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_M 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 0.000 177.605 177.584 0.035 0.000 1.274 463 A CA 0.000 52.054 52.037 0.028 0.000 0.836 463 A CB 0.000 19.014 19.000 0.023 0.000 0.831 464 L N 1.595 122.842 121.223 0.039 0.000 2.513 464 L HA 0.263 4.604 4.340 0.001 0.000 0.272 464 L C 1.105 177.996 176.870 0.034 0.000 1.187 464 L CA 0.293 55.160 54.840 0.044 0.000 0.895 464 L CB 0.229 42.317 42.059 0.048 0.000 1.147 464 L HN 0.545 nan 8.230 nan 0.000 0.483 465 R N 2.883 123.404 120.500 0.035 0.000 2.905 465 R HA -0.029 4.312 4.340 0.001 0.000 0.273 465 R C -0.309 176.003 176.300 0.019 0.000 1.033 465 R CA -0.390 55.726 56.100 0.026 0.000 1.182 465 R CB 0.439 30.756 30.300 0.028 0.000 1.097 465 R HN 0.703 nan 8.270 nan 0.000 0.504 466 E N 0.522 120.730 120.200 0.013 0.000 2.259 466 E HA 0.092 4.443 4.350 0.001 0.000 0.281 466 E C -1.137 175.462 176.600 -0.002 0.000 1.027 466 E CA 0.029 56.433 56.400 0.007 0.000 0.838 466 E CB 1.247 30.951 29.700 0.007 0.000 1.066 466 E HN 0.446 nan 8.360 nan 0.000 0.401 467 T N 4.229 118.778 114.554 -0.009 0.000 2.751 467 T HA 0.190 4.541 4.350 0.001 0.000 0.290 467 T C -0.413 174.270 174.700 -0.030 0.000 0.919 467 T CA -0.309 61.773 62.100 -0.030 0.000 1.136 467 T CB 0.091 68.935 68.868 -0.040 0.000 0.875 467 T HN 0.203 nan 8.240 nan 0.000 0.532 468 V N 6.211 126.106 119.914 -0.032 0.000 2.318 468 V HA 0.212 4.332 4.120 0.001 0.000 0.271 468 V C 0.527 176.610 176.094 -0.019 0.000 1.030 468 V CA -0.682 61.609 62.300 -0.014 0.000 0.844 468 V CB 0.875 32.701 31.823 0.005 0.000 1.015 468 V HN 0.675 nan 8.190 nan 0.000 0.460 469 V N 5.503 125.408 119.914 -0.015 0.000 3.003 469 V HA 0.526 4.647 4.120 0.001 0.000 0.305 469 V C 0.209 176.322 176.094 0.032 0.000 1.078 469 V CA -0.286 62.011 62.300 -0.004 0.000 1.083 469 V CB 1.214 33.032 31.823 -0.009 0.000 1.039 469 V HN 1.066 nan 8.190 nan 0.000 0.481 470 E N 0.790 121.031 120.200 0.068 0.000 2.409 470 E HA 0.543 4.894 4.350 0.001 0.000 0.280 470 E C -2.098 174.548 176.600 0.078 0.000 1.079 470 E CA -0.962 55.482 56.400 0.074 0.000 0.840 470 E CB 1.974 31.733 29.700 0.098 0.000 1.309 470 E HN 0.228 nan 8.360 nan 0.000 0.447 471 V N 1.061 120.991 119.914 0.026 0.000 2.370 471 V HA 0.344 4.464 4.120 0.001 0.000 0.279 471 V C -2.242 173.814 176.094 -0.064 0.000 1.029 471 V CA -1.849 60.447 62.300 -0.007 0.000 0.870 471 V CB 0.621 32.431 31.823 -0.021 0.000 0.984 471 V HN 0.578 nan 8.190 nan 0.000 0.451 472 P HA 0.061 nan 4.420 nan 0.000 0.265 472 P C 0.808 177.976 177.300 -0.220 0.000 1.222 472 P CA -0.076 62.852 63.100 -0.287 0.000 0.767 472 P CB 0.560 32.001 31.700 -0.432 0.000 0.801 473 Q N 3.008 122.691 119.800 -0.195 0.000 2.297 473 Q HA -0.025 4.316 4.340 0.001 0.000 0.204 473 Q C 0.397 176.297 176.000 -0.166 0.000 0.962 473 Q CA 0.959 56.675 55.803 -0.146 0.000 0.879 473 Q CB -0.360 28.311 28.738 -0.113 0.000 0.947 473 Q HN 0.345 nan 8.270 nan 0.000 0.462 474 V N 2.195 121.973 119.914 -0.226 0.000 2.532 474 V HA 0.515 4.636 4.120 0.001 0.000 0.295 474 V C -0.276 175.642 176.094 -0.294 0.000 1.041 474 V CA 0.201 62.365 62.300 -0.227 0.000 0.926 474 V CB 1.753 33.439 31.823 -0.228 0.000 0.992 474 V HN 0.565 nan 8.190 nan 0.000 0.457 475 T N 1.753 116.155 114.554 -0.252 0.000 2.926 475 T HA 0.380 4.730 4.350 0.001 0.000 0.289 475 T C 0.514 175.071 174.700 -0.239 0.000 1.054 475 T CA -0.378 61.524 62.100 -0.330 0.000 1.015 475 T CB 1.171 69.932 68.868 -0.179 0.000 1.167 475 T HN 0.687 nan 8.240 nan 0.000 0.526 476 W N 0.491 121.762 121.300 -0.048 0.000 2.313 476 W HA -0.064 4.597 4.660 0.001 0.000 0.293 476 W C 2.195 178.689 176.519 -0.042 0.000 1.216 476 W CA 1.019 58.337 57.345 -0.045 0.000 1.223 476 W CB -0.488 28.953 29.460 -0.032 0.000 1.138 476 W HN 0.815 nan 8.180 nan 0.000 0.535 477 E N 0.182 120.479 120.200 0.162 0.000 2.204 477 E HA -0.181 4.169 4.350 0.001 0.000 0.194 477 E C 0.898 177.527 176.600 0.048 0.000 0.989 477 E CA 1.465 57.919 56.400 0.091 0.000 0.824 477 E CB -0.333 29.398 29.700 0.053 0.000 0.756 477 E HN 0.442 nan 8.360 nan 0.000 0.477 478 D N 0.096 120.508 120.400 0.019 0.000 2.355 478 D HA 0.051 4.692 4.640 0.001 0.000 0.218 478 D C 0.077 176.379 176.300 0.004 0.000 1.004 478 D CA 0.464 54.462 54.000 -0.004 0.000 0.880 478 D CB 0.306 41.081 40.800 -0.042 0.000 0.911 478 D HN 0.101 nan 8.370 nan 0.000 0.528 479 I N 1.379 121.970 120.570 0.036 0.000 2.307 479 I HA 0.273 4.444 4.170 0.001 0.000 0.289 479 I C 0.742 176.879 176.117 0.033 0.000 1.021 479 I CA -0.813 60.509 61.300 0.037 0.000 1.224 479 I CB 1.492 39.547 38.000 0.091 0.000 1.376 479 I HN -0.099 nan 8.210 nan 0.000 0.470 480 G N 4.365 113.169 108.800 0.006 0.000 2.358 480 G HA2 0.487 4.448 3.960 0.001 0.000 0.273 480 G HA3 0.487 4.448 3.960 0.001 0.000 0.273 480 G C 0.505 175.393 174.900 -0.021 0.000 1.215 480 G CA 0.522 45.620 45.100 -0.004 0.000 0.910 480 G HN 1.000 nan 8.290 nan 0.000 0.467 481 G N 1.365 110.150 108.800 -0.025 0.000 2.598 481 G HA2 -0.029 3.932 3.960 0.001 0.000 0.244 481 G HA3 -0.029 3.932 3.960 0.001 0.000 0.244 481 G C 0.556 175.422 174.900 -0.057 0.000 1.302 481 G CA -0.199 44.875 45.100 -0.044 0.000 0.903 481 G HN 1.816 nan 8.290 nan 0.000 0.575 482 L N -1.464 119.712 121.223 -0.078 0.000 3.717 482 L HA -0.197 4.144 4.340 0.001 0.000 0.411 482 L C 1.831 178.640 176.870 -0.102 0.000 1.233 482 L CA 1.095 55.877 54.840 -0.096 0.000 0.917 482 L CB -1.130 40.866 42.059 -0.105 0.000 1.902 482 L HN 0.701 nan 8.230 nan 0.000 0.894 483 E N 0.863 121.004 120.200 -0.098 0.000 2.051 483 E HA -0.184 4.167 4.350 0.001 0.000 0.192 483 E C 1.713 178.232 176.600 -0.135 0.000 0.991 483 E CA 1.744 58.069 56.400 -0.124 0.000 0.799 483 E CB -0.174 29.467 29.700 -0.098 0.000 0.748 483 E HN 0.784 nan 8.360 nan 0.000 0.449 484 D N 0.958 121.300 120.400 -0.096 0.000 2.133 484 D HA -0.161 4.480 4.640 0.001 0.000 0.195 484 D C 2.064 178.317 176.300 -0.078 0.000 0.997 484 D CA 2.129 56.084 54.000 -0.076 0.000 0.840 484 D CB -0.732 40.039 40.800 -0.049 0.000 0.947 484 D HN 0.303 nan 8.370 nan 0.000 0.452 485 V N -1.060 118.807 119.914 -0.078 0.000 2.488 485 V HA -0.090 4.031 4.120 0.001 0.000 0.246 485 V C 2.389 178.440 176.094 -0.072 0.000 1.046 485 V CA 1.004 63.279 62.300 -0.043 0.000 1.053 485 V CB -0.810 30.989 31.823 -0.041 0.000 0.679 485 V HN -0.076 nan 8.190 nan 0.000 0.458 486 K N 0.659 120.952 120.400 -0.179 0.000 2.044 486 K HA -0.239 4.082 4.320 0.001 0.000 0.210 486 K C 2.489 178.832 176.600 -0.428 0.000 1.049 486 K CA 2.408 58.432 56.287 -0.438 0.000 0.927 486 K CB -0.362 31.733 32.500 -0.676 0.000 0.713 486 K HN 0.518 nan 8.250 nan 0.000 0.443 487 R N 1.121 121.441 120.500 -0.299 0.000 2.070 487 R HA -0.154 4.186 4.340 0.001 0.000 0.233 487 R C 2.212 178.399 176.300 -0.188 0.000 1.137 487 R CA 1.486 57.448 56.100 -0.230 0.000 0.945 487 R CB -0.044 30.162 30.300 -0.158 0.000 0.845 487 R HN 0.080 nan 8.270 nan 0.000 0.430 488 E N 0.781 120.910 120.200 -0.119 0.000 2.118 488 E HA -0.191 4.160 4.350 0.001 0.000 0.195 488 E C 2.026 178.598 176.600 -0.046 0.000 0.992 488 E CA 1.075 57.433 56.400 -0.071 0.000 0.804 488 E CB -0.111 29.589 29.700 0.001 0.000 0.741 488 E HN 0.424 nan 8.360 nan 0.000 0.458 489 L N 0.370 121.597 121.223 0.006 0.000 2.027 489 L HA -0.231 4.109 4.340 0.001 0.000 0.206 489 L C 2.729 179.592 176.870 -0.012 0.000 1.074 489 L CA 1.264 56.160 54.840 0.094 0.000 0.745 489 L CB -0.319 41.895 42.059 0.259 0.000 0.898 489 L HN 0.168 nan 8.230 nan 0.000 0.433 490 Q N -0.140 119.617 119.800 -0.072 0.000 2.077 490 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 490 Q C 1.936 177.693 176.000 -0.406 0.000 0.989 490 Q CA 1.950 57.680 55.803 -0.123 0.000 0.853 490 Q CB -0.202 28.466 28.738 -0.117 0.000 0.907 490 Q HN 0.540 nan 8.270 nan 0.000 0.418 491 E N 0.097 119.909 120.200 -0.647 0.000 2.331 491 E HA -0.157 4.193 4.350 0.001 0.000 0.199 491 E C 1.639 178.046 176.600 -0.320 0.000 1.008 491 E CA 0.602 56.455 56.400 -0.912 0.000 0.843 491 E CB 0.038 29.392 29.700 -0.578 0.000 0.761 491 E HN 0.376 nan 8.360 nan 0.000 0.507 492 L N -0.377 120.729 121.223 -0.195 0.000 2.515 492 L HA 0.023 4.363 4.340 0.001 0.000 0.223 492 L C 2.023 178.715 176.870 -0.297 0.000 1.079 492 L CA 0.142 54.913 54.840 -0.115 0.000 0.857 492 L CB 0.511 42.554 42.059 -0.027 0.000 1.050 492 L HN 0.095 nan 8.230 nan 0.000 0.476 493 V N -5.402 114.319 119.914 -0.322 0.000 3.090 493 V HA 0.102 4.222 4.120 0.001 0.000 0.237 493 V C 1.999 178.017 176.094 -0.126 0.000 1.209 493 V CA -0.187 61.886 62.300 -0.378 0.000 1.209 493 V CB -0.112 31.418 31.823 -0.489 0.000 0.971 493 V HN 0.140 nan 8.190 nan 0.000 0.477 494 Q N 0.391 120.200 119.800 0.014 0.000 1.942 494 Q HA -0.145 4.196 4.340 0.001 0.000 0.203 494 Q C 2.289 178.476 176.000 0.311 0.000 0.987 494 Q CA 2.613 58.531 55.803 0.191 0.000 0.844 494 Q CB -0.756 28.194 28.738 0.353 0.000 0.911 494 Q HN 0.806 nan 8.270 nan 0.000 0.423 495 Y N 1.144 121.510 120.300 0.110 0.000 2.102 495 Y HA -0.209 4.342 4.550 0.002 0.000 0.280 495 Y C -0.166 175.705 175.900 -0.049 0.000 1.178 495 Y CA 0.953 59.202 58.100 0.248 0.000 1.146 495 Y CB -1.599 37.106 38.460 0.408 0.000 0.968 495 Y HN 0.288 nan 8.280 nan 0.000 0.504 496 P HA -0.156 nan 4.420 nan 0.000 0.218 496 P C 1.700 178.793 177.300 -0.346 0.000 1.148 496 P CA 1.429 63.984 63.100 -0.908 0.000 0.822 496 P CB -0.065 31.205 31.700 -0.717 0.000 0.784 497 V N 0.009 119.833 119.914 -0.150 0.000 2.500 497 V HA -0.026 4.094 4.120 0.001 0.000 0.243 497 V C 1.998 178.059 176.094 -0.055 0.000 1.039 497 V CA 1.604 63.855 62.300 -0.081 0.000 1.053 497 V CB -0.649 31.141 31.823 -0.054 0.000 0.695 497 V HN -0.013 nan 8.190 nan 0.000 0.463 498 E N -1.280 118.905 120.200 -0.026 0.000 2.479 498 E HA 0.100 4.451 4.350 0.001 0.000 0.193 498 E C 0.141 176.511 176.600 -0.383 0.000 1.049 498 E CA 0.151 56.462 56.400 -0.148 0.000 0.870 498 E CB 0.192 29.825 29.700 -0.111 0.000 0.944 498 E HN 0.658 nan 8.360 nan 0.000 0.492 499 H N -1.196 117.893 119.070 0.032 0.000 2.901 499 H HA 0.141 4.698 4.556 0.001 0.000 0.227 499 H C -2.089 173.325 175.328 0.143 0.000 1.390 499 H CA -1.318 54.781 56.048 0.086 0.000 1.120 499 H CB 0.816 30.648 29.762 0.117 0.000 2.131 499 H HN 0.089 nan 8.280 nan 0.000 0.549 500 P HA -0.177 nan 4.420 nan 0.000 0.219 500 P C 1.466 178.880 177.300 0.190 0.000 1.146 500 P CA 1.360 64.521 63.100 0.102 0.000 0.808 500 P CB 0.291 32.008 31.700 0.027 0.000 0.779 501 D N 0.399 120.895 120.400 0.160 0.000 2.123 501 D HA -0.201 4.439 4.640 0.001 0.000 0.196 501 D C 1.526 177.923 176.300 0.160 0.000 0.992 501 D CA 1.584 55.662 54.000 0.130 0.000 0.833 501 D CB -0.885 39.967 40.800 0.086 0.000 0.954 501 D HN 0.119 nan 8.370 nan 0.000 0.455 502 K N -0.670 119.883 120.400 0.256 0.000 2.217 502 K HA 0.096 4.416 4.320 0.001 0.000 0.202 502 K C 1.999 178.784 176.600 0.308 0.000 1.051 502 K CA 0.517 56.951 56.287 0.245 0.000 0.952 502 K CB -0.339 32.317 32.500 0.260 0.000 0.736 502 K HN 0.163 nan 8.250 nan 0.000 0.453 503 F N -0.300 119.764 119.950 0.191 0.000 2.234 503 F HA -0.109 4.419 4.527 0.001 0.000 0.296 503 F C 1.550 177.435 175.800 0.142 0.000 1.089 503 F CA 0.322 58.435 58.000 0.187 0.000 1.343 503 F CB -0.034 39.056 39.000 0.149 0.000 1.040 503 F HN -0.094 nan 8.300 nan 0.000 0.498 504 L N 0.409 121.797 121.223 0.274 0.000 2.093 504 L HA -0.175 4.165 4.340 0.001 0.000 0.208 504 L C 2.088 179.001 176.870 0.071 0.000 1.085 504 L CA 1.613 56.541 54.840 0.147 0.000 0.755 504 L CB -1.101 41.021 42.059 0.105 0.000 0.904 504 L HN 0.008 nan 8.230 nan 0.000 0.435 505 K N -1.071 119.338 120.400 0.015 0.000 2.009 505 K HA -0.153 4.168 4.320 0.001 0.000 0.210 505 K C 1.897 178.365 176.600 -0.219 0.000 1.049 505 K CA 1.630 57.820 56.287 -0.163 0.000 0.929 505 K CB -0.307 31.995 32.500 -0.330 0.000 0.714 505 K HN 0.119 nan 8.250 nan 0.000 0.440 506 F N -0.638 119.307 119.950 -0.007 0.000 2.780 506 F HA 0.107 4.634 4.527 0.001 0.000 0.299 506 F C 1.767 177.561 175.800 -0.009 0.000 1.146 506 F CA 0.817 58.799 58.000 -0.031 0.000 1.428 506 F CB 0.445 39.393 39.000 -0.088 0.000 1.115 506 F HN 0.317 nan 8.300 nan 0.000 0.583 507 G N 0.846 109.745 108.800 0.165 0.000 2.812 507 G HA2 -0.374 3.586 3.960 0.001 0.000 0.219 507 G HA3 -0.374 3.586 3.960 0.001 0.000 0.219 507 G C 0.679 175.666 174.900 0.144 0.000 1.275 507 G CA -0.046 45.131 45.100 0.128 0.000 0.769 507 G HN 0.339 nan 8.290 nan 0.000 0.527 508 M N 2.776 122.456 119.600 0.134 0.000 2.255 508 M HA 0.474 4.955 4.480 0.001 0.000 0.356 508 M C 0.509 176.943 176.300 0.224 0.000 1.338 508 M CA 1.118 56.494 55.300 0.127 0.000 0.962 508 M CB 0.158 32.794 32.600 0.059 0.000 1.877 508 M HN 0.705 nan 8.290 nan 0.000 0.463 509 T N 2.489 117.166 114.554 0.205 0.000 2.907 509 T HA 0.784 5.135 4.350 0.001 0.000 0.284 509 T C -2.287 172.563 174.700 0.250 0.000 1.004 509 T CA -1.487 60.754 62.100 0.235 0.000 1.063 509 T CB 0.762 69.719 68.868 0.148 0.000 0.992 509 T HN 0.628 nan 8.240 nan 0.000 0.483 510 P HA 0.337 nan 4.420 nan 0.000 0.277 510 P C -0.484 176.927 177.300 0.184 0.000 1.276 510 P CA -0.745 62.488 63.100 0.222 0.000 0.788 510 P CB 0.270 32.000 31.700 0.050 0.000 1.114 511 S N -1.212 114.614 115.700 0.209 0.000 2.565 511 S HA 0.332 4.803 4.470 0.001 0.000 0.290 511 S C 0.719 175.510 174.600 0.317 0.000 1.150 511 S CA -0.846 57.488 58.200 0.223 0.000 1.058 511 S CB 1.607 64.937 63.200 0.216 0.000 1.032 511 S HN 0.250 nan 8.310 nan 0.000 0.510 512 K N 1.092 121.610 120.400 0.198 0.000 2.211 512 K HA 0.160 4.481 4.320 0.001 0.000 0.203 512 K C 1.027 177.573 176.600 -0.090 0.000 1.050 512 K CA 0.880 57.253 56.287 0.143 0.000 0.945 512 K CB -0.248 32.291 32.500 0.065 0.000 0.732 512 K HN 0.848 nan 8.250 nan 0.000 0.451 513 G N -0.464 108.228 108.800 -0.179 0.000 2.430 513 G HA2 0.414 4.374 3.960 0.001 0.000 0.300 513 G HA3 0.414 4.374 3.960 0.001 0.000 0.300 513 G C -1.858 172.884 174.900 -0.264 0.000 1.330 513 G CA -0.692 44.038 45.100 -0.617 0.000 0.813 513 G HN -0.112 nan 8.290 nan 0.000 0.487 514 V N 0.126 119.856 119.914 -0.307 0.000 3.012 514 V HA 0.636 4.757 4.120 0.001 0.000 0.307 514 V C -0.996 174.969 176.094 -0.214 0.000 1.166 514 V CA -0.729 61.468 62.300 -0.173 0.000 0.974 514 V CB 2.162 33.873 31.823 -0.185 0.000 1.040 514 V HN 0.798 nan 8.190 nan 0.000 0.428 515 L N 4.262 125.428 121.223 -0.096 0.000 2.319 515 L HA 0.623 4.963 4.340 0.001 0.000 0.281 515 L C -1.265 175.685 176.870 0.133 0.000 1.005 515 L CA -0.339 54.494 54.840 -0.013 0.000 0.828 515 L CB 1.150 43.255 42.059 0.077 0.000 1.227 515 L HN 0.580 nan 8.230 nan 0.000 0.415 516 F N 5.018 125.113 119.950 0.242 0.000 2.410 516 F HA 0.341 4.868 4.527 0.001 0.000 0.348 516 F C -0.033 175.940 175.800 0.289 0.000 1.106 516 F CA -0.761 57.370 58.000 0.217 0.000 1.163 516 F CB 0.815 39.921 39.000 0.177 0.000 1.129 516 F HN 0.430 nan 8.300 nan 0.000 0.516 517 Y N 0.699 121.232 120.300 0.388 0.000 2.570 517 Y HA 0.977 5.528 4.550 0.002 0.000 0.345 517 Y C -0.287 175.819 175.900 0.344 0.000 1.014 517 Y CA -1.379 56.921 58.100 0.333 0.000 1.063 517 Y CB 2.022 40.672 38.460 0.316 0.000 1.272 517 Y HN 0.786 nan 8.280 nan 0.000 0.477 518 G N 0.770 109.771 108.800 0.335 0.000 2.321 518 G HA2 0.352 4.313 3.960 0.001 0.000 0.298 518 G HA3 0.352 4.313 3.960 0.001 0.000 0.298 518 G C -3.553 171.111 174.900 -0.393 0.000 1.385 518 G CA -1.264 43.788 45.100 -0.081 0.000 0.856 518 G HN 0.521 nan 8.290 nan 0.000 0.584 519 P HA 0.318 nan 4.420 nan 0.000 0.271 519 P C -2.742 174.453 177.300 -0.175 0.000 1.233 519 P CA -1.002 61.756 63.100 -0.570 0.000 0.789 519 P CB 0.043 31.466 31.700 -0.462 0.000 0.951 520 P HA 0.213 nan 4.420 nan 0.000 0.281 520 P C 0.561 177.853 177.300 -0.012 0.000 1.252 520 P CA 0.766 63.877 63.100 0.019 0.000 0.778 520 P CB 0.050 31.785 31.700 0.058 0.000 0.895 521 G N 1.972 110.769 108.800 -0.007 0.000 2.207 521 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 521 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 521 G C 0.308 175.184 174.900 -0.040 0.000 1.053 521 G CA -0.185 44.907 45.100 -0.013 0.000 0.764 521 G HN 0.574 nan 8.290 nan 0.000 0.495 522 C N -0.471 118.790 119.300 -0.066 0.000 3.525 522 C HA 0.660 5.121 4.460 0.001 0.000 0.289 522 C C 1.928 176.844 174.990 -0.122 0.000 1.496 522 C CA 0.301 59.254 59.018 -0.108 0.000 1.804 522 C CB -0.186 27.451 27.740 -0.172 0.000 2.708 522 C HN 2.190 nan 8.230 nan 0.000 0.642 523 G N 1.611 110.357 108.800 -0.091 0.000 2.131 523 G HA2 -0.211 3.750 3.960 0.001 0.000 0.201 523 G HA3 -0.211 3.750 3.960 0.001 0.000 0.201 523 G C 0.809 175.618 174.900 -0.151 0.000 1.000 523 G CA 0.358 45.395 45.100 -0.106 0.000 0.680 523 G HN 0.480 nan 8.290 nan 0.000 0.514 524 K N -0.471 119.867 120.400 -0.103 0.000 2.074 524 K HA -0.103 4.218 4.320 0.001 0.000 0.209 524 K C 2.587 179.240 176.600 0.089 0.000 1.048 524 K CA 2.002 58.273 56.287 -0.026 0.000 0.926 524 K CB -0.211 32.405 32.500 0.193 0.000 0.713 524 K HN 0.381 nan 8.250 nan 0.000 0.444 525 T N 1.735 116.339 114.554 0.083 0.000 2.812 525 T HA -0.028 4.323 4.350 0.001 0.000 0.264 525 T C 1.816 176.403 174.700 -0.188 0.000 1.042 525 T CA 0.816 62.884 62.100 -0.054 0.000 1.140 525 T CB -0.098 68.822 68.868 0.086 0.000 0.870 525 T HN 0.106 nan 8.240 nan 0.000 0.445 526 L N 0.556 121.698 121.223 -0.136 0.000 2.079 526 L HA -0.068 4.273 4.340 0.001 0.000 0.210 526 L C 2.477 179.233 176.870 -0.188 0.000 1.081 526 L CA 1.172 55.910 54.840 -0.170 0.000 0.752 526 L CB -0.699 41.291 42.059 -0.115 0.000 0.896 526 L HN 0.257 nan 8.230 nan 0.000 0.433 527 L N -0.297 120.843 121.223 -0.137 0.000 2.093 527 L HA -0.163 4.177 4.340 0.001 0.000 0.208 527 L C 2.846 179.722 176.870 0.010 0.000 1.085 527 L CA 1.093 55.903 54.840 -0.050 0.000 0.755 527 L CB -0.543 41.398 42.059 -0.197 0.000 0.904 527 L HN 0.244 nan 8.230 nan 0.000 0.435 528 A N -0.319 122.475 122.820 -0.043 0.000 1.969 528 A HA -0.178 4.142 4.320 0.001 0.000 0.218 528 A C 2.277 179.759 177.584 -0.170 0.000 1.169 528 A CA 1.422 53.424 52.037 -0.058 0.000 0.635 528 A CB -0.166 18.478 19.000 -0.592 0.000 0.810 528 A HN 0.302 nan 8.150 nan 0.000 0.445 529 K N -0.551 119.587 120.400 -0.438 0.000 2.044 529 K HA 0.182 4.502 4.320 0.001 0.000 0.204 529 K C 2.387 178.673 176.600 -0.522 0.000 1.045 529 K CA 0.782 56.636 56.287 -0.721 0.000 0.951 529 K CB -0.292 31.710 32.500 -0.831 0.000 0.738 529 K HN 0.346 nan 8.250 nan 0.000 0.443 530 A N 1.709 124.222 122.820 -0.512 0.000 1.903 530 A HA -0.245 4.076 4.320 0.001 0.000 0.219 530 A C 2.157 179.233 177.584 -0.847 0.000 1.191 530 A CA 1.800 53.385 52.037 -0.754 0.000 0.638 530 A CB -0.695 17.740 19.000 -0.942 0.000 0.823 530 A HN 0.327 nan 8.150 nan 0.000 0.451 531 I N -0.273 119.970 120.570 -0.545 0.000 2.226 531 I HA -0.186 3.985 4.170 0.001 0.000 0.245 531 I C 2.587 178.631 176.117 -0.121 0.000 1.100 531 I CA 1.504 62.684 61.300 -0.201 0.000 1.374 531 I CB -0.520 37.579 38.000 0.166 0.000 1.057 531 I HN 0.308 nan 8.210 nan 0.000 0.413 532 A N 0.362 123.121 122.820 -0.101 0.000 1.902 532 A HA -0.306 4.014 4.320 0.001 0.000 0.217 532 A C 2.209 179.731 177.584 -0.104 0.000 1.181 532 A CA 2.186 54.206 52.037 -0.028 0.000 0.623 532 A CB -1.357 17.685 19.000 0.070 0.000 0.818 532 A HN 0.699 nan 8.150 nan 0.000 0.443 533 N N -0.421 118.144 118.700 -0.224 0.000 2.188 533 N HA -0.220 4.521 4.740 0.001 0.000 0.184 533 N C 1.661 177.062 175.510 -0.182 0.000 1.018 533 N CA 1.707 54.627 53.050 -0.216 0.000 0.858 533 N CB -0.219 38.090 38.487 -0.297 0.000 0.989 533 N HN 0.529 nan 8.380 nan 0.000 0.426 534 E N 0.315 120.373 120.200 -0.236 0.000 2.051 534 E HA -0.114 4.236 4.350 0.001 0.000 0.192 534 E C 1.090 177.692 176.600 0.004 0.000 0.991 534 E CA 1.419 57.762 56.400 -0.094 0.000 0.799 534 E CB -0.676 29.036 29.700 0.021 0.000 0.748 534 E HN 0.440 nan 8.360 nan 0.000 0.449 535 C N 1.557 120.860 119.300 0.004 0.000 2.525 535 C HA 0.073 4.534 4.460 0.001 0.000 0.279 535 C C 0.169 175.161 174.990 0.003 0.000 1.437 535 C CA 0.115 59.145 59.018 0.020 0.000 1.704 535 C CB -1.518 26.232 27.740 0.016 0.000 1.672 535 C HN 0.452 nan 8.230 nan 0.000 0.582 536 Q N -0.986 118.803 119.800 -0.018 0.000 2.435 536 Q HA -0.218 4.122 4.340 0.001 0.000 0.312 536 Q C 0.037 176.033 176.000 -0.006 0.000 1.333 536 Q CA 1.179 56.970 55.803 -0.019 0.000 0.883 536 Q CB -1.541 27.192 28.738 -0.010 0.000 1.170 536 Q HN 0.825 nan 8.270 nan 0.000 0.443 537 A N 0.173 122.993 122.820 -0.000 0.000 2.387 537 A HA 0.762 5.083 4.320 0.001 0.000 0.298 537 A C 0.254 177.865 177.584 0.044 0.000 1.165 537 A CA -0.692 51.360 52.037 0.025 0.000 0.814 537 A CB 0.966 19.991 19.000 0.042 0.000 1.357 537 A HN 0.211 nan 8.150 nan 0.000 0.443 538 N N -0.483 118.252 118.700 0.057 0.000 2.483 538 N HA 0.498 5.239 4.740 0.001 0.000 0.269 538 N C -1.560 174.040 175.510 0.150 0.000 1.209 538 N CA 0.321 53.417 53.050 0.078 0.000 0.969 538 N CB 1.035 39.545 38.487 0.039 0.000 1.173 538 N HN 0.509 nan 8.380 nan 0.000 0.475 539 F N 1.454 121.378 119.950 -0.043 0.000 2.536 539 F HA 0.532 5.060 4.527 0.001 0.000 0.322 539 F C -1.091 174.678 175.800 -0.051 0.000 1.144 539 F CA -0.764 57.207 58.000 -0.049 0.000 0.924 539 F CB 0.673 39.635 39.000 -0.064 0.000 1.181 539 F HN 0.282 nan 8.300 nan 0.000 0.438 540 I N 4.461 124.672 120.570 -0.598 0.000 2.441 540 I HA 0.396 4.567 4.170 0.001 0.000 0.295 540 I C -0.421 175.218 176.117 -0.796 0.000 0.994 540 I CA -0.771 60.207 61.300 -0.538 0.000 1.144 540 I CB 2.021 39.797 38.000 -0.373 0.000 1.314 540 I HN 0.572 nan 8.210 nan 0.000 0.445 541 S N 7.032 122.429 115.700 -0.506 0.000 2.640 541 S HA 0.614 5.084 4.470 0.001 0.000 0.320 541 S C -0.844 173.619 174.600 -0.229 0.000 1.097 541 S CA -0.471 57.544 58.200 -0.307 0.000 1.092 541 S CB 0.339 63.561 63.200 0.037 0.000 0.988 541 S HN 0.393 nan 8.310 nan 0.000 0.470 542 I N 5.375 125.735 120.570 -0.349 0.000 2.321 542 I HA 0.420 4.591 4.170 0.001 0.000 0.291 542 I C 0.392 176.438 176.117 -0.119 0.000 0.998 542 I CA -0.036 61.142 61.300 -0.204 0.000 1.227 542 I CB 1.411 39.292 38.000 -0.198 0.000 1.368 542 I HN 0.599 nan 8.210 nan 0.000 0.466 543 K N 3.181 123.561 120.400 -0.033 0.000 2.416 543 K HA 0.525 4.845 4.320 0.001 0.000 0.244 543 K C 1.276 177.887 176.600 0.018 0.000 1.044 543 K CA -0.440 55.840 56.287 -0.012 0.000 0.972 543 K CB 0.465 32.981 32.500 0.027 0.000 1.286 543 K HN 0.618 nan 8.250 nan 0.000 0.500 544 G N 1.219 110.032 108.800 0.021 0.000 2.480 544 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 544 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 544 G C -1.161 173.771 174.900 0.053 0.000 1.200 544 G CA 0.918 46.033 45.100 0.025 0.000 0.782 544 G HN 0.416 nan 8.290 nan 0.000 0.554 545 P HA -0.024 nan 4.420 nan 0.000 0.218 545 P C 1.530 178.896 177.300 0.110 0.000 1.148 545 P CA 1.437 64.599 63.100 0.102 0.000 0.822 545 P CB 0.072 31.823 31.700 0.086 0.000 0.784 546 E N -0.178 120.072 120.200 0.083 0.000 2.047 546 E HA -0.151 4.200 4.350 0.001 0.000 0.191 546 E C 1.862 178.523 176.600 0.102 0.000 0.987 546 E CA 0.874 57.324 56.400 0.085 0.000 0.799 546 E CB -0.695 29.041 29.700 0.059 0.000 0.752 546 E HN 0.077 nan 8.360 nan 0.000 0.449 547 L N 0.637 121.913 121.223 0.089 0.000 1.990 547 L HA -0.258 4.082 4.340 0.001 0.000 0.213 547 L C 2.687 179.618 176.870 0.103 0.000 1.072 547 L CA 1.292 56.177 54.840 0.075 0.000 0.755 547 L CB -0.490 41.580 42.059 0.018 0.000 0.889 547 L HN 0.272 nan 8.230 nan 0.000 0.432 548 L N -1.056 120.234 121.223 0.112 0.000 2.083 548 L HA -0.206 4.135 4.340 0.001 0.000 0.209 548 L C 2.626 179.690 176.870 0.323 0.000 1.083 548 L CA 1.340 56.279 54.840 0.164 0.000 0.752 548 L CB -0.597 41.591 42.059 0.215 0.000 0.899 548 L HN 0.318 nan 8.230 nan 0.000 0.433 549 T N -0.367 114.358 114.554 0.285 0.000 2.684 549 T HA -0.257 4.093 4.350 0.001 0.000 0.267 549 T C 1.843 176.673 174.700 0.216 0.000 1.036 549 T CA 1.573 63.834 62.100 0.270 0.000 1.148 549 T CB -0.168 68.797 68.868 0.162 0.000 0.863 549 T HN 0.260 nan 8.240 nan 0.000 0.436 550 M N -0.942 118.757 119.600 0.166 0.000 2.296 550 M HA -0.014 4.466 4.480 0.001 0.000 0.265 550 M C 2.051 178.434 176.300 0.137 0.000 1.064 550 M CA 1.196 56.572 55.300 0.126 0.000 1.109 550 M CB -0.169 32.497 32.600 0.109 0.000 1.396 550 M HN 0.396 nan 8.290 nan 0.000 0.430 551 W N 0.420 121.689 121.300 -0.051 0.000 2.444 551 W HA -0.089 4.570 4.660 -0.001 0.000 0.308 551 W C 1.637 178.083 176.519 -0.121 0.000 1.183 551 W CA 1.243 58.500 57.345 -0.147 0.000 1.340 551 W CB -0.529 28.754 29.460 -0.296 0.000 1.138 551 W HN 0.028 nan 8.180 nan 0.000 0.510 552 F N 0.906 120.820 119.950 -0.061 0.000 2.091 552 F HA -0.099 4.428 4.527 0.000 0.000 0.299 552 F C 2.582 178.252 175.800 -0.218 0.000 1.103 552 F CA 2.115 59.969 58.000 -0.243 0.000 1.228 552 F CB -1.401 37.583 39.000 -0.028 0.000 0.984 552 F HN 0.020 nan 8.300 nan 0.000 0.477 553 G N -1.215 107.648 108.800 0.105 0.000 2.920 553 G HA2 -0.008 3.953 3.960 0.001 0.000 0.208 553 G HA3 -0.008 3.953 3.960 0.001 0.000 0.208 553 G C 0.444 175.330 174.900 -0.024 0.000 1.159 553 G CA 0.311 45.429 45.100 0.031 0.000 0.784 553 G HN 0.440 nan 8.290 nan 0.000 0.535 554 E N -0.435 119.720 120.200 -0.075 0.000 2.586 554 E HA -0.199 4.151 4.350 0.001 0.000 0.259 554 E C 0.309 176.896 176.600 -0.022 0.000 1.107 554 E CA 0.590 56.943 56.400 -0.078 0.000 0.754 554 E CB -1.727 27.919 29.700 -0.090 0.000 1.335 554 E HN 0.608 nan 8.360 nan 0.000 0.411 555 S N -0.194 115.511 115.700 0.009 0.000 2.438 555 S HA 0.147 4.617 4.470 0.001 0.000 0.227 555 S C 0.946 175.569 174.600 0.038 0.000 1.265 555 S CA -0.550 57.664 58.200 0.023 0.000 1.265 555 S CB 0.429 63.648 63.200 0.032 0.000 0.987 555 S HN 0.326 nan 8.310 nan 0.000 0.502 556 E N 1.318 121.538 120.200 0.034 0.000 2.427 556 E HA 0.021 4.372 4.350 0.001 0.000 0.196 556 E C 1.537 178.163 176.600 0.044 0.000 1.028 556 E CA 0.786 57.214 56.400 0.046 0.000 0.864 556 E CB -0.497 29.227 29.700 0.040 0.000 0.813 556 E HN 0.618 nan 8.360 nan 0.000 0.514 557 A N 2.073 124.913 122.820 0.033 0.000 2.032 557 A HA -0.248 4.073 4.320 0.001 0.000 0.221 557 A C 1.801 179.416 177.584 0.052 0.000 1.165 557 A CA 1.734 53.791 52.037 0.033 0.000 0.645 557 A CB -0.956 18.058 19.000 0.022 0.000 0.807 557 A HN 0.313 nan 8.150 nan 0.000 0.453 558 N N -0.409 118.326 118.700 0.059 0.000 2.519 558 N HA -0.061 4.680 4.740 0.001 0.000 0.186 558 N C 1.241 176.816 175.510 0.107 0.000 1.062 558 N CA 0.991 54.084 53.050 0.072 0.000 0.910 558 N CB -0.237 38.290 38.487 0.067 0.000 0.958 558 N HN 0.303 nan 8.380 nan 0.000 0.445 559 V N 0.489 120.479 119.914 0.128 0.000 2.427 559 V HA -0.217 3.904 4.120 0.001 0.000 0.248 559 V C 2.343 178.616 176.094 0.297 0.000 1.051 559 V CA 1.398 63.829 62.300 0.218 0.000 1.048 559 V CB -0.432 31.502 31.823 0.186 0.000 0.666 559 V HN 0.290 nan 8.190 nan 0.000 0.456 560 R N 0.451 121.056 120.500 0.175 0.000 2.112 560 R HA -0.259 4.082 4.340 0.001 0.000 0.242 560 R C 2.454 178.856 176.300 0.171 0.000 1.137 560 R CA 2.350 58.540 56.100 0.150 0.000 0.944 560 R CB -0.509 29.833 30.300 0.071 0.000 0.857 560 R HN 0.553 nan 8.270 nan 0.000 0.435 561 E N 0.658 120.929 120.200 0.119 0.000 2.058 561 E HA -0.226 4.125 4.350 0.001 0.000 0.194 561 E C 2.026 178.676 176.600 0.083 0.000 0.997 561 E CA 2.019 58.470 56.400 0.086 0.000 0.801 561 E CB -0.225 29.510 29.700 0.059 0.000 0.746 561 E HN 0.523 nan 8.360 nan 0.000 0.450 562 I N 0.043 120.667 120.570 0.090 0.000 2.151 562 I HA -0.296 3.874 4.170 0.001 0.000 0.243 562 I C 2.413 178.507 176.117 -0.038 0.000 1.080 562 I CA 1.329 62.633 61.300 0.006 0.000 1.339 562 I CB -0.406 37.595 38.000 0.002 0.000 1.039 562 I HN 0.055 nan 8.210 nan 0.000 0.409 563 F N 0.925 120.902 119.950 0.047 0.000 2.186 563 F HA -0.205 4.322 4.527 0.001 0.000 0.299 563 F C 2.244 178.057 175.800 0.022 0.000 1.090 563 F CA 1.411 59.436 58.000 0.042 0.000 1.307 563 F CB -0.415 38.618 39.000 0.055 0.000 1.019 563 F HN 0.081 nan 8.300 nan 0.000 0.489 564 D N 0.343 120.850 120.400 0.178 0.000 2.108 564 D HA -0.249 4.392 4.640 0.001 0.000 0.190 564 D C 2.107 178.438 176.300 0.051 0.000 0.995 564 D CA 1.453 55.512 54.000 0.099 0.000 0.834 564 D CB -0.580 40.266 40.800 0.076 0.000 0.967 564 D HN 0.096 nan 8.370 nan 0.000 0.446 565 K N 0.253 120.666 120.400 0.022 0.000 2.293 565 K HA -0.159 4.162 4.320 0.001 0.000 0.204 565 K C 1.720 178.300 176.600 -0.033 0.000 1.045 565 K CA 1.392 57.673 56.287 -0.010 0.000 0.933 565 K CB -0.032 32.452 32.500 -0.026 0.000 0.736 565 K HN 0.115 nan 8.250 nan 0.000 0.463 566 A N 0.206 122.994 122.820 -0.053 0.000 1.943 566 A HA -0.004 4.316 4.320 0.001 0.000 0.213 566 A C 2.027 179.607 177.584 -0.008 0.000 1.181 566 A CA 0.771 52.763 52.037 -0.075 0.000 0.653 566 A CB -0.306 18.593 19.000 -0.167 0.000 0.833 566 A HN 0.275 nan 8.150 nan 0.000 0.451 567 R N -0.348 120.174 120.500 0.036 0.000 2.081 567 R HA -0.158 4.183 4.340 0.001 0.000 0.235 567 R C 2.455 178.778 176.300 0.038 0.000 1.131 567 R CA 1.668 57.804 56.100 0.060 0.000 0.960 567 R CB -0.200 30.152 30.300 0.086 0.000 0.856 567 R HN 0.640 nan 8.270 nan 0.000 0.436 568 Q N 0.151 119.968 119.800 0.029 0.000 2.230 568 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 568 Q C 1.024 177.032 176.000 0.014 0.000 0.963 568 Q CA 1.654 57.469 55.803 0.021 0.000 0.866 568 Q CB 0.137 28.886 28.738 0.019 0.000 0.931 568 Q HN 0.377 nan 8.270 nan 0.000 0.452 569 A N 0.473 123.297 122.820 0.007 0.000 2.337 569 A HA 0.508 4.828 4.320 0.001 0.000 0.227 569 A C 0.807 178.398 177.584 0.011 0.000 1.259 569 A CA 0.377 52.416 52.037 0.004 0.000 0.870 569 A CB -0.374 18.621 19.000 -0.009 0.000 0.927 569 A HN 0.399 nan 8.150 nan 0.000 0.497 570 A N 1.483 124.314 122.820 0.019 0.000 2.540 570 A HA 0.482 4.802 4.320 0.001 0.000 0.239 570 A C -2.203 175.396 177.584 0.024 0.000 1.061 570 A CA -0.729 51.325 52.037 0.028 0.000 0.758 570 A CB -0.390 18.631 19.000 0.036 0.000 0.991 570 A HN 0.302 nan 8.150 nan 0.000 0.502 571 P HA 0.429 nan 4.420 nan 0.000 0.281 571 P C -0.883 176.443 177.300 0.043 0.000 1.252 571 P CA -0.265 62.857 63.100 0.036 0.000 0.778 571 P CB 0.807 32.523 31.700 0.027 0.000 0.895 572 C N 3.921 123.256 119.300 0.059 0.000 2.642 572 C HA 0.465 4.925 4.460 0.001 0.000 0.344 572 C C -0.481 174.559 174.990 0.083 0.000 1.110 572 C CA -0.588 58.459 59.018 0.050 0.000 1.298 572 C CB 0.856 28.599 27.740 0.004 0.000 1.827 572 C HN 0.568 nan 8.230 nan 0.000 0.467 573 V N 7.158 127.136 119.914 0.107 0.000 2.364 573 V HA 0.650 4.770 4.120 0.001 0.000 0.272 573 V C -0.544 175.497 176.094 -0.088 0.000 1.036 573 V CA -0.254 62.119 62.300 0.121 0.000 0.880 573 V CB 1.155 33.138 31.823 0.265 0.000 0.991 573 V HN 0.808 nan 8.190 nan 0.000 0.460 574 L N 7.611 128.733 121.223 -0.168 0.000 2.265 574 L HA 0.621 4.962 4.340 0.001 0.000 0.288 574 L C -0.840 175.798 176.870 -0.387 0.000 1.058 574 L CA -0.195 54.402 54.840 -0.405 0.000 0.809 574 L CB 0.909 42.683 42.059 -0.475 0.000 1.179 574 L HN 0.782 nan 8.230 nan 0.000 0.429 575 F N 6.354 125.869 119.950 -0.726 0.000 2.500 575 F HA 0.498 5.026 4.527 0.002 0.000 0.349 575 F C -1.406 174.088 175.800 -0.510 0.000 1.127 575 F CA -1.092 56.618 58.000 -0.485 0.000 0.998 575 F CB 0.687 39.476 39.000 -0.352 0.000 1.237 575 F HN 0.324 nan 8.300 nan 0.000 0.439 576 F N 5.012 124.628 119.950 -0.556 0.000 2.368 576 F HA 0.216 4.744 4.527 0.002 0.000 0.362 576 F C 0.499 175.828 175.800 -0.784 0.000 1.137 576 F CA -0.521 57.154 58.000 -0.542 0.000 1.161 576 F CB 0.207 39.033 39.000 -0.289 0.000 1.265 576 F HN 0.483 nan 8.300 nan 0.000 0.530 577 D N 1.643 121.578 120.400 -0.775 0.000 2.348 577 D HA 0.153 4.793 4.640 0.001 0.000 0.249 577 D C 0.142 176.343 176.300 -0.164 0.000 1.110 577 D CA -0.054 53.607 54.000 -0.564 0.000 0.967 577 D CB 0.627 41.174 40.800 -0.421 0.000 1.139 577 D HN 0.605 nan 8.370 nan 0.000 0.466 578 E N -0.031 120.135 120.200 -0.056 0.000 2.440 578 E HA -0.241 4.109 4.350 0.001 0.000 0.246 578 E C 1.141 177.721 176.600 -0.035 0.000 1.165 578 E CA -0.001 56.393 56.400 -0.010 0.000 0.726 578 E CB -1.185 28.517 29.700 0.004 0.000 1.271 578 E HN 0.526 nan 8.360 nan 0.000 0.397 579 L N -0.008 121.187 121.223 -0.045 0.000 2.283 579 L HA -0.256 4.085 4.340 0.001 0.000 0.217 579 L C 1.904 178.713 176.870 -0.100 0.000 1.104 579 L CA 2.353 57.149 54.840 -0.074 0.000 0.772 579 L CB -0.350 41.670 42.059 -0.066 0.000 0.899 579 L HN 0.398 nan 8.230 nan 0.000 0.439 580 D N -3.008 117.344 120.400 -0.079 0.000 2.339 580 D HA -0.090 4.551 4.640 0.001 0.000 0.217 580 D C 1.895 178.115 176.300 -0.132 0.000 1.050 580 D CA 0.666 54.602 54.000 -0.106 0.000 0.856 580 D CB 0.061 40.819 40.800 -0.071 0.000 0.922 580 D HN 0.225 nan 8.370 nan 0.000 0.518 581 S N 0.354 115.981 115.700 -0.123 0.000 2.428 581 S HA -0.093 4.378 4.470 0.001 0.000 0.230 581 S C 1.883 176.345 174.600 -0.231 0.000 1.014 581 S CA 0.230 58.357 58.200 -0.121 0.000 0.957 581 S CB -0.605 62.555 63.200 -0.066 0.000 0.784 581 S HN 0.347 nan 8.310 nan 0.000 0.499 582 I N 2.034 122.403 120.570 -0.335 0.000 2.286 582 I HA -0.072 4.099 4.170 0.001 0.000 0.245 582 I C 3.096 178.876 176.117 -0.562 0.000 1.104 582 I CA 0.921 61.852 61.300 -0.616 0.000 1.397 582 I CB -0.747 36.816 38.000 -0.728 0.000 1.072 582 I HN 0.417 nan 8.210 nan 0.000 0.417 583 A N 1.071 123.673 122.820 -0.364 0.000 1.859 583 A HA -0.267 4.054 4.320 0.001 0.000 0.217 583 A C 2.355 179.802 177.584 -0.228 0.000 1.198 583 A CA 1.821 53.693 52.037 -0.275 0.000 0.629 583 A CB -0.637 18.243 19.000 -0.200 0.000 0.830 583 A HN 0.255 nan 8.150 nan 0.000 0.446 584 K N -0.741 119.552 120.400 -0.178 0.000 2.052 584 K HA -0.253 4.067 4.320 0.001 0.000 0.215 584 K C 2.283 178.807 176.600 -0.126 0.000 1.053 584 K CA 1.613 57.829 56.287 -0.118 0.000 0.934 584 K CB -0.488 31.965 32.500 -0.079 0.000 0.717 584 K HN 0.481 nan 8.250 nan 0.000 0.450 585 A N 1.869 124.571 122.820 -0.197 0.000 2.024 585 A HA -0.191 4.129 4.320 0.001 0.000 0.220 585 A C 1.780 179.266 177.584 -0.164 0.000 1.164 585 A CA 1.571 53.502 52.037 -0.176 0.000 0.643 585 A CB -0.460 18.350 19.000 -0.315 0.000 0.806 585 A HN 0.458 nan 8.150 nan 0.000 0.451 586 R N -1.788 118.549 120.500 -0.273 0.000 2.388 586 R HA 0.384 4.725 4.340 0.001 0.000 0.247 586 R C 1.034 177.305 176.300 -0.048 0.000 0.931 586 R CA 0.766 56.795 56.100 -0.117 0.000 1.082 586 R CB -0.147 30.062 30.300 -0.152 0.000 1.135 586 R HN 0.572 nan 8.270 nan 0.000 0.525 587 G N -0.253 108.515 108.800 -0.054 0.000 2.705 587 G HA2 -0.088 3.872 3.960 0.001 0.000 0.193 587 G HA3 -0.088 3.872 3.960 0.001 0.000 0.193 587 G C 0.701 175.575 174.900 -0.042 0.000 1.015 587 G CA -0.306 44.777 45.100 -0.028 0.000 0.743 587 G HN 0.687 nan 8.290 nan 0.000 0.476 588 G N 1.782 110.538 108.800 -0.073 0.000 2.565 588 G HA2 -0.306 3.655 3.960 0.001 0.000 0.295 588 G HA3 -0.306 3.655 3.960 0.001 0.000 0.295 588 G C 1.189 176.050 174.900 -0.064 0.000 1.165 588 G CA 1.304 46.358 45.100 -0.077 0.000 0.977 588 G HN 1.528 nan 8.290 nan 0.000 0.546 589 N N 1.467 120.138 118.700 -0.048 0.000 2.064 589 N HA -0.243 4.498 4.740 0.001 0.000 0.200 589 N C 2.441 177.933 175.510 -0.031 0.000 1.028 589 N CA 3.245 56.273 53.050 -0.036 0.000 0.880 589 N CB -0.930 37.548 38.487 -0.015 0.000 1.062 589 N HN 1.105 nan 8.380 nan 0.000 0.454 590 I N -3.390 117.166 120.570 -0.023 0.000 2.260 590 I HA 0.285 4.456 4.170 0.001 0.000 0.237 590 I C 1.437 177.540 176.117 -0.023 0.000 1.075 590 I CA 0.818 62.107 61.300 -0.018 0.000 1.376 590 I CB -0.918 37.077 38.000 -0.008 0.000 1.107 590 I HN 0.353 nan 8.210 nan 0.000 0.420 591 G N 1.890 110.675 108.800 -0.024 0.000 2.582 591 G HA2 -0.139 3.822 3.960 0.001 0.000 0.222 591 G HA3 -0.139 3.822 3.960 0.001 0.000 0.222 591 G C -0.892 174.002 174.900 -0.010 0.000 1.311 591 G CA -0.018 45.065 45.100 -0.028 0.000 0.915 591 G HN 0.803 nan 8.290 nan 0.000 0.528 592 D N -0.693 119.703 120.400 -0.007 0.000 2.570 592 D HA 0.580 5.221 4.640 0.001 0.000 0.266 592 D C 1.818 178.120 176.300 0.004 0.000 1.182 592 D CA 0.726 54.733 54.000 0.010 0.000 1.088 592 D CB 0.009 40.829 40.800 0.033 0.000 1.186 592 D HN 1.207 nan 8.370 nan 0.000 0.618 593 G N -0.665 108.142 108.800 0.010 0.000 2.453 593 G HA2 0.082 4.043 3.960 0.001 0.000 0.215 593 G HA3 0.082 4.043 3.960 0.001 0.000 0.215 593 G C 0.940 175.838 174.900 -0.003 0.000 1.201 593 G CA 1.060 46.163 45.100 0.004 0.000 0.784 593 G HN 0.628 nan 8.290 nan 0.000 0.545 594 G N -0.474 108.326 108.800 -0.001 0.000 2.516 594 G HA2 0.478 4.439 3.960 0.001 0.000 0.276 594 G HA3 0.478 4.439 3.960 0.001 0.000 0.276 594 G C 0.560 175.448 174.900 -0.021 0.000 1.390 594 G CA 0.133 45.228 45.100 -0.008 0.000 1.050 594 G HN 0.552 nan 8.290 nan 0.000 0.519 595 G N -2.081 106.703 108.800 -0.026 0.000 2.510 595 G HA2 0.489 4.450 3.960 0.001 0.000 0.280 595 G HA3 0.489 4.450 3.960 0.001 0.000 0.280 595 G C 1.272 176.140 174.900 -0.053 0.000 1.386 595 G CA 0.571 45.648 45.100 -0.039 0.000 1.047 595 G HN 0.991 nan 8.290 nan 0.000 0.527 596 A N -0.776 122.005 122.820 -0.064 0.000 2.015 596 A HA 0.420 4.741 4.320 0.001 0.000 0.219 596 A C 1.860 179.389 177.584 -0.091 0.000 1.163 596 A CA 1.523 53.508 52.037 -0.086 0.000 0.646 596 A CB -0.925 18.020 19.000 -0.091 0.000 0.806 596 A HN 1.621 nan 8.150 nan 0.000 0.448 597 A N 0.728 123.505 122.820 -0.072 0.000 2.561 597 A HA 0.386 4.707 4.320 0.001 0.000 0.234 597 A C -0.015 177.534 177.584 -0.058 0.000 1.055 597 A CA 0.677 52.675 52.037 -0.065 0.000 0.756 597 A CB -0.279 18.693 19.000 -0.046 0.000 0.986 597 A HN 0.743 nan 8.150 nan 0.000 0.505 598 D N -0.812 119.552 120.400 -0.059 0.000 2.661 598 D HA 0.404 5.045 4.640 0.001 0.000 0.228 598 D C 0.826 177.133 176.300 0.012 0.000 1.210 598 D CA -0.634 53.354 54.000 -0.021 0.000 0.826 598 D CB 0.886 41.607 40.800 -0.132 0.000 1.542 598 D HN 0.500 nan 8.370 nan 0.000 0.447 599 R N 0.695 121.253 120.500 0.096 0.000 2.103 599 R HA -0.159 4.182 4.340 0.001 0.000 0.242 599 R C 1.079 177.401 176.300 0.037 0.000 1.142 599 R CA 1.591 57.731 56.100 0.067 0.000 0.960 599 R CB -1.205 29.146 30.300 0.085 0.000 0.858 599 R HN 0.339 nan 8.270 nan 0.000 0.439 600 V N 1.759 121.711 119.914 0.063 0.000 2.283 600 V HA -0.176 3.944 4.120 0.001 0.000 0.243 600 V C 2.573 178.628 176.094 -0.065 0.000 1.039 600 V CA 1.369 63.679 62.300 0.017 0.000 1.016 600 V CB -0.397 31.452 31.823 0.042 0.000 0.650 600 V HN 0.238 nan 8.190 nan 0.000 0.449 601 I N 1.045 121.550 120.570 -0.109 0.000 2.394 601 I HA -0.195 3.975 4.170 0.001 0.000 0.251 601 I C 2.331 178.363 176.117 -0.142 0.000 1.136 601 I CA 1.756 62.954 61.300 -0.169 0.000 1.425 601 I CB -1.755 36.137 38.000 -0.179 0.000 1.079 601 I HN 0.450 nan 8.210 nan 0.000 0.425 602 N N 0.983 119.625 118.700 -0.097 0.000 2.104 602 N HA -0.265 4.476 4.740 0.001 0.000 0.190 602 N C 1.882 177.336 175.510 -0.094 0.000 1.024 602 N CA 1.370 54.369 53.050 -0.086 0.000 0.853 602 N CB -0.005 38.448 38.487 -0.057 0.000 1.008 602 N HN 0.144 nan 8.380 nan 0.000 0.424 603 Q N 0.563 120.316 119.800 -0.077 0.000 2.030 603 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 603 Q C 1.946 177.871 176.000 -0.125 0.000 0.986 603 Q CA 1.554 57.310 55.803 -0.078 0.000 0.843 603 Q CB -0.430 28.289 28.738 -0.031 0.000 0.904 603 Q HN 0.513 nan 8.270 nan 0.000 0.420 604 I N -0.057 120.434 120.570 -0.132 0.000 2.185 604 I HA -0.341 3.830 4.170 0.001 0.000 0.246 604 I C 2.093 178.081 176.117 -0.215 0.000 1.088 604 I CA 1.309 62.514 61.300 -0.158 0.000 1.347 604 I CB -0.548 37.240 38.000 -0.354 0.000 1.041 604 I HN 0.266 nan 8.210 nan 0.000 0.415 605 L N 0.041 121.155 121.223 -0.182 0.000 2.093 605 L HA -0.172 4.169 4.340 0.001 0.000 0.208 605 L C 2.679 179.445 176.870 -0.173 0.000 1.085 605 L CA 1.563 56.308 54.840 -0.158 0.000 0.755 605 L CB -1.025 40.961 42.059 -0.123 0.000 0.904 605 L HN 0.310 nan 8.230 nan 0.000 0.435 606 T N -1.328 113.123 114.554 -0.173 0.000 2.643 606 T HA -0.165 4.186 4.350 0.001 0.000 0.264 606 T C 1.612 176.151 174.700 -0.268 0.000 1.045 606 T CA 0.922 62.919 62.100 -0.171 0.000 1.155 606 T CB -0.262 68.525 68.868 -0.135 0.000 0.863 606 T HN 0.177 nan 8.240 nan 0.000 0.420 607 E N 0.514 120.471 120.200 -0.405 0.000 2.492 607 E HA -0.040 4.311 4.350 0.001 0.000 0.204 607 E C 1.581 177.660 176.600 -0.869 0.000 1.073 607 E CA 0.602 56.559 56.400 -0.737 0.000 0.887 607 E CB -0.259 28.706 29.700 -1.225 0.000 0.813 607 E HN 0.535 nan 8.360 nan 0.000 0.562 608 M N -0.816 118.496 119.600 -0.480 0.000 2.393 608 M HA 0.001 4.482 4.480 0.001 0.000 0.270 608 M C 0.534 176.748 176.300 -0.143 0.000 1.127 608 M CA 0.214 55.350 55.300 -0.274 0.000 1.104 608 M CB 0.681 33.198 32.600 -0.139 0.000 1.523 608 M HN -0.211 nan 8.290 nan 0.000 0.546 609 D N 0.295 120.607 120.400 -0.148 0.000 2.137 609 D HA 0.039 4.680 4.640 0.001 0.000 0.202 609 D C 1.805 178.058 176.300 -0.079 0.000 0.970 609 D CA 1.519 55.465 54.000 -0.089 0.000 0.837 609 D CB -0.337 40.413 40.800 -0.083 0.000 0.981 609 D HN 0.504 nan 8.370 nan 0.000 0.475 610 G N -0.127 108.607 108.800 -0.110 0.000 2.598 610 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 610 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 610 G C 0.794 175.657 174.900 -0.063 0.000 1.131 610 G CA -0.115 44.935 45.100 -0.083 0.000 0.785 610 G HN 0.141 nan 8.290 nan 0.000 0.539 611 M N 2.410 121.965 119.600 -0.074 0.000 2.201 611 M HA 0.258 4.739 4.480 0.001 0.000 0.345 611 M C 0.284 176.597 176.300 0.022 0.000 1.352 611 M CA -0.185 55.108 55.300 -0.011 0.000 1.218 611 M CB 0.515 33.123 32.600 0.014 0.000 1.512 611 M HN 0.069 nan 8.290 nan 0.000 0.447 612 S N 2.969 118.685 115.700 0.028 0.000 2.626 612 S HA -0.075 4.396 4.470 0.001 0.000 0.303 612 S C 1.567 176.199 174.600 0.053 0.000 1.256 612 S CA 0.695 58.915 58.200 0.035 0.000 1.069 612 S CB 0.488 63.708 63.200 0.032 0.000 0.807 612 S HN 0.879 nan 8.310 nan 0.000 0.500 613 T N 4.116 118.701 114.554 0.053 0.000 2.802 613 T HA -0.141 4.209 4.350 0.001 0.000 0.269 613 T C 1.300 176.040 174.700 0.068 0.000 1.062 613 T CA 1.745 63.886 62.100 0.069 0.000 1.133 613 T CB -0.266 68.641 68.868 0.065 0.000 0.852 613 T HN 0.763 nan 8.240 nan 0.000 0.485 614 K N 0.413 120.846 120.400 0.054 0.000 2.444 614 K HA 0.134 4.454 4.320 0.001 0.000 0.193 614 K C 1.044 177.671 176.600 0.045 0.000 1.024 614 K CA -0.027 56.287 56.287 0.045 0.000 1.077 614 K CB 0.330 32.852 32.500 0.037 0.000 0.833 614 K HN 0.298 nan 8.250 nan 0.000 0.517 615 K N 0.959 121.393 120.400 0.056 0.000 2.525 615 K HA 0.073 4.394 4.320 0.001 0.000 0.262 615 K C 0.436 177.074 176.600 0.064 0.000 1.049 615 K CA -0.201 56.121 56.287 0.058 0.000 0.961 615 K CB 0.177 32.720 32.500 0.071 0.000 1.258 615 K HN -0.153 nan 8.250 nan 0.000 0.501 616 N N 0.440 119.180 118.700 0.066 0.000 2.541 616 N HA 0.144 4.884 4.740 0.001 0.000 0.297 616 N C -1.498 174.071 175.510 0.098 0.000 1.503 616 N CA -0.052 53.040 53.050 0.069 0.000 0.919 616 N CB 0.400 38.913 38.487 0.043 0.000 1.305 616 N HN 0.095 nan 8.380 nan 0.000 0.501 617 V N 1.753 121.741 119.914 0.125 0.000 2.370 617 V HA 0.406 4.527 4.120 0.001 0.000 0.279 617 V C -0.469 175.759 176.094 0.223 0.000 1.029 617 V CA -0.752 61.631 62.300 0.139 0.000 0.870 617 V CB 1.093 32.983 31.823 0.112 0.000 0.984 617 V HN 0.082 nan 8.190 nan 0.000 0.451 618 F N 6.247 126.219 119.950 0.038 0.000 2.411 618 F HA 0.655 5.183 4.527 0.002 0.000 0.352 618 F C -0.085 175.743 175.800 0.047 0.000 1.123 618 F CA -1.058 56.972 58.000 0.049 0.000 1.044 618 F CB 1.089 40.116 39.000 0.046 0.000 1.135 618 F HN 0.330 nan 8.300 nan 0.000 0.461 619 I N 7.020 127.309 120.570 -0.468 0.000 2.385 619 I HA 0.389 4.560 4.170 0.001 0.000 0.294 619 I C -0.528 175.339 176.117 -0.418 0.000 0.988 619 I CA -0.436 60.692 61.300 -0.287 0.000 1.265 619 I CB 1.340 39.303 38.000 -0.061 0.000 1.388 619 I HN 0.396 nan 8.210 nan 0.000 0.480 620 I N 4.581 125.072 120.570 -0.133 0.000 2.499 620 I HA 0.467 4.638 4.170 0.001 0.000 0.288 620 I C 0.235 176.404 176.117 0.087 0.000 1.048 620 I CA -0.446 60.812 61.300 -0.071 0.000 1.062 620 I CB 2.063 40.114 38.000 0.084 0.000 1.238 620 I HN 0.641 nan 8.210 nan 0.000 0.426 621 G N 3.970 112.771 108.800 0.000 0.000 2.410 621 G HA2 0.832 4.793 3.960 0.001 0.000 0.330 621 G HA3 0.832 4.793 3.960 0.001 0.000 0.330 621 G C -1.186 173.766 174.900 0.087 0.000 1.142 621 G CA -0.491 44.620 45.100 0.019 0.000 0.902 621 G HN 0.759 nan 8.290 nan 0.000 0.491 622 A N 0.091 122.957 122.820 0.077 0.000 2.515 622 A HA 0.897 5.217 4.320 0.001 0.000 0.298 622 A C -0.474 177.204 177.584 0.156 0.000 1.059 622 A CA -0.470 51.715 52.037 0.246 0.000 0.698 622 A CB 2.219 21.467 19.000 0.414 0.000 1.289 622 A HN 1.446 nan 8.150 nan 0.000 0.404 623 T N 0.052 114.740 114.554 0.224 0.000 3.012 623 T HA 0.387 4.738 4.350 0.001 0.000 0.330 623 T C -0.522 174.333 174.700 0.259 0.000 1.321 623 T CA -0.103 62.102 62.100 0.175 0.000 1.067 623 T CB 0.813 69.745 68.868 0.106 0.000 1.235 623 T HN 0.896 nan 8.240 nan 0.000 0.479 624 N N 2.604 121.446 118.700 0.236 0.000 2.273 624 N HA 0.171 4.912 4.740 0.001 0.000 0.231 624 N C -0.148 175.583 175.510 0.368 0.000 1.134 624 N CA -0.740 52.539 53.050 0.381 0.000 0.856 624 N CB 0.466 39.153 38.487 0.333 0.000 1.068 624 N HN 0.255 nan 8.380 nan 0.000 0.510 625 R N 1.091 121.679 120.500 0.147 0.000 2.655 625 R HA 0.219 4.560 4.340 0.001 0.000 0.261 625 R C -2.156 174.016 176.300 -0.213 0.000 1.624 625 R CA -0.962 55.104 56.100 -0.057 0.000 1.655 625 R CB 1.251 31.518 30.300 -0.054 0.000 1.356 625 R HN 0.146 nan 8.270 nan 0.000 0.684 626 P HA -0.174 nan 4.420 nan 0.000 0.218 626 P C 0.805 177.811 177.300 -0.491 0.000 1.149 626 P CA 1.189 64.095 63.100 -0.323 0.000 0.817 626 P CB 0.199 31.692 31.700 -0.345 0.000 0.785 627 D N 1.308 121.186 120.400 -0.870 0.000 2.220 627 D HA -0.208 4.433 4.640 0.001 0.000 0.198 627 D C 1.735 177.829 176.300 -0.344 0.000 1.001 627 D CA 1.435 55.050 54.000 -0.643 0.000 0.875 627 D CB -1.025 39.346 40.800 -0.715 0.000 0.921 627 D HN 0.374 nan 8.370 nan 0.000 0.454 628 I N -2.877 117.518 120.570 -0.290 0.000 4.070 628 I HA 0.133 4.303 4.170 0.001 0.000 0.328 628 I C 0.416 176.429 176.117 -0.174 0.000 1.298 628 I CA -0.693 60.489 61.300 -0.196 0.000 1.173 628 I CB 0.035 37.937 38.000 -0.163 0.000 1.051 628 I HN -0.293 nan 8.210 nan 0.000 0.409 629 I N 3.616 124.079 120.570 -0.179 0.000 2.906 629 I HA -0.127 4.044 4.170 0.001 0.000 0.302 629 I C 0.517 176.550 176.117 -0.141 0.000 1.220 629 I CA 0.437 61.646 61.300 -0.151 0.000 1.441 629 I CB -0.678 37.237 38.000 -0.142 0.000 1.336 629 I HN 0.243 nan 8.210 nan 0.000 0.565 630 D N 9.402 129.723 120.400 -0.132 0.000 2.434 630 D HA 0.043 4.684 4.640 0.001 0.000 0.252 630 D C -1.565 174.673 176.300 -0.103 0.000 1.185 630 D CA -1.570 52.361 54.000 -0.114 0.000 0.886 630 D CB 1.104 41.838 40.800 -0.111 0.000 1.148 630 D HN 0.226 nan 8.370 nan 0.000 0.483 631 P HA -0.208 nan 4.420 nan 0.000 0.217 631 P C 1.026 178.284 177.300 -0.070 0.000 1.151 631 P CA 2.014 65.065 63.100 -0.082 0.000 0.849 631 P CB 0.058 31.715 31.700 -0.071 0.000 0.787 632 A N -0.872 121.907 122.820 -0.069 0.000 2.042 632 A HA -0.232 4.088 4.320 0.001 0.000 0.222 632 A C 2.082 179.626 177.584 -0.066 0.000 1.167 632 A CA 1.615 53.614 52.037 -0.063 0.000 0.649 632 A CB -1.725 17.235 19.000 -0.066 0.000 0.809 632 A HN 0.198 nan 8.150 nan 0.000 0.457 633 I N -0.636 119.887 120.570 -0.078 0.000 2.454 633 I HA -0.238 3.933 4.170 0.001 0.000 0.254 633 I C 1.916 177.999 176.117 -0.057 0.000 1.156 633 I CA 1.019 62.272 61.300 -0.078 0.000 1.433 633 I CB -0.168 37.778 38.000 -0.091 0.000 1.082 633 I HN 0.304 nan 8.210 nan 0.000 0.432 634 L N -0.535 120.657 121.223 -0.052 0.000 2.477 634 L HA 0.106 4.446 4.340 0.001 0.000 0.220 634 L C 1.159 178.016 176.870 -0.023 0.000 1.106 634 L CA -0.020 54.800 54.840 -0.035 0.000 0.851 634 L CB -0.455 41.580 42.059 -0.040 0.000 0.994 634 L HN 0.040 nan 8.230 nan 0.000 0.462 635 R N 1.126 121.609 120.500 -0.028 0.000 2.740 635 R HA 0.004 4.345 4.340 0.001 0.000 0.263 635 R C -2.090 174.205 176.300 -0.008 0.000 0.997 635 R CA -1.374 54.715 56.100 -0.018 0.000 1.108 635 R CB -0.580 29.706 30.300 -0.024 0.000 0.969 635 R HN -0.129 nan 8.270 nan 0.000 0.431 636 P HA -0.112 nan 4.420 nan 0.000 0.263 636 P C 0.448 177.754 177.300 0.010 0.000 1.175 636 P CA 1.332 64.439 63.100 0.012 0.000 0.761 636 P CB 0.438 32.147 31.700 0.014 0.000 0.794 637 G N 1.742 110.554 108.800 0.021 0.000 2.157 637 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 637 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 637 G C 0.512 175.417 174.900 0.007 0.000 0.979 637 G CA 0.028 45.140 45.100 0.020 0.000 0.650 637 G HN 0.560 nan 8.290 nan 0.000 0.529 638 R N -1.225 119.275 120.500 -0.001 0.000 2.792 638 R HA 0.608 4.949 4.340 0.001 0.000 0.100 638 R C 0.238 176.524 176.300 -0.023 0.000 0.904 638 R CA -0.720 55.369 56.100 -0.018 0.000 0.707 638 R CB -0.072 30.207 30.300 -0.034 0.000 0.663 638 R HN 0.130 nan 8.270 nan 0.000 0.354 639 L N 3.147 124.349 121.223 -0.035 0.000 2.375 639 L HA 0.185 4.526 4.340 0.001 0.000 0.276 639 L C 0.242 177.108 176.870 -0.007 0.000 1.162 639 L CA -0.118 54.698 54.840 -0.040 0.000 0.991 639 L CB 0.321 42.348 42.059 -0.053 0.000 1.315 639 L HN 0.466 nan 8.230 nan 0.000 0.431 640 D N 0.527 120.937 120.400 0.015 0.000 2.137 640 D HA -0.063 4.578 4.640 0.001 0.000 0.202 640 D C 0.558 176.894 176.300 0.060 0.000 0.970 640 D CA 1.073 55.096 54.000 0.038 0.000 0.837 640 D CB 0.474 41.307 40.800 0.055 0.000 0.981 640 D HN 0.511 nan 8.370 nan 0.000 0.475 641 Q N 1.633 121.477 119.800 0.074 0.000 2.389 641 Q HA 0.198 4.539 4.340 0.001 0.000 0.244 641 Q C 0.018 176.096 176.000 0.130 0.000 1.056 641 Q CA -0.187 55.681 55.803 0.109 0.000 0.908 641 Q CB 1.285 30.103 28.738 0.134 0.000 1.273 641 Q HN 0.145 nan 8.270 nan 0.000 0.471 642 L N 4.063 125.384 121.223 0.163 0.000 2.410 642 L HA 0.338 4.679 4.340 0.001 0.000 0.273 642 L C 0.317 177.400 176.870 0.355 0.000 1.152 642 L CA 0.301 55.309 54.840 0.279 0.000 0.855 642 L CB 0.114 42.331 42.059 0.264 0.000 1.129 642 L HN 0.552 nan 8.230 nan 0.000 0.463 643 I N 4.349 125.181 120.570 0.437 0.000 2.478 643 I HA 0.165 4.335 4.170 0.001 0.000 0.287 643 I C -0.878 175.307 176.117 0.114 0.000 1.042 643 I CA -0.855 60.657 61.300 0.353 0.000 1.067 643 I CB 2.234 40.502 38.000 0.448 0.000 1.233 643 I HN 0.360 nan 8.210 nan 0.000 0.431 644 Y N 7.822 127.962 120.300 -0.267 0.000 2.365 644 Y HA 0.470 5.021 4.550 0.001 0.000 0.340 644 Y C -0.651 175.041 175.900 -0.347 0.000 1.016 644 Y CA -0.749 56.934 58.100 -0.696 0.000 1.196 644 Y CB 0.673 38.875 38.460 -0.430 0.000 1.167 644 Y HN 0.362 nan 8.280 nan 0.000 0.509 645 I N 10.357 130.534 120.570 -0.655 0.000 2.337 645 I HA 0.324 4.495 4.170 0.001 0.000 0.285 645 I C -2.150 173.440 176.117 -0.878 0.000 1.041 645 I CA -2.549 58.371 61.300 -0.633 0.000 1.199 645 I CB 0.852 38.584 38.000 -0.447 0.000 1.370 645 I HN 0.489 nan 8.210 nan 0.000 0.470 646 P HA 0.252 nan 4.420 nan 0.000 0.279 646 P C -0.200 176.851 177.300 -0.415 0.000 1.276 646 P CA -0.703 61.840 63.100 -0.927 0.000 0.801 646 P CB 0.997 32.293 31.700 -0.673 0.000 1.127 647 L N 1.661 122.741 121.223 -0.240 0.000 2.506 647 L HA 0.098 4.438 4.340 0.001 0.000 0.281 647 L C -1.538 175.269 176.870 -0.104 0.000 1.228 647 L CA -0.684 54.080 54.840 -0.128 0.000 0.850 647 L CB -0.886 41.144 42.059 -0.048 0.000 1.110 647 L HN 0.356 nan 8.230 nan 0.000 0.496 648 P HA 0.102 nan 4.420 nan 0.000 0.276 648 P C -1.262 176.020 177.300 -0.030 0.000 1.230 648 P CA -0.568 62.499 63.100 -0.054 0.000 0.776 648 P CB 0.688 32.369 31.700 -0.031 0.000 0.888 649 D N 0.940 121.318 120.400 -0.037 0.000 2.447 649 D HA 0.025 4.666 4.640 0.001 0.000 0.265 649 D C 1.097 177.378 176.300 -0.032 0.000 1.250 649 D CA -0.358 53.626 54.000 -0.027 0.000 1.046 649 D CB 0.337 41.121 40.800 -0.026 0.000 1.095 649 D HN 0.119 nan 8.370 nan 0.000 0.555 650 E N -0.087 120.092 120.200 -0.034 0.000 2.119 650 E HA -0.307 4.044 4.350 0.001 0.000 0.221 650 E C 1.805 178.378 176.600 -0.045 0.000 1.062 650 E CA 2.278 58.651 56.400 -0.045 0.000 0.894 650 E CB -0.283 29.393 29.700 -0.040 0.000 0.785 650 E HN 0.504 nan 8.360 nan 0.000 0.472 651 K N 0.056 120.434 120.400 -0.037 0.000 2.025 651 K HA -0.015 4.305 4.320 0.001 0.000 0.207 651 K C 2.444 179.023 176.600 -0.035 0.000 1.049 651 K CA 1.369 57.635 56.287 -0.034 0.000 0.933 651 K CB -0.242 32.239 32.500 -0.030 0.000 0.714 651 K HN -0.037 nan 8.250 nan 0.000 0.438 652 S N 1.183 116.861 115.700 -0.036 0.000 2.374 652 S HA -0.161 4.310 4.470 0.001 0.000 0.227 652 S C 1.871 176.453 174.600 -0.031 0.000 1.037 652 S CA 1.307 59.485 58.200 -0.036 0.000 1.024 652 S CB -0.245 62.929 63.200 -0.044 0.000 0.861 652 S HN 0.273 nan 8.310 nan 0.000 0.456 653 R N 0.486 120.967 120.500 -0.032 0.000 2.105 653 R HA -0.095 4.246 4.340 0.001 0.000 0.239 653 R C 2.223 178.503 176.300 -0.033 0.000 1.135 653 R CA 1.414 57.496 56.100 -0.029 0.000 0.967 653 R CB -0.800 29.472 30.300 -0.047 0.000 0.861 653 R HN 0.293 nan 8.270 nan 0.000 0.442 654 V N 1.130 121.020 119.914 -0.040 0.000 2.233 654 V HA -0.295 3.825 4.120 0.001 0.000 0.247 654 V C 2.547 178.627 176.094 -0.023 0.000 1.050 654 V CA 2.061 64.340 62.300 -0.036 0.000 1.010 654 V CB -0.962 30.840 31.823 -0.035 0.000 0.637 654 V HN 0.425 nan 8.190 nan 0.000 0.444 655 A N -0.033 122.775 122.820 -0.020 0.000 1.892 655 A HA -0.249 4.072 4.320 0.001 0.000 0.218 655 A C 2.201 179.783 177.584 -0.004 0.000 1.188 655 A CA 2.370 54.400 52.037 -0.012 0.000 0.631 655 A CB -0.711 18.279 19.000 -0.016 0.000 0.822 655 A HN 0.533 nan 8.150 nan 0.000 0.447 656 I N -0.690 119.877 120.570 -0.005 0.000 2.286 656 I HA -0.260 3.910 4.170 0.001 0.000 0.248 656 I C 2.382 178.510 176.117 0.018 0.000 1.115 656 I CA 1.081 62.384 61.300 0.005 0.000 1.392 656 I CB -0.279 37.725 38.000 0.006 0.000 1.065 656 I HN 0.318 nan 8.210 nan 0.000 0.418 657 L N 0.278 121.510 121.223 0.014 0.000 2.072 657 L HA -0.180 4.160 4.340 0.001 0.000 0.205 657 L C 2.611 179.499 176.870 0.030 0.000 1.079 657 L CA 1.340 56.197 54.840 0.030 0.000 0.752 657 L CB -0.458 41.602 42.059 0.002 0.000 0.906 657 L HN 0.138 nan 8.230 nan 0.000 0.436 658 K N 0.120 120.527 120.400 0.012 0.000 2.002 658 K HA -0.174 4.147 4.320 0.001 0.000 0.209 658 K C 2.224 178.837 176.600 0.021 0.000 1.048 658 K CA 1.488 57.783 56.287 0.013 0.000 0.930 658 K CB -0.390 32.112 32.500 0.003 0.000 0.714 658 K HN 0.267 nan 8.250 nan 0.000 0.438 659 A N 2.015 124.846 122.820 0.018 0.000 1.917 659 A HA -0.228 4.093 4.320 0.001 0.000 0.219 659 A C 1.840 179.437 177.584 0.021 0.000 1.182 659 A CA 2.014 54.061 52.037 0.018 0.000 0.633 659 A CB -0.593 18.416 19.000 0.015 0.000 0.819 659 A HN 0.268 nan 8.150 nan 0.000 0.448 660 N N -0.938 117.780 118.700 0.030 0.000 2.457 660 N HA 0.082 4.823 4.740 0.001 0.000 0.180 660 N C 1.081 176.619 175.510 0.047 0.000 1.050 660 N CA 0.714 53.786 53.050 0.036 0.000 0.906 660 N CB -0.069 38.449 38.487 0.052 0.000 0.968 660 N HN 0.502 nan 8.380 nan 0.000 0.445 661 L N -1.010 120.246 121.223 0.054 0.000 2.766 661 L HA 0.280 4.621 4.340 0.001 0.000 0.242 661 L C 1.740 178.637 176.870 0.044 0.000 1.136 661 L CA -0.122 54.758 54.840 0.066 0.000 0.933 661 L CB 0.250 42.374 42.059 0.108 0.000 1.241 661 L HN -0.047 nan 8.230 nan 0.000 0.522 662 R N 1.254 121.772 120.500 0.030 0.000 2.159 662 R HA -0.198 4.143 4.340 0.001 0.000 0.252 662 R C 0.776 177.087 176.300 0.017 0.000 1.144 662 R CA 1.576 57.688 56.100 0.020 0.000 0.961 662 R CB -0.099 30.209 30.300 0.014 0.000 0.877 662 R HN 0.255 nan 8.270 nan 0.000 0.444 663 K N 0.278 120.686 120.400 0.014 0.000 3.101 663 K HA 0.207 4.528 4.320 0.001 0.000 0.229 663 K C -0.806 175.801 176.600 0.012 0.000 1.232 663 K CA -0.127 56.165 56.287 0.009 0.000 1.210 663 K CB 1.243 33.743 32.500 -0.000 0.000 1.284 663 K HN -0.028 nan 8.250 nan 0.000 0.448 664 S N 1.352 117.065 115.700 0.023 0.000 2.546 664 S HA 0.368 4.839 4.470 0.001 0.000 0.274 664 S C -2.743 171.880 174.600 0.038 0.000 1.121 664 S CA -1.248 56.969 58.200 0.029 0.000 0.887 664 S CB 1.935 65.160 63.200 0.042 0.000 1.094 664 S HN 0.080 nan 8.310 nan 0.000 0.474 665 P HA 0.199 nan 4.420 nan 0.000 0.238 665 P C -0.409 176.934 177.300 0.071 0.000 1.794 665 P CA -0.432 62.694 63.100 0.043 0.000 1.088 665 P CB -0.517 31.202 31.700 0.031 0.000 1.923 666 V N 0.099 120.063 119.914 0.084 0.000 2.470 666 V HA 0.543 4.663 4.120 0.001 0.000 0.276 666 V C 0.706 176.856 176.094 0.094 0.000 1.040 666 V CA -1.462 60.911 62.300 0.122 0.000 1.008 666 V CB -0.197 31.690 31.823 0.108 0.000 0.990 666 V HN 0.474 nan 8.190 nan 0.000 0.477 667 A N 4.442 127.333 122.820 0.119 0.000 2.561 667 A HA 0.199 4.520 4.320 0.001 0.000 0.234 667 A C 1.322 178.934 177.584 0.048 0.000 1.055 667 A CA 0.271 52.357 52.037 0.082 0.000 0.756 667 A CB -0.064 18.996 19.000 0.099 0.000 0.986 667 A HN 1.011 nan 8.150 nan 0.000 0.505 668 K N 1.078 121.494 120.400 0.027 0.000 2.057 668 K HA -0.179 4.142 4.320 0.001 0.000 0.207 668 K C 1.426 178.022 176.600 -0.006 0.000 1.049 668 K CA 1.708 58.000 56.287 0.009 0.000 0.931 668 K CB -0.170 32.333 32.500 0.005 0.000 0.714 668 K HN 0.914 nan 8.250 nan 0.000 0.440 669 D N 1.389 121.785 120.400 -0.007 0.000 2.144 669 D HA -0.121 4.520 4.640 0.001 0.000 0.199 669 D C 0.608 176.881 176.300 -0.045 0.000 0.984 669 D CA 0.580 54.564 54.000 -0.026 0.000 0.834 669 D CB -0.704 40.081 40.800 -0.024 0.000 0.955 669 D HN -0.095 nan 8.370 nan 0.000 0.465 670 V N 2.163 122.054 119.914 -0.038 0.000 2.555 670 V HA -0.103 4.018 4.120 0.001 0.000 0.299 670 V C 0.251 176.264 176.094 -0.135 0.000 1.012 670 V CA 0.519 62.763 62.300 -0.095 0.000 1.180 670 V CB 0.000 31.762 31.823 -0.103 0.000 0.887 670 V HN 0.185 nan 8.190 nan 0.000 0.476 671 D N 5.042 125.359 120.400 -0.139 0.000 2.412 671 D HA 0.298 4.939 4.640 0.001 0.000 0.224 671 D C 0.706 176.960 176.300 -0.078 0.000 1.093 671 D CA -0.271 53.675 54.000 -0.089 0.000 0.850 671 D CB 1.212 41.968 40.800 -0.073 0.000 1.046 671 D HN 0.393 nan 8.370 nan 0.000 0.507 672 L N 2.714 123.874 121.223 -0.104 0.000 2.162 672 L HA -0.017 4.324 4.340 0.001 0.000 0.205 672 L C 1.793 178.635 176.870 -0.047 0.000 1.086 672 L CA 0.492 55.264 54.840 -0.114 0.000 0.778 672 L CB -0.130 41.857 42.059 -0.120 0.000 0.928 672 L HN 0.301 nan 8.230 nan 0.000 0.446 673 E N 0.117 120.308 120.200 -0.015 0.000 2.219 673 E HA -0.252 4.099 4.350 0.001 0.000 0.198 673 E C 1.737 178.350 176.600 0.021 0.000 0.998 673 E CA 1.359 57.757 56.400 -0.003 0.000 0.818 673 E CB -0.296 29.410 29.700 0.010 0.000 0.741 673 E HN 0.404 nan 8.360 nan 0.000 0.477 674 F N 0.030 119.923 119.950 -0.095 0.000 2.147 674 F HA 0.047 4.575 4.527 0.002 0.000 0.291 674 F C 1.867 177.602 175.800 -0.109 0.000 1.093 674 F CA 0.750 58.696 58.000 -0.091 0.000 1.263 674 F CB -0.207 38.742 39.000 -0.085 0.000 1.036 674 F HN -0.053 nan 8.300 nan 0.000 0.481 675 L N 0.210 121.423 121.223 -0.016 0.000 2.051 675 L HA -0.313 4.028 4.340 0.001 0.000 0.214 675 L C 2.669 179.390 176.870 -0.247 0.000 1.076 675 L CA 1.479 56.232 54.840 -0.145 0.000 0.758 675 L CB -0.891 41.103 42.059 -0.108 0.000 0.890 675 L HN 0.337 nan 8.230 nan 0.000 0.433 676 A N -0.689 122.019 122.820 -0.186 0.000 1.933 676 A HA -0.204 4.117 4.320 0.001 0.000 0.218 676 A C 2.177 179.625 177.584 -0.226 0.000 1.175 676 A CA 1.460 53.390 52.037 -0.178 0.000 0.628 676 A CB -0.276 18.659 19.000 -0.109 0.000 0.814 676 A HN 0.230 nan 8.150 nan 0.000 0.444 677 K N -0.850 119.381 120.400 -0.283 0.000 2.211 677 K HA 0.050 4.371 4.320 0.001 0.000 0.203 677 K C 1.532 177.905 176.600 -0.379 0.000 1.050 677 K CA 0.746 56.848 56.287 -0.308 0.000 0.945 677 K CB -0.348 31.951 32.500 -0.334 0.000 0.732 677 K HN 0.385 nan 8.250 nan 0.000 0.451 678 M N 0.953 120.257 119.600 -0.493 0.000 2.619 678 M HA -0.018 4.463 4.480 0.001 0.000 0.251 678 M C 0.256 176.308 176.300 -0.414 0.000 1.106 678 M CA 0.607 55.638 55.300 -0.448 0.000 1.086 678 M CB -0.779 31.546 32.600 -0.458 0.000 1.465 678 M HN 0.005 nan 8.290 nan 0.000 0.506 679 T N -2.318 111.966 114.554 -0.449 0.000 2.861 679 T HA 0.567 4.918 4.350 0.001 0.000 0.287 679 T C 0.441 175.028 174.700 -0.188 0.000 1.003 679 T CA -0.850 60.847 62.100 -0.672 0.000 0.977 679 T CB 2.553 70.810 68.868 -1.018 0.000 0.996 679 T HN -0.018 nan 8.240 nan 0.000 0.448 680 N N 1.959 120.747 118.700 0.147 0.000 3.327 680 N HA 0.241 4.981 4.740 0.001 0.000 0.196 680 N C 1.997 177.657 175.510 0.251 0.000 1.296 680 N CA 0.519 53.674 53.050 0.175 0.000 1.122 680 N CB -0.416 38.127 38.487 0.095 0.000 1.279 680 N HN 0.824 nan 8.380 nan 0.000 0.559 681 G N 0.797 109.725 108.800 0.213 0.000 2.842 681 G HA2 -0.085 3.876 3.960 0.001 0.000 0.203 681 G HA3 -0.085 3.876 3.960 0.001 0.000 0.203 681 G C -0.208 174.728 174.900 0.061 0.000 1.172 681 G CA 0.090 45.251 45.100 0.101 0.000 0.843 681 G HN 0.105 nan 8.290 nan 0.000 0.516 682 F N 1.997 121.942 119.950 -0.008 0.000 2.471 682 F HA 0.318 4.846 4.527 0.002 0.000 0.365 682 F C 1.271 177.059 175.800 -0.020 0.000 1.095 682 F CA -0.709 57.287 58.000 -0.007 0.000 1.174 682 F CB 0.983 39.979 39.000 -0.007 0.000 1.105 682 F HN 0.071 nan 8.300 nan 0.000 0.535 683 S N 1.972 117.704 115.700 0.053 0.000 2.672 683 S HA 0.488 4.959 4.470 0.001 0.000 0.276 683 S C 1.366 175.999 174.600 0.054 0.000 1.207 683 S CA -0.385 57.827 58.200 0.019 0.000 1.002 683 S CB 1.448 64.628 63.200 -0.034 0.000 0.998 683 S HN 0.769 nan 8.310 nan 0.000 0.542 684 G N 1.130 109.941 108.800 0.019 0.000 2.513 684 G HA2 -0.185 3.775 3.960 0.001 0.000 0.219 684 G HA3 -0.185 3.775 3.960 0.001 0.000 0.219 684 G C 1.599 176.523 174.900 0.040 0.000 1.160 684 G CA 1.178 46.293 45.100 0.026 0.000 0.767 684 G HN 1.216 nan 8.290 nan 0.000 0.571 685 A N 1.284 124.115 122.820 0.019 0.000 1.884 685 A HA -0.187 4.134 4.320 0.001 0.000 0.219 685 A C 2.108 179.714 177.584 0.038 0.000 1.197 685 A CA 2.350 54.399 52.037 0.019 0.000 0.637 685 A CB -0.707 18.296 19.000 0.004 0.000 0.827 685 A HN 0.346 nan 8.150 nan 0.000 0.450 686 D N -0.212 120.206 120.400 0.029 0.000 2.158 686 D HA -0.145 4.495 4.640 0.001 0.000 0.197 686 D C 1.892 178.324 176.300 0.221 0.000 0.995 686 D CA 1.293 55.319 54.000 0.043 0.000 0.846 686 D CB -0.315 40.394 40.800 -0.152 0.000 0.941 686 D HN 0.509 nan 8.370 nan 0.000 0.456 687 L N 0.354 121.715 121.223 0.231 0.000 2.095 687 L HA -0.078 4.263 4.340 0.001 0.000 0.204 687 L C 2.550 179.514 176.870 0.157 0.000 1.080 687 L CA 0.933 55.909 54.840 0.227 0.000 0.759 687 L CB -0.508 41.645 42.059 0.157 0.000 0.914 687 L HN -0.046 nan 8.230 nan 0.000 0.439 688 T N -0.850 113.768 114.554 0.107 0.000 2.720 688 T HA -0.246 4.105 4.350 0.001 0.000 0.268 688 T C 1.739 176.481 174.700 0.071 0.000 1.037 688 T CA 1.679 63.824 62.100 0.075 0.000 1.144 688 T CB -0.174 68.722 68.868 0.045 0.000 0.864 688 T HN 0.224 nan 8.240 nan 0.000 0.444 689 E N 1.169 121.414 120.200 0.076 0.000 2.097 689 E HA -0.128 4.223 4.350 0.001 0.000 0.196 689 E C 1.912 178.560 176.600 0.079 0.000 1.000 689 E CA 1.225 57.663 56.400 0.063 0.000 0.804 689 E CB -0.644 29.092 29.700 0.060 0.000 0.740 689 E HN 0.577 nan 8.360 nan 0.000 0.454 690 I N -0.130 120.524 120.570 0.140 0.000 2.076 690 I HA -0.421 3.749 4.170 0.001 0.000 0.237 690 I C 2.524 178.683 176.117 0.070 0.000 1.059 690 I CA 1.437 62.830 61.300 0.155 0.000 1.317 690 I CB -0.607 37.537 38.000 0.239 0.000 1.037 690 I HN 0.243 nan 8.210 nan 0.000 0.398 691 C N 0.226 119.589 119.300 0.105 0.000 2.363 691 C HA -0.267 4.193 4.460 0.001 0.000 0.274 691 C C 2.828 177.761 174.990 -0.095 0.000 1.183 691 C CA 1.123 60.149 59.018 0.014 0.000 1.771 691 C CB -1.451 26.349 27.740 0.100 0.000 2.059 691 C HN 0.537 nan 8.230 nan 0.000 0.455 692 Q N 0.068 119.844 119.800 -0.041 0.000 2.077 692 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 692 Q C 2.498 178.434 176.000 -0.107 0.000 0.989 692 Q CA 1.775 57.538 55.803 -0.067 0.000 0.853 692 Q CB -0.218 28.497 28.738 -0.038 0.000 0.907 692 Q HN 0.693 nan 8.270 nan 0.000 0.418 693 R N -0.085 120.357 120.500 -0.096 0.000 2.096 693 R HA -0.089 4.252 4.340 0.001 0.000 0.235 693 R C 2.270 178.467 176.300 -0.172 0.000 1.127 693 R CA 1.054 57.081 56.100 -0.122 0.000 0.968 693 R CB -0.403 29.847 30.300 -0.083 0.000 0.861 693 R HN 0.191 nan 8.270 nan 0.000 0.440 694 A N 1.200 123.870 122.820 -0.250 0.000 1.877 694 A HA -0.178 4.142 4.320 0.001 0.000 0.216 694 A C 2.453 179.809 177.584 -0.382 0.000 1.186 694 A CA 1.446 53.238 52.037 -0.409 0.000 0.620 694 A CB -0.947 17.483 19.000 -0.951 0.000 0.822 694 A HN 0.436 nan 8.150 nan 0.000 0.443 695 C N -0.629 118.487 119.300 -0.308 0.000 2.388 695 C HA -0.149 4.312 4.460 0.001 0.000 0.277 695 C C 2.692 177.546 174.990 -0.227 0.000 1.210 695 C CA 1.514 60.388 59.018 -0.239 0.000 1.743 695 C CB -1.181 26.467 27.740 -0.153 0.000 2.047 695 C HN 0.637 nan 8.230 nan 0.000 0.458 696 K N 0.109 120.401 120.400 -0.179 0.000 2.173 696 K HA -0.174 4.147 4.320 0.001 0.000 0.207 696 K C 1.790 178.288 176.600 -0.170 0.000 1.046 696 K CA 1.250 57.447 56.287 -0.150 0.000 0.929 696 K CB -0.276 32.147 32.500 -0.129 0.000 0.720 696 K HN 0.537 nan 8.250 nan 0.000 0.453 697 L N -0.284 120.808 121.223 -0.217 0.000 2.072 697 L HA -0.125 4.216 4.340 0.001 0.000 0.205 697 L C 2.519 179.166 176.870 -0.371 0.000 1.079 697 L CA 0.929 55.644 54.840 -0.208 0.000 0.752 697 L CB -0.455 41.534 42.059 -0.118 0.000 0.906 697 L HN 0.195 nan 8.230 nan 0.000 0.436 698 A N 0.489 122.902 122.820 -0.678 0.000 1.877 698 A HA -0.194 4.127 4.320 0.001 0.000 0.216 698 A C 2.173 179.602 177.584 -0.258 0.000 1.186 698 A CA 1.529 53.156 52.037 -0.683 0.000 0.620 698 A CB -0.683 17.965 19.000 -0.586 0.000 0.822 698 A HN 0.319 nan 8.150 nan 0.000 0.443 699 I N -0.693 119.760 120.570 -0.194 0.000 2.099 699 I HA -0.303 3.868 4.170 0.001 0.000 0.239 699 I C 2.730 178.799 176.117 -0.081 0.000 1.066 699 I CA 1.954 63.188 61.300 -0.110 0.000 1.324 699 I CB -0.374 37.569 38.000 -0.096 0.000 1.037 699 I HN 0.391 nan 8.210 nan 0.000 0.401 700 R N 0.848 121.297 120.500 -0.085 0.000 2.127 700 R HA -0.206 4.134 4.340 0.001 0.000 0.238 700 R C 2.105 178.388 176.300 -0.028 0.000 1.134 700 R CA 1.520 57.589 56.100 -0.052 0.000 0.975 700 R CB -0.198 30.070 30.300 -0.053 0.000 0.865 700 R HN 0.375 nan 8.270 nan 0.000 0.447 701 E N 0.110 120.292 120.200 -0.029 0.000 2.158 701 E HA -0.105 4.246 4.350 0.001 0.000 0.191 701 E C 1.751 178.366 176.600 0.026 0.000 0.982 701 E CA 1.042 57.463 56.400 0.034 0.000 0.823 701 E CB 0.099 29.885 29.700 0.143 0.000 0.766 701 E HN 0.330 nan 8.360 nan 0.000 0.468 702 S N 0.771 116.467 115.700 -0.006 0.000 2.325 702 S HA -0.083 4.387 4.470 0.001 0.000 0.213 702 S C 2.159 176.757 174.600 -0.004 0.000 1.031 702 S CA 0.904 59.102 58.200 -0.002 0.000 0.984 702 S CB -0.441 62.748 63.200 -0.018 0.000 0.939 702 S HN 0.228 nan 8.310 nan 0.000 0.438 703 I N 1.807 122.368 120.570 -0.014 0.000 2.367 703 I HA -0.248 3.922 4.170 0.001 0.000 0.256 703 I C 2.724 178.838 176.117 -0.005 0.000 1.132 703 I CA 1.882 63.175 61.300 -0.012 0.000 1.397 703 I CB -0.512 37.478 38.000 -0.018 0.000 1.074 703 I HN 0.571 nan 8.210 nan 0.000 0.435 704 E N 0.937 121.136 120.200 -0.002 0.000 2.023 704 E HA -0.269 4.082 4.350 0.001 0.000 0.196 704 E C 2.351 178.955 176.600 0.007 0.000 1.003 704 E CA 2.060 58.462 56.400 0.004 0.000 0.809 704 E CB -0.014 29.692 29.700 0.011 0.000 0.755 704 E HN 0.553 nan 8.360 nan 0.000 0.449 705 S N 0.395 116.101 115.700 0.010 0.000 2.370 705 S HA -0.250 4.221 4.470 0.001 0.000 0.226 705 S C 1.742 176.346 174.600 0.007 0.000 1.033 705 S CA 1.571 59.778 58.200 0.011 0.000 1.011 705 S CB -0.488 62.721 63.200 0.015 0.000 0.852 705 S HN 0.342 nan 8.310 nan 0.000 0.457 706 E N 1.348 121.551 120.200 0.004 0.000 2.007 706 E HA -0.015 4.336 4.350 0.001 0.000 0.194 706 E C 0.986 177.587 176.600 0.002 0.000 0.999 706 E CA 0.960 57.361 56.400 0.002 0.000 0.811 706 E CB -0.360 29.340 29.700 0.000 0.000 0.762 706 E HN 0.475 nan 8.360 nan 0.000 0.450 729 P HA 0.785 nan 4.420 nan 0.000 0.270 729 P C -1.020 176.298 177.300 0.031 0.000 1.551 729 P CA 0.332 63.446 63.100 0.022 0.000 1.049 729 P CB 1.088 32.791 31.700 0.005 0.000 1.397 730 E N 2.383 122.616 120.200 0.055 0.000 2.287 730 E HA 0.283 4.634 4.350 0.001 0.000 0.274 730 E C -0.646 176.022 176.600 0.115 0.000 0.896 730 E CA -0.578 55.863 56.400 0.068 0.000 0.788 730 E CB 1.370 31.109 29.700 0.065 0.000 1.244 730 E HN 0.259 nan 8.360 nan 0.000 0.408 731 I N 4.234 124.867 120.570 0.105 0.000 2.578 731 I HA 0.100 4.270 4.170 0.001 0.000 0.286 731 I C 0.148 176.435 176.117 0.282 0.000 1.126 731 I CA 0.474 61.861 61.300 0.146 0.000 1.380 731 I CB -0.499 37.511 38.000 0.015 0.000 1.408 731 I HN 0.610 nan 8.210 nan 0.000 0.532 732 R N 5.789 126.529 120.500 0.401 0.000 2.923 732 R HA 0.518 4.859 4.340 0.001 0.000 0.252 732 R C 1.066 177.510 176.300 0.239 0.000 1.130 732 R CA -0.839 55.410 56.100 0.248 0.000 1.043 732 R CB 1.047 31.404 30.300 0.095 0.000 1.205 732 R HN 0.509 nan 8.270 nan 0.000 0.495 733 R N 0.602 121.190 120.500 0.147 0.000 2.168 733 R HA -0.271 4.070 4.340 0.001 0.000 0.242 733 R C 1.239 177.616 176.300 0.129 0.000 1.123 733 R CA 2.923 59.101 56.100 0.130 0.000 0.928 733 R CB -0.781 29.535 30.300 0.026 0.000 0.873 733 R HN 0.919 nan 8.270 nan 0.000 0.434 734 D N -1.358 119.034 120.400 -0.013 0.000 2.309 734 D HA -0.185 4.455 4.640 0.001 0.000 0.212 734 D C 1.528 177.827 176.300 -0.002 0.000 0.968 734 D CA 1.519 55.496 54.000 -0.039 0.000 0.882 734 D CB -0.577 40.148 40.800 -0.126 0.000 0.918 734 D HN 0.621 nan 8.370 nan 0.000 0.503 735 H N -0.581 118.532 119.070 0.073 0.000 2.333 735 H HA 0.022 4.578 4.556 0.001 0.000 0.302 735 H C 1.754 177.070 175.328 -0.019 0.000 1.075 735 H CA 0.997 57.041 56.048 -0.007 0.000 1.348 735 H CB -0.173 29.536 29.762 -0.088 0.000 1.393 735 H HN 0.018 nan 8.280 nan 0.000 0.509 736 F N 1.558 121.612 119.950 0.173 0.000 2.126 736 F HA -0.187 4.341 4.527 0.001 0.000 0.299 736 F C 2.338 178.204 175.800 0.110 0.000 1.096 736 F CA 1.414 59.486 58.000 0.120 0.000 1.255 736 F CB -0.230 38.826 39.000 0.093 0.000 0.997 736 F HN 0.221 nan 8.300 nan 0.000 0.479 737 E N -0.287 120.084 120.200 0.284 0.000 2.049 737 E HA -0.263 4.087 4.350 0.001 0.000 0.198 737 E C 2.178 178.880 176.600 0.169 0.000 1.007 737 E CA 1.445 57.956 56.400 0.184 0.000 0.809 737 E CB -0.394 29.375 29.700 0.115 0.000 0.749 737 E HN 0.391 nan 8.360 nan 0.000 0.450 738 E N 0.223 120.519 120.200 0.160 0.000 2.204 738 E HA -0.120 4.231 4.350 0.001 0.000 0.194 738 E C 1.931 178.679 176.600 0.248 0.000 0.989 738 E CA 0.666 57.175 56.400 0.181 0.000 0.824 738 E CB 0.067 29.864 29.700 0.161 0.000 0.756 738 E HN 0.197 nan 8.360 nan 0.000 0.477 739 A N 0.647 123.585 122.820 0.197 0.000 1.969 739 A HA -0.118 4.203 4.320 0.001 0.000 0.218 739 A C 2.035 179.783 177.584 0.272 0.000 1.169 739 A CA 0.857 53.009 52.037 0.191 0.000 0.635 739 A CB -0.242 18.794 19.000 0.059 0.000 0.810 739 A HN 0.165 nan 8.150 nan 0.000 0.445 740 M N -0.342 119.402 119.600 0.240 0.000 2.374 740 M HA -0.010 4.471 4.480 0.001 0.000 0.264 740 M C 1.657 178.061 176.300 0.174 0.000 1.067 740 M CA 0.851 56.276 55.300 0.209 0.000 1.103 740 M CB -1.040 31.663 32.600 0.171 0.000 1.402 740 M HN 0.301 nan 8.290 nan 0.000 0.444 741 R N -0.678 119.918 120.500 0.161 0.000 2.341 741 R HA -0.064 4.277 4.340 0.001 0.000 0.213 741 R C 0.211 176.339 176.300 -0.287 0.000 1.082 741 R CA 0.803 56.869 56.100 -0.057 0.000 1.017 741 R CB -0.311 29.915 30.300 -0.124 0.000 0.860 741 R HN 0.321 nan 8.270 nan 0.000 0.473 742 F N -0.680 119.317 119.950 0.080 0.000 2.810 742 F HA 0.372 4.900 4.527 0.001 0.000 0.353 742 F C 0.349 176.207 175.800 0.097 0.000 1.227 742 F CA -0.782 57.261 58.000 0.072 0.000 1.210 742 F CB 0.351 39.382 39.000 0.051 0.000 1.039 742 F HN -0.217 nan 8.300 nan 0.000 0.509 743 A N 1.336 124.320 122.820 0.275 0.000 2.362 743 A HA 0.673 4.994 4.320 0.001 0.000 0.276 743 A C 0.482 178.196 177.584 0.216 0.000 1.153 743 A CA -0.332 51.904 52.037 0.332 0.000 0.813 743 A CB 0.578 19.874 19.000 0.492 0.000 1.081 743 A HN 0.247 nan 8.150 nan 0.000 0.507 744 R N 1.070 121.592 120.500 0.037 0.000 2.810 744 R HA 0.582 4.923 4.340 0.001 0.000 0.245 744 R C -0.633 175.345 176.300 -0.537 0.000 1.168 744 R CA -0.691 55.333 56.100 -0.127 0.000 1.096 744 R CB 1.277 31.532 30.300 -0.074 0.000 1.259 744 R HN 0.815 nan 8.270 nan 0.000 0.518 745 R N -0.194 120.049 120.500 -0.430 0.000 2.451 745 R HA 0.171 4.512 4.340 0.001 0.000 0.307 745 R C 1.103 177.246 176.300 -0.262 0.000 0.965 745 R CA -0.237 55.533 56.100 -0.549 0.000 0.865 745 R CB 1.787 31.863 30.300 -0.373 0.000 1.174 745 R HN 0.782 nan 8.270 nan 0.000 0.455 746 S N 1.127 116.691 115.700 -0.226 0.000 2.383 746 S HA -0.046 4.424 4.470 0.001 0.000 0.227 746 S C 0.974 175.544 174.600 -0.050 0.000 1.026 746 S CA 0.343 58.482 58.200 -0.102 0.000 0.981 746 S CB 0.005 63.163 63.200 -0.069 0.000 0.818 746 S HN 0.278 nan 8.310 nan 0.000 0.472 747 V N 3.245 123.129 119.914 -0.051 0.000 2.407 747 V HA 0.584 4.705 4.120 0.001 0.000 0.278 747 V C 0.456 176.557 176.094 0.012 0.000 1.037 747 V CA -0.649 61.660 62.300 0.015 0.000 0.900 747 V CB 0.937 32.779 31.823 0.032 0.000 0.983 747 V HN 0.544 nan 8.190 nan 0.000 0.459 748 S N 1.648 117.370 115.700 0.037 0.000 2.610 748 S HA 0.226 4.696 4.470 0.001 0.000 0.273 748 S C 0.866 175.494 174.600 0.047 0.000 1.274 748 S CA -0.137 58.081 58.200 0.030 0.000 1.023 748 S CB 1.280 64.495 63.200 0.024 0.000 0.962 748 S HN 0.811 nan 8.310 nan 0.000 0.523 749 D N 2.696 123.117 120.400 0.035 0.000 2.170 749 D HA -0.289 4.351 4.640 0.001 0.000 0.193 749 D C 1.464 177.779 176.300 0.026 0.000 1.004 749 D CA 1.972 55.993 54.000 0.035 0.000 0.860 749 D CB -0.717 40.098 40.800 0.025 0.000 0.931 749 D HN 0.633 nan 8.370 nan 0.000 0.448 750 N N 1.170 119.878 118.700 0.014 0.000 2.018 750 N HA -0.166 4.574 4.740 0.001 0.000 0.196 750 N C 1.301 176.798 175.510 -0.022 0.000 1.043 750 N CA 1.673 54.718 53.050 -0.009 0.000 0.856 750 N CB -0.483 37.999 38.487 -0.009 0.000 1.042 750 N HN 0.305 nan 8.380 nan 0.000 0.423 751 D N 1.412 121.823 120.400 0.019 0.000 2.106 751 D HA -0.117 4.523 4.640 0.001 0.000 0.191 751 D C 2.257 178.634 176.300 0.129 0.000 0.997 751 D CA 0.758 54.786 54.000 0.047 0.000 0.834 751 D CB -0.518 40.384 40.800 0.170 0.000 0.956 751 D HN 0.314 nan 8.370 nan 0.000 0.448 752 I N 0.970 121.652 120.570 0.187 0.000 2.118 752 I HA -0.308 3.863 4.170 0.001 0.000 0.241 752 I C 2.699 178.892 176.117 0.125 0.000 1.070 752 I CA 1.308 62.748 61.300 0.232 0.000 1.327 752 I CB -0.309 37.770 38.000 0.132 0.000 1.034 752 I HN -0.084 nan 8.210 nan 0.000 0.405 753 R N 0.918 121.427 120.500 0.016 0.000 2.112 753 R HA -0.256 4.085 4.340 0.001 0.000 0.242 753 R C 2.370 178.553 176.300 -0.195 0.000 1.137 753 R CA 1.996 58.059 56.100 -0.060 0.000 0.944 753 R CB -0.456 29.806 30.300 -0.063 0.000 0.857 753 R HN 0.362 nan 8.270 nan 0.000 0.435 754 K N -0.505 119.701 120.400 -0.322 0.000 2.074 754 K HA -0.215 4.106 4.320 0.001 0.000 0.209 754 K C 2.015 177.899 176.600 -1.193 0.000 1.048 754 K CA 1.897 57.725 56.287 -0.766 0.000 0.926 754 K CB -0.263 31.783 32.500 -0.757 0.000 0.713 754 K HN 0.267 nan 8.250 nan 0.000 0.444 755 Y N 1.365 121.370 120.300 -0.491 0.000 2.224 755 Y HA -0.178 4.373 4.550 0.002 0.000 0.289 755 Y C 2.297 178.060 175.900 -0.229 0.000 1.146 755 Y CA 0.893 58.860 58.100 -0.222 0.000 1.182 755 Y CB 0.004 38.585 38.460 0.202 0.000 0.983 755 Y HN 0.074 nan 8.280 nan 0.000 0.524 756 E N -0.122 120.033 120.200 -0.075 0.000 2.106 756 E HA -0.171 4.180 4.350 0.001 0.000 0.192 756 E C 2.118 178.646 176.600 -0.121 0.000 0.984 756 E CA 1.204 57.551 56.400 -0.090 0.000 0.806 756 E CB -0.450 29.229 29.700 -0.035 0.000 0.750 756 E HN 0.543 nan 8.360 nan 0.000 0.458 757 M N 0.030 119.505 119.600 -0.208 0.000 2.067 757 M HA -0.091 4.390 4.480 0.001 0.000 0.260 757 M C 2.533 178.813 176.300 -0.033 0.000 1.069 757 M CA 1.509 56.715 55.300 -0.157 0.000 1.117 757 M CB -1.451 31.010 32.600 -0.232 0.000 1.334 757 M HN 0.044 nan 8.290 nan 0.000 0.407 758 F N 1.255 121.166 119.950 -0.066 0.000 2.065 758 F HA -0.205 4.323 4.527 0.000 0.000 0.298 758 F C 2.861 178.604 175.800 -0.095 0.000 1.112 758 F CA 0.797 58.741 58.000 -0.093 0.000 1.212 758 F CB -0.836 38.118 39.000 -0.076 0.000 0.975 758 F HN 0.226 nan 8.300 nan 0.000 0.476 759 A N -0.521 122.360 122.820 0.101 0.000 2.019 759 A HA -0.236 4.085 4.320 0.001 0.000 0.219 759 A C 2.126 179.707 177.584 -0.006 0.000 1.164 759 A CA 1.643 53.674 52.037 -0.010 0.000 0.644 759 A CB -0.784 17.961 19.000 -0.425 0.000 0.805 759 A HN 0.507 nan 8.150 nan 0.000 0.449 760 Q N -0.479 119.314 119.800 -0.011 0.000 1.969 760 Q HA -0.162 4.179 4.340 0.001 0.000 0.198 760 Q C 2.439 178.445 176.000 0.011 0.000 0.978 760 Q CA 2.529 58.332 55.803 -0.001 0.000 0.830 760 Q CB -0.336 28.396 28.738 -0.010 0.000 0.896 760 Q HN 0.792 nan 8.270 nan 0.000 0.431 761 T N -0.459 114.102 114.554 0.011 0.000 2.652 761 T HA -0.170 4.181 4.350 0.001 0.000 0.267 761 T C 1.992 176.690 174.700 -0.003 0.000 1.039 761 T CA 1.514 63.617 62.100 0.005 0.000 1.153 761 T CB -0.707 68.164 68.868 0.004 0.000 0.863 761 T HN 0.282 nan 8.240 nan 0.000 0.428 762 L N 0.615 121.826 121.223 -0.020 0.000 2.127 762 L HA -0.037 4.304 4.340 0.001 0.000 0.211 762 L C 1.986 178.869 176.870 0.020 0.000 1.089 762 L CA 1.111 55.916 54.840 -0.059 0.000 0.757 762 L CB -0.461 41.456 42.059 -0.237 0.000 0.899 762 L HN 0.420 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.837 119.800 0.062 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 763 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 763 Q CB 0.000 28.816 28.738 0.131 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481