 R HA 0.027 4.367 4.340 -0.000 0.000 0.265 635 R C -2.090 174.204 176.300 -0.010 0.000 1.009 635 R CA -1.450 54.638 56.100 -0.020 0.000 1.099 635 R CB -0.481 29.803 30.300 -0.026 0.000 0.965 635 R HN -0.141 nan 8.270 nan 0.000 0.428 636 P HA -0.125 nan 4.420 nan 0.000 0.264 636 P C 0.452 177.758 177.300 0.009 0.000 1.173 636 P CA 1.308 64.414 63.100 0.011 0.000 0.761 636 P CB 0.416 32.124 31.700 0.013 0.000 0.794 637 G N 1.603 110.415 108.800 0.020 0.000 2.159 637 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 637 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 637 G C 0.520 175.424 174.900 0.007 0.000 0.977 637 G CA 0.138 45.250 45.100 0.020 0.000 0.652 637 G HN 0.571 nan 8.290 nan 0.000 0.531 638 R N -1.295 119.204 120.500 -0.002 0.000 2.720 638 R HA 0.582 4.922 4.340 -0.000 0.000 0.100 638 R C 0.251 176.535 176.300 -0.027 0.000 1.008 638 R CA -0.702 55.385 56.100 -0.021 0.000 0.823 638 R CB -0.032 30.245 30.300 -0.037 0.000 0.714 638 R HN 0.131 nan 8.270 nan 0.000 0.365 639 L N 3.238 124.437 121.223 -0.040 0.000 2.358 639 L HA 0.194 4.534 4.340 -0.000 0.000 0.274 639 L C 0.214 177.076 176.870 -0.012 0.000 1.136 639 L CA -0.114 54.698 54.840 -0.047 0.000 0.970 639 L CB 0.410 42.431 42.059 -0.063 0.000 1.314 639 L HN 0.461 nan 8.230 nan 0.000 0.427 640 D N 0.500 120.907 120.400 0.012 0.000 2.162 640 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 640 D C 0.550 176.882 176.300 0.054 0.000 0.967 640 D CA 1.049 55.069 54.000 0.034 0.000 0.840 640 D CB 0.495 41.327 40.800 0.052 0.000 0.972 640 D HN 0.512 nan 8.370 nan 0.000 0.482 641 Q N 1.680 121.519 119.800 0.065 0.000 2.423 641 Q HA 0.185 4.525 4.340 -0.000 0.000 0.235 641 Q C 0.070 176.138 176.000 0.113 0.000 1.100 641 Q CA -0.218 55.643 55.803 0.096 0.000 0.908 641 Q CB 1.167 29.977 28.738 0.121 0.000 1.312 641 Q HN 0.144 nan 8.270 nan 0.000 0.497 642 L N 3.765 125.077 121.223 0.148 0.000 2.455 642 L HA 0.269 4.608 4.340 -0.000 0.000 0.272 642 L C 0.361 177.430 176.870 0.332 0.000 1.174 642 L CA 0.540 55.536 54.840 0.260 0.000 0.869 642 L CB 0.005 42.211 42.059 0.245 0.000 1.130 642 L HN 0.550 nan 8.230 nan 0.000 0.474 643 I N 4.337 125.156 120.570 0.415 0.000 2.512 643 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 643 I C -0.946 175.229 176.117 0.097 0.000 1.069 643 I CA -0.823 60.676 61.300 0.332 0.000 1.056 643 I CB 2.297 40.559 38.000 0.437 0.000 1.229 643 I HN 0.359 nan 8.210 nan 0.000 0.429 644 Y N 7.853 127.992 120.300 -0.270 0.000 2.350 644 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 644 Y C -0.668 175.028 175.900 -0.340 0.000 1.006 644 Y CA -0.851 56.830 58.100 -0.698 0.000 1.166 644 Y CB 0.754 38.958 38.460 -0.426 0.000 1.168 644 Y HN 0.362 nan 8.280 nan 0.000 0.502 645 I N 10.368 130.593 120.570 -0.576 0.000 2.307 645 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 645 I C -2.124 173.475 176.117 -0.863 0.000 1.054 645 I CA -2.552 58.396 61.300 -0.587 0.000 1.218 645 I CB 0.728 38.482 38.000 -0.409 0.000 1.398 645 I HN 0.489 nan 8.210 nan 0.000 0.475 646 P HA 0.243 nan 4.420 nan 0.000 0.279 646 P C -0.197 176.840 177.300 -0.439 0.000 1.276 646 P CA -0.684 61.822 63.100 -0.990 0.000 0.801 646 P CB 0.928 32.181 31.700 -0.746 0.000 1.127 647 L N 1.436 122.502 121.223 -0.260 0.000 2.499 647 L HA 0.124 4.464 4.340 -0.000 0.000 0.281 647 L C -1.539 175.264 176.870 -0.111 0.000 1.234 647 L CA -0.750 54.006 54.840 -0.139 0.000 0.839 647 L CB -0.957 41.068 42.059 -0.056 0.000 1.104 647 L HN 0.362 nan 8.230 nan 0.000 0.500 648 P HA 0.106 nan 4.420 nan 0.000 0.276 648 P C -1.285 175.996 177.300 -0.032 0.000 1.230 648 P CA -0.569 62.498 63.100 -0.056 0.000 0.776 648 P CB 0.683 32.364 31.700 -0.031 0.000 0.888 649 D N 0.907 121.284 120.400 -0.038 0.000 2.433 649 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 649 D C 1.090 177.372 176.300 -0.031 0.000 1.226 649 D CA -0.372 53.612 54.000 -0.027 0.000 1.015 649 D CB 0.354 41.139 40.800 -0.025 0.000 1.091 649 D HN 0.120 nan 8.370 nan 0.000 0.527 650 E N -0.026 120.154 120.200 -0.033 0.000 2.119 650 E HA -0.320 4.030 4.350 -0.000 0.000 0.221 650 E C 1.779 178.352 176.600 -0.045 0.000 1.062 650 E CA 2.361 58.735 56.400 -0.044 0.000 0.894 650 E CB -0.295 29.383 29.700 -0.038 0.000 0.785 650 E HN 0.518 nan 8.360 nan 0.000 0.472 651 K N 0.023 120.402 120.400 -0.036 0.000 2.025 651 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 651 K C 2.448 179.027 176.600 -0.034 0.000 1.049 651 K CA 1.343 57.610 56.287 -0.034 0.000 0.933 651 K CB -0.244 32.238 32.500 -0.029 0.000 0.714 651 K HN -0.036 nan 8.250 nan 0.000 0.438 652 S N 1.161 116.840 115.700 -0.035 0.000 2.365 652 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 652 S C 1.867 176.448 174.600 -0.031 0.000 1.039 652 S CA 1.357 59.536 58.200 -0.036 0.000 1.033 652 S CB -0.258 62.917 63.200 -0.043 0.000 0.887 652 S HN 0.275 nan 8.310 nan 0.000 0.447 653 R N 0.438 120.917 120.500 -0.033 0.000 2.117 653 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 653 R C 2.221 178.499 176.300 -0.036 0.000 1.143 653 R CA 1.421 57.502 56.100 -0.033 0.000 0.968 653 R CB -0.783 29.485 30.300 -0.052 0.000 0.863 653 R HN 0.301 nan 8.270 nan 0.000 0.444 654 V N 1.080 120.970 119.914 -0.041 0.000 2.233 654 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 654 V C 2.545 178.625 176.094 -0.024 0.000 1.050 654 V CA 2.049 64.327 62.300 -0.037 0.000 1.010 654 V CB -0.948 30.854 31.823 -0.036 0.000 0.637 654 V HN 0.415 nan 8.190 nan 0.000 0.444 655 A N -0.032 122.775 122.820 -0.021 0.000 1.892 655 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 655 A C 2.203 179.784 177.584 -0.005 0.000 1.188 655 A CA 2.322 54.351 52.037 -0.013 0.000 0.631 655 A CB -0.698 18.293 19.000 -0.016 0.000 0.822 655 A HN 0.529 nan 8.150 nan 0.000 0.447 656 I N -0.612 119.954 120.570 -0.007 0.000 2.286 656 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 656 I C 2.390 178.516 176.117 0.016 0.000 1.115 656 I CA 1.082 62.384 61.300 0.003 0.000 1.392 656 I CB -0.288 37.714 38.000 0.003 0.000 1.065 656 I HN 0.315 nan 8.210 nan 0.000 0.418 657 L N 0.317 121.547 121.223 0.012 0.000 2.056 657 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 657 L C 2.620 179.508 176.870 0.029 0.000 1.078 657 L CA 1.418 56.275 54.840 0.028 0.000 0.749 657 L CB -0.503 41.557 42.059 0.002 0.000 0.901 657 L HN 0.155 nan 8.230 nan 0.000 0.433 658 K N 0.026 120.432 120.400 0.010 0.000 2.032 658 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 658 K C 2.225 178.837 176.600 0.019 0.000 1.048 658 K CA 1.487 57.781 56.287 0.011 0.000 0.927 658 K CB -0.346 32.154 32.500 0.001 0.000 0.712 658 K HN 0.285 nan 8.250 nan 0.000 0.441 659 A N 2.056 124.886 122.820 0.016 0.000 1.883 659 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 659 A C 1.852 179.447 177.584 0.018 0.000 1.186 659 A CA 1.932 53.978 52.037 0.016 0.000 0.624 659 A CB -0.608 18.400 19.000 0.013 0.000 0.822 659 A HN 0.256 nan 8.150 nan 0.000 0.444 660 N N -0.727 117.989 118.700 0.027 0.000 2.453 660 N HA 0.023 4.763 4.740 -0.000 0.000 0.183 660 N C 1.064 176.601 175.510 0.045 0.000 1.041 660 N CA 0.843 53.913 53.050 0.034 0.000 0.900 660 N CB -0.149 38.368 38.487 0.049 0.000 0.961 660 N HN 0.509 nan 8.380 nan 0.000 0.443 661 L N -1.007 120.248 121.223 0.053 0.000 2.766 661 L HA 0.286 4.626 4.340 -0.000 0.000 0.242 661 L C 1.731 178.626 176.870 0.042 0.000 1.136 661 L CA -0.144 54.735 54.840 0.065 0.000 0.933 661 L CB 0.261 42.385 42.059 0.107 0.000 1.241 661 L HN -0.057 nan 8.230 nan 0.000 0.522 662 R N 1.247 121.763 120.500 0.028 0.000 2.134 662 R HA -0.176 4.164 4.340 -0.000 0.000 0.248 662 R C 0.806 177.116 176.300 0.016 0.000 1.143 662 R CA 1.494 57.605 56.100 0.019 0.000 0.957 662 R CB -0.073 30.235 30.300 0.013 0.000 0.867 662 R HN 0.254 nan 8.270 nan 0.000 0.441 663 K N 0.370 120.778 120.400 0.013 0.000 2.969 663 K HA 0.200 4.520 4.320 -0.000 0.000 0.222 663 K C -0.796 175.811 176.600 0.011 0.000 1.172 663 K CA -0.101 56.190 56.287 0.007 0.000 1.192 663 K CB 1.161 33.660 32.500 -0.002 0.000 1.111 663 K HN -0.024 nan 8.250 nan 0.000 0.457 664 S N 1.257 116.970 115.700 0.022 0.000 2.546 664 S HA 0.352 4.822 4.470 -0.000 0.000 0.274 664 S C -2.767 171.856 174.600 0.038 0.000 1.121 664 S CA -1.224 56.993 58.200 0.028 0.000 0.887 664 S CB 1.968 65.192 63.200 0.041 0.000 1.094 664 S HN 0.075 nan 8.310 nan 0.000 0.474 665 P HA 0.198 nan 4.420 nan 0.000 0.238 665 P C -0.392 176.952 177.300 0.073 0.000 1.794 665 P CA -0.424 62.702 63.100 0.044 0.000 1.088 665 P CB -0.532 31.187 31.700 0.033 0.000 1.923 666 V N 0.116 120.081 119.914 0.084 0.000 2.439 666 V HA 0.533 4.653 4.120 -0.000 0.000 0.271 666 V C 0.699 176.847 176.094 0.090 0.000 1.040 666 V CA -1.459 60.913 62.300 0.119 0.000 1.002 666 V CB -0.231 31.652 31.823 0.100 0.000 1.000 666 V HN 0.474 nan 8.190 nan 0.000 0.477 667 A N 4.476 127.365 122.820 0.115 0.000 2.561 667 A HA 0.199 4.519 4.320 -0.000 0.000 0.234 667 A C 1.325 178.933 177.584 0.041 0.000 1.055 667 A CA 0.265 52.348 52.037 0.077 0.000 0.756 667 A CB -0.067 18.989 19.000 0.094 0.000 0.986 667 A HN 1.013 nan 8.150 nan 0.000 0.505 668 K N 1.175 121.589 120.400 0.022 0.000 2.063 668 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 668 K C 1.449 178.042 176.600 -0.011 0.000 1.048 668 K CA 1.745 58.035 56.287 0.004 0.000 0.928 668 K CB -0.177 32.324 32.500 0.002 0.000 0.713 668 K HN 0.917 nan 8.250 nan 0.000 0.442 669 D N 1.411 121.804 120.400 -0.012 0.000 2.117 669 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 669 D C 0.605 176.875 176.300 -0.050 0.000 0.987 669 D CA 0.600 54.582 54.000 -0.030 0.000 0.829 669 D CB -0.726 40.057 40.800 -0.027 0.000 0.961 669 D HN -0.092 nan 8.370 nan 0.000 0.460 670 V N 2.217 122.103 119.914 -0.047 0.000 2.621 670 V HA -0.113 4.007 4.120 -0.000 0.000 0.300 670 V C 0.255 176.261 176.094 -0.147 0.000 1.031 670 V CA 0.575 62.810 62.300 -0.108 0.000 1.210 670 V CB -0.092 31.652 31.823 -0.132 0.000 0.864 670 V HN 0.198 nan 8.190 nan 0.000 0.477 671 D N 5.131 125.444 120.400 -0.144 0.000 2.412 671 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 671 D C 0.724 176.979 176.300 -0.076 0.000 1.093 671 D CA -0.272 53.674 54.000 -0.090 0.000 0.850 671 D CB 1.178 41.937 40.800 -0.069 0.000 1.046 671 D HN 0.396 nan 8.370 nan 0.000 0.507 672 L N 2.695 123.855 121.223 -0.105 0.000 2.131 672 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 672 L C 1.800 178.643 176.870 -0.045 0.000 1.087 672 L CA 0.525 55.297 54.840 -0.113 0.000 0.767 672 L CB -0.132 41.855 42.059 -0.121 0.000 0.917 672 L HN 0.300 nan 8.230 nan 0.000 0.441 673 E N 0.083 120.275 120.200 -0.013 0.000 2.219 673 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 673 E C 1.738 178.352 176.600 0.024 0.000 0.998 673 E CA 1.333 57.732 56.400 -0.001 0.000 0.818 673 E CB -0.275 29.431 29.700 0.010 0.000 0.741 673 E HN 0.406 nan 8.360 nan 0.000 0.477 674 F N 0.003 119.898 119.950 -0.093 0.000 2.179 674 F HA 0.056 4.583 4.527 -0.000 0.000 0.292 674 F C 1.841 177.579 175.800 -0.103 0.000 1.089 674 F CA 0.735 58.683 58.000 -0.087 0.000 1.295 674 F CB -0.197 38.753 39.000 -0.083 0.000 1.041 674 F HN -0.053 nan 8.300 nan 0.000 0.487 675 L N 0.193 121.399 121.223 -0.028 0.000 2.081 675 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 675 L C 2.676 179.391 176.870 -0.257 0.000 1.080 675 L CA 1.422 56.169 54.840 -0.156 0.000 0.754 675 L CB -0.870 41.127 42.059 -0.103 0.000 0.893 675 L HN 0.333 nan 8.230 nan 0.000 0.433 676 A N -0.612 122.094 122.820 -0.191 0.000 1.902 676 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 676 A C 2.175 179.624 177.584 -0.225 0.000 1.181 676 A CA 1.479 53.408 52.037 -0.179 0.000 0.623 676 A CB -0.287 18.646 19.000 -0.110 0.000 0.818 676 A HN 0.226 nan 8.150 nan 0.000 0.443 677 K N -0.875 119.357 120.400 -0.279 0.000 2.211 677 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 677 K C 1.563 177.939 176.600 -0.372 0.000 1.050 677 K CA 0.770 56.876 56.287 -0.301 0.000 0.945 677 K CB -0.355 31.949 32.500 -0.326 0.000 0.732 677 K HN 0.386 nan 8.250 nan 0.000 0.451 678 M N 0.828 120.132 119.600 -0.492 0.000 2.562 678 M HA -0.019 4.461 4.480 -0.000 0.000 0.257 678 M C 0.304 176.367 176.300 -0.394 0.000 1.099 678 M CA 0.630 55.661 55.300 -0.448 0.000 1.099 678 M CB -0.690 31.627 32.600 -0.472 0.000 1.427 678 M HN 0.006 nan 8.290 nan 0.000 0.489 679 T N -2.186 112.103 114.554 -0.442 0.000 2.841 679 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 679 T C 0.479 175.084 174.700 -0.159 0.000 1.000 679 T CA -0.849 60.848 62.100 -0.672 0.000 0.977 679 T CB 2.538 70.766 68.868 -1.068 0.000 0.979 679 T HN -0.005 nan 8.240 nan 0.000 0.446 680 N N 1.975 120.806 118.700 0.218 0.000 3.189 680 N HA 0.232 4.972 4.740 -0.000 0.000 0.204 680 N C 2.010 177.675 175.510 0.259 0.000 1.231 680 N CA 0.504 53.676 53.050 0.203 0.000 1.130 680 N CB -0.398 38.155 38.487 0.109 0.000 1.393 680 N HN 0.821 nan 8.380 nan 0.000 0.540 681 G N 0.871 109.792 108.800 0.203 0.000 2.842 681 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.203 681 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.203 681 G C -0.154 174.769 174.900 0.038 0.000 1.172 681 G CA 0.075 45.226 45.100 0.086 0.000 0.843 681 G HN 0.108 nan 8.290 nan 0.000 0.516 682 F N 1.967 121.912 119.950 -0.008 0.000 2.472 682 F HA 0.299 4.826 4.527 -0.000 0.000 0.364 682 F C 1.327 177.115 175.800 -0.020 0.000 1.090 682 F CA -0.582 57.413 58.000 -0.007 0.000 1.188 682 F CB 0.925 39.920 39.000 -0.008 0.000 1.105 682 F HN 0.073 nan 8.300 nan 0.000 0.536 683 S N 1.918 117.655 115.700 0.061 0.000 2.693 683 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 683 S C 1.380 176.016 174.600 0.060 0.000 1.192 683 S CA -0.404 57.811 58.200 0.025 0.000 0.994 683 S CB 1.405 64.588 63.200 -0.028 0.000 1.012 683 S HN 0.776 nan 8.310 nan 0.000 0.550 684 G N 0.902 109.714 108.800 0.020 0.000 2.513 684 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 684 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 684 G C 1.561 176.486 174.900 0.042 0.000 1.160 684 G CA 1.104 46.220 45.100 0.026 0.000 0.767 684 G HN 1.168 nan 8.290 nan 0.000 0.571 685 A N 1.296 124.129 122.820 0.022 0.000 1.865 685 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 685 A C 2.114 179.725 177.584 0.045 0.000 1.191 685 A CA 2.232 54.283 52.037 0.023 0.000 0.623 685 A CB -0.640 18.364 19.000 0.007 0.000 0.826 685 A HN 0.331 nan 8.150 nan 0.000 0.444 686 D N -0.048 120.378 120.400 0.043 0.000 2.158 686 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 686 D C 1.924 178.365 176.300 0.234 0.000 0.995 686 D CA 1.340 55.385 54.000 0.075 0.000 0.846 686 D CB -0.367 40.385 40.800 -0.080 0.000 0.941 686 D HN 0.490 nan 8.370 nan 0.000 0.456 687 L N 0.530 121.897 121.223 0.239 0.000 2.044 687 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 687 L C 2.625 179.583 176.870 0.148 0.000 1.075 687 L CA 1.142 56.109 54.840 0.212 0.000 0.747 687 L CB -0.748 41.397 42.059 0.142 0.000 0.903 687 L HN -0.027 nan 8.230 nan 0.000 0.435 688 T N -0.770 113.845 114.554 0.101 0.000 2.653 688 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 688 T C 1.755 176.494 174.700 0.065 0.000 1.035 688 T CA 1.959 64.101 62.100 0.069 0.000 1.154 688 T CB -0.264 68.629 68.868 0.041 0.000 0.862 688 T HN 0.262 nan 8.240 nan 0.000 0.441 689 E N 0.942 121.186 120.200 0.073 0.000 2.085 689 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 689 E C 1.939 178.580 176.600 0.068 0.000 0.994 689 E CA 1.179 57.614 56.400 0.059 0.000 0.801 689 E CB -0.610 29.128 29.700 0.063 0.000 0.743 689 E HN 0.602 nan 8.360 nan 0.000 0.453 690 I N -0.182 120.464 120.570 0.126 0.000 2.099 690 I HA -0.396 3.774 4.170 -0.000 0.000 0.239 690 I C 2.497 178.637 176.117 0.039 0.000 1.066 690 I CA 1.342 62.721 61.300 0.132 0.000 1.324 690 I CB -0.545 37.583 38.000 0.213 0.000 1.037 690 I HN 0.236 nan 8.210 nan 0.000 0.401 691 C N 0.189 119.533 119.300 0.073 0.000 2.385 691 C HA -0.249 4.211 4.460 -0.000 0.000 0.275 691 C C 2.825 177.740 174.990 -0.124 0.000 1.207 691 C CA 1.007 60.011 59.018 -0.022 0.000 1.760 691 C CB -1.401 26.389 27.740 0.083 0.000 2.051 691 C HN 0.534 nan 8.230 nan 0.000 0.467 692 Q N 0.161 119.925 119.800 -0.060 0.000 2.077 692 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 692 Q C 2.546 178.474 176.000 -0.120 0.000 0.989 692 Q CA 1.674 57.430 55.803 -0.079 0.000 0.853 692 Q CB -0.200 28.511 28.738 -0.046 0.000 0.907 692 Q HN 0.693 nan 8.270 nan 0.000 0.418 693 R N 0.049 120.482 120.500 -0.111 0.000 2.081 693 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 693 R C 2.298 178.484 176.300 -0.190 0.000 1.131 693 R CA 1.113 57.129 56.100 -0.140 0.000 0.960 693 R CB -0.509 29.729 30.300 -0.104 0.000 0.856 693 R HN 0.195 nan 8.270 nan 0.000 0.436 694 A N 1.342 124.000 122.820 -0.270 0.000 1.865 694 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 694 A C 2.504 179.855 177.584 -0.388 0.000 1.191 694 A CA 1.642 53.420 52.037 -0.431 0.000 0.623 694 A CB -1.080 17.321 19.000 -0.997 0.000 0.826 694 A HN 0.463 nan 8.150 nan 0.000 0.444 695 C N -0.761 118.352 119.300 -0.312 0.000 2.386 695 C HA -0.155 4.305 4.460 -0.000 0.000 0.279 695 C C 2.725 177.578 174.990 -0.228 0.000 1.208 695 C CA 1.563 60.438 59.018 -0.240 0.000 1.747 695 C CB -1.186 26.461 27.740 -0.155 0.000 2.046 695 C HN 0.652 nan 8.230 nan 0.000 0.453 696 K N 0.079 120.369 120.400 -0.183 0.000 2.173 696 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 696 K C 1.782 178.276 176.600 -0.177 0.000 1.046 696 K CA 1.307 57.501 56.287 -0.155 0.000 0.929 696 K CB -0.303 32.115 32.500 -0.136 0.000 0.720 696 K HN 0.535 nan 8.250 nan 0.000 0.453 697 L N -0.162 120.926 121.223 -0.224 0.000 2.072 697 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 697 L C 2.540 179.191 176.870 -0.365 0.000 1.079 697 L CA 1.034 55.744 54.840 -0.215 0.000 0.752 697 L CB -0.487 41.495 42.059 -0.128 0.000 0.906 697 L HN 0.215 nan 8.230 nan 0.000 0.436 698 A N 0.399 122.827 122.820 -0.653 0.000 1.877 698 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 698 A C 2.173 179.607 177.584 -0.251 0.000 1.186 698 A CA 1.505 53.142 52.037 -0.667 0.000 0.620 698 A CB -0.656 18.005 19.000 -0.564 0.000 0.822 698 A HN 0.325 nan 8.150 nan 0.000 0.443 699 I N -0.734 119.721 120.570 -0.192 0.000 2.127 699 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 699 I C 2.721 178.791 176.117 -0.079 0.000 1.075 699 I CA 1.869 63.104 61.300 -0.109 0.000 1.334 699 I CB -0.367 37.576 38.000 -0.095 0.000 1.040 699 I HN 0.385 nan 8.210 nan 0.000 0.405 700 R N 0.885 121.335 120.500 -0.084 0.000 2.127 700 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 700 R C 2.119 178.404 176.300 -0.026 0.000 1.134 700 R CA 1.556 57.625 56.100 -0.051 0.000 0.975 700 R CB -0.210 30.058 30.300 -0.054 0.000 0.865 700 R HN 0.360 nan 8.270 nan 0.000 0.447 701 E N 0.137 120.323 120.200 -0.024 0.000 2.216 701 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 701 E C 1.752 178.370 176.600 0.031 0.000 0.988 701 E CA 1.087 57.511 56.400 0.040 0.000 0.834 701 E CB 0.106 29.900 29.700 0.158 0.000 0.772 701 E HN 0.350 nan 8.360 nan 0.000 0.479 702 S N 0.682 116.382 115.700 -0.001 0.000 2.317 702 S HA -0.068 4.402 4.470 -0.000 0.000 0.212 702 S C 2.154 176.753 174.600 -0.002 0.000 1.030 702 S CA 0.798 58.999 58.200 0.001 0.000 0.970 702 S CB -0.440 62.751 63.200 -0.014 0.000 0.928 702 S HN 0.223 nan 8.310 nan 0.000 0.451 703 I N 1.850 122.413 120.570 -0.013 0.000 2.381 703 I HA -0.234 3.936 4.170 -0.000 0.000 0.255 703 I C 2.736 178.850 176.117 -0.004 0.000 1.140 703 I CA 1.832 63.126 61.300 -0.011 0.000 1.404 703 I CB -0.515 37.475 38.000 -0.017 0.000 1.075 703 I HN 0.571 nan 8.210 nan 0.000 0.433 704 E N 0.986 121.185 120.200 -0.001 0.000 2.023 704 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 704 E C 2.348 178.953 176.600 0.007 0.000 1.003 704 E CA 2.151 58.554 56.400 0.005 0.000 0.809 704 E CB -0.023 29.683 29.700 0.011 0.000 0.755 704 E HN 0.548 nan 8.360 nan 0.000 0.449 705 S N 0.340 116.047 115.700 0.011 0.000 2.370 705 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 705 S C 1.734 176.338 174.600 0.007 0.000 1.033 705 S CA 1.579 59.786 58.200 0.011 0.000 1.011 705 S CB -0.481 62.729 63.200 0.016 0.000 0.852 705 S HN 0.346 nan 8.310 nan 0.000 0.457 706 E N 1.317 121.520 120.200 0.005 0.000 2.007 706 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 706 E C 0.980 177.581 176.600 0.002 0.000 0.999 706 E CA 0.942 57.344 56.400 0.003 0.000 0.811 706 E CB -0.346 29.354 29.700 0.001 0.000 0.762 706 E HN 0.477 nan 8.360 nan 0.000 0.450 729 P HA 0.774 nan 4.420 nan 0.000 0.253 729 P C -1.009 176.312 177.300 0.035 0.000 1.667 729 P CA 0.372 63.487 63.100 0.026 0.000 1.118 729 P CB 1.025 32.730 31.700 0.008 0.000 1.595 730 E N 2.390 122.627 120.200 0.060 0.000 2.274 730 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 730 E C -0.592 176.082 176.600 0.123 0.000 0.891 730 E CA -0.612 55.832 56.400 0.073 0.000 0.784 730 E CB 1.405 31.145 29.700 0.067 0.000 1.225 730 E HN 0.255 nan 8.360 nan 0.000 0.412 731 I N 4.255 124.895 120.570 0.116 0.000 2.578 731 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 731 I C 0.127 176.426 176.117 0.304 0.000 1.126 731 I CA 0.475 61.876 61.300 0.167 0.000 1.380 731 I CB -0.506 37.517 38.000 0.038 0.000 1.408 731 I HN 0.610 nan 8.210 nan 0.000 0.532 732 R N 5.773 126.531 120.500 0.429 0.000 2.939 732 R HA 0.521 4.861 4.340 -0.000 0.000 0.254 732 R C 1.067 177.515 176.300 0.247 0.000 1.123 732 R CA -0.843 55.410 56.100 0.254 0.000 1.020 732 R CB 1.065 31.421 30.300 0.094 0.000 1.206 732 R HN 0.512 nan 8.270 nan 0.000 0.491 733 R N 0.648 121.237 120.500 0.147 0.000 2.206 733 R HA -0.279 4.061 4.340 -0.000 0.000 0.240 733 R C 1.229 177.608 176.300 0.131 0.000 1.117 733 R CA 2.942 59.117 56.100 0.125 0.000 0.915 733 R CB -0.826 29.488 30.300 0.023 0.000 0.888 733 R HN 0.926 nan 8.270 nan 0.000 0.432 734 D N -1.335 119.062 120.400 -0.006 0.000 2.309 734 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 734 D C 1.555 177.860 176.300 0.009 0.000 0.968 734 D CA 1.560 55.543 54.000 -0.029 0.000 0.882 734 D CB -0.592 40.139 40.800 -0.115 0.000 0.918 734 D HN 0.628 nan 8.370 nan 0.000 0.503 735 H N -0.577 118.543 119.070 0.083 0.000 2.307 735 H HA 0.017 4.573 4.556 -0.000 0.000 0.303 735 H C 1.766 177.089 175.328 -0.009 0.000 1.073 735 H CA 1.029 57.080 56.048 0.006 0.000 1.338 735 H CB -0.175 29.547 29.762 -0.068 0.000 1.389 735 H HN 0.024 nan 8.280 nan 0.000 0.503 736 F N 1.519 121.573 119.950 0.173 0.000 2.126 736 F HA -0.186 4.341 4.527 0.000 0.000 0.299 736 F C 2.347 178.213 175.800 0.110 0.000 1.096 736 F CA 1.386 59.458 58.000 0.119 0.000 1.255 736 F CB -0.199 38.856 39.000 0.092 0.000 0.997 736 F HN 0.221 nan 8.300 nan 0.000 0.479 737 E N -0.271 120.102 120.200 0.288 0.000 2.049 737 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 737 E C 2.162 178.864 176.600 0.171 0.000 1.007 737 E CA 1.440 57.953 56.400 0.188 0.000 0.809 737 E CB -0.378 29.393 29.700 0.119 0.000 0.749 737 E HN 0.380 nan 8.360 nan 0.000 0.450 738 E N 0.171 120.468 120.200 0.162 0.000 2.274 738 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 738 E C 1.881 178.628 176.600 0.245 0.000 0.996 738 E CA 0.611 57.119 56.400 0.181 0.000 0.840 738 E CB 0.102 29.898 29.700 0.161 0.000 0.772 738 E HN 0.197 nan 8.360 nan 0.000 0.491 739 A N 0.669 123.603 122.820 0.190 0.000 1.929 739 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 739 A C 2.047 179.790 177.584 0.264 0.000 1.176 739 A CA 0.814 52.957 52.037 0.177 0.000 0.628 739 A CB -0.245 18.777 19.000 0.038 0.000 0.816 739 A HN 0.163 nan 8.150 nan 0.000 0.444 740 M N -0.209 119.532 119.600 0.234 0.000 2.358 740 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 740 M C 1.698 178.104 176.300 0.177 0.000 1.064 740 M CA 0.952 56.376 55.300 0.206 0.000 1.093 740 M CB -1.091 31.611 32.600 0.170 0.000 1.401 740 M HN 0.305 nan 8.290 nan 0.000 0.440 741 R N -0.751 119.849 120.500 0.167 0.000 2.341 741 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 741 R C 0.270 176.422 176.300 -0.246 0.000 1.082 741 R CA 0.790 56.865 56.100 -0.043 0.000 1.017 741 R CB -0.330 29.897 30.300 -0.122 0.000 0.860 741 R HN 0.327 nan 8.270 nan 0.000 0.473 742 F N -0.627 119.368 119.950 0.076 0.000 2.835 742 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 742 F C 0.424 176.280 175.800 0.092 0.000 1.202 742 F CA -0.802 57.238 58.000 0.068 0.000 1.240 742 F CB 0.320 39.349 39.000 0.048 0.000 1.005 742 F HN -0.214 nan 8.300 nan 0.000 0.507 743 A N 1.340 124.319 122.820 0.265 0.000 2.362 743 A HA 0.659 4.979 4.320 -0.000 0.000 0.276 743 A C 0.506 178.220 177.584 0.216 0.000 1.153 743 A CA -0.318 51.910 52.037 0.320 0.000 0.813 743 A CB 0.556 19.824 19.000 0.447 0.000 1.081 743 A HN 0.237 nan 8.150 nan 0.000 0.507 744 R N 1.076 121.615 120.500 0.064 0.000 2.810 744 R HA 0.577 4.917 4.340 -0.000 0.000 0.245 744 R C -0.642 175.361 176.300 -0.495 0.000 1.168 744 R CA -0.709 55.327 56.100 -0.108 0.000 1.096 744 R CB 1.277 31.539 30.300 -0.064 0.000 1.259 744 R HN 0.808 nan 8.270 nan 0.000 0.518 745 R N -0.082 120.167 120.500 -0.419 0.000 2.451 745 R HA 0.162 4.502 4.340 -0.000 0.000 0.307 745 R C 1.136 177.277 176.300 -0.265 0.000 0.965 745 R CA -0.210 55.559 56.100 -0.551 0.000 0.865 745 R CB 1.739 31.800 30.300 -0.398 0.000 1.174 745 R HN 0.792 nan 8.270 nan 0.000 0.455 746 S N 1.221 116.785 115.700 -0.226 0.000 2.368 746 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 746 S C 0.983 175.552 174.600 -0.052 0.000 1.029 746 S CA 0.437 58.577 58.200 -0.100 0.000 0.988 746 S CB -0.027 63.135 63.200 -0.063 0.000 0.838 746 S HN 0.275 nan 8.310 nan 0.000 0.462 747 V N 3.155 123.037 119.914 -0.053 0.000 2.407 747 V HA 0.595 4.715 4.120 -0.000 0.000 0.278 747 V C 0.451 176.551 176.094 0.009 0.000 1.037 747 V CA -0.616 61.692 62.300 0.014 0.000 0.900 747 V CB 0.901 32.745 31.823 0.036 0.000 0.983 747 V HN 0.552 nan 8.190 nan 0.000 0.459 748 S N 1.703 117.423 115.700 0.033 0.000 2.610 748 S HA 0.232 4.702 4.470 -0.000 0.000 0.273 748 S C 0.832 175.457 174.600 0.041 0.000 1.274 748 S CA -0.152 58.062 58.200 0.025 0.000 1.023 748 S CB 1.316 64.528 63.200 0.019 0.000 0.962 748 S HN 0.794 nan 8.310 nan 0.000 0.523 749 D N 2.477 122.895 120.400 0.030 0.000 2.158 749 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 749 D C 1.476 177.789 176.300 0.021 0.000 0.995 749 D CA 1.719 55.738 54.000 0.031 0.000 0.846 749 D CB -0.653 40.160 40.800 0.022 0.000 0.941 749 D HN 0.620 nan 8.370 nan 0.000 0.456 750 N N 1.317 120.022 118.700 0.008 0.000 2.018 750 N HA -0.168 4.572 4.740 -0.000 0.000 0.196 750 N C 1.275 176.765 175.510 -0.033 0.000 1.043 750 N CA 1.646 54.687 53.050 -0.016 0.000 0.856 750 N CB -0.485 37.993 38.487 -0.015 0.000 1.042 750 N HN 0.289 nan 8.380 nan 0.000 0.423 751 D N 1.449 121.851 120.400 0.004 0.000 2.106 751 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 751 D C 2.248 178.596 176.300 0.081 0.000 0.997 751 D CA 0.803 54.810 54.000 0.012 0.000 0.834 751 D CB -0.547 40.338 40.800 0.143 0.000 0.956 751 D HN 0.314 nan 8.370 nan 0.000 0.448 752 I N 0.881 121.554 120.570 0.171 0.000 2.151 752 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 752 I C 2.720 178.914 176.117 0.129 0.000 1.080 752 I CA 1.256 62.699 61.300 0.238 0.000 1.339 752 I CB -0.265 37.817 38.000 0.136 0.000 1.039 752 I HN -0.072 nan 8.210 nan 0.000 0.409 753 R N 0.844 121.350 120.500 0.010 0.000 2.096 753 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 753 R C 2.364 178.541 176.300 -0.205 0.000 1.139 753 R CA 1.723 57.785 56.100 -0.065 0.000 0.952 753 R CB -0.330 29.932 30.300 -0.064 0.000 0.854 753 R HN 0.362 nan 8.270 nan 0.000 0.436 754 K N -0.498 119.698 120.400 -0.341 0.000 2.074 754 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 754 K C 1.999 177.865 176.600 -1.223 0.000 1.048 754 K CA 1.809 57.623 56.287 -0.789 0.000 0.926 754 K CB -0.243 31.787 32.500 -0.784 0.000 0.713 754 K HN 0.242 nan 8.250 nan 0.000 0.444 755 Y N 1.551 121.542 120.300 -0.514 0.000 2.181 755 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 755 Y C 2.372 178.136 175.900 -0.227 0.000 1.146 755 Y CA 1.014 58.981 58.100 -0.222 0.000 1.164 755 Y CB -0.081 38.514 38.460 0.225 0.000 0.982 755 Y HN 0.072 nan 8.280 nan 0.000 0.515 756 E N -0.035 120.133 120.200 -0.052 0.000 2.118 756 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 756 E C 2.094 178.624 176.600 -0.116 0.000 0.992 756 E CA 1.369 57.722 56.400 -0.078 0.000 0.804 756 E CB -0.501 29.186 29.700 -0.022 0.000 0.741 756 E HN 0.566 nan 8.360 nan 0.000 0.458 757 M N -0.083 119.397 119.600 -0.201 0.000 2.067 757 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 757 M C 2.535 178.819 176.300 -0.026 0.000 1.069 757 M CA 1.467 56.677 55.300 -0.150 0.000 1.117 757 M CB -1.398 31.067 32.600 -0.224 0.000 1.334 757 M HN 0.043 nan 8.290 nan 0.000 0.407 758 F N 1.328 121.238 119.950 -0.067 0.000 2.065 758 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 758 F C 2.864 178.598 175.800 -0.110 0.000 1.112 758 F CA 0.798 58.740 58.000 -0.097 0.000 1.212 758 F CB -0.830 38.125 39.000 -0.075 0.000 0.975 758 F HN 0.224 nan 8.300 nan 0.000 0.476 759 A N -0.544 122.323 122.820 0.079 0.000 2.024 759 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 759 A C 2.120 179.690 177.584 -0.023 0.000 1.164 759 A CA 1.682 53.692 52.037 -0.046 0.000 0.643 759 A CB -0.779 17.922 19.000 -0.498 0.000 0.806 759 A HN 0.517 nan 8.150 nan 0.000 0.451 760 Q N -0.530 119.259 119.800 -0.018 0.000 1.969 760 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 760 Q C 2.437 178.441 176.000 0.007 0.000 0.978 760 Q CA 2.425 58.225 55.803 -0.005 0.000 0.830 760 Q CB -0.315 28.416 28.738 -0.011 0.000 0.896 760 Q HN 0.784 nan 8.270 nan 0.000 0.431 761 T N -0.509 114.049 114.554 0.008 0.000 2.708 761 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 761 T C 1.992 176.687 174.700 -0.008 0.000 1.037 761 T CA 1.405 63.506 62.100 0.002 0.000 1.146 761 T CB -0.642 68.227 68.868 0.002 0.000 0.865 761 T HN 0.267 nan 8.240 nan 0.000 0.435 762 L N 0.560 121.768 121.223 -0.026 0.000 2.127 762 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 762 L C 1.965 178.843 176.870 0.014 0.000 1.089 762 L CA 1.040 55.842 54.840 -0.064 0.000 0.757 762 L CB -0.433 41.482 42.059 -0.240 0.000 0.899 762 L HN 0.407 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.832 119.800 0.054 0.000 2.315 763 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 763 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 763 Q CB 0.000 28.810 28.738 0.121 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481