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 3cd5_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAGHLV K 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 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.308 177.300 0.014 0.000 1.155 444 P CA 0.000 63.107 63.100 0.012 0.000 0.800 444 P CB 0.000 31.703 31.700 0.005 0.000 0.726 445 N N 0.458 119.173 118.700 0.025 0.000 2.132 445 N HA -0.090 4.653 4.740 0.006 0.000 0.187 445 N C 1.190 176.665 175.510 -0.058 0.000 1.038 445 N CA 1.049 54.122 53.050 0.038 0.000 0.846 445 N CB 0.081 38.653 38.487 0.143 0.000 1.012 445 N HN 0.505 nan 8.380 nan 0.000 0.429 446 E N 0.719 120.878 120.200 -0.069 0.000 2.274 446 E HA -0.142 4.212 4.350 0.006 0.000 0.194 446 E C 1.465 178.011 176.600 -0.090 0.000 0.996 446 E CA 0.417 56.744 56.400 -0.122 0.000 0.840 446 E CB 0.019 29.674 29.700 -0.075 0.000 0.772 446 E HN 0.519 nan 8.360 nan 0.000 0.491 447 E N 0.234 120.403 120.200 -0.051 0.000 2.106 447 E HA -0.146 4.208 4.350 0.006 0.000 0.192 447 E C 1.907 178.484 176.600 -0.037 0.000 0.984 447 E CA 0.840 57.218 56.400 -0.036 0.000 0.806 447 E CB 0.096 29.786 29.700 -0.017 0.000 0.750 447 E HN 0.213 nan 8.360 nan 0.000 0.458 448 C N 0.283 119.561 119.300 -0.037 0.000 2.448 448 C HA -0.005 4.458 4.460 0.006 0.000 0.280 448 C C 2.518 177.483 174.990 -0.042 0.000 1.398 448 C CA 0.072 59.076 59.018 -0.024 0.000 1.774 448 C CB -0.837 26.898 27.740 -0.008 0.000 1.888 448 C HN 0.401 nan 8.230 nan 0.000 0.519 449 L N 0.412 121.585 121.223 -0.084 0.000 2.109 449 L HA -0.150 4.194 4.340 0.006 0.000 0.207 449 L C 2.782 179.612 176.870 -0.066 0.000 1.086 449 L CA 1.331 56.115 54.840 -0.093 0.000 0.760 449 L CB -0.508 41.454 42.059 -0.161 0.000 0.910 449 L HN 0.299 nan 8.230 nan 0.000 0.437 450 Q N -0.252 119.510 119.800 -0.062 0.000 2.170 450 Q HA -0.124 4.220 4.340 0.006 0.000 0.203 450 Q C 2.250 178.221 176.000 -0.049 0.000 0.976 450 Q CA 1.502 57.274 55.803 -0.052 0.000 0.858 450 Q CB -0.185 28.524 28.738 -0.049 0.000 0.907 450 Q HN 0.568 nan 8.270 nan 0.000 0.433 451 I N 0.184 120.729 120.570 -0.041 0.000 3.059 451 I HA -0.147 4.027 4.170 0.006 0.000 0.270 451 I C 2.088 178.186 176.117 -0.031 0.000 1.238 451 I CA 0.166 61.441 61.300 -0.042 0.000 1.478 451 I CB -0.092 37.902 38.000 -0.009 0.000 1.097 451 I HN 0.062 nan 8.210 nan 0.000 0.455 452 L N 0.585 121.794 121.223 -0.024 0.000 2.362 452 L HA -0.082 4.262 4.340 0.006 0.000 0.219 452 L C 2.194 179.051 176.870 -0.021 0.000 1.134 452 L CA 1.210 56.041 54.840 -0.015 0.000 0.807 452 L CB -0.239 41.808 42.059 -0.020 0.000 0.927 452 L HN 0.291 nan 8.230 nan 0.000 0.447 453 G N -1.298 107.482 108.800 -0.034 0.000 2.510 453 G HA2 -0.062 3.901 3.960 0.006 0.000 0.212 453 G HA3 -0.062 3.901 3.960 0.006 0.000 0.212 453 G C 0.795 175.668 174.900 -0.044 0.000 1.151 453 G CA -0.312 44.768 45.100 -0.034 0.000 0.817 453 G HN 0.269 nan 8.290 nan 0.000 0.534 459 A N -0.517 122.361 122.820 0.096 0.000 2.016 459 A HA 0.224 4.547 4.320 0.006 0.000 0.217 459 A C 1.914 179.550 177.584 0.087 0.000 1.162 459 A CA 2.052 54.132 52.037 0.071 0.000 0.662 459 A CB -0.275 18.745 19.000 0.032 0.000 0.812 459 A HN 0.444 nan 8.150 nan 0.000 0.450 460 K N -1.544 118.929 120.400 0.121 0.000 2.486 460 K HA 0.063 4.386 4.320 0.006 0.000 0.194 460 K C -0.026 176.542 176.600 -0.054 0.000 1.033 460 K CA 0.458 56.763 56.287 0.031 0.000 1.004 460 K CB -0.132 32.366 32.500 -0.003 0.000 0.798 460 K HN 0.446 nan 8.250 nan 0.000 0.495 461 F N 0.584 120.530 119.950 -0.008 0.000 2.645 461 F HA 0.240 4.771 4.527 0.006 0.000 0.300 461 F C -0.135 175.659 175.800 -0.009 0.000 1.115 461 F CA -0.051 57.944 58.000 -0.008 0.000 1.355 461 F CB 0.388 39.383 39.000 -0.009 0.000 1.026 461 F HN -0.186 nan 8.300 nan 0.000 0.536 462 L N -0.268 121.019 121.223 0.107 0.000 2.362 462 L HA 0.401 4.745 4.340 0.006 0.000 0.275 462 L C 0.509 177.390 176.870 0.018 0.000 0.998 462 L CA -0.898 53.976 54.840 0.057 0.000 0.820 462 L CB 1.878 43.967 42.059 0.049 0.000 1.270 462 L HN -0.001 nan 8.230 nan 0.000 0.415 463 S N 0.015 115.720 115.700 0.009 0.000 2.617 463 S HA 0.109 4.582 4.470 0.006 0.000 0.259 463 S C 0.517 175.117 174.600 -0.001 0.000 1.301 463 S CA -0.441 57.757 58.200 -0.003 0.000 0.984 463 S CB 0.943 64.141 63.200 -0.004 0.000 0.954 463 S HN 0.622 nan 8.310 nan 0.000 0.572 464 D N 1.044 121.442 120.400 -0.004 0.000 2.144 464 D HA 0.026 4.670 4.640 0.006 0.000 0.199 464 D C 2.118 178.415 176.300 -0.005 0.000 0.984 464 D CA 1.749 55.746 54.000 -0.005 0.000 0.834 464 D CB -0.778 40.019 40.800 -0.005 0.000 0.955 464 D HN 0.684 nan 8.370 nan 0.000 0.465 465 A N 0.518 123.336 122.820 -0.004 0.000 2.014 465 A HA -0.132 4.192 4.320 0.006 0.000 0.218 465 A C 1.979 179.565 177.584 0.002 0.000 1.163 465 A CA 1.083 53.118 52.037 -0.003 0.000 0.652 465 A CB -0.288 18.711 19.000 -0.002 0.000 0.808 465 A HN 0.170 nan 8.150 nan 0.000 0.449 466 E N -0.532 119.672 120.200 0.006 0.000 2.170 466 E HA -0.007 4.347 4.350 0.006 0.000 0.191 466 E C 1.726 178.335 176.600 0.015 0.000 0.981 466 E CA 0.673 57.081 56.400 0.013 0.000 0.830 466 E CB -0.129 29.580 29.700 0.016 0.000 0.775 466 E HN 0.673 nan 8.360 nan 0.000 0.470 467 I N 0.910 121.485 120.570 0.009 0.000 2.286 467 I HA -0.227 3.947 4.170 0.006 0.000 0.245 467 I C 2.224 178.342 176.117 0.002 0.000 1.104 467 I CA 0.937 62.240 61.300 0.006 0.000 1.397 467 I CB -0.018 37.981 38.000 -0.001 0.000 1.072 467 I HN 0.083 nan 8.210 nan 0.000 0.417 468 I N 0.145 120.713 120.570 -0.004 0.000 2.394 468 I HA -0.280 3.893 4.170 0.006 0.000 0.251 468 I C 2.612 178.726 176.117 -0.004 0.000 1.136 468 I CA 1.132 62.426 61.300 -0.010 0.000 1.425 468 I CB -0.295 37.696 38.000 -0.015 0.000 1.079 468 I HN 0.357 nan 8.210 nan 0.000 0.425 469 Q N 0.607 120.411 119.800 0.006 0.000 2.172 469 Q HA -0.182 4.161 4.340 0.006 0.000 0.200 469 Q C 2.217 178.235 176.000 0.031 0.000 0.964 469 Q CA 1.238 57.049 55.803 0.013 0.000 0.855 469 Q CB 0.138 28.888 28.738 0.021 0.000 0.918 469 Q HN 0.356 nan 8.270 nan 0.000 0.444 470 L N -0.119 121.135 121.223 0.051 0.000 2.201 470 L HA -0.126 4.218 4.340 0.006 0.000 0.212 470 L C 2.129 179.025 176.870 0.044 0.000 1.105 470 L CA 0.957 55.857 54.840 0.100 0.000 0.775 470 L CB -0.405 41.704 42.059 0.083 0.000 0.913 470 L HN 0.047 nan 8.230 nan 0.000 0.440 471 V N -1.105 118.810 119.914 0.001 0.000 2.599 471 V HA -0.136 3.987 4.120 0.006 0.000 0.245 471 V C 1.934 178.003 176.094 -0.042 0.000 1.046 471 V CA 1.371 63.655 62.300 -0.027 0.000 1.065 471 V CB -0.499 31.306 31.823 -0.031 0.000 0.703 471 V HN 0.504 nan 8.190 nan 0.000 0.464 472 N N 0.516 119.194 118.700 -0.036 0.000 2.270 472 N HA 0.031 4.775 4.740 0.006 0.000 0.181 472 N C 0.815 176.286 175.510 -0.065 0.000 1.016 472 N CA 0.747 53.772 53.050 -0.042 0.000 0.870 472 N CB -0.001 38.469 38.487 -0.030 0.000 0.979 472 N HN 0.426 nan 8.380 nan 0.000 0.431 473 A N 1.578 124.343 122.820 -0.093 0.000 2.280 473 A HA 0.197 4.521 4.320 0.006 0.000 0.320 473 A C -0.258 177.158 177.584 -0.279 0.000 1.366 473 A CA -0.523 51.408 52.037 -0.177 0.000 0.938 473 A CB 0.328 19.212 19.000 -0.193 0.000 1.157 473 A HN 0.063 nan 8.150 nan 0.000 0.536 474 K N 3.078 123.348 120.400 -0.218 0.000 2.079 474 K HA 0.035 4.359 4.320 0.006 0.000 0.255 474 K C -0.057 176.428 176.600 -0.191 0.000 1.114 474 K CA -0.043 56.150 56.287 -0.157 0.000 1.056 474 K CB -0.003 32.444 32.500 -0.088 0.000 1.176 474 K HN 0.708 nan 8.250 nan 0.000 0.353 475 H N 0.635 119.688 119.070 -0.028 0.000 2.486 475 H HA 0.164 4.724 4.556 0.007 0.000 0.287 475 H C 0.529 175.832 175.328 -0.042 0.000 1.010 475 H CA 0.448 56.479 56.048 -0.028 0.000 1.324 475 H CB 0.654 30.401 29.762 -0.025 0.000 1.446 475 H HN 0.431 nan 8.280 nan 0.000 0.537 476 I N 2.114 122.715 120.570 0.052 0.000 2.582 476 I HA 0.305 4.478 4.170 0.006 0.000 0.292 476 I C -2.362 173.693 176.117 -0.104 0.000 1.066 476 I CA -2.379 58.897 61.300 -0.039 0.000 1.053 476 I CB 2.662 40.633 38.000 -0.047 0.000 1.241 476 I HN -0.131 nan 8.210 nan 0.000 0.421 477 P HA 0.142 nan 4.420 nan 0.000 0.275 477 P C -0.029 177.108 177.300 -0.273 0.000 1.270 477 P CA -0.197 62.764 63.100 -0.233 0.000 0.791 477 P CB 0.679 32.163 31.700 -0.361 0.000 1.089 478 A N 0.010 122.734 122.820 -0.159 0.000 1.975 478 A HA -0.133 4.191 4.320 0.006 0.000 0.215 478 A C 1.989 179.532 177.584 -0.068 0.000 1.170 478 A CA 1.027 53.018 52.037 -0.077 0.000 0.656 478 A CB -1.628 17.378 19.000 0.009 0.000 0.821 478 A HN 0.692 nan 8.150 nan 0.000 0.449 479 Y N -0.653 119.649 120.300 0.004 0.000 2.616 479 Y HA 0.218 4.772 4.550 0.007 0.000 0.296 479 Y C 0.888 176.793 175.900 0.008 0.000 1.154 479 Y CA 0.559 58.663 58.100 0.007 0.000 1.325 479 Y CB -0.291 38.174 38.460 0.008 0.000 1.007 479 Y HN 0.063 nan 8.280 nan 0.000 0.542 480 K N 1.409 121.631 120.400 -0.297 0.000 3.173 480 K HA 0.272 4.596 4.320 0.006 0.000 0.255 480 K C 0.112 176.670 176.600 -0.070 0.000 1.235 480 K CA 0.001 56.190 56.287 -0.163 0.000 1.250 480 K CB -0.033 32.296 32.500 -0.285 0.000 1.382 480 K HN 0.478 nan 8.250 nan 0.000 0.421 481 L N -0.864 120.347 121.223 -0.020 0.000 2.609 481 L HA 0.087 4.431 4.340 0.006 0.000 0.230 481 L C 1.687 178.561 176.870 0.007 0.000 1.064 481 L CA 0.169 55.002 54.840 -0.012 0.000 0.873 481 L CB 0.173 42.224 42.059 -0.013 0.000 1.139 481 L HN 0.086 nan 8.230 nan 0.000 0.490 482 E N 0.430 120.651 120.200 0.036 0.000 2.160 482 E HA -0.174 4.180 4.350 0.006 0.000 0.195 482 E C 1.997 178.612 176.600 0.025 0.000 0.991 482 E CA 2.081 58.511 56.400 0.049 0.000 0.810 482 E CB 0.047 29.794 29.700 0.078 0.000 0.742 482 E HN 0.565 nan 8.360 nan 0.000 0.466 483 T N -2.603 111.963 114.554 0.019 0.000 3.111 483 T HA 0.051 4.405 4.350 0.006 0.000 0.236 483 T C 1.691 176.383 174.700 -0.012 0.000 0.984 483 T CA -0.103 62.001 62.100 0.006 0.000 1.195 483 T CB -0.447 68.435 68.868 0.025 0.000 0.929 483 T HN -0.064 nan 8.240 nan 0.000 0.431 484 L N 1.403 122.621 121.223 -0.009 0.000 2.042 484 L HA 0.227 4.571 4.340 0.006 0.000 0.210 484 L C 1.108 177.969 176.870 -0.014 0.000 1.076 484 L CA 1.125 55.958 54.840 -0.012 0.000 0.749 484 L CB -0.982 41.067 42.059 -0.017 0.000 0.893 484 L HN 0.379 nan 8.230 nan 0.000 0.432 485 I N 0.020 120.577 120.570 -0.022 0.000 2.533 485 I HA -0.076 4.097 4.170 0.006 0.000 0.284 485 I C 1.527 177.615 176.117 -0.048 0.000 1.109 485 I CA 0.059 61.344 61.300 -0.026 0.000 1.412 485 I CB 0.751 38.736 38.000 -0.025 0.000 1.396 485 I HN 0.095 nan 8.210 nan 0.000 0.543 486 E N 3.061 123.240 120.200 -0.036 0.000 2.208 486 E HA -0.097 4.257 4.350 0.006 0.000 0.193 486 E C 0.716 177.259 176.600 -0.094 0.000 0.988 486 E CA 0.709 57.080 56.400 -0.048 0.000 0.828 486 E CB 0.233 29.926 29.700 -0.012 0.000 0.763 486 E HN 0.736 nan 8.360 nan 0.000 0.478 487 T N -3.169 111.333 114.554 -0.087 0.000 2.924 487 T HA 0.265 4.619 4.350 0.006 0.000 0.291 487 T C 0.475 175.112 174.700 -0.105 0.000 1.045 487 T CA -0.578 61.466 62.100 -0.093 0.000 1.015 487 T CB 1.195 70.063 68.868 0.001 0.000 1.103 487 T HN 0.046 nan 8.240 nan 0.000 0.496 488 H N 0.279 119.380 119.070 0.052 0.000 2.363 488 H HA 0.142 4.702 4.556 0.006 0.000 0.301 488 H C 2.124 177.438 175.328 -0.023 0.000 1.074 488 H CA 1.545 57.614 56.048 0.034 0.000 1.354 488 H CB 0.343 30.171 29.762 0.109 0.000 1.397 488 H HN 0.755 nan 8.280 nan 0.000 0.516 489 E N 0.778 121.095 120.200 0.195 0.000 2.150 489 E HA -0.162 4.192 4.350 0.006 0.000 0.193 489 E C 2.137 178.814 176.600 0.129 0.000 0.985 489 E CA 0.444 56.952 56.400 0.180 0.000 0.814 489 E CB 0.193 30.055 29.700 0.270 0.000 0.752 489 E HN 0.281 nan 8.360 nan 0.000 0.466 490 R N -0.348 120.204 120.500 0.086 0.000 2.161 490 R HA -0.018 4.326 4.340 0.006 0.000 0.213 490 R C 2.122 178.431 176.300 0.014 0.000 1.055 490 R CA 0.868 57.005 56.100 0.062 0.000 0.996 490 R CB -0.101 30.223 30.300 0.040 0.000 0.901 490 R HN 0.177 nan 8.270 nan 0.000 0.456 491 G N 0.056 108.852 108.800 -0.006 0.000 2.422 491 G HA2 -0.149 3.815 3.960 0.006 0.000 0.218 491 G HA3 -0.149 3.815 3.960 0.006 0.000 0.218 491 G C 1.371 176.239 174.900 -0.053 0.000 1.140 491 G CA 0.439 45.524 45.100 -0.025 0.000 0.775 491 G HN 0.160 nan 8.290 nan 0.000 0.545 492 V N 0.747 120.606 119.914 -0.091 0.000 2.427 492 V HA -0.156 3.967 4.120 0.006 0.000 0.248 492 V C 3.007 179.014 176.094 -0.145 0.000 1.051 492 V CA 2.126 64.339 62.300 -0.145 0.000 1.048 492 V CB -0.145 31.512 31.823 -0.276 0.000 0.666 492 V HN 0.475 nan 8.190 nan 0.000 0.456 493 S N -0.323 115.324 115.700 -0.088 0.000 2.368 493 S HA -0.145 4.329 4.470 0.006 0.000 0.224 493 S C 1.868 176.392 174.600 -0.127 0.000 1.029 493 S CA 1.468 59.581 58.200 -0.145 0.000 0.988 493 S CB -0.263 62.964 63.200 0.045 0.000 0.838 493 S HN 0.406 nan 8.310 nan 0.000 0.462 494 I N 1.573 122.100 120.570 -0.071 0.000 2.439 494 I HA 0.042 4.215 4.170 0.006 0.000 0.251 494 I C 2.474 178.549 176.117 -0.071 0.000 1.139 494 I CA 0.959 62.223 61.300 -0.060 0.000 1.438 494 I CB -0.452 37.526 38.000 -0.037 0.000 1.085 494 I HN 0.254 nan 8.210 nan 0.000 0.427 495 R N 0.469 120.923 120.500 -0.078 0.000 2.081 495 R HA -0.133 4.211 4.340 0.006 0.000 0.235 495 R C 2.370 178.616 176.300 -0.091 0.000 1.131 495 R CA 1.402 57.459 56.100 -0.071 0.000 0.960 495 R CB -0.094 30.169 30.300 -0.063 0.000 0.856 495 R HN 0.207 nan 8.270 nan 0.000 0.436 496 R N -0.269 120.147 120.500 -0.140 0.000 2.115 496 R HA -0.081 4.263 4.340 0.006 0.000 0.230 496 R C 2.366 178.587 176.300 -0.131 0.000 1.111 496 R CA 1.541 57.542 56.100 -0.165 0.000 0.976 496 R CB -0.041 30.084 30.300 -0.290 0.000 0.870 496 R HN 0.403 nan 8.270 nan 0.000 0.445 497 Q N 0.148 119.879 119.800 -0.116 0.000 2.137 497 Q HA -0.037 4.306 4.340 0.006 0.000 0.198 497 Q C 2.070 178.034 176.000 -0.061 0.000 0.960 497 Q CA 0.908 56.661 55.803 -0.084 0.000 0.847 497 Q CB 0.112 28.808 28.738 -0.070 0.000 0.915 497 Q HN 0.312 nan 8.270 nan 0.000 0.448 498 L N 0.102 121.291 121.223 -0.057 0.000 2.093 498 L HA -0.187 4.156 4.340 0.006 0.000 0.208 498 L C 2.209 179.055 176.870 -0.040 0.000 1.085 498 L CA 0.546 55.360 54.840 -0.042 0.000 0.755 498 L CB -0.214 41.823 42.059 -0.037 0.000 0.904 498 L HN 0.239 nan 8.230 nan 0.000 0.435 499 L N -1.135 120.059 121.223 -0.048 0.000 2.109 499 L HA -0.135 4.209 4.340 0.006 0.000 0.207 499 L C 2.686 179.531 176.870 -0.042 0.000 1.086 499 L CA 1.640 56.454 54.840 -0.042 0.000 0.760 499 L CB -0.458 41.572 42.059 -0.048 0.000 0.910 499 L HN 0.175 nan 8.230 nan 0.000 0.437 500 S N -0.727 114.942 115.700 -0.053 0.000 2.400 500 S HA -0.223 4.251 4.470 0.006 0.000 0.232 500 S C 2.001 176.579 174.600 -0.037 0.000 1.025 500 S CA 1.498 59.669 58.200 -0.049 0.000 0.993 500 S CB -0.214 62.949 63.200 -0.062 0.000 0.808 500 S HN 0.553 nan 8.310 nan 0.000 0.478 501 K N 0.362 120.741 120.400 -0.034 0.000 2.217 501 K HA 0.070 4.394 4.320 0.006 0.000 0.202 501 K C 1.840 178.427 176.600 -0.022 0.000 1.051 501 K CA 0.855 57.126 56.287 -0.026 0.000 0.952 501 K CB -0.003 32.482 32.500 -0.025 0.000 0.736 501 K HN 0.352 nan 8.250 nan 0.000 0.453 502 K N 0.579 120.966 120.400 -0.022 0.000 2.444 502 K HA 0.117 4.441 4.320 0.006 0.000 0.193 502 K C 0.204 176.795 176.600 -0.015 0.000 1.024 502 K CA 0.177 56.454 56.287 -0.017 0.000 1.077 502 K CB 0.182 32.672 32.500 -0.016 0.000 0.833 502 K HN 0.055 nan 8.250 nan 0.000 0.517 503 L N 0.983 122.195 121.223 -0.018 0.000 2.343 503 L HA 0.102 4.446 4.340 0.006 0.000 0.275 503 L C 1.640 178.502 176.870 -0.012 0.000 1.056 503 L CA -0.422 54.409 54.840 -0.015 0.000 0.804 503 L CB 1.666 43.714 42.059 -0.018 0.000 1.203 503 L HN 0.069 nan 8.230 nan 0.000 0.440 504 S N 0.294 115.989 115.700 -0.009 0.000 2.419 504 S HA -0.143 4.331 4.470 0.006 0.000 0.233 504 S C 0.644 175.240 174.600 -0.007 0.000 1.016 504 S CA 0.617 58.812 58.200 -0.007 0.000 0.974 504 S CB -0.132 63.065 63.200 -0.005 0.000 0.786 504 S HN 0.644 nan 8.310 nan 0.000 0.492 505 E N 2.447 122.642 120.200 -0.007 0.000 2.183 505 E HA 0.374 4.728 4.350 0.006 0.000 0.250 505 E C -2.197 174.395 176.600 -0.014 0.000 0.901 505 E CA -2.580 53.816 56.400 -0.007 0.000 0.741 505 E CB 1.606 31.305 29.700 -0.001 0.000 1.182 505 E HN 0.105 nan 8.360 nan 0.000 0.425 506 P HA -0.048 nan 4.420 nan 0.000 0.242 506 P C 0.225 177.504 177.300 -0.034 0.000 1.197 506 P CA 0.461 63.545 63.100 -0.026 0.000 0.765 506 P CB 0.166 31.851 31.700 -0.024 0.000 0.936 507 S N -2.471 113.211 115.700 -0.030 0.000 2.552 507 S HA 0.240 4.714 4.470 0.006 0.000 0.246 507 S C 1.451 176.030 174.600 -0.035 0.000 1.019 507 S CA -0.352 57.823 58.200 -0.042 0.000 1.045 507 S CB -0.570 62.610 63.200 -0.034 0.000 0.784 507 S HN -0.118 nan 8.310 nan 0.000 0.453 508 S N 1.666 117.350 115.700 -0.028 0.000 2.383 508 S HA 0.191 4.665 4.470 0.006 0.000 0.227 508 S C 1.310 175.900 174.600 -0.017 0.000 1.026 508 S CA 0.846 59.039 58.200 -0.012 0.000 0.981 508 S CB -0.295 62.897 63.200 -0.013 0.000 0.818 508 S HN 0.616 nan 8.310 nan 0.000 0.472 509 L N 1.391 122.585 121.223 -0.049 0.000 2.628 509 L HA 0.182 4.526 4.340 0.006 0.000 0.229 509 L C 2.044 178.860 176.870 -0.089 0.000 1.137 509 L CA 0.015 54.818 54.840 -0.062 0.000 0.909 509 L CB -0.236 41.769 42.059 -0.091 0.000 1.137 509 L HN 0.231 nan 8.230 nan 0.000 0.470 510 Q N -0.129 119.586 119.800 -0.141 0.000 2.181 510 Q HA -0.182 4.162 4.340 0.006 0.000 0.205 510 Q C 1.005 176.783 176.000 -0.369 0.000 0.980 510 Q CA 1.775 57.401 55.803 -0.295 0.000 0.862 510 Q CB -0.029 28.437 28.738 -0.453 0.000 0.905 510 Q HN 0.615 nan 8.270 nan 0.000 0.429 511 Y N -0.618 119.679 120.300 -0.004 0.000 2.507 511 Y HA 0.160 4.713 4.550 0.006 0.000 0.254 511 Y C 0.243 176.123 175.900 -0.034 0.000 1.171 511 Y CA -0.765 57.328 58.100 -0.011 0.000 1.238 511 Y CB 0.782 39.235 38.460 -0.012 0.000 1.148 511 Y HN 0.026 nan 8.280 nan 0.000 0.525 512 L N 4.679 125.936 121.223 0.057 0.000 2.325 512 L HA 0.364 4.708 4.340 0.006 0.000 0.284 512 L C -2.403 174.441 176.870 -0.043 0.000 1.089 512 L CA -2.231 52.598 54.840 -0.019 0.000 0.836 512 L CB 0.122 42.161 42.059 -0.034 0.000 1.184 512 L HN -0.156 nan 8.230 nan 0.000 0.444 513 P HA 0.142 nan 4.420 nan 0.000 0.274 513 P C -0.993 176.120 177.300 -0.311 0.000 1.237 513 P CA 0.208 63.132 63.100 -0.294 0.000 0.793 513 P CB 0.722 32.077 31.700 -0.574 0.000 0.977 514 Y N -1.509 118.690 120.300 -0.168 0.000 2.463 514 Y HA 0.383 4.937 4.550 0.007 0.000 0.288 514 Y C 0.616 176.784 175.900 0.446 0.000 1.041 514 Y CA -0.666 57.547 58.100 0.188 0.000 1.054 514 Y CB -0.134 38.413 38.460 0.144 0.000 1.380 514 Y HN -0.003 nan 8.280 nan 0.000 0.581 515 R N 2.386 122.624 120.500 -0.436 0.000 2.679 515 R HA 0.164 4.508 4.340 0.006 0.000 0.269 515 R C -0.734 175.614 176.300 0.081 0.000 1.076 515 R CA 0.522 56.459 56.100 -0.272 0.000 1.160 515 R CB -0.076 29.963 30.300 -0.435 0.000 1.054 515 R HN 0.276 nan 8.270 nan 0.000 0.507 516 D N 0.208 120.655 120.400 0.079 0.000 2.697 516 D HA -0.247 4.396 4.640 0.006 0.000 0.238 516 D C -1.387 174.955 176.300 0.072 0.000 1.152 516 D CA 1.240 55.279 54.000 0.064 0.000 0.666 516 D CB -1.127 39.694 40.800 0.035 0.000 1.037 516 D HN 0.408 nan 8.370 nan 0.000 0.423 517 Y N 0.016 120.238 120.300 -0.129 0.000 2.504 517 Y HA 0.446 5.000 4.550 0.007 0.000 0.344 517 Y C -0.610 175.044 175.900 -0.410 0.000 1.023 517 Y CA -1.532 56.340 58.100 -0.380 0.000 1.020 517 Y CB 1.325 39.398 38.460 -0.646 0.000 1.282 517 Y HN -0.123 nan 8.280 nan 0.000 0.454 518 N N 4.286 122.247 118.700 -1.232 0.000 2.466 518 N HA 0.034 4.778 4.740 0.006 0.000 0.263 518 N C -0.375 174.603 175.510 -0.886 0.000 1.178 518 N CA 0.576 53.123 53.050 -0.839 0.000 0.983 518 N CB -0.284 37.825 38.487 -0.630 0.000 1.331 518 N HN 0.749 nan 8.380 nan 0.000 0.500 519 Y N 0.325 120.466 120.300 -0.265 0.000 2.523 519 Y HA -0.067 4.486 4.550 0.006 0.000 0.279 519 Y C 2.339 178.053 175.900 -0.309 0.000 1.139 519 Y CA 0.393 58.428 58.100 -0.108 0.000 1.296 519 Y CB 0.297 38.791 38.460 0.057 0.000 1.045 519 Y HN 0.567 nan 8.280 nan 0.000 0.538 520 S N -0.228 115.335 115.700 -0.229 0.000 2.406 520 S HA -0.128 4.346 4.470 0.006 0.000 0.228 520 S C 1.585 176.080 174.600 -0.176 0.000 1.020 520 S CA 0.856 58.862 58.200 -0.322 0.000 0.965 520 S CB -0.646 62.486 63.200 -0.114 0.000 0.798 520 S HN 0.497 nan 8.310 nan 0.000 0.488 521 L N 0.968 122.106 121.223 -0.141 0.000 2.554 521 L HA 0.188 4.531 4.340 0.006 0.000 0.226 521 L C 1.975 178.821 176.870 -0.041 0.000 1.137 521 L CA 0.094 54.882 54.840 -0.087 0.000 0.863 521 L CB -0.065 41.932 42.059 -0.103 0.000 0.985 521 L HN 0.240 nan 8.230 nan 0.000 0.451 522 V N -1.547 118.357 119.914 -0.016 0.000 2.685 522 V HA 0.057 4.181 4.120 0.006 0.000 0.244 522 V C 1.191 177.322 176.094 0.062 0.000 1.054 522 V CA 0.463 62.808 62.300 0.075 0.000 1.076 522 V CB -0.054 31.904 31.823 0.224 0.000 0.725 522 V HN 0.198 nan 8.190 nan 0.000 0.467 523 M N 0.851 120.457 119.600 0.010 0.000 2.217 523 M HA 0.352 4.836 4.480 0.006 0.000 0.352 523 M C 1.307 177.628 176.300 0.034 0.000 1.376 523 M CA 0.547 55.862 55.300 0.025 0.000 1.107 523 M CB -0.770 31.823 32.600 -0.011 0.000 1.723 523 M HN 0.415 nan 8.290 nan 0.000 0.461 524 G N 2.686 111.517 108.800 0.051 0.000 2.176 524 G HA2 -0.071 3.893 3.960 0.006 0.000 0.252 524 G HA3 -0.071 3.893 3.960 0.006 0.000 0.252 524 G C 0.464 175.385 174.900 0.035 0.000 1.024 524 G CA 0.736 45.863 45.100 0.046 0.000 0.755 524 G HN 1.099 nan 8.290 nan 0.000 0.507 525 A N -3.051 119.790 122.820 0.035 0.000 1.626 525 A HA 0.424 4.748 4.320 0.006 0.000 0.201 525 A C 1.643 179.248 177.584 0.034 0.000 1.920 525 A CA 1.545 53.599 52.037 0.029 0.000 1.499 525 A CB -0.295 18.717 19.000 0.020 0.000 1.498 525 A HN 0.914 nan 8.150 nan 0.000 0.333 526 C N -0.818 118.509 119.300 0.044 0.000 3.097 526 C HA 0.617 5.081 4.460 0.006 0.000 0.335 526 C C 0.607 175.636 174.990 0.064 0.000 1.283 526 C CA 0.281 59.331 59.018 0.053 0.000 1.778 526 C CB -0.398 27.378 27.740 0.060 0.000 2.365 526 C HN 0.715 nan 8.230 nan 0.000 0.627 527 C N 0.491 119.835 119.300 0.073 0.000 3.303 527 C HA 0.582 5.045 4.460 0.006 0.000 0.340 527 C C -1.960 173.077 174.990 0.077 0.000 1.274 527 C CA -0.334 58.732 59.018 0.079 0.000 1.234 527 C CB 1.110 28.913 27.740 0.105 0.000 1.532 527 C HN 0.539 nan 8.230 nan 0.000 0.483 528 E N 1.435 121.675 120.200 0.066 0.000 2.433 528 E HA 0.550 4.903 4.350 0.006 0.000 0.273 528 E C -0.536 176.095 176.600 0.052 0.000 0.950 528 E CA -0.493 55.943 56.400 0.059 0.000 0.796 528 E CB 0.658 30.387 29.700 0.049 0.000 1.330 528 E HN 0.591 nan 8.360 nan 0.000 0.455 529 N N -0.670 118.056 118.700 0.044 0.000 2.725 529 N HA -0.141 4.603 4.740 0.006 0.000 0.251 529 N C -1.065 174.460 175.510 0.025 0.000 1.031 529 N CA 0.447 53.515 53.050 0.030 0.000 0.720 529 N CB -1.583 36.920 38.487 0.027 0.000 0.930 529 N HN 0.203 nan 8.380 nan 0.000 0.543 530 V N 1.151 121.083 119.914 0.029 0.000 2.521 530 V HA 0.127 4.251 4.120 0.006 0.000 0.286 530 V C 1.846 177.937 176.094 -0.004 0.000 1.034 530 V CA 0.107 62.433 62.300 0.044 0.000 1.045 530 V CB 0.810 32.685 31.823 0.088 0.000 0.974 530 V HN 0.415 nan 8.190 nan 0.000 0.480 531 I N 1.649 122.229 120.570 0.017 0.000 4.147 531 I HA 0.789 4.963 4.170 0.006 0.000 0.329 531 I C 0.652 176.775 176.117 0.011 0.000 1.424 531 I CA 0.294 61.576 61.300 -0.031 0.000 1.127 531 I CB 0.445 38.417 38.000 -0.046 0.000 1.128 531 I HN 0.721 nan 8.210 nan 0.000 0.417 532 G N 1.211 110.095 108.800 0.139 0.000 2.339 532 G HA2 0.212 4.175 3.960 0.006 0.000 0.275 532 G HA3 0.212 4.175 3.960 0.006 0.000 0.275 532 G C -1.825 173.201 174.900 0.211 0.000 1.323 532 G CA -0.284 44.942 45.100 0.209 0.000 0.927 532 G HN 0.412 nan 8.290 nan 0.000 0.486 533 Y N -2.481 117.826 120.300 0.012 0.000 2.609 533 Y HA 0.889 5.442 4.550 0.006 0.000 0.342 533 Y C -0.472 175.388 175.900 -0.067 0.000 1.058 533 Y CA -1.931 56.092 58.100 -0.128 0.000 1.055 533 Y CB 2.084 40.279 38.460 -0.443 0.000 1.292 533 Y HN 0.744 nan 8.280 nan 0.000 0.476 534 M N 3.585 123.252 119.600 0.111 0.000 2.046 534 M HA 0.563 5.047 4.480 0.006 0.000 0.309 534 M C -3.040 173.327 176.300 0.112 0.000 0.935 534 M CA -2.947 52.387 55.300 0.056 0.000 0.915 534 M CB 0.878 33.500 32.600 0.036 0.000 1.474 534 M HN 0.464 nan 8.290 nan 0.000 0.415 535 P HA 0.245 nan 4.420 nan 0.000 0.270 535 P C -1.135 176.203 177.300 0.063 0.000 1.242 535 P CA -0.057 63.114 63.100 0.119 0.000 0.768 535 P CB 0.069 31.841 31.700 0.119 0.000 0.820 536 I N 5.506 126.108 120.570 0.053 0.000 2.339 536 I HA 0.270 4.444 4.170 0.006 0.000 0.290 536 I C -2.072 174.064 176.117 0.033 0.000 0.994 536 I CA -3.255 58.068 61.300 0.037 0.000 1.191 536 I CB 0.726 38.747 38.000 0.035 0.000 1.343 536 I HN 0.140 nan 8.210 nan 0.000 0.458 537 P HA 0.045 nan 4.420 nan 0.000 0.262 537 P C -0.373 176.941 177.300 0.023 0.000 1.182 537 P CA 0.068 63.182 63.100 0.023 0.000 0.761 537 P CB 0.482 32.193 31.700 0.017 0.000 0.795 538 V N 3.928 123.855 119.914 0.022 0.000 2.370 538 V HA 0.565 4.689 4.120 0.006 0.000 0.279 538 V C 0.976 177.081 176.094 0.019 0.000 1.029 538 V CA -0.097 62.216 62.300 0.021 0.000 0.870 538 V CB 1.180 33.015 31.823 0.020 0.000 0.984 538 V HN 0.762 nan 8.190 nan 0.000 0.451 539 G N 2.845 111.657 108.800 0.019 0.000 2.552 539 G HA2 0.656 4.620 3.960 0.006 0.000 0.318 539 G HA3 0.656 4.620 3.960 0.006 0.000 0.318 539 G C -1.173 173.739 174.900 0.021 0.000 1.240 539 G CA -0.645 44.466 45.100 0.018 0.000 1.002 539 G HN 0.696 nan 8.290 nan 0.000 0.493 540 V N -0.638 119.288 119.914 0.021 0.000 2.623 540 V HA 0.743 4.866 4.120 0.006 0.000 0.304 540 V C -0.637 175.473 176.094 0.026 0.000 1.054 540 V CA -0.464 61.851 62.300 0.025 0.000 0.882 540 V CB 1.477 33.315 31.823 0.025 0.000 1.002 540 V HN 1.352 nan 8.190 nan 0.000 0.424 541 A N 4.737 127.576 122.820 0.031 0.000 2.285 541 A HA 1.006 5.330 4.320 0.006 0.000 0.310 541 A C 0.135 177.744 177.584 0.042 0.000 1.266 541 A CA 0.293 52.349 52.037 0.032 0.000 0.832 541 A CB 0.928 19.946 19.000 0.030 0.000 1.163 541 A HN 1.919 nan 8.150 nan 0.000 0.499 542 G N 1.901 110.725 108.800 0.039 0.000 2.430 542 G HA2 0.681 4.645 3.960 0.006 0.000 0.300 542 G HA3 0.681 4.645 3.960 0.006 0.000 0.300 542 G C -3.413 171.506 174.900 0.032 0.000 1.330 542 G CA -0.693 44.435 45.100 0.047 0.000 0.813 542 G HN 0.518 nan 8.290 nan 0.000 0.487 543 P HA 0.441 nan 4.420 nan 0.000 0.279 543 P C -0.890 176.446 177.300 0.059 0.000 1.239 543 P CA -0.397 62.727 63.100 0.039 0.000 0.789 543 P CB 1.854 33.561 31.700 0.011 0.000 0.933 544 L N 4.305 125.592 121.223 0.106 0.000 2.262 544 L HA 0.308 4.651 4.340 0.006 0.000 0.288 544 L C -0.669 176.298 176.870 0.162 0.000 1.035 544 L CA -0.474 54.444 54.840 0.130 0.000 0.820 544 L CB 0.064 42.216 42.059 0.156 0.000 1.204 544 L HN 0.351 nan 8.230 nan 0.000 0.424 545 C N 6.335 125.693 119.300 0.097 0.000 2.252 545 C HA 0.495 4.959 4.460 0.006 0.000 0.342 545 C C 0.011 175.065 174.990 0.108 0.000 1.110 545 C CA -0.668 58.396 59.018 0.078 0.000 1.581 545 C CB -1.239 26.523 27.740 0.037 0.000 2.087 545 C HN 0.670 nan 8.230 nan 0.000 0.500 546 L N 4.267 125.604 121.223 0.189 0.000 2.372 546 L HA 0.452 4.796 4.340 0.006 0.000 0.274 546 L C -0.384 176.601 176.870 0.192 0.000 0.988 546 L CA 0.574 55.529 54.840 0.192 0.000 0.833 546 L CB 0.622 42.818 42.059 0.227 0.000 1.236 546 L HN 0.635 nan 8.230 nan 0.000 0.410 547 D N 4.873 125.338 120.400 0.108 0.000 2.927 547 D HA -0.224 4.420 4.640 0.006 0.000 0.236 547 D C 0.240 176.579 176.300 0.066 0.000 1.163 547 D CA 1.189 55.240 54.000 0.084 0.000 0.801 547 D CB -0.321 40.536 40.800 0.095 0.000 0.975 547 D HN 0.959 nan 8.370 nan 0.000 0.413 548 E N -1.785 118.438 120.200 0.038 0.000 2.883 548 E HA -0.292 4.061 4.350 0.006 0.000 0.271 548 E C 0.226 176.811 176.600 -0.024 0.000 1.049 548 E CA 1.269 57.674 56.400 0.009 0.000 0.817 548 E CB -0.388 29.316 29.700 0.007 0.000 1.407 548 E HN 0.559 nan 8.360 nan 0.000 0.434 549 K N -0.213 120.165 120.400 -0.037 0.000 2.409 549 K HA 0.506 4.830 4.320 0.006 0.000 0.252 549 K C -0.556 175.905 176.600 -0.231 0.000 1.036 549 K CA -0.778 55.401 56.287 -0.180 0.000 0.871 549 K CB 1.821 34.148 32.500 -0.287 0.000 1.374 549 K HN -0.067 nan 8.250 nan 0.000 0.459 550 E N 0.871 120.819 120.200 -0.419 0.000 2.238 550 E HA 0.445 4.799 4.350 0.006 0.000 0.267 550 E C -1.356 174.890 176.600 -0.591 0.000 0.887 550 E CA -0.619 55.591 56.400 -0.317 0.000 0.769 550 E CB 1.704 31.303 29.700 -0.167 0.000 1.187 550 E HN 0.259 nan 8.360 nan 0.000 0.416 551 F N 1.052 121.001 119.950 -0.001 0.000 2.569 551 F HA 0.238 4.769 4.527 0.007 0.000 0.312 551 F C -0.137 175.663 175.800 -0.000 0.000 1.109 551 F CA -1.032 56.967 58.000 -0.001 0.000 0.919 551 F CB 1.982 40.981 39.000 -0.001 0.000 1.211 551 F HN 0.088 nan 8.300 nan 0.000 0.446 552 Q N 3.219 123.131 119.800 0.187 0.000 2.372 552 Q HA 0.441 4.785 4.340 0.006 0.000 0.259 552 Q C -0.862 175.203 176.000 0.108 0.000 0.993 552 Q CA -0.574 55.294 55.803 0.109 0.000 0.854 552 Q CB 2.273 31.049 28.738 0.063 0.000 1.231 552 Q HN 0.391 nan 8.270 nan 0.000 0.462 553 V N 5.567 125.530 119.914 0.082 0.000 2.350 553 V HA 0.317 4.441 4.120 0.006 0.000 0.276 553 V C -2.002 174.115 176.094 0.038 0.000 1.028 553 V CA -1.711 60.622 62.300 0.055 0.000 0.860 553 V CB 1.294 33.139 31.823 0.037 0.000 0.990 553 V HN 0.560 nan 8.190 nan 0.000 0.453 554 P HA 0.403 nan 4.420 nan 0.000 0.279 554 P C -0.925 176.391 177.300 0.027 0.000 1.239 554 P CA -0.373 62.743 63.100 0.027 0.000 0.789 554 P CB 0.910 32.624 31.700 0.024 0.000 0.933 555 M N 2.027 121.643 119.600 0.027 0.000 2.122 555 M HA 0.385 4.869 4.480 0.006 0.000 0.269 555 M C -0.563 175.754 176.300 0.029 0.000 0.954 555 M CA -0.588 54.730 55.300 0.029 0.000 0.998 555 M CB 2.258 34.873 32.600 0.026 0.000 1.755 555 M HN 0.267 nan 8.290 nan 0.000 0.459 556 A N 2.447 125.287 122.820 0.033 0.000 2.415 556 A HA 0.625 4.949 4.320 0.006 0.000 0.309 556 A C -0.031 177.570 177.584 0.029 0.000 1.356 556 A CA -0.005 52.051 52.037 0.031 0.000 0.998 556 A CB 0.142 19.164 19.000 0.035 0.000 1.145 556 A HN 0.701 nan 8.150 nan 0.000 0.545 557 T N 0.453 115.022 114.554 0.024 0.000 2.894 557 T HA 0.520 4.873 4.350 0.006 0.000 0.309 557 T C 0.555 175.265 174.700 0.017 0.000 1.208 557 T CA 0.301 62.413 62.100 0.021 0.000 1.016 557 T CB 1.393 70.274 68.868 0.021 0.000 1.192 557 T HN 0.815 nan 8.240 nan 0.000 0.491 558 T N 0.047 114.609 114.554 0.014 0.000 3.215 558 T HA 0.387 4.741 4.350 0.006 0.000 0.271 558 T C 0.205 174.909 174.700 0.006 0.000 1.012 558 T CA -0.393 61.712 62.100 0.009 0.000 0.899 558 T CB -0.122 68.750 68.868 0.008 0.000 1.089 558 T HN 0.577 nan 8.240 nan 0.000 0.552 559 E N 1.277 121.482 120.200 0.008 0.000 2.109 559 E HA 0.530 4.884 4.350 0.006 0.000 0.278 559 E C 0.528 177.130 176.600 0.003 0.000 0.954 559 E CA -0.847 55.557 56.400 0.005 0.000 0.779 559 E CB 0.696 30.403 29.700 0.011 0.000 1.093 559 E HN 0.487 nan 8.360 nan 0.000 0.401 560 G N 2.360 111.157 108.800 -0.005 0.000 2.414 560 G HA2 0.062 4.025 3.960 0.006 0.000 0.236 560 G HA3 0.062 4.025 3.960 0.006 0.000 0.236 560 G C 0.567 175.459 174.900 -0.014 0.000 1.293 560 G CA 0.052 45.147 45.100 -0.009 0.000 0.869 560 G HN 0.956 nan 8.290 nan 0.000 0.556 561 C N 0.757 120.048 119.300 -0.014 0.000 4.784 561 C HA -0.186 4.278 4.460 0.006 0.000 0.261 561 C C 2.232 177.216 174.990 -0.009 0.000 1.492 561 C CA 0.577 59.582 59.018 -0.022 0.000 1.622 561 C CB -2.175 25.539 27.740 -0.044 0.000 1.855 561 C HN 0.839 nan 8.230 nan 0.000 0.662 562 L N 1.268 122.497 121.223 0.010 0.000 2.072 562 L HA 0.061 4.404 4.340 0.006 0.000 0.205 562 L C 2.254 179.152 176.870 0.047 0.000 1.079 562 L CA 2.420 57.286 54.840 0.044 0.000 0.752 562 L CB -0.500 41.594 42.059 0.057 0.000 0.906 562 L HN 0.290 nan 8.230 nan 0.000 0.436 563 V N 0.225 120.156 119.914 0.029 0.000 2.323 563 V HA -0.192 3.932 4.120 0.006 0.000 0.244 563 V C 2.826 178.932 176.094 0.021 0.000 1.041 563 V CA 1.461 63.776 62.300 0.026 0.000 1.025 563 V CB -1.371 30.464 31.823 0.020 0.000 0.656 563 V HN 0.570 nan 8.190 nan 0.000 0.451 564 A N -0.669 122.157 122.820 0.011 0.000 1.940 564 A HA -0.245 4.079 4.320 0.006 0.000 0.219 564 A C 2.545 180.131 177.584 0.004 0.000 1.176 564 A CA 2.363 54.402 52.037 0.003 0.000 0.631 564 A CB -0.669 18.327 19.000 -0.008 0.000 0.814 564 A HN 0.477 nan 8.150 nan 0.000 0.446 565 S N -1.393 114.311 115.700 0.007 0.000 2.395 565 S HA -0.088 4.385 4.470 0.006 0.000 0.225 565 S C 2.012 176.636 174.600 0.039 0.000 1.027 565 S CA 1.764 59.971 58.200 0.010 0.000 0.965 565 S CB -0.487 62.710 63.200 -0.005 0.000 0.812 565 S HN 0.599 nan 8.310 nan 0.000 0.482 566 T N 2.049 116.636 114.554 0.055 0.000 2.833 566 T HA -0.062 4.291 4.350 0.006 0.000 0.269 566 T C 1.702 176.423 174.700 0.034 0.000 1.054 566 T CA 1.490 63.621 62.100 0.052 0.000 1.135 566 T CB -0.529 68.366 68.868 0.044 0.000 0.869 566 T HN 0.466 nan 8.240 nan 0.000 0.466 567 N N 1.104 119.821 118.700 0.027 0.000 2.216 567 N HA -0.039 4.705 4.740 0.006 0.000 0.183 567 N C 1.882 177.403 175.510 0.020 0.000 1.017 567 N CA 0.913 53.976 53.050 0.023 0.000 0.861 567 N CB -0.151 38.347 38.487 0.019 0.000 0.986 567 N HN 0.337 nan 8.380 nan 0.000 0.428 568 R N -0.459 120.051 120.500 0.017 0.000 2.092 568 R HA -0.017 4.327 4.340 0.006 0.000 0.231 568 R C 2.023 178.334 176.300 0.018 0.000 1.119 568 R CA 1.552 57.660 56.100 0.013 0.000 0.970 568 R CB -0.672 29.632 30.300 0.006 0.000 0.864 568 R HN 0.274 nan 8.270 nan 0.000 0.440 569 G N 0.150 108.964 108.800 0.024 0.000 2.432 569 G HA2 -0.251 3.712 3.960 0.006 0.000 0.219 569 G HA3 -0.251 3.712 3.960 0.006 0.000 0.219 569 G C 1.459 176.371 174.900 0.020 0.000 1.135 569 G CA 0.883 45.997 45.100 0.024 0.000 0.767 569 G HN 0.432 nan 8.290 nan 0.000 0.550 570 C N -0.060 119.254 119.300 0.023 0.000 2.440 570 C HA 0.076 4.540 4.460 0.006 0.000 0.278 570 C C 2.811 177.814 174.990 0.022 0.000 1.295 570 C CA 0.841 59.874 59.018 0.026 0.000 1.738 570 C CB -0.613 27.146 27.740 0.032 0.000 1.987 570 C HN 0.487 nan 8.230 nan 0.000 0.492 571 R N 2.055 122.566 120.500 0.019 0.000 2.081 571 R HA -0.040 4.303 4.340 0.006 0.000 0.235 571 R C 2.092 178.400 176.300 0.015 0.000 1.131 571 R CA 2.165 58.274 56.100 0.016 0.000 0.960 571 R CB -0.836 29.472 30.300 0.013 0.000 0.856 571 R HN 0.428 nan 8.270 nan 0.000 0.436 572 A N 0.269 123.098 122.820 0.015 0.000 1.898 572 A HA -0.043 4.281 4.320 0.006 0.000 0.216 572 A C 2.334 179.925 177.584 0.012 0.000 1.181 572 A CA 1.507 53.552 52.037 0.013 0.000 0.620 572 A CB -0.519 18.489 19.000 0.013 0.000 0.819 572 A HN 0.368 nan 8.150 nan 0.000 0.442 573 I N -0.379 120.199 120.570 0.012 0.000 2.315 573 I HA -0.181 3.993 4.170 0.006 0.000 0.248 573 I C 2.664 178.791 176.117 0.016 0.000 1.117 573 I CA 1.058 62.364 61.300 0.011 0.000 1.404 573 I CB -0.497 37.511 38.000 0.012 0.000 1.071 573 I HN 0.405 nan 8.210 nan 0.000 0.419 574 G N 0.929 109.740 108.800 0.018 0.000 2.418 574 G HA2 -0.174 3.789 3.960 0.006 0.000 0.217 574 G HA3 -0.174 3.789 3.960 0.006 0.000 0.217 574 G C 1.601 176.509 174.900 0.014 0.000 1.158 574 G CA 0.399 45.509 45.100 0.017 0.000 0.771 574 G HN 0.300 nan 8.290 nan 0.000 0.545 575 L N 0.979 122.210 121.223 0.013 0.000 2.610 575 L HA 0.187 4.531 4.340 0.006 0.000 0.232 575 L C 2.578 179.457 176.870 0.014 0.000 1.149 575 L CA 0.370 55.217 54.840 0.012 0.000 0.872 575 L CB 0.157 42.223 42.059 0.012 0.000 0.992 575 L HN 0.300 nan 8.230 nan 0.000 0.447 576 G N -1.221 107.588 108.800 0.015 0.000 3.088 576 G HA2 0.310 4.273 3.960 0.006 0.000 0.217 576 G HA3 0.310 4.273 3.960 0.006 0.000 0.217 576 G C 1.126 176.037 174.900 0.019 0.000 1.159 576 G CA 0.461 45.571 45.100 0.017 0.000 0.760 576 G HN 0.395 nan 8.290 nan 0.000 0.550 577 G N -1.018 107.792 108.800 0.017 0.000 2.141 577 G HA2 0.368 4.332 3.960 0.006 0.000 0.195 577 G HA3 0.368 4.332 3.960 0.006 0.000 0.195 577 G C 0.771 175.683 174.900 0.021 0.000 1.012 577 G CA 0.346 45.456 45.100 0.018 0.000 0.696 577 G HN 2.007 nan 8.290 nan 0.000 0.508 578 G N -1.342 107.471 108.800 0.021 0.000 2.733 578 G HA2 0.462 4.426 3.960 0.006 0.000 0.686 578 G HA3 0.462 4.426 3.960 0.006 0.000 0.686 578 G C 0.275 175.190 174.900 0.025 0.000 1.373 578 G CA 0.725 45.841 45.100 0.026 0.000 0.838 578 G HN 2.218 nan 8.290 nan 0.000 0.588 579 A N 0.485 123.322 122.820 0.029 0.000 2.269 579 A HA 0.969 5.292 4.320 0.006 0.000 0.319 579 A C 0.612 178.213 177.584 0.030 0.000 1.110 579 A CA 0.600 52.648 52.037 0.018 0.000 0.847 579 A CB 1.306 20.311 19.000 0.009 0.000 1.161 579 A HN 2.017 nan 8.150 nan 0.000 0.497 580 S N -0.309 115.404 115.700 0.022 0.000 2.599 580 S HA 0.862 5.335 4.470 0.006 0.000 0.294 580 S C -0.480 174.130 174.600 0.018 0.000 1.094 580 S CA -0.212 58.005 58.200 0.029 0.000 0.931 580 S CB 1.693 64.915 63.200 0.035 0.000 1.093 580 S HN 1.564 nan 8.310 nan 0.000 0.488 581 S N 0.838 116.548 115.700 0.018 0.000 2.565 581 S HA 0.773 5.247 4.470 0.006 0.000 0.269 581 S C -1.880 172.723 174.600 0.005 0.000 1.153 581 S CA -1.177 57.026 58.200 0.005 0.000 0.835 581 S CB 1.477 64.673 63.200 -0.007 0.000 1.122 581 S HN 0.559 nan 8.310 nan 0.000 0.462 582 R N 0.813 121.311 120.500 -0.003 0.000 2.564 582 R HA 0.469 4.813 4.340 0.006 0.000 0.284 582 R C -1.542 174.749 176.300 -0.015 0.000 1.031 582 R CA -0.690 55.407 56.100 -0.005 0.000 0.904 582 R CB 1.912 32.211 30.300 -0.002 0.000 1.199 582 R HN 0.633 nan 8.270 nan 0.000 0.443 583 V N 5.471 125.375 119.914 -0.016 0.000 2.405 583 V HA 0.086 4.210 4.120 0.006 0.000 0.264 583 V C 1.629 177.710 176.094 -0.022 0.000 1.048 583 V CA 0.127 62.414 62.300 -0.021 0.000 0.966 583 V CB 0.522 32.332 31.823 -0.021 0.000 1.015 583 V HN 0.611 nan 8.190 nan 0.000 0.477 584 L N 4.171 125.376 121.223 -0.029 0.000 2.375 584 L HA 0.475 4.818 4.340 0.006 0.000 0.215 584 L C 0.944 177.794 176.870 -0.032 0.000 1.108 584 L CA 0.803 55.623 54.840 -0.032 0.000 0.830 584 L CB -0.176 41.856 42.059 -0.045 0.000 0.959 584 L HN 0.710 nan 8.230 nan 0.000 0.457 585 A N -0.921 121.880 122.820 -0.032 0.000 2.612 585 A HA 0.647 4.971 4.320 0.006 0.000 0.293 585 A C -1.929 175.643 177.584 -0.020 0.000 1.075 585 A CA -0.441 51.580 52.037 -0.027 0.000 0.680 585 A CB 1.850 20.828 19.000 -0.036 0.000 1.279 585 A HN -0.054 nan 8.150 nan 0.000 0.411 586 D N -0.454 119.939 120.400 -0.012 0.000 2.970 586 D HA 0.600 5.244 4.640 0.006 0.000 0.230 586 D C -0.550 175.755 176.300 0.008 0.000 1.276 586 D CA 0.917 54.914 54.000 -0.006 0.000 0.910 586 D CB 1.888 42.681 40.800 -0.011 0.000 1.590 586 D HN 1.603 nan 8.370 nan 0.000 0.551 587 G N 2.481 111.291 108.800 0.016 0.000 1.853 587 G HA2 0.315 4.279 3.960 0.006 0.000 0.225 587 G HA3 0.315 4.279 3.960 0.006 0.000 0.225 587 G C -0.734 174.193 174.900 0.046 0.000 1.960 587 G CA -0.912 44.211 45.100 0.037 0.000 0.909 587 G HN 0.372 nan 8.290 nan 0.000 0.599 588 M N 2.723 122.362 119.600 0.065 0.000 2.249 588 M HA 0.595 5.079 4.480 0.006 0.000 0.340 588 M C 0.888 177.253 176.300 0.108 0.000 1.166 588 M CA -0.064 55.283 55.300 0.078 0.000 1.115 588 M CB 0.488 33.139 32.600 0.084 0.000 1.606 588 M HN 0.835 nan 8.290 nan 0.000 0.448 589 T N 2.612 117.227 114.554 0.101 0.000 2.932 589 T HA 0.867 5.221 4.350 0.006 0.000 0.289 589 T C -0.592 174.208 174.700 0.166 0.000 1.039 589 T CA -1.025 61.156 62.100 0.134 0.000 1.024 589 T CB 1.648 70.562 68.868 0.077 0.000 1.090 589 T HN 0.683 nan 8.240 nan 0.000 0.496 590 R N -0.144 120.502 120.500 0.244 0.000 2.686 590 R HA 0.730 5.074 4.340 0.006 0.000 0.286 590 R C -0.084 176.416 176.300 0.334 0.000 0.969 590 R CA -0.766 55.485 56.100 0.252 0.000 0.898 590 R CB 1.840 32.284 30.300 0.240 0.000 1.183 590 R HN 1.074 nan 8.270 nan 0.000 0.456 591 G N 4.531 113.511 108.800 0.301 0.000 4.876 591 G HA2 0.293 4.256 3.960 0.006 0.000 0.304 591 G HA3 0.293 4.256 3.960 0.006 0.000 0.304 591 G C -2.468 172.648 174.900 0.358 0.000 1.396 591 G CA -1.035 44.292 45.100 0.378 0.000 0.978 591 G HN 0.419 nan 8.290 nan 0.000 0.565 592 P HA 0.172 nan 4.420 nan 0.000 0.271 592 P C -0.150 177.224 177.300 0.124 0.000 1.238 592 P CA -0.109 63.118 63.100 0.212 0.000 0.794 592 P CB 1.992 33.820 31.700 0.213 0.000 0.959 593 V N 1.392 121.304 119.914 -0.003 0.000 2.604 593 V HA 0.564 4.688 4.120 0.006 0.000 0.305 593 V C -0.581 175.392 176.094 -0.202 0.000 1.043 593 V CA -0.799 61.343 62.300 -0.264 0.000 0.888 593 V CB 1.722 33.349 31.823 -0.327 0.000 0.995 593 V HN 0.470 nan 8.190 nan 0.000 0.429 594 V N 4.769 124.525 119.914 -0.264 0.000 2.876 594 V HA 0.767 4.891 4.120 0.006 0.000 0.312 594 V C -0.764 175.212 176.094 -0.197 0.000 1.085 594 V CA -1.005 61.191 62.300 -0.174 0.000 0.945 594 V CB 2.139 33.895 31.823 -0.111 0.000 1.017 594 V HN 0.949 nan 8.190 nan 0.000 0.428 595 R N 3.315 123.731 120.500 -0.139 0.000 2.562 595 R HA 0.794 5.138 4.340 0.006 0.000 0.298 595 R C -1.439 174.809 176.300 -0.086 0.000 0.961 595 R CA -0.688 55.343 56.100 -0.114 0.000 0.881 595 R CB 2.043 32.293 30.300 -0.084 0.000 1.159 595 R HN 0.653 nan 8.270 nan 0.000 0.450 596 L N 2.792 123.967 121.223 -0.080 0.000 2.335 596 L HA 0.430 4.773 4.340 0.006 0.000 0.268 596 L C -1.573 175.276 176.870 -0.034 0.000 1.016 596 L CA -2.069 52.738 54.840 -0.055 0.000 0.805 596 L CB 1.376 43.388 42.059 -0.079 0.000 1.311 596 L HN 0.376 nan 8.230 nan 0.000 0.456 597 P HA -0.046 nan 4.420 nan 0.000 0.218 597 P C -0.393 176.902 177.300 -0.010 0.000 1.149 597 P CA 1.244 64.340 63.100 -0.007 0.000 0.817 597 P CB 0.285 31.988 31.700 0.006 0.000 0.785 598 R N -2.031 118.460 120.500 -0.013 0.000 2.837 598 R HA 0.552 4.896 4.340 0.006 0.000 0.271 598 R C 0.881 177.168 176.300 -0.022 0.000 0.993 598 R CA -0.540 55.553 56.100 -0.012 0.000 0.931 598 R CB 0.881 31.179 30.300 -0.004 0.000 1.206 598 R HN -0.148 nan 8.270 nan 0.000 0.474 599 A N 0.501 123.311 122.820 -0.017 0.000 2.019 599 A HA -0.128 4.196 4.320 0.006 0.000 0.219 599 A C 1.824 179.396 177.584 -0.019 0.000 1.164 599 A CA 1.434 53.459 52.037 -0.019 0.000 0.644 599 A CB -0.554 18.441 19.000 -0.008 0.000 0.805 599 A HN 0.729 nan 8.150 nan 0.000 0.449 600 C N -0.421 118.872 119.300 -0.011 0.000 2.440 600 C HA -0.061 4.402 4.460 0.006 0.000 0.278 600 C C 2.277 177.260 174.990 -0.011 0.000 1.295 600 C CA 0.972 59.988 59.018 -0.005 0.000 1.738 600 C CB -0.959 26.785 27.740 0.006 0.000 1.987 600 C HN 0.604 nan 8.230 nan 0.000 0.492 601 D N 0.976 121.364 120.400 -0.021 0.000 2.149 601 D HA -0.088 4.555 4.640 0.006 0.000 0.201 601 D C 2.314 178.547 176.300 -0.112 0.000 0.972 601 D CA 1.806 55.783 54.000 -0.039 0.000 0.835 601 D CB -0.494 40.291 40.800 -0.025 0.000 0.966 601 D HN 0.613 nan 8.370 nan 0.000 0.476 602 S N 0.693 116.331 115.700 -0.103 0.000 2.428 602 S HA 0.015 4.489 4.470 0.006 0.000 0.230 602 S C 2.132 176.668 174.600 -0.106 0.000 1.014 602 S CA 0.906 59.026 58.200 -0.134 0.000 0.957 602 S CB -0.068 63.071 63.200 -0.101 0.000 0.784 602 S HN 0.200 nan 8.310 nan 0.000 0.499 603 A N 1.616 124.399 122.820 -0.061 0.000 1.930 603 A HA -0.011 4.313 4.320 0.006 0.000 0.217 603 A C 2.167 179.740 177.584 -0.017 0.000 1.175 603 A CA 1.365 53.384 52.037 -0.031 0.000 0.627 603 A CB -0.720 18.274 19.000 -0.010 0.000 0.815 603 A HN 0.659 nan 8.150 nan 0.000 0.443 604 E N -0.187 119.998 120.200 -0.025 0.000 2.150 604 E HA -0.110 4.244 4.350 0.006 0.000 0.193 604 E C 1.764 178.360 176.600 -0.006 0.000 0.985 604 E CA 1.279 57.696 56.400 0.029 0.000 0.814 604 E CB -0.016 29.721 29.700 0.062 0.000 0.752 604 E HN 0.378 nan 8.360 nan 0.000 0.466 605 V N 1.210 120.971 119.914 -0.255 0.000 2.488 605 V HA -0.175 3.949 4.120 0.006 0.000 0.246 605 V C 2.429 178.518 176.094 -0.008 0.000 1.046 605 V CA 1.494 63.556 62.300 -0.396 0.000 1.053 605 V CB -0.387 31.028 31.823 -0.680 0.000 0.679 605 V HN 0.198 nan 8.190 nan 0.000 0.458 606 K N 0.512 120.897 120.400 -0.024 0.000 2.026 606 K HA -0.178 4.145 4.320 0.006 0.000 0.208 606 K C 2.197 178.831 176.600 0.057 0.000 1.048 606 K CA 1.650 57.944 56.287 0.011 0.000 0.929 606 K CB -0.281 32.207 32.500 -0.021 0.000 0.713 606 K HN 0.426 nan 8.250 nan 0.000 0.439 607 A N 0.202 123.069 122.820 0.079 0.000 1.930 607 A HA -0.186 4.138 4.320 0.006 0.000 0.217 607 A C 1.872 179.549 177.584 0.156 0.000 1.175 607 A CA 1.284 53.376 52.037 0.092 0.000 0.627 607 A CB -0.914 18.142 19.000 0.094 0.000 0.815 607 A HN 0.695 nan 8.150 nan 0.000 0.443 608 W N 0.428 121.773 121.300 0.074 0.000 2.388 608 W HA -0.067 4.597 4.660 0.006 0.000 0.294 608 W C 1.519 178.101 176.519 0.105 0.000 1.212 608 W CA 1.623 59.053 57.345 0.140 0.000 1.271 608 W CB -0.160 29.487 29.460 0.311 0.000 1.126 608 W HN 0.226 nan 8.180 nan 0.000 0.535 609 L N 0.350 121.720 121.223 0.246 0.000 2.376 609 L HA -0.066 4.278 4.340 0.006 0.000 0.219 609 L C 1.885 178.726 176.870 -0.048 0.000 1.133 609 L CA 1.108 55.996 54.840 0.080 0.000 0.816 609 L CB -0.467 41.698 42.059 0.177 0.000 0.933 609 L HN -0.009 nan 8.230 nan 0.000 0.449 610 E N -0.838 119.325 120.200 -0.060 0.000 2.400 610 E HA -0.022 4.332 4.350 0.006 0.000 0.195 610 E C 0.819 177.344 176.600 -0.125 0.000 1.012 610 E CA 0.215 56.552 56.400 -0.106 0.000 0.875 610 E CB 0.331 29.984 29.700 -0.078 0.000 0.859 610 E HN 0.408 nan 8.360 nan 0.000 0.498 611 T N -1.655 112.813 114.554 -0.144 0.000 2.926 611 T HA 0.023 4.377 4.350 0.006 0.000 0.307 611 T C 1.258 175.871 174.700 -0.146 0.000 1.059 611 T CA 0.024 62.036 62.100 -0.147 0.000 1.122 611 T CB 1.735 70.497 68.868 -0.177 0.000 0.972 611 T HN -0.099 nan 8.240 nan 0.000 0.545 612 S N 1.140 116.786 115.700 -0.089 0.000 2.374 612 S HA -0.196 4.278 4.470 0.006 0.000 0.227 612 S C 1.742 176.313 174.600 -0.049 0.000 1.037 612 S CA 1.879 60.057 58.200 -0.036 0.000 1.024 612 S CB -0.569 62.617 63.200 -0.023 0.000 0.861 612 S HN 0.840 nan 8.310 nan 0.000 0.456 613 E N 0.038 120.166 120.200 -0.119 0.000 2.230 613 E HA 0.162 4.516 4.350 0.006 0.000 0.192 613 E C 2.159 178.564 176.600 -0.326 0.000 0.987 613 E CA 0.762 57.078 56.400 -0.140 0.000 0.841 613 E CB -0.664 28.993 29.700 -0.072 0.000 0.783 613 E HN 0.585 nan 8.360 nan 0.000 0.481 614 G N 0.206 108.615 108.800 -0.652 0.000 2.394 614 G HA2 -0.249 3.715 3.960 0.006 0.000 0.215 614 G HA3 -0.249 3.715 3.960 0.006 0.000 0.215 614 G C 1.344 175.781 174.900 -0.772 0.000 1.165 614 G CA 0.265 44.489 45.100 -1.460 0.000 0.784 614 G HN 0.284 nan 8.290 nan 0.000 0.535 615 F N 2.456 122.110 119.950 -0.494 0.000 2.293 615 F HA 0.188 4.718 4.527 0.006 0.000 0.300 615 F C 2.604 178.313 175.800 -0.153 0.000 1.086 615 F CA 0.894 58.744 58.000 -0.251 0.000 1.375 615 F CB -0.036 38.853 39.000 -0.186 0.000 1.045 615 F HN 0.213 nan 8.300 nan 0.000 0.516 616 A N -0.397 122.296 122.820 -0.211 0.000 1.897 616 A HA -0.057 4.267 4.320 0.006 0.000 0.215 616 A C 2.264 179.741 177.584 -0.178 0.000 1.181 616 A CA 1.644 53.560 52.037 -0.201 0.000 0.620 616 A CB -1.237 17.718 19.000 -0.076 0.000 0.821 616 A HN 0.210 nan 8.150 nan 0.000 0.443 617 V N 0.484 120.313 119.914 -0.142 0.000 2.427 617 V HA -0.202 3.921 4.120 0.006 0.000 0.248 617 V C 2.373 178.448 176.094 -0.032 0.000 1.051 617 V CA 1.471 63.742 62.300 -0.047 0.000 1.048 617 V CB -0.564 31.259 31.823 0.000 0.000 0.666 617 V HN 0.487 nan 8.190 nan 0.000 0.456 618 I N 0.176 120.697 120.570 -0.082 0.000 2.277 618 I HA -0.166 4.008 4.170 0.006 0.000 0.243 618 I C 2.454 178.540 176.117 -0.050 0.000 1.094 618 I CA 1.590 62.901 61.300 0.017 0.000 1.393 618 I CB -0.995 37.058 38.000 0.088 0.000 1.078 618 I HN 0.348 nan 8.210 nan 0.000 0.417 619 K N 1.118 121.310 120.400 -0.347 0.000 2.074 619 K HA -0.256 4.068 4.320 0.006 0.000 0.209 619 K C 2.107 178.661 176.600 -0.076 0.000 1.048 619 K CA 1.792 57.869 56.287 -0.351 0.000 0.926 619 K CB -0.108 31.982 32.500 -0.683 0.000 0.713 619 K HN 0.236 nan 8.250 nan 0.000 0.444 620 E N -0.234 119.924 120.200 -0.070 0.000 2.106 620 E HA -0.166 4.188 4.350 0.006 0.000 0.192 620 E C 1.778 178.402 176.600 0.040 0.000 0.984 620 E CA 1.008 57.405 56.400 -0.006 0.000 0.806 620 E CB -0.064 29.630 29.700 -0.010 0.000 0.750 620 E HN 0.462 nan 8.360 nan 0.000 0.458 621 A N 0.662 123.520 122.820 0.063 0.000 1.873 621 A HA -0.146 4.178 4.320 0.006 0.000 0.215 621 A C 1.998 179.628 177.584 0.076 0.000 1.186 621 A CA 1.007 53.087 52.037 0.070 0.000 0.616 621 A CB -0.921 18.133 19.000 0.090 0.000 0.823 621 A HN 0.428 nan 8.150 nan 0.000 0.442 622 F N 1.176 121.114 119.950 -0.021 0.000 2.126 622 F HA -0.223 4.307 4.527 0.005 0.000 0.299 622 F C 1.546 177.335 175.800 -0.019 0.000 1.096 622 F CA 2.211 60.194 58.000 -0.029 0.000 1.255 622 F CB -0.025 38.982 39.000 0.012 0.000 0.997 622 F HN 0.239 nan 8.300 nan 0.000 0.479 623 D N -0.707 119.831 120.400 0.230 0.000 2.317 623 D HA -0.092 4.552 4.640 0.006 0.000 0.211 623 D C 2.413 178.730 176.300 0.028 0.000 0.966 623 D CA 1.229 55.321 54.000 0.153 0.000 0.876 623 D CB -0.369 40.505 40.800 0.124 0.000 0.927 623 D HN 0.375 nan 8.370 nan 0.000 0.519 624 S N -0.437 115.261 115.700 -0.003 0.000 2.461 624 S HA -0.121 4.353 4.470 0.006 0.000 0.228 624 S C 1.995 176.557 174.600 -0.064 0.000 1.005 624 S CA 1.319 59.502 58.200 -0.029 0.000 0.942 624 S CB -0.647 62.542 63.200 -0.018 0.000 0.776 624 S HN 0.325 nan 8.310 nan 0.000 0.514 625 T N -1.522 112.968 114.554 -0.107 0.000 2.985 625 T HA 0.199 4.553 4.350 0.006 0.000 0.266 625 T C 0.796 175.424 174.700 -0.121 0.000 1.076 625 T CA 0.682 62.703 62.100 -0.131 0.000 1.135 625 T CB -0.207 68.537 68.868 -0.206 0.000 0.890 625 T HN 0.345 nan 8.240 nan 0.000 0.480 626 S N 0.016 115.647 115.700 -0.116 0.000 2.564 626 S HA 0.461 4.935 4.470 0.006 0.000 0.274 626 S C 0.866 175.390 174.600 -0.126 0.000 1.124 626 S CA -0.998 57.138 58.200 -0.106 0.000 0.869 626 S CB 1.728 64.890 63.200 -0.064 0.000 1.105 626 S HN 0.487 nan 8.310 nan 0.000 0.472 627 R N 1.401 121.748 120.500 -0.255 0.000 2.148 627 R HA 0.065 4.409 4.340 0.006 0.000 0.227 627 R C 0.898 176.988 176.300 -0.350 0.000 1.103 627 R CA 1.720 57.596 56.100 -0.374 0.000 0.983 627 R CB -0.524 29.425 30.300 -0.586 0.000 0.874 627 R HN 0.584 nan 8.270 nan 0.000 0.451 628 F N 1.255 121.220 119.950 0.024 0.000 2.749 628 F HA 0.381 4.911 4.527 0.006 0.000 0.300 628 F C 0.987 176.836 175.800 0.081 0.000 1.103 628 F CA -0.541 57.485 58.000 0.044 0.000 1.342 628 F CB 0.370 39.392 39.000 0.037 0.000 1.098 628 F HN 0.023 nan 8.300 nan 0.000 0.586 629 A N 2.179 125.122 122.820 0.205 0.000 2.496 629 A HA 0.272 4.596 4.320 0.006 0.000 0.278 629 A C 0.339 178.094 177.584 0.286 0.000 1.137 629 A CA 0.188 52.380 52.037 0.258 0.000 0.805 629 A CB -0.299 18.753 19.000 0.086 0.000 1.077 629 A HN 0.365 nan 8.150 nan 0.000 0.513 630 R N 2.737 123.419 120.500 0.303 0.000 2.575 630 R HA 0.240 4.584 4.340 0.006 0.000 0.292 630 R C -1.553 174.826 176.300 0.132 0.000 1.246 630 R CA -0.760 55.457 56.100 0.194 0.000 0.973 630 R CB 1.388 31.779 30.300 0.151 0.000 1.187 630 R HN 0.666 nan 8.270 nan 0.000 0.478 631 L N 3.455 124.703 121.223 0.042 0.000 2.361 631 L HA 0.169 4.513 4.340 0.006 0.000 0.278 631 L C 0.198 177.128 176.870 0.099 0.000 1.113 631 L CA 0.417 55.182 54.840 -0.124 0.000 0.849 631 L CB 0.903 42.750 42.059 -0.353 0.000 1.155 631 L HN 0.483 nan 8.230 nan 0.000 0.452 632 Q N 3.198 123.055 119.800 0.096 0.000 2.272 632 Q HA 0.221 4.565 4.340 0.006 0.000 0.192 632 Q C -0.241 175.853 176.000 0.156 0.000 1.059 632 Q CA -0.542 55.340 55.803 0.132 0.000 1.084 632 Q CB 0.333 29.099 28.738 0.047 0.000 1.139 632 Q HN 0.466 nan 8.270 nan 0.000 0.593 633 K N 0.937 121.298 120.400 -0.066 0.000 2.485 633 K HA 0.007 4.331 4.320 0.006 0.000 0.277 633 K C -0.760 175.740 176.600 -0.166 0.000 0.990 633 K CA 0.095 56.180 56.287 -0.337 0.000 0.994 633 K CB 0.175 32.490 32.500 -0.308 0.000 0.906 633 K HN 0.422 nan 8.250 nan 0.000 0.488 634 L N 3.356 124.448 121.223 -0.218 0.000 2.395 634 L HA 0.165 4.509 4.340 0.006 0.000 0.269 634 L C 0.153 176.991 176.870 -0.053 0.000 1.133 634 L CA -0.304 54.474 54.840 -0.103 0.000 0.812 634 L CB 0.672 42.670 42.059 -0.101 0.000 1.125 634 L HN 0.709 nan 8.230 nan 0.000 0.452 635 H N 1.345 120.369 119.070 -0.076 0.000 2.646 635 H HA 0.390 4.950 4.556 0.007 0.000 0.328 635 H C -0.867 174.503 175.328 0.069 0.000 0.998 635 H CA -0.616 55.433 56.048 0.001 0.000 1.225 635 H CB 1.151 30.933 29.762 0.033 0.000 1.457 635 H HN 0.622 nan 8.280 nan 0.000 0.505 636 T N 2.210 116.800 114.554 0.059 0.000 2.824 636 T HA 0.528 4.882 4.350 0.006 0.000 0.282 636 T C -0.485 174.248 174.700 0.055 0.000 0.993 636 T CA -1.023 61.124 62.100 0.079 0.000 0.967 636 T CB 1.595 70.450 68.868 -0.022 0.000 0.960 636 T HN 0.421 nan 8.240 nan 0.000 0.441 637 S N 2.583 118.304 115.700 0.034 0.000 2.473 637 S HA 0.587 5.061 4.470 0.006 0.000 0.307 637 S C -0.217 174.391 174.600 0.014 0.000 1.094 637 S CA -0.748 57.454 58.200 0.003 0.000 1.070 637 S CB 0.639 63.832 63.200 -0.012 0.000 1.019 637 S HN 0.702 nan 8.310 nan 0.000 0.480 638 I N 2.411 122.998 120.570 0.028 0.000 2.428 638 I HA 0.568 4.741 4.170 0.006 0.000 0.296 638 I C 0.193 176.357 176.117 0.077 0.000 0.985 638 I CA -0.365 60.966 61.300 0.051 0.000 1.260 638 I CB 1.414 39.418 38.000 0.007 0.000 1.389 638 I HN 0.715 nan 8.210 nan 0.000 0.484 639 A N 4.947 127.845 122.820 0.131 0.000 2.943 639 A HA 0.678 5.002 4.320 0.006 0.000 0.327 639 A C 0.293 177.924 177.584 0.077 0.000 1.141 639 A CA 0.133 52.234 52.037 0.108 0.000 0.773 639 A CB 0.116 19.209 19.000 0.154 0.000 1.143 639 A HN 1.087 nan 8.150 nan 0.000 0.463 640 G N 2.483 111.305 108.800 0.037 0.000 2.514 640 G HA2 -0.323 3.641 3.960 0.006 0.000 0.265 640 G HA3 -0.323 3.641 3.960 0.006 0.000 0.265 640 G C 0.966 175.865 174.900 -0.002 0.000 1.150 640 G CA 0.528 45.638 45.100 0.017 0.000 0.959 640 G HN 1.551 nan 8.290 nan 0.000 0.556 641 R N 1.356 121.849 120.500 -0.012 0.000 2.313 641 R HA 0.163 4.506 4.340 0.006 0.000 0.199 641 R C 0.517 176.775 176.300 -0.070 0.000 0.958 641 R CA 0.523 56.601 56.100 -0.037 0.000 1.047 641 R CB -0.371 29.911 30.300 -0.030 0.000 0.955 641 R HN 0.496 nan 8.270 nan 0.000 0.481 642 N N 1.327 119.986 118.700 -0.068 0.000 2.513 642 N HA 0.199 4.943 4.740 0.006 0.000 0.274 642 N C -1.162 174.226 175.510 -0.204 0.000 1.189 642 N CA -0.390 52.554 53.050 -0.177 0.000 0.975 642 N CB 1.566 39.956 38.487 -0.162 0.000 1.157 642 N HN 0.017 nan 8.380 nan 0.000 0.465 643 L N 2.148 123.145 121.223 -0.377 0.000 2.476 643 L HA 0.382 4.726 4.340 0.006 0.000 0.269 643 L C -1.897 174.706 176.870 -0.444 0.000 0.965 643 L CA -0.592 54.084 54.840 -0.273 0.000 0.845 643 L CB 1.006 42.959 42.059 -0.177 0.000 1.259 643 L HN 0.385 nan 8.230 nan 0.000 0.403 644 Y N 5.944 126.111 120.300 -0.222 0.000 2.369 644 Y HA 0.608 5.160 4.550 0.003 0.000 0.337 644 Y C -0.146 175.625 175.900 -0.215 0.000 0.961 644 Y CA -0.510 57.403 58.100 -0.311 0.000 1.186 644 Y CB 1.199 39.192 38.460 -0.779 0.000 1.139 644 Y HN 0.406 nan 8.280 nan 0.000 0.494 645 I N 4.177 124.779 120.570 0.052 0.000 2.339 645 I HA 0.403 4.577 4.170 0.006 0.000 0.290 645 I C -0.007 176.154 176.117 0.075 0.000 0.994 645 I CA -0.740 60.557 61.300 -0.006 0.000 1.191 645 I CB 1.360 39.280 38.000 -0.134 0.000 1.343 645 I HN 0.443 nan 8.210 nan 0.000 0.458 646 R N 6.315 126.876 120.500 0.101 0.000 2.230 646 R HA 0.418 4.762 4.340 0.006 0.000 0.337 646 R C -1.178 175.097 176.300 -0.040 0.000 1.063 646 R CA -0.566 55.628 56.100 0.157 0.000 0.935 646 R CB 0.441 30.852 30.300 0.186 0.000 1.121 646 R HN 0.372 nan 8.270 nan 0.000 0.486 647 F N 2.051 122.073 119.950 0.120 0.000 2.399 647 F HA 0.215 4.745 4.527 0.005 0.000 0.342 647 F C 0.668 176.467 175.800 -0.003 0.000 1.106 647 F CA 0.178 58.187 58.000 0.016 0.000 1.196 647 F CB 1.188 40.228 39.000 0.066 0.000 1.163 647 F HN 0.346 nan 8.300 nan 0.000 0.547 648 Q N 2.114 121.955 119.800 0.069 0.000 2.289 648 Q HA 0.585 4.928 4.340 0.006 0.000 0.270 648 Q C -1.360 174.649 176.000 0.016 0.000 1.038 648 Q CA -0.557 55.282 55.803 0.060 0.000 0.812 648 Q CB 2.080 30.839 28.738 0.036 0.000 1.300 648 Q HN 0.717 nan 8.270 nan 0.000 0.427 649 S N 2.794 118.555 115.700 0.102 0.000 2.543 649 S HA 0.516 4.990 4.470 0.006 0.000 0.274 649 S C -1.261 173.426 174.600 0.145 0.000 1.149 649 S CA -0.794 57.490 58.200 0.140 0.000 0.866 649 S CB 1.232 64.604 63.200 0.286 0.000 1.111 649 S HN 0.701 nan 8.310 nan 0.000 0.457 650 R N 1.265 121.836 120.500 0.117 0.000 2.774 650 R HA 0.350 4.694 4.340 0.006 0.000 0.269 650 R C 0.468 176.829 176.300 0.102 0.000 1.068 650 R CA 0.495 56.641 56.100 0.076 0.000 1.180 650 R CB 0.380 30.707 30.300 0.046 0.000 1.077 650 R HN 0.812 nan 8.270 nan 0.000 0.513 651 S N -0.939 114.771 115.700 0.017 0.000 2.977 651 S HA 0.243 4.717 4.470 0.006 0.000 0.250 651 S C 0.811 175.279 174.600 -0.220 0.000 1.005 651 S CA -0.180 58.032 58.200 0.020 0.000 1.081 651 S CB 0.723 63.949 63.200 0.043 0.000 1.018 651 S HN 1.068 nan 8.310 nan 0.000 0.539 652 G N 3.126 111.614 108.800 -0.521 0.000 2.591 652 G HA2 -0.342 3.622 3.960 0.006 0.000 0.298 652 G HA3 -0.342 3.622 3.960 0.006 0.000 0.298 652 G C 0.194 174.829 174.900 -0.440 0.000 1.195 652 G CA 0.838 45.367 45.100 -0.952 0.000 0.989 652 G HN 0.472 nan 8.290 nan 0.000 0.551 653 D N 1.918 122.097 120.400 -0.368 0.000 2.360 653 D HA 0.419 5.063 4.640 0.006 0.000 0.210 653 D C 1.427 177.653 176.300 -0.123 0.000 1.047 653 D CA 0.809 54.696 54.000 -0.188 0.000 0.854 653 D CB 0.231 40.947 40.800 -0.140 0.000 0.936 653 D HN 0.745 nan 8.370 nan 0.000 0.514 654 A N 1.045 123.798 122.820 -0.110 0.000 2.332 654 A HA 0.180 4.504 4.320 0.006 0.000 0.258 654 A C 1.374 178.931 177.584 -0.046 0.000 1.087 654 A CA -0.356 51.649 52.037 -0.052 0.000 0.802 654 A CB 0.890 19.887 19.000 -0.006 0.000 1.042 654 A HN -0.006 nan 8.150 nan 0.000 0.489 655 M N 1.066 120.646 119.600 -0.034 0.000 2.108 655 M HA -0.054 4.430 4.480 0.006 0.000 0.261 655 M C 1.339 177.644 176.300 0.008 0.000 1.066 655 M CA 2.647 57.934 55.300 -0.022 0.000 1.107 655 M CB -0.527 32.060 32.600 -0.022 0.000 1.356 655 M HN 1.587 nan 8.290 nan 0.000 0.406 656 G N -1.162 107.651 108.800 0.021 0.000 2.184 656 G HA2 -0.200 3.764 3.960 0.006 0.000 0.206 656 G HA3 -0.200 3.764 3.960 0.006 0.000 0.206 656 G C 0.788 175.722 174.900 0.057 0.000 0.995 656 G CA 0.431 45.560 45.100 0.048 0.000 0.651 656 G HN 0.358 nan 8.290 nan 0.000 0.511 657 M N 0.462 120.090 119.600 0.046 0.000 2.117 657 M HA -0.038 4.446 4.480 0.006 0.000 0.262 657 M C 2.215 178.537 176.300 0.037 0.000 1.065 657 M CA 2.203 57.532 55.300 0.049 0.000 1.114 657 M CB -0.801 31.825 32.600 0.044 0.000 1.361 657 M HN 0.412 nan 8.290 nan 0.000 0.408 658 N N 0.479 119.194 118.700 0.025 0.000 2.171 658 N HA -0.133 4.610 4.740 0.006 0.000 0.184 658 N C 1.662 177.169 175.510 -0.006 0.000 1.021 658 N CA 1.255 54.310 53.050 0.010 0.000 0.854 658 N CB -0.227 38.266 38.487 0.010 0.000 0.994 658 N HN 0.165 nan 8.380 nan 0.000 0.426 659 M N -0.136 119.470 119.600 0.009 0.000 2.132 659 M HA -0.056 4.428 4.480 0.006 0.000 0.263 659 M C 1.293 177.558 176.300 -0.060 0.000 1.065 659 M CA 1.392 56.687 55.300 -0.008 0.000 1.122 659 M CB -0.362 32.270 32.600 0.053 0.000 1.365 659 M HN 0.214 nan 8.290 nan 0.000 0.411 660 I N -0.111 120.468 120.570 0.016 0.000 2.761 660 I HA -0.116 4.058 4.170 0.006 0.000 0.261 660 I C 2.408 178.514 176.117 -0.018 0.000 1.198 660 I CA 0.502 61.841 61.300 0.065 0.000 1.482 660 I CB -0.366 37.780 38.000 0.244 0.000 1.100 660 I HN 0.208 nan 8.210 nan 0.000 0.445 661 S N 0.317 116.003 115.700 -0.024 0.000 2.345 661 S HA -0.170 4.303 4.470 0.006 0.000 0.220 661 S C 2.045 176.573 174.600 -0.119 0.000 1.031 661 S CA 1.289 59.464 58.200 -0.042 0.000 0.996 661 S CB -0.077 63.115 63.200 -0.013 0.000 0.882 661 S HN 0.340 nan 8.310 nan 0.000 0.445 662 K N 0.295 120.611 120.400 -0.140 0.000 2.020 662 K HA -0.125 4.199 4.320 0.006 0.000 0.212 662 K C 2.272 178.691 176.600 -0.303 0.000 1.050 662 K CA 1.389 57.569 56.287 -0.178 0.000 0.929 662 K CB -0.653 31.754 32.500 -0.155 0.000 0.714 662 K HN 0.435 nan 8.250 nan 0.000 0.443 663 G N 0.173 108.654 108.800 -0.533 0.000 2.422 663 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 663 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 663 G C 1.467 175.927 174.900 -0.734 0.000 1.146 663 G CA 1.314 45.801 45.100 -1.022 0.000 0.769 663 G HN 0.242 nan 8.290 nan 0.000 0.547 664 T N 0.582 114.853 114.554 -0.472 0.000 2.674 664 T HA -0.120 4.233 4.350 0.006 0.000 0.265 664 T C 2.138 176.643 174.700 -0.326 0.000 1.039 664 T CA 1.618 63.416 62.100 -0.503 0.000 1.150 664 T CB -0.256 68.420 68.868 -0.321 0.000 0.864 664 T HN 0.643 nan 8.240 nan 0.000 0.427 665 E N 1.037 121.119 120.200 -0.197 0.000 2.065 665 E HA -0.299 4.055 4.350 0.006 0.000 0.201 665 E C 2.163 178.714 176.600 -0.082 0.000 1.016 665 E CA 1.729 58.064 56.400 -0.108 0.000 0.818 665 E CB -0.126 29.523 29.700 -0.086 0.000 0.749 665 E HN 0.286 nan 8.360 nan 0.000 0.453 666 K N 0.065 120.396 120.400 -0.114 0.000 2.057 666 K HA -0.036 4.288 4.320 0.006 0.000 0.206 666 K C 1.950 178.549 176.600 -0.002 0.000 1.050 666 K CA 1.301 57.553 56.287 -0.060 0.000 0.935 666 K CB -0.320 32.124 32.500 -0.093 0.000 0.715 666 K HN 0.269 nan 8.250 nan 0.000 0.439 667 A N 0.330 123.142 122.820 -0.013 0.000 1.972 667 A HA -0.080 4.244 4.320 0.006 0.000 0.219 667 A C 1.991 179.676 177.584 0.168 0.000 1.169 667 A CA 1.205 53.311 52.037 0.115 0.000 0.635 667 A CB -0.507 18.602 19.000 0.181 0.000 0.810 667 A HN 0.300 nan 8.150 nan 0.000 0.446 668 L N -0.860 120.422 121.223 0.099 0.000 2.313 668 L HA -0.046 4.298 4.340 0.006 0.000 0.214 668 L C 2.564 179.523 176.870 0.148 0.000 1.119 668 L CA 0.888 55.818 54.840 0.150 0.000 0.809 668 L CB -0.179 41.936 42.059 0.093 0.000 0.933 668 L HN 0.282 nan 8.230 nan 0.000 0.449 669 S N -0.235 115.537 115.700 0.121 0.000 2.406 669 S HA -0.146 4.328 4.470 0.006 0.000 0.228 669 S C 1.924 176.627 174.600 0.172 0.000 1.020 669 S CA 1.034 59.325 58.200 0.150 0.000 0.965 669 S CB 0.009 63.266 63.200 0.096 0.000 0.798 669 S HN 0.188 nan 8.310 nan 0.000 0.488 670 K N 1.518 122.014 120.400 0.160 0.000 2.155 670 K HA 0.130 4.454 4.320 0.006 0.000 0.203 670 K C 1.794 178.512 176.600 0.197 0.000 1.052 670 K CA 0.608 57.002 56.287 0.179 0.000 0.948 670 K CB -0.546 32.047 32.500 0.155 0.000 0.728 670 K HN 0.205 nan 8.250 nan 0.000 0.448 671 L N 0.467 121.812 121.223 0.203 0.000 2.093 671 L HA -0.121 4.223 4.340 0.006 0.000 0.208 671 L C 2.163 179.201 176.870 0.280 0.000 1.085 671 L CA 1.916 56.879 54.840 0.206 0.000 0.755 671 L CB -0.634 41.578 42.059 0.254 0.000 0.904 671 L HN 0.458 nan 8.230 nan 0.000 0.435 672 H N -1.007 118.147 119.070 0.140 0.000 2.421 672 H HA -0.143 4.418 4.556 0.008 0.000 0.298 672 H C 1.852 177.232 175.328 0.086 0.000 1.087 672 H CA 1.320 57.436 56.048 0.113 0.000 1.330 672 H CB 0.440 30.248 29.762 0.077 0.000 1.388 672 H HN 0.509 nan 8.280 nan 0.000 0.526 673 E N -0.245 120.025 120.200 0.116 0.000 2.150 673 E HA -0.171 4.182 4.350 0.006 0.000 0.193 673 E C 1.423 177.979 176.600 -0.074 0.000 0.985 673 E CA 0.899 57.298 56.400 -0.002 0.000 0.814 673 E CB 0.080 29.825 29.700 0.075 0.000 0.752 673 E HN 0.567 nan 8.360 nan 0.000 0.466 674 Y N -1.061 119.067 120.300 -0.287 0.000 2.475 674 Y HA 0.060 4.614 4.550 0.006 0.000 0.289 674 Y C 0.343 175.693 175.900 -0.918 0.000 1.121 674 Y CA 0.502 58.202 58.100 -0.667 0.000 1.257 674 Y CB 0.445 38.282 38.460 -1.037 0.000 1.026 674 Y HN -0.103 nan 8.280 nan 0.000 0.555 675 F N 0.650 120.583 119.950 -0.028 0.000 2.809 675 F HA 0.326 4.857 4.527 0.007 0.000 0.369 675 F C -1.915 173.931 175.800 0.076 0.000 1.225 675 F CA -2.102 55.883 58.000 -0.025 0.000 1.201 675 F CB 1.285 40.252 39.000 -0.055 0.000 1.527 675 F HN -0.196 nan 8.300 nan 0.000 0.565 676 P HA -0.153 nan 4.420 nan 0.000 0.218 676 P C 0.707 178.148 177.300 0.236 0.000 1.149 676 P CA 1.436 64.586 63.100 0.084 0.000 0.817 676 P CB 0.337 32.004 31.700 -0.055 0.000 0.785 677 E N -0.894 119.410 120.200 0.173 0.000 2.516 677 E HA 0.022 4.375 4.350 0.006 0.000 0.199 677 E C 1.022 177.684 176.600 0.104 0.000 1.069 677 E CA -0.138 56.337 56.400 0.125 0.000 0.876 677 E CB -0.346 29.403 29.700 0.083 0.000 0.843 677 E HN 0.282 nan 8.360 nan 0.000 0.530 678 M N 2.508 122.191 119.600 0.138 0.000 2.220 678 M HA -0.003 4.481 4.480 0.006 0.000 0.343 678 M C -0.089 176.152 176.300 -0.098 0.000 1.470 678 M CA 0.001 55.314 55.300 0.021 0.000 1.161 678 M CB 0.472 33.098 32.600 0.043 0.000 1.737 678 M HN -0.066 nan 8.290 nan 0.000 0.464 679 Q N 5.316 125.064 119.800 -0.087 0.000 2.314 679 Q HA 0.300 4.644 4.340 0.006 0.000 0.258 679 Q C -1.365 174.555 176.000 -0.134 0.000 0.954 679 Q CA -0.206 55.529 55.803 -0.114 0.000 0.890 679 Q CB 0.811 29.510 28.738 -0.065 0.000 1.210 679 Q HN 0.797 nan 8.270 nan 0.000 0.410 680 I N 6.114 126.594 120.570 -0.150 0.000 2.287 680 I HA -0.000 4.173 4.170 0.006 0.000 0.290 680 I C 0.871 176.948 176.117 -0.067 0.000 1.069 680 I CA -0.291 60.946 61.300 -0.106 0.000 1.237 680 I CB 0.758 38.694 38.000 -0.106 0.000 1.418 680 I HN 0.822 nan 8.210 nan 0.000 0.481 681 L N 6.118 127.305 121.223 -0.061 0.000 2.049 681 L HA 0.247 4.591 4.340 0.006 0.000 0.203 681 L C 0.827 177.687 176.870 -0.017 0.000 1.074 681 L CA 1.041 55.855 54.840 -0.043 0.000 0.749 681 L CB 0.244 42.268 42.059 -0.058 0.000 0.907 681 L HN 0.708 nan 8.230 nan 0.000 0.439 682 A N -2.066 120.750 122.820 -0.006 0.000 2.566 682 A HA 0.317 4.640 4.320 0.006 0.000 0.297 682 A C 0.129 177.739 177.584 0.042 0.000 1.059 682 A CA -0.289 51.761 52.037 0.022 0.000 0.691 682 A CB 1.040 20.063 19.000 0.038 0.000 1.282 682 A HN -0.096 nan 8.150 nan 0.000 0.401 683 V N 1.227 121.169 119.914 0.047 0.000 2.759 683 V HA 0.054 4.178 4.120 0.006 0.000 0.256 683 V C 0.921 177.077 176.094 0.104 0.000 1.080 683 V CA 2.595 64.933 62.300 0.064 0.000 1.101 683 V CB 0.151 31.999 31.823 0.041 0.000 0.698 683 V HN 1.206 nan 8.190 nan 0.000 0.477 684 S N -0.567 115.195 115.700 0.104 0.000 2.707 684 S HA 0.608 5.081 4.470 0.006 0.000 0.312 684 S C 0.413 175.104 174.600 0.151 0.000 1.116 684 S CA -0.017 58.266 58.200 0.138 0.000 1.078 684 S CB 1.260 64.529 63.200 0.115 0.000 0.997 684 S HN 0.444 nan 8.310 nan 0.000 0.477 685 G N 3.139 112.070 108.800 0.218 0.000 3.591 685 G HA2 0.198 4.161 3.960 0.006 0.000 0.282 685 G HA3 0.198 4.161 3.960 0.006 0.000 0.282 685 G C 0.393 175.478 174.900 0.308 0.000 1.238 685 G CA -0.612 44.663 45.100 0.292 0.000 0.993 685 G HN 0.851 nan 8.290 nan 0.000 0.542 686 N N -1.394 117.433 118.700 0.212 0.000 2.708 686 N HA -0.243 4.500 4.740 0.006 0.000 0.251 686 N C 0.322 175.944 175.510 0.186 0.000 1.123 686 N CA 0.850 53.994 53.050 0.157 0.000 0.739 686 N CB -1.481 37.071 38.487 0.108 0.000 1.113 686 N HN 0.567 nan 8.380 nan 0.000 0.561 687 Y N -0.482 119.871 120.300 0.087 0.000 2.457 687 Y HA 0.205 4.758 4.550 0.004 0.000 0.263 687 Y C 1.776 177.703 175.900 0.045 0.000 1.164 687 Y CA -0.062 58.066 58.100 0.047 0.000 1.274 687 Y CB 0.111 38.646 38.460 0.124 0.000 1.097 687 Y HN 0.359 nan 8.280 nan 0.000 0.523 688 C N -0.796 118.557 119.300 0.089 0.000 2.442 688 C HA -0.059 4.405 4.460 0.006 0.000 0.279 688 C C 1.189 176.145 174.990 -0.057 0.000 1.237 688 C CA 1.041 60.084 59.018 0.042 0.000 1.722 688 C CB -1.238 26.556 27.740 0.090 0.000 2.056 688 C HN 0.314 nan 8.230 nan 0.000 0.469 689 T N 0.688 115.210 114.554 -0.053 0.000 2.859 689 T HA 0.403 4.757 4.350 0.006 0.000 0.281 689 T C -1.065 173.648 174.700 0.021 0.000 1.005 689 T CA 0.061 62.159 62.100 -0.003 0.000 1.025 689 T CB 1.503 70.359 68.868 -0.021 0.000 0.977 689 T HN 0.289 nan 8.240 nan 0.000 0.458 690 D N 1.759 122.184 120.400 0.042 0.000 2.280 690 D HA 0.324 4.968 4.640 0.006 0.000 0.236 690 D C 0.011 176.334 176.300 0.039 0.000 1.082 690 D CA -0.472 53.555 54.000 0.046 0.000 0.834 690 D CB 0.451 41.285 40.800 0.058 0.000 1.100 690 D HN 0.496 nan 8.370 nan 0.000 0.486 691 K N 0.839 121.259 120.400 0.035 0.000 3.209 691 K HA -0.244 4.079 4.320 0.006 0.000 0.289 691 K C -0.572 176.037 176.600 0.016 0.000 1.191 691 K CA 0.795 57.098 56.287 0.027 0.000 0.851 691 K CB -0.925 31.595 32.500 0.033 0.000 1.242 691 K HN 0.314 nan 8.250 nan 0.000 0.480 692 K N 0.197 120.604 120.400 0.013 0.000 2.426 692 K HA 0.356 4.680 4.320 0.006 0.000 0.251 692 K C -2.691 173.905 176.600 -0.007 0.000 0.941 692 K CA -2.138 54.150 56.287 0.003 0.000 0.808 692 K CB 1.477 33.983 32.500 0.009 0.000 1.265 692 K HN -0.230 nan 8.250 nan 0.000 0.432 693 P HA 0.209 nan 4.420 nan 0.000 0.267 693 P C -1.391 175.893 177.300 -0.026 0.000 1.205 693 P CA -0.279 62.802 63.100 -0.032 0.000 0.765 693 P CB 0.919 32.588 31.700 -0.052 0.000 0.828 694 A N 2.543 125.352 122.820 -0.019 0.000 2.532 694 A HA 0.546 4.870 4.320 0.006 0.000 0.296 694 A C 0.789 178.376 177.584 0.006 0.000 1.058 694 A CA -0.126 51.899 52.037 -0.019 0.000 0.729 694 A CB 1.007 19.987 19.000 -0.033 0.000 1.285 694 A HN 0.378 nan 8.150 nan 0.000 0.396 695 A N 1.839 124.666 122.820 0.012 0.000 2.067 695 A HA -0.006 4.318 4.320 0.006 0.000 0.219 695 A C 1.711 179.338 177.584 0.072 0.000 1.158 695 A CA 1.679 53.764 52.037 0.079 0.000 0.661 695 A CB -0.529 18.511 19.000 0.066 0.000 0.801 695 A HN 1.265 nan 8.150 nan 0.000 0.452 696 I N -0.189 120.352 120.570 -0.048 0.000 2.361 696 I HA -0.260 3.914 4.170 0.006 0.000 0.251 696 I C 1.720 177.774 176.117 -0.105 0.000 1.133 696 I CA 1.468 62.673 61.300 -0.157 0.000 1.413 696 I CB -0.125 37.639 38.000 -0.393 0.000 1.073 696 I HN 0.274 nan 8.210 nan 0.000 0.424 697 N N 0.275 118.956 118.700 -0.031 0.000 2.270 697 N HA -0.229 4.515 4.740 0.006 0.000 0.181 697 N C 1.450 177.020 175.510 0.099 0.000 1.016 697 N CA 1.201 54.261 53.050 0.016 0.000 0.870 697 N CB -0.537 37.974 38.487 0.040 0.000 0.979 697 N HN 0.605 nan 8.380 nan 0.000 0.431 698 W N 1.264 122.535 121.300 -0.048 0.000 2.388 698 W HA -0.017 4.647 4.660 0.007 0.000 0.294 698 W C 1.212 177.716 176.519 -0.025 0.000 1.212 698 W CA 0.787 58.120 57.345 -0.020 0.000 1.271 698 W CB 0.085 29.548 29.460 0.005 0.000 1.126 698 W HN -0.001 nan 8.180 nan 0.000 0.535 699 I N -0.253 120.305 120.570 -0.020 0.000 2.681 699 I HA -0.122 4.051 4.170 0.006 0.000 0.247 699 I C 2.339 178.382 176.117 -0.123 0.000 1.091 699 I CA 0.565 61.799 61.300 -0.110 0.000 1.442 699 I CB -0.671 37.330 38.000 0.002 0.000 1.219 699 I HN -0.314 nan 8.210 nan 0.000 0.451 700 E N 1.305 121.444 120.200 -0.103 0.000 2.208 700 E HA 0.096 4.450 4.350 0.006 0.000 0.193 700 E C 0.971 177.512 176.600 -0.098 0.000 0.988 700 E CA 0.814 57.150 56.400 -0.107 0.000 0.828 700 E CB -0.243 29.359 29.700 -0.163 0.000 0.763 700 E HN 0.476 nan 8.360 nan 0.000 0.478 701 G N 1.036 109.779 108.800 -0.095 0.000 2.730 701 G HA2 -0.236 3.728 3.960 0.006 0.000 0.686 701 G HA3 -0.236 3.728 3.960 0.006 0.000 0.686 701 G C -0.517 174.355 174.900 -0.046 0.000 1.343 701 G CA -0.061 44.995 45.100 -0.072 0.000 0.826 701 G HN 0.227 nan 8.290 nan 0.000 0.582 702 R N 0.339 120.827 120.500 -0.020 0.000 2.563 702 R HA 0.580 4.923 4.340 0.006 0.000 0.262 702 R C 0.938 177.247 176.300 0.015 0.000 1.128 702 R CA 0.817 56.916 56.100 -0.001 0.000 0.969 702 R CB 1.012 31.314 30.300 0.004 0.000 1.251 702 R HN 2.827 nan 8.270 nan 0.000 0.442 703 G N 3.459 112.271 108.800 0.020 0.000 2.556 703 G HA2 -0.278 3.686 3.960 0.006 0.000 0.283 703 G HA3 -0.278 3.686 3.960 0.006 0.000 0.283 703 G C -1.129 173.774 174.900 0.005 0.000 1.177 703 G CA -0.011 45.101 45.100 0.019 0.000 0.978 703 G HN 0.473 nan 8.290 nan 0.000 0.554 704 K N 1.600 122.003 120.400 0.005 0.000 2.267 704 K HA 0.530 4.854 4.320 0.006 0.000 0.282 704 K C -0.196 176.397 176.600 -0.012 0.000 1.078 704 K CA -0.165 56.118 56.287 -0.007 0.000 0.903 704 K CB 1.370 33.863 32.500 -0.010 0.000 1.111 704 K HN 0.443 nan 8.250 nan 0.000 0.475 705 S N 1.732 117.415 115.700 -0.028 0.000 2.523 705 S HA 0.416 4.890 4.470 0.006 0.000 0.275 705 S C 0.103 174.678 174.600 -0.041 0.000 1.281 705 S CA -0.732 57.440 58.200 -0.047 0.000 1.050 705 S CB 0.843 64.001 63.200 -0.070 0.000 0.937 705 S HN 0.299 nan 8.310 nan 0.000 0.492 706 V N 3.067 122.956 119.914 -0.042 0.000 2.971 706 V HA 0.654 4.777 4.120 0.006 0.000 0.309 706 V C -0.567 175.506 176.094 -0.035 0.000 1.130 706 V CA -0.781 61.499 62.300 -0.033 0.000 0.964 706 V CB 2.032 33.840 31.823 -0.024 0.000 1.029 706 V HN 0.611 nan 8.190 nan 0.000 0.427 707 V N 2.766 122.663 119.914 -0.028 0.000 2.823 707 V HA 0.850 4.974 4.120 0.006 0.000 0.312 707 V C -1.020 175.064 176.094 -0.016 0.000 1.072 707 V CA -0.195 62.093 62.300 -0.021 0.000 0.937 707 V CB 2.002 33.815 31.823 -0.016 0.000 1.013 707 V HN 1.176 nan 8.190 nan 0.000 0.430 708 C N 5.064 124.352 119.300 -0.020 0.000 2.994 708 C HA 0.932 5.395 4.460 0.006 0.000 0.305 708 C C -1.004 173.953 174.990 -0.055 0.000 1.251 708 C CA 0.036 59.038 59.018 -0.028 0.000 1.478 708 C CB 1.531 29.251 27.740 -0.033 0.000 1.922 708 C HN 1.143 nan 8.230 nan 0.000 0.472 709 E N 2.633 122.795 120.200 -0.063 0.000 2.437 709 E HA 0.805 5.159 4.350 0.006 0.000 0.280 709 E C -1.352 175.181 176.600 -0.111 0.000 1.044 709 E CA -0.790 55.523 56.400 -0.144 0.000 0.826 709 E CB 1.766 31.428 29.700 -0.063 0.000 1.358 709 E HN 1.446 nan 8.360 nan 0.000 0.459 710 A N 0.658 123.367 122.820 -0.184 0.000 2.585 710 A HA 0.476 4.800 4.320 0.006 0.000 0.299 710 A C -1.617 175.923 177.584 -0.074 0.000 1.047 710 A CA -0.674 51.316 52.037 -0.078 0.000 0.723 710 A CB 1.431 20.397 19.000 -0.056 0.000 1.275 710 A HN 0.368 nan 8.150 nan 0.000 0.408 711 V N 3.255 123.187 119.914 0.029 0.000 2.439 711 V HA 0.470 4.593 4.120 0.006 0.000 0.282 711 V C -0.387 175.727 176.094 0.032 0.000 1.039 711 V CA -0.497 61.842 62.300 0.065 0.000 0.913 711 V CB 1.388 33.279 31.823 0.112 0.000 0.983 711 V HN 0.636 nan 8.190 nan 0.000 0.460 712 I N 6.589 127.176 120.570 0.028 0.000 2.354 712 I HA 0.402 4.576 4.170 0.006 0.000 0.286 712 I C -2.356 173.778 176.117 0.028 0.000 1.007 712 I CA -2.839 58.473 61.300 0.021 0.000 1.167 712 I CB 1.230 39.237 38.000 0.012 0.000 1.320 712 I HN 0.367 nan 8.210 nan 0.000 0.458 713 P HA 0.040 nan 4.420 nan 0.000 0.269 713 P C 0.763 178.077 177.300 0.023 0.000 1.211 713 P CA 0.116 63.231 63.100 0.025 0.000 0.781 713 P CB 0.922 32.635 31.700 0.021 0.000 0.877 714 A N 2.745 125.578 122.820 0.022 0.000 1.902 714 A HA -0.228 4.095 4.320 0.006 0.000 0.217 714 A C 2.092 179.686 177.584 0.017 0.000 1.181 714 A CA 1.775 53.824 52.037 0.020 0.000 0.623 714 A CB -1.128 17.883 19.000 0.018 0.000 0.818 714 A HN 0.579 nan 8.150 nan 0.000 0.443 715 K N -0.260 120.149 120.400 0.015 0.000 2.103 715 K HA -0.110 4.214 4.320 0.006 0.000 0.207 715 K C 1.749 178.358 176.600 0.014 0.000 1.048 715 K CA 1.657 57.953 56.287 0.014 0.000 0.930 715 K CB -0.233 32.275 32.500 0.012 0.000 0.716 715 K HN 0.276 nan 8.250 nan 0.000 0.444 716 V N 0.638 120.561 119.914 0.015 0.000 2.515 716 V HA -0.183 3.941 4.120 0.006 0.000 0.250 716 V C 2.218 178.322 176.094 0.017 0.000 1.058 716 V CA 1.243 63.552 62.300 0.015 0.000 1.064 716 V CB 0.011 31.843 31.823 0.015 0.000 0.675 716 V HN 0.138 nan 8.190 nan 0.000 0.461 717 V N -0.052 119.873 119.914 0.018 0.000 2.427 717 V HA -0.174 3.949 4.120 0.006 0.000 0.248 717 V C 2.498 178.604 176.094 0.019 0.000 1.051 717 V CA 1.763 64.075 62.300 0.019 0.000 1.048 717 V CB -0.755 31.081 31.823 0.021 0.000 0.666 717 V HN 0.465 nan 8.190 nan 0.000 0.456 718 R N -0.374 120.137 120.500 0.017 0.000 2.153 718 R HA -0.017 4.327 4.340 0.006 0.000 0.218 718 R C 2.071 178.381 176.300 0.017 0.000 1.072 718 R CA 1.043 57.153 56.100 0.016 0.000 0.990 718 R CB 0.033 30.341 30.300 0.014 0.000 0.889 718 R HN 0.614 nan 8.270 nan 0.000 0.452 719 E N -0.478 119.731 120.200 0.016 0.000 2.290 719 E HA 0.005 4.359 4.350 0.006 0.000 0.199 719 E C 1.824 178.433 176.600 0.016 0.000 0.912 719 E CA 0.341 56.750 56.400 0.015 0.000 0.924 719 E CB 0.527 30.235 29.700 0.013 0.000 0.901 719 E HN -0.001 nan 8.360 nan 0.000 0.487 720 V N 1.281 121.205 119.914 0.016 0.000 2.426 720 V HA -0.084 4.040 4.120 0.006 0.000 0.242 720 V C 2.003 178.108 176.094 0.019 0.000 1.036 720 V CA 1.162 63.472 62.300 0.016 0.000 1.044 720 V CB -0.122 31.709 31.823 0.015 0.000 0.688 720 V HN 0.187 nan 8.190 nan 0.000 0.462 721 L N -0.532 120.705 121.223 0.022 0.000 2.585 721 L HA 0.227 4.571 4.340 0.006 0.000 0.226 721 L C 0.514 177.406 176.870 0.037 0.000 1.113 721 L CA -0.014 54.842 54.840 0.027 0.000 0.876 721 L CB -0.070 42.004 42.059 0.025 0.000 1.072 721 L HN 0.208 nan 8.230 nan 0.000 0.468 722 K N 0.967 121.388 120.400 0.034 0.000 3.150 722 K HA -0.171 4.153 4.320 0.006 0.000 0.267 722 K C 0.034 176.655 176.600 0.034 0.000 1.028 722 K CA 0.886 57.196 56.287 0.038 0.000 0.753 722 K CB -2.277 30.259 32.500 0.059 0.000 1.288 722 K HN 0.457 nan 8.250 nan 0.000 0.473 723 T N -1.702 112.867 114.554 0.026 0.000 2.649 723 T HA 0.547 4.900 4.350 0.006 0.000 0.305 723 T C -1.128 173.583 174.700 0.017 0.000 1.409 723 T CA 0.244 62.356 62.100 0.020 0.000 1.021 723 T CB 1.597 70.481 68.868 0.025 0.000 1.726 723 T HN 0.308 nan 8.240 nan 0.000 0.475 724 T N -1.095 113.469 114.554 0.016 0.000 2.942 724 T HA 0.493 4.847 4.350 0.006 0.000 0.289 724 T C 1.125 175.837 174.700 0.020 0.000 1.044 724 T CA -0.182 61.928 62.100 0.017 0.000 1.023 724 T CB 1.036 69.912 68.868 0.014 0.000 1.123 724 T HN 0.465 nan 8.240 nan 0.000 0.512 725 T N 0.280 114.848 114.554 0.022 0.000 2.788 725 T HA -0.080 4.274 4.350 0.006 0.000 0.268 725 T C 1.653 176.369 174.700 0.027 0.000 1.044 725 T CA 1.331 63.447 62.100 0.027 0.000 1.139 725 T CB -0.278 68.609 68.868 0.031 0.000 0.867 725 T HN 0.739 nan 8.240 nan 0.000 0.454 726 E N 0.558 120.772 120.200 0.022 0.000 2.152 726 E HA -0.041 4.313 4.350 0.006 0.000 0.192 726 E C 2.367 178.979 176.600 0.019 0.000 0.983 726 E CA 0.844 57.256 56.400 0.020 0.000 0.818 726 E CB -0.067 29.642 29.700 0.016 0.000 0.758 726 E HN 0.480 nan 8.360 nan 0.000 0.467 727 A N 0.787 123.617 122.820 0.017 0.000 1.929 727 A HA -0.099 4.225 4.320 0.006 0.000 0.216 727 A C 2.142 179.738 177.584 0.020 0.000 1.176 727 A CA 0.823 52.869 52.037 0.015 0.000 0.628 727 A CB -0.246 18.761 19.000 0.011 0.000 0.816 727 A HN 0.178 nan 8.150 nan 0.000 0.444 728 M N -0.447 119.167 119.600 0.023 0.000 2.086 728 M HA -0.075 4.409 4.480 0.006 0.000 0.261 728 M C 2.174 178.492 176.300 0.030 0.000 1.067 728 M CA 1.410 56.726 55.300 0.027 0.000 1.116 728 M CB -1.016 31.601 32.600 0.028 0.000 1.348 728 M HN 0.406 nan 8.290 nan 0.000 0.407 729 I N 0.012 120.602 120.570 0.032 0.000 2.264 729 I HA -0.300 3.874 4.170 0.006 0.000 0.248 729 I C 2.518 178.654 176.117 0.032 0.000 1.111 729 I CA 1.386 62.708 61.300 0.037 0.000 1.382 729 I CB -0.376 37.646 38.000 0.038 0.000 1.060 729 I HN 0.407 nan 8.210 nan 0.000 0.418 730 E N 0.614 120.829 120.200 0.026 0.000 2.106 730 E HA -0.162 4.192 4.350 0.006 0.000 0.192 730 E C 2.260 178.874 176.600 0.023 0.000 0.984 730 E CA 1.115 57.528 56.400 0.022 0.000 0.806 730 E CB 0.234 29.944 29.700 0.017 0.000 0.750 730 E HN 0.271 nan 8.360 nan 0.000 0.458 731 V N 1.224 121.152 119.914 0.024 0.000 2.453 731 V HA -0.189 3.934 4.120 0.006 0.000 0.247 731 V C 2.160 178.273 176.094 0.031 0.000 1.048 731 V CA 1.908 64.222 62.300 0.024 0.000 1.049 731 V CB -0.697 31.139 31.823 0.022 0.000 0.672 731 V HN 0.333 nan 8.190 nan 0.000 0.457 732 N N 0.262 118.984 118.700 0.037 0.000 2.135 732 N HA -0.090 4.653 4.740 0.006 0.000 0.186 732 N C 1.705 177.247 175.510 0.053 0.000 1.027 732 N CA 1.361 54.440 53.050 0.047 0.000 0.849 732 N CB -0.180 38.336 38.487 0.048 0.000 1.002 732 N HN 0.411 nan 8.380 nan 0.000 0.425 733 I N 0.638 121.236 120.570 0.046 0.000 2.091 733 I HA -0.299 3.875 4.170 0.006 0.000 0.239 733 I C 1.392 177.537 176.117 0.047 0.000 1.061 733 I CA 1.176 62.503 61.300 0.045 0.000 1.317 733 I CB -0.296 37.725 38.000 0.035 0.000 1.031 733 I HN 0.301 nan 8.210 nan 0.000 0.401 734 N N 0.052 118.775 118.700 0.037 0.000 2.412 734 N HA -0.074 4.670 4.740 0.006 0.000 0.184 734 N C 1.513 177.041 175.510 0.031 0.000 1.101 734 N CA 0.536 53.605 53.050 0.032 0.000 0.881 734 N CB 0.351 38.851 38.487 0.022 0.000 0.969 734 N HN 0.466 nan 8.380 nan 0.000 0.459 735 K N 0.774 121.195 120.400 0.035 0.000 2.214 735 K HA 0.130 4.454 4.320 0.006 0.000 0.210 735 K C 1.013 177.638 176.600 0.042 0.000 1.036 735 K CA 0.197 56.501 56.287 0.029 0.000 0.958 735 K CB 0.213 32.728 32.500 0.024 0.000 0.973 735 K HN -0.159 nan 8.250 nan 0.000 0.466 736 N N 0.956 119.695 118.700 0.065 0.000 2.396 736 N HA -0.025 4.718 4.740 0.006 0.000 0.180 736 N C 1.650 177.281 175.510 0.201 0.000 1.028 736 N CA 0.865 53.976 53.050 0.102 0.000 0.893 736 N CB 0.153 38.703 38.487 0.106 0.000 0.967 736 N HN 0.248 nan 8.380 nan 0.000 0.440 737 L N -1.066 120.259 121.223 0.169 0.000 2.488 737 L HA 0.156 4.500 4.340 0.006 0.000 0.186 737 L C 1.996 178.969 176.870 0.171 0.000 1.124 737 L CA 0.215 55.183 54.840 0.214 0.000 0.838 737 L CB -0.570 41.548 42.059 0.099 0.000 1.107 737 L HN -0.175 nan 8.230 nan 0.000 0.494 738 V N 0.717 120.688 119.914 0.094 0.000 2.307 738 V HA -0.142 3.981 4.120 0.006 0.000 0.245 738 V C 2.620 178.744 176.094 0.050 0.000 1.045 738 V CA 2.078 64.417 62.300 0.066 0.000 1.024 738 V CB -1.427 30.420 31.823 0.041 0.000 0.651 738 V HN 0.574 nan 8.190 nan 0.000 0.449 739 G N -0.131 108.691 108.800 0.037 0.000 2.459 739 G HA2 -0.259 3.705 3.960 0.006 0.000 0.217 739 G HA3 -0.259 3.705 3.960 0.006 0.000 0.217 739 G C 1.832 176.720 174.900 -0.019 0.000 1.183 739 G CA 1.295 46.400 45.100 0.007 0.000 0.776 739 G HN 0.515 nan 8.290 nan 0.000 0.552 740 S N 1.046 116.726 115.700 -0.033 0.000 2.399 740 S HA 0.026 4.500 4.470 0.006 0.000 0.231 740 S C 2.732 177.261 174.600 -0.118 0.000 1.022 740 S CA 1.122 59.229 58.200 -0.155 0.000 0.983 740 S CB -0.305 62.681 63.200 -0.358 0.000 0.803 740 S HN 0.611 nan 8.310 nan 0.000 0.480 741 A N 1.791 124.634 122.820 0.039 0.000 1.898 741 A HA -0.052 4.272 4.320 0.006 0.000 0.216 741 A C 2.015 179.607 177.584 0.014 0.000 1.181 741 A CA 1.358 53.442 52.037 0.079 0.000 0.620 741 A CB -0.496 18.579 19.000 0.125 0.000 0.819 741 A HN 0.357 nan 8.150 nan 0.000 0.442 742 M N -0.335 119.267 119.600 0.004 0.000 2.374 742 M HA 0.023 4.507 4.480 0.006 0.000 0.264 742 M C 2.073 178.357 176.300 -0.028 0.000 1.067 742 M CA 1.003 56.298 55.300 -0.008 0.000 1.103 742 M CB -1.408 31.189 32.600 -0.005 0.000 1.402 742 M HN 0.470 nan 8.290 nan 0.000 0.444 743 A N -0.851 121.939 122.820 -0.051 0.000 2.275 743 A HA 0.481 4.804 4.320 0.006 0.000 0.212 743 A C 1.445 178.980 177.584 -0.083 0.000 1.201 743 A CA 0.612 52.608 52.037 -0.069 0.000 0.843 743 A CB -0.617 18.331 19.000 -0.088 0.000 0.873 743 A HN 0.594 nan 8.150 nan 0.000 0.492 744 G N -0.137 108.616 108.800 -0.079 0.000 2.289 744 G HA2 -0.166 3.798 3.960 0.006 0.000 0.280 744 G HA3 -0.166 3.798 3.960 0.006 0.000 0.280 744 G C 0.124 174.942 174.900 -0.137 0.000 1.089 744 G CA 0.475 45.527 45.100 -0.080 0.000 0.939 744 G HN 0.896 nan 8.290 nan 0.000 0.499 745 S N -0.280 115.289 115.700 -0.219 0.000 2.499 745 S HA 0.686 5.160 4.470 0.006 0.000 0.279 745 S C 0.593 174.965 174.600 -0.381 0.000 1.219 745 S CA -0.789 57.185 58.200 -0.375 0.000 1.062 745 S CB 0.269 63.093 63.200 -0.626 0.000 0.978 745 S HN 0.364 nan 8.310 nan 0.000 0.489 746 I N 4.706 125.065 120.570 -0.352 0.000 2.359 746 I HA 0.357 4.531 4.170 0.006 0.000 0.284 746 I C 1.310 177.062 176.117 -0.608 0.000 1.018 746 I CA 0.132 61.210 61.300 -0.370 0.000 1.173 746 I CB 0.170 38.042 38.000 -0.213 0.000 1.326 746 I HN 1.008 nan 8.210 nan 0.000 0.462 747 G N 4.903 113.079 108.800 -1.041 0.000 2.176 747 G HA2 -0.207 3.757 3.960 0.006 0.000 0.253 747 G HA3 -0.207 3.757 3.960 0.006 0.000 0.253 747 G C 0.764 175.197 174.900 -0.779 0.000 0.979 747 G CA -0.005 44.188 45.100 -1.511 0.000 0.641 747 G HN 0.900 nan 8.290 nan 0.000 0.530 748 G N -0.157 108.226 108.800 -0.695 0.000 4.637 748 G HA2 0.498 4.462 3.960 0.006 0.000 0.308 748 G HA3 0.498 4.462 3.960 0.006 0.000 0.308 748 G C -0.019 174.589 174.900 -0.486 0.000 1.377 748 G CA -0.516 44.313 45.100 -0.453 0.000 1.176 748 G HN 0.369 nan 8.290 nan 0.000 0.601 749 Y N 1.650 121.857 120.300 -0.154 0.000 2.880 749 Y HA 0.245 4.800 4.550 0.007 0.000 0.386 749 Y C 0.716 176.618 175.900 0.003 0.000 1.172 749 Y CA -0.833 57.234 58.100 -0.054 0.000 1.770 749 Y CB -0.298 38.157 38.460 -0.007 0.000 1.809 749 Y HN 0.601 nan 8.280 nan 0.000 0.472 750 N N -1.951 116.781 118.700 0.053 0.000 2.934 750 N HA 0.657 5.401 4.740 0.006 0.000 0.253 750 N C 0.163 175.698 175.510 0.042 0.000 1.466 750 N CA -0.521 52.565 53.050 0.061 0.000 0.858 750 N CB 0.722 39.240 38.487 0.051 0.000 1.459 750 N HN -0.035 nan 8.380 nan 0.000 0.532 751 A N -0.094 122.773 122.820 0.078 0.000 1.835 751 A HA 0.023 4.346 4.320 0.006 0.000 0.213 751 A C 0.855 178.541 177.584 0.170 0.000 1.210 751 A CA 1.872 53.977 52.037 0.112 0.000 0.605 751 A CB -1.092 18.003 19.000 0.159 0.000 0.860 751 A HN 1.026 nan 8.150 nan 0.000 0.447 752 H N -4.786 114.271 119.070 -0.020 0.000 3.237 752 H HA 0.659 5.218 4.556 0.006 0.000 0.224 752 H C 0.700 176.010 175.328 -0.030 0.000 1.370 752 H CA 0.224 56.254 56.048 -0.029 0.000 1.112 752 H CB -0.231 29.515 29.762 -0.026 0.000 2.482 752 H HN 0.287 nan 8.280 nan 0.000 0.561 753 A N 1.198 123.909 122.820 -0.182 0.000 1.997 753 A HA -0.184 4.140 4.320 0.006 0.000 0.221 753 A C 2.539 180.013 177.584 -0.183 0.000 1.172 753 A CA 2.121 54.039 52.037 -0.200 0.000 0.645 753 A CB -0.939 18.006 19.000 -0.093 0.000 0.813 753 A HN 0.783 nan 8.150 nan 0.000 0.454 754 A N -0.152 122.591 122.820 -0.129 0.000 1.969 754 A HA -0.179 4.145 4.320 0.006 0.000 0.218 754 A C 1.950 179.467 177.584 -0.112 0.000 1.169 754 A CA 1.634 53.598 52.037 -0.121 0.000 0.635 754 A CB -0.569 18.380 19.000 -0.085 0.000 0.810 754 A HN 0.559 nan 8.150 nan 0.000 0.445 755 N N 0.089 118.740 118.700 -0.083 0.000 2.043 755 N HA -0.150 4.594 4.740 0.006 0.000 0.193 755 N C 1.537 177.004 175.510 -0.073 0.000 1.037 755 N CA 1.759 54.790 53.050 -0.032 0.000 0.851 755 N CB -0.425 38.132 38.487 0.117 0.000 1.027 755 N HN 0.455 nan 8.380 nan 0.000 0.422 756 I N 0.402 120.881 120.570 -0.152 0.000 2.252 756 I HA -0.160 4.014 4.170 0.006 0.000 0.245 756 I C 2.251 178.317 176.117 -0.085 0.000 1.102 756 I CA 0.528 61.760 61.300 -0.113 0.000 1.385 756 I CB -0.377 37.528 38.000 -0.158 0.000 1.064 756 I HN -0.113 nan 8.210 nan 0.000 0.414 757 V N 0.058 119.887 119.914 -0.141 0.000 2.343 757 V HA -0.307 3.817 4.120 0.006 0.000 0.247 757 V C 2.445 178.387 176.094 -0.253 0.000 1.051 757 V CA 2.449 64.616 62.300 -0.221 0.000 1.036 757 V CB -0.976 30.634 31.823 -0.354 0.000 0.654 757 V HN 0.466 nan 8.190 nan 0.000 0.451 758 T N 0.058 114.502 114.554 -0.184 0.000 2.821 758 T HA -0.092 4.262 4.350 0.006 0.000 0.267 758 T C 2.023 176.731 174.700 0.013 0.000 1.046 758 T CA 1.471 63.511 62.100 -0.099 0.000 1.139 758 T CB -0.312 68.513 68.868 -0.072 0.000 0.871 758 T HN 0.568 nan 8.240 nan 0.000 0.454 759 A N 1.145 123.971 122.820 0.010 0.000 1.873 759 A HA 0.037 4.361 4.320 0.006 0.000 0.215 759 A C 2.259 179.883 177.584 0.067 0.000 1.186 759 A CA 1.072 53.130 52.037 0.035 0.000 0.616 759 A CB -0.704 18.309 19.000 0.021 0.000 0.823 759 A HN 0.496 nan 8.150 nan 0.000 0.442 760 I N -1.892 118.731 120.570 0.088 0.000 2.226 760 I HA -0.260 3.913 4.170 0.006 0.000 0.245 760 I C 2.411 178.630 176.117 0.171 0.000 1.100 760 I CA 1.305 62.673 61.300 0.114 0.000 1.374 760 I CB -0.465 37.605 38.000 0.118 0.000 1.057 760 I HN 0.337 nan 8.210 nan 0.000 0.413 761 Y N 0.924 121.214 120.300 -0.017 0.000 2.097 761 Y HA -0.253 4.300 4.550 0.006 0.000 0.282 761 Y C 2.452 178.350 175.900 -0.004 0.000 1.152 761 Y CA 1.517 59.610 58.100 -0.012 0.000 1.136 761 Y CB -0.722 37.732 38.460 -0.010 0.000 0.975 761 Y HN 0.078 nan 8.280 nan 0.000 0.498 762 I N -0.735 119.933 120.570 0.163 0.000 2.286 762 I HA -0.320 3.853 4.170 0.006 0.000 0.248 762 I C 2.531 178.680 176.117 0.053 0.000 1.115 762 I CA 1.159 62.512 61.300 0.088 0.000 1.392 762 I CB -0.605 37.438 38.000 0.071 0.000 1.065 762 I HN 0.160 nan 8.210 nan 0.000 0.418 763 A N -0.553 122.298 122.820 0.051 0.000 1.902 763 A HA -0.216 4.108 4.320 0.006 0.000 0.217 763 A C 2.080 179.671 177.584 0.011 0.000 1.181 763 A CA 1.681 53.736 52.037 0.030 0.000 0.623 763 A CB -0.925 18.094 19.000 0.031 0.000 0.818 763 A HN 0.567 nan 8.150 nan 0.000 0.443 764 C N -1.096 118.202 119.300 -0.002 0.000 2.780 764 C HA 0.510 4.973 4.460 0.006 0.000 0.287 764 C C 1.778 176.733 174.990 -0.058 0.000 1.288 764 C CA -0.078 58.918 59.018 -0.037 0.000 1.713 764 C CB -1.048 26.652 27.740 -0.066 0.000 1.955 764 C HN 1.066 nan 8.230 nan 0.000 0.613 765 G N 1.138 109.918 108.800 -0.033 0.000 2.143 765 G HA2 -0.194 3.769 3.960 0.006 0.000 0.248 765 G HA3 -0.194 3.769 3.960 0.006 0.000 0.248 765 G C 0.051 174.915 174.900 -0.059 0.000 0.991 765 G CA 0.060 45.141 45.100 -0.031 0.000 0.689 765 G HN 0.523 nan 8.290 nan 0.000 0.522 766 Q N 0.324 120.057 119.800 -0.112 0.000 2.471 766 Q HA 0.301 4.645 4.340 0.006 0.000 0.223 766 Q C 0.036 176.025 176.000 -0.019 0.000 1.045 766 Q CA -0.400 55.292 55.803 -0.185 0.000 0.956 766 Q CB 0.535 28.914 28.738 -0.598 0.000 1.249 766 Q HN 0.344 nan 8.270 nan 0.000 0.549 767 D N 0.202 120.615 120.400 0.021 0.000 2.352 767 D HA 0.194 4.838 4.640 0.006 0.000 0.245 767 D C 0.300 176.731 176.300 0.217 0.000 1.224 767 D CA -0.024 54.035 54.000 0.099 0.000 0.879 767 D CB 0.811 41.657 40.800 0.078 0.000 1.057 767 D HN 0.526 nan 8.370 nan 0.000 0.491 768 A N 3.840 126.766 122.820 0.178 0.000 2.067 768 A HA -0.002 4.322 4.320 0.006 0.000 0.219 768 A C 2.075 179.710 177.584 0.084 0.000 1.158 768 A CA 1.358 53.496 52.037 0.169 0.000 0.661 768 A CB -0.164 18.899 19.000 0.106 0.000 0.801 768 A HN 0.614 nan 8.150 nan 0.000 0.452 769 A N -0.671 122.195 122.820 0.076 0.000 1.972 769 A HA -0.201 4.123 4.320 0.006 0.000 0.219 769 A C 1.976 179.585 177.584 0.042 0.000 1.169 769 A CA 1.566 53.630 52.037 0.046 0.000 0.635 769 A CB -0.443 18.584 19.000 0.045 0.000 0.810 769 A HN 0.601 nan 8.150 nan 0.000 0.446 770 Q N -0.309 119.543 119.800 0.087 0.000 2.515 770 Q HA -0.119 4.225 4.340 0.006 0.000 0.212 770 Q C 1.373 177.386 176.000 0.022 0.000 0.970 770 Q CA 0.886 56.744 55.803 0.091 0.000 0.941 770 Q CB -0.353 28.485 28.738 0.165 0.000 0.998 770 Q HN 1.000 nan 8.270 nan 0.000 0.518 771 N N -2.033 116.615 118.700 -0.086 0.000 2.512 771 N HA -0.114 4.630 4.740 0.006 0.000 0.183 771 N C 1.223 176.661 175.510 -0.121 0.000 1.073 771 N CA 0.477 53.390 53.050 -0.228 0.000 0.911 771 N CB 0.050 38.343 38.487 -0.323 0.000 0.964 771 N HN -0.060 nan 8.380 nan 0.000 0.447 772 V N 0.336 120.213 119.914 -0.061 0.000 2.282 772 V HA -0.202 3.921 4.120 0.006 0.000 0.249 772 V C 2.370 178.443 176.094 -0.034 0.000 1.057 772 V CA 2.245 64.520 62.300 -0.042 0.000 1.032 772 V CB -0.967 30.845 31.823 -0.020 0.000 0.645 772 V HN 0.729 nan 8.190 nan 0.000 0.447 773 G N -2.076 106.717 108.800 -0.012 0.000 2.762 773 G HA2 -0.043 3.921 3.960 0.006 0.000 0.209 773 G HA3 -0.043 3.921 3.960 0.006 0.000 0.209 773 G C 1.624 176.539 174.900 0.026 0.000 1.134 773 G CA 0.700 45.809 45.100 0.015 0.000 0.781 773 G HN 0.490 nan 8.290 nan 0.000 0.528 774 S N 1.170 116.865 115.700 -0.007 0.000 2.453 774 S HA -0.022 4.452 4.470 0.006 0.000 0.231 774 S C 2.359 176.932 174.600 -0.046 0.000 1.005 774 S CA 0.911 59.106 58.200 -0.008 0.000 0.949 774 S CB 0.064 63.252 63.200 -0.021 0.000 0.774 774 S HN 0.281 nan 8.310 nan 0.000 0.510 775 S N 1.936 117.587 115.700 -0.081 0.000 2.562 775 S HA 0.118 4.592 4.470 0.006 0.000 0.221 775 S C 0.365 174.965 174.600 0.001 0.000 0.975 775 S CA -0.182 57.973 58.200 -0.073 0.000 0.918 775 S CB -0.243 62.890 63.200 -0.111 0.000 0.772 775 S HN 0.428 nan 8.310 nan 0.000 0.531 776 N N 2.071 120.806 118.700 0.059 0.000 2.315 776 N HA 0.029 4.772 4.740 0.006 0.000 0.270 776 N C -0.547 175.146 175.510 0.306 0.000 1.329 776 N CA 0.389 53.551 53.050 0.186 0.000 0.860 776 N CB 0.063 38.763 38.487 0.355 0.000 1.095 776 N HN 0.308 nan 8.380 nan 0.000 0.487 777 C N 3.965 123.456 119.300 0.317 0.000 2.985 777 C HA 0.633 5.096 4.460 0.006 0.000 0.332 777 C C -0.733 174.490 174.990 0.389 0.000 1.164 777 C CA -1.033 58.170 59.018 0.308 0.000 1.347 777 C CB 0.522 28.337 27.740 0.125 0.000 1.764 777 C HN 0.748 nan 8.230 nan 0.000 0.489 778 I N 4.776 125.597 120.570 0.418 0.000 2.389 778 I HA 0.538 4.712 4.170 0.006 0.000 0.288 778 I C -0.135 176.089 176.117 0.179 0.000 0.999 778 I CA 0.386 61.896 61.300 0.350 0.000 1.129 778 I CB 1.826 40.066 38.000 0.401 0.000 1.288 778 I HN 0.772 nan 8.210 nan 0.000 0.444 779 T N 8.220 122.861 114.554 0.145 0.000 2.771 779 T HA 0.538 4.892 4.350 0.006 0.000 0.281 779 T C -0.389 174.357 174.700 0.076 0.000 0.982 779 T CA -0.370 61.780 62.100 0.082 0.000 0.978 779 T CB 0.787 69.696 68.868 0.068 0.000 0.930 779 T HN 0.349 nan 8.240 nan 0.000 0.447 780 L N 4.134 125.388 121.223 0.053 0.000 2.362 780 L HA 0.647 4.991 4.340 0.006 0.000 0.275 780 L C -0.367 176.537 176.870 0.057 0.000 0.998 780 L CA -0.763 54.119 54.840 0.069 0.000 0.820 780 L CB 1.786 43.905 42.059 0.100 0.000 1.270 780 L HN 0.448 nan 8.230 nan 0.000 0.415 781 M N 3.816 123.462 119.600 0.077 0.000 2.395 781 M HA 0.487 4.970 4.480 0.006 0.000 0.307 781 M C -0.877 175.495 176.300 0.120 0.000 1.091 781 M CA -0.511 54.839 55.300 0.084 0.000 0.919 781 M CB 2.719 35.349 32.600 0.050 0.000 1.662 781 M HN 0.594 nan 8.290 nan 0.000 0.440 782 E N 1.524 121.826 120.200 0.171 0.000 2.449 782 E HA 0.818 5.172 4.350 0.006 0.000 0.278 782 E C -1.290 175.381 176.600 0.118 0.000 0.992 782 E CA -1.236 55.241 56.400 0.127 0.000 0.807 782 E CB 1.594 31.359 29.700 0.107 0.000 1.350 782 E HN 0.657 nan 8.360 nan 0.000 0.462 783 A N 0.740 123.601 122.820 0.068 0.000 2.406 783 A HA 0.496 4.819 4.320 0.006 0.000 0.243 783 A C -0.024 177.592 177.584 0.053 0.000 1.082 783 A CA 0.208 52.278 52.037 0.054 0.000 0.786 783 A CB 0.741 19.759 19.000 0.029 0.000 1.029 783 A HN 0.438 nan 8.150 nan 0.000 0.495 784 S N -1.287 114.443 115.700 0.050 0.000 2.565 784 S HA 0.697 5.171 4.470 0.006 0.000 0.269 784 S C -0.183 174.435 174.600 0.030 0.000 1.153 784 S CA 0.783 59.007 58.200 0.041 0.000 0.835 784 S CB 1.080 64.336 63.200 0.094 0.000 1.122 784 S HN 2.806 nan 8.310 nan 0.000 0.462 785 G N 3.285 112.095 108.800 0.018 0.000 2.796 785 G HA2 -0.113 3.851 3.960 0.006 0.000 0.571 785 G HA3 -0.113 3.851 3.960 0.006 0.000 0.571 785 G C -2.325 172.580 174.900 0.008 0.000 1.370 785 G CA -0.179 44.930 45.100 0.015 0.000 0.856 785 G HN 0.604 nan 8.290 nan 0.000 0.538 786 P HA 0.010 nan 4.420 nan 0.000 0.218 786 P C 1.695 178.998 177.300 0.004 0.000 1.148 786 P CA 2.716 65.818 63.100 0.004 0.000 0.822 786 P CB 0.000 31.703 31.700 0.005 0.000 0.784 787 T N -6.131 108.427 114.554 0.007 0.000 3.182 787 T HA 0.230 4.583 4.350 0.006 0.000 0.277 787 T C 0.347 175.053 174.700 0.010 0.000 1.013 787 T CA -0.516 61.589 62.100 0.007 0.000 0.900 787 T CB -1.005 67.868 68.868 0.008 0.000 1.098 787 T HN -0.174 nan 8.240 nan 0.000 0.543 788 N N 1.613 120.320 118.700 0.011 0.000 2.727 788 N HA -0.142 4.601 4.740 0.006 0.000 0.249 788 N C 0.252 175.774 175.510 0.020 0.000 1.048 788 N CA 1.111 54.170 53.050 0.015 0.000 0.714 788 N CB -1.295 37.198 38.487 0.011 0.000 0.959 788 N HN 0.766 nan 8.380 nan 0.000 0.544 789 E N -1.164 119.049 120.200 0.022 0.000 2.541 789 E HA 0.083 4.437 4.350 0.006 0.000 0.219 789 E C -0.596 176.022 176.600 0.029 0.000 0.922 789 E CA -0.245 56.169 56.400 0.023 0.000 1.095 789 E CB 0.505 30.215 29.700 0.018 0.000 1.112 789 E HN 0.275 nan 8.360 nan 0.000 0.516 790 D N 0.669 121.091 120.400 0.036 0.000 2.253 790 D HA 0.178 4.821 4.640 0.006 0.000 0.249 790 D C -0.653 175.684 176.300 0.063 0.000 1.049 790 D CA -0.434 53.593 54.000 0.046 0.000 0.929 790 D CB 1.588 42.417 40.800 0.049 0.000 1.176 790 D HN -0.055 nan 8.370 nan 0.000 0.437 791 L N 3.039 124.300 121.223 0.064 0.000 2.283 791 L HA 0.251 4.595 4.340 0.006 0.000 0.281 791 L C -1.320 175.605 176.870 0.093 0.000 1.033 791 L CA -0.829 54.053 54.840 0.071 0.000 0.848 791 L CB 0.175 42.257 42.059 0.039 0.000 1.226 791 L HN 0.235 nan 8.230 nan 0.000 0.429 792 Y N 5.707 126.015 120.300 0.013 0.000 2.465 792 Y HA 0.438 4.992 4.550 0.006 0.000 0.331 792 Y C -0.432 175.478 175.900 0.016 0.000 1.102 792 Y CA 0.064 58.172 58.100 0.013 0.000 1.358 792 Y CB 0.632 39.098 38.460 0.010 0.000 1.213 792 Y HN 0.673 nan 8.280 nan 0.000 0.525 793 I N 5.925 126.131 120.570 -0.608 0.000 2.647 793 I HA 0.609 4.783 4.170 0.006 0.000 0.295 793 I C -1.450 174.288 176.117 -0.631 0.000 1.078 793 I CA -0.390 60.646 61.300 -0.439 0.000 1.048 793 I CB 1.650 39.534 38.000 -0.192 0.000 1.239 793 I HN 0.734 nan 8.210 nan 0.000 0.421 794 S N 5.458 120.945 115.700 -0.354 0.000 2.546 794 S HA 0.579 5.053 4.470 0.006 0.000 0.272 794 S C -1.251 173.306 174.600 -0.071 0.000 1.140 794 S CA -0.742 57.328 58.200 -0.217 0.000 0.920 794 S CB 1.041 64.156 63.200 -0.142 0.000 1.083 794 S HN 0.668 nan 8.310 nan 0.000 0.476 795 C N 2.478 121.750 119.300 -0.046 0.000 2.351 795 C HA 0.823 5.287 4.460 0.006 0.000 0.326 795 C C 0.311 175.302 174.990 0.003 0.000 1.272 795 C CA -0.362 58.655 59.018 -0.002 0.000 1.650 795 C CB 0.899 28.635 27.740 -0.007 0.000 2.257 795 C HN 0.938 nan 8.230 nan 0.000 0.505 796 T N 4.867 119.436 114.554 0.025 0.000 2.772 796 T HA 0.495 4.848 4.350 0.006 0.000 0.288 796 T C -0.322 174.383 174.700 0.007 0.000 0.994 796 T CA -0.133 61.961 62.100 -0.010 0.000 0.951 796 T CB 0.565 69.404 68.868 -0.049 0.000 0.933 796 T HN 0.561 nan 8.240 nan 0.000 0.447 797 M N 5.252 124.846 119.600 -0.010 0.000 2.016 797 M HA 0.278 4.762 4.480 0.006 0.000 0.315 797 M C -2.082 174.205 176.300 -0.022 0.000 0.930 797 M CA -2.066 53.249 55.300 0.024 0.000 0.899 797 M CB 2.259 34.878 32.600 0.032 0.000 1.401 797 M HN 0.223 nan 8.290 nan 0.000 0.386 798 P HA 0.021 nan 4.420 nan 0.000 0.241 798 P C 0.203 177.478 177.300 -0.040 0.000 1.191 798 P CA 0.618 63.647 63.100 -0.118 0.000 0.771 798 P CB 0.249 31.777 31.700 -0.286 0.000 0.929 799 S N -1.459 114.254 115.700 0.021 0.000 2.694 799 S HA 0.318 4.791 4.470 0.006 0.000 0.232 799 S C -0.030 174.604 174.600 0.058 0.000 1.017 799 S CA -0.610 57.613 58.200 0.039 0.000 1.139 799 S CB -1.062 62.176 63.200 0.064 0.000 1.247 799 S HN -0.083 nan 8.310 nan 0.000 0.452 800 I N 2.287 122.891 120.570 0.056 0.000 2.436 800 I HA 0.174 4.348 4.170 0.006 0.000 0.289 800 I C 0.082 176.261 176.117 0.104 0.000 1.083 800 I CA 0.206 61.564 61.300 0.096 0.000 1.372 800 I CB 0.439 38.488 38.000 0.082 0.000 1.408 800 I HN 0.376 nan 8.210 nan 0.000 0.516 801 E N 6.993 127.292 120.200 0.165 0.000 2.055 801 E HA 0.582 4.936 4.350 0.006 0.000 0.274 801 E C -0.876 175.772 176.600 0.080 0.000 0.949 801 E CA -0.307 56.164 56.400 0.118 0.000 0.775 801 E CB 1.810 31.585 29.700 0.125 0.000 1.097 801 E HN 0.421 nan 8.360 nan 0.000 0.404 802 I N 1.667 122.221 120.570 -0.027 0.000 2.913 802 I HA 0.724 4.897 4.170 0.006 0.000 0.302 802 I C -0.861 175.182 176.117 -0.123 0.000 1.246 802 I CA -0.308 60.899 61.300 -0.155 0.000 1.010 802 I CB 2.223 40.144 38.000 -0.132 0.000 1.259 802 I HN 0.499 nan 8.210 nan 0.000 0.434 803 G N 1.303 110.009 108.800 -0.156 0.000 2.673 803 G HA2 0.460 4.424 3.960 0.006 0.000 0.292 803 G HA3 0.460 4.424 3.960 0.006 0.000 0.292 803 G C -0.421 174.411 174.900 -0.113 0.000 1.450 803 G CA 0.180 45.213 45.100 -0.112 0.000 0.837 803 G HN 0.637 nan 8.290 nan 0.000 0.505 804 T N -2.679 111.823 114.554 -0.087 0.000 3.040 804 T HA 0.438 4.792 4.350 0.006 0.000 0.266 804 T C 0.159 174.828 174.700 -0.051 0.000 1.005 804 T CA 0.109 62.166 62.100 -0.072 0.000 0.906 804 T CB 0.378 69.208 68.868 -0.064 0.000 1.082 804 T HN 0.620 nan 8.240 nan 0.000 0.531 805 V N 0.957 120.844 119.914 -0.046 0.000 2.656 805 V HA 0.838 4.962 4.120 0.006 0.000 0.307 805 V C 0.593 176.675 176.094 -0.020 0.000 1.051 805 V CA -0.079 62.206 62.300 -0.025 0.000 0.893 805 V CB 0.791 32.608 31.823 -0.010 0.000 0.999 805 V HN 0.866 nan 8.190 nan 0.000 0.426 806 G N 2.386 111.179 108.800 -0.012 0.000 2.663 806 G HA2 0.472 4.436 3.960 0.006 0.000 0.686 806 G HA3 0.472 4.436 3.960 0.006 0.000 0.686 806 G C 0.354 175.247 174.900 -0.011 0.000 1.246 806 G CA -0.183 44.913 45.100 -0.006 0.000 0.795 806 G HN 2.384 nan 8.290 nan 0.000 0.627 807 G N -0.136 108.662 108.800 -0.002 0.000 2.550 807 G HA2 0.223 4.187 3.960 0.006 0.000 0.277 807 G HA3 0.223 4.187 3.960 0.006 0.000 0.277 807 G C 1.843 176.743 174.900 0.001 0.000 1.190 807 G CA 1.688 46.788 45.100 0.001 0.000 0.971 807 G HN 2.510 nan 8.290 nan 0.000 0.559 808 G N -0.360 108.440 108.800 -0.000 0.000 2.625 808 G HA2 0.240 4.204 3.960 0.006 0.000 0.214 808 G HA3 0.240 4.204 3.960 0.006 0.000 0.214 808 G C 1.702 176.596 174.900 -0.010 0.000 1.132 808 G CA 2.189 47.291 45.100 0.004 0.000 0.782 808 G HN 1.946 nan 8.290 nan 0.000 0.538 809 T N -2.237 112.303 114.554 -0.024 0.000 3.148 809 T HA 0.062 4.416 4.350 0.006 0.000 0.253 809 T C 1.647 176.333 174.700 -0.024 0.000 1.134 809 T CA 0.323 62.405 62.100 -0.030 0.000 1.051 809 T CB -0.142 68.699 68.868 -0.044 0.000 0.959 809 T HN 0.127 nan 8.240 nan 0.000 0.525 810 N N 0.944 119.633 118.700 -0.018 0.000 2.422 810 N HA 0.218 4.962 4.740 0.006 0.000 0.181 810 N C 0.345 175.836 175.510 -0.032 0.000 1.080 810 N CA 0.132 53.170 53.050 -0.021 0.000 0.893 810 N CB 0.204 38.681 38.487 -0.015 0.000 0.973 810 N HN 0.473 nan 8.380 nan 0.000 0.456 811 L N 1.053 122.260 121.223 -0.027 0.000 2.395 811 L HA 0.230 4.574 4.340 0.006 0.000 0.269 811 L C 1.777 178.619 176.870 -0.047 0.000 1.133 811 L CA -0.392 54.423 54.840 -0.041 0.000 0.812 811 L CB 1.280 43.340 42.059 0.001 0.000 1.125 811 L HN -0.117 nan 8.230 nan 0.000 0.452 812 L N 2.119 123.294 121.223 -0.079 0.000 2.072 812 L HA -0.063 4.280 4.340 0.006 0.000 0.205 812 L C -0.417 176.425 176.870 -0.047 0.000 1.079 812 L CA 1.092 55.890 54.840 -0.070 0.000 0.752 812 L CB -1.371 40.627 42.059 -0.101 0.000 0.906 812 L HN 0.573 nan 8.230 nan 0.000 0.436 813 P HA -0.177 nan 4.420 nan 0.000 0.215 813 P C 1.406 178.700 177.300 -0.010 0.000 1.153 813 P CA 1.183 64.272 63.100 -0.018 0.000 0.853 813 P CB 0.087 31.786 31.700 -0.003 0.000 0.788 814 Q N -0.674 119.122 119.800 -0.007 0.000 2.119 814 Q HA -0.138 4.206 4.340 0.006 0.000 0.201 814 Q C 2.326 178.316 176.000 -0.016 0.000 0.972 814 Q CA 1.425 57.223 55.803 -0.008 0.000 0.847 814 Q CB -0.694 28.040 28.738 -0.007 0.000 0.903 814 Q HN 0.375 nan 8.270 nan 0.000 0.433 815 Q N -0.623 119.164 119.800 -0.020 0.000 2.167 815 Q HA -0.089 4.255 4.340 0.006 0.000 0.202 815 Q C 2.015 178.006 176.000 -0.015 0.000 0.970 815 Q CA 1.070 56.861 55.803 -0.021 0.000 0.855 815 Q CB -0.157 28.566 28.738 -0.025 0.000 0.911 815 Q HN 0.437 nan 8.270 nan 0.000 0.438 816 A N 0.196 123.008 122.820 -0.014 0.000 1.883 816 A HA -0.221 4.103 4.320 0.006 0.000 0.217 816 A C 2.280 179.864 177.584 -0.000 0.000 1.186 816 A CA 1.425 53.457 52.037 -0.008 0.000 0.624 816 A CB -0.978 18.016 19.000 -0.010 0.000 0.822 816 A HN 0.501 nan 8.150 nan 0.000 0.444 817 C N -1.004 118.295 119.300 -0.000 0.000 2.440 817 C HA 0.009 4.473 4.460 0.006 0.000 0.278 817 C C 2.638 177.631 174.990 0.005 0.000 1.295 817 C CA 0.918 59.939 59.018 0.006 0.000 1.738 817 C CB -1.483 26.260 27.740 0.004 0.000 1.987 817 C HN 0.622 nan 8.230 nan 0.000 0.492 818 L N 0.030 121.250 121.223 -0.005 0.000 2.093 818 L HA -0.188 4.155 4.340 0.006 0.000 0.208 818 L C 2.756 179.631 176.870 0.009 0.000 1.085 818 L CA 1.429 56.264 54.840 -0.008 0.000 0.755 818 L CB -0.623 41.423 42.059 -0.022 0.000 0.904 818 L HN 0.420 nan 8.230 nan 0.000 0.435 819 Q N -0.696 119.109 119.800 0.008 0.000 2.119 819 Q HA -0.200 4.144 4.340 0.006 0.000 0.201 819 Q C 2.326 178.344 176.000 0.029 0.000 0.972 819 Q CA 1.379 57.191 55.803 0.015 0.000 0.847 819 Q CB -0.109 28.632 28.738 0.005 0.000 0.903 819 Q HN 0.512 nan 8.270 nan 0.000 0.433 820 M N 0.197 119.816 119.600 0.032 0.000 2.088 820 M HA -0.250 4.234 4.480 0.006 0.000 0.256 820 M C 1.977 178.330 176.300 0.087 0.000 1.071 820 M CA 1.646 56.974 55.300 0.047 0.000 1.097 820 M CB -0.341 32.286 32.600 0.045 0.000 1.315 820 M HN 0.224 nan 8.290 nan 0.000 0.406 821 L N -0.977 120.309 121.223 0.105 0.000 2.376 821 L HA 0.038 4.381 4.340 0.006 0.000 0.219 821 L C 1.375 178.376 176.870 0.218 0.000 1.133 821 L CA 0.552 55.511 54.840 0.198 0.000 0.816 821 L CB -0.619 41.492 42.059 0.086 0.000 0.933 821 L HN 0.686 nan 8.230 nan 0.000 0.449 822 G N 0.217 109.085 108.800 0.114 0.000 2.137 822 G HA2 -0.235 3.728 3.960 0.006 0.000 0.237 822 G HA3 -0.235 3.728 3.960 0.006 0.000 0.237 822 G C 0.532 175.474 174.900 0.070 0.000 1.002 822 G CA 0.261 45.415 45.100 0.089 0.000 0.702 822 G HN 0.335 nan 8.290 nan 0.000 0.515 823 V N -3.165 116.775 119.914 0.043 0.000 3.253 823 V HA 0.484 4.608 4.120 0.006 0.000 0.320 823 V C 0.718 176.807 176.094 -0.009 0.000 1.442 823 V CA 0.351 62.658 62.300 0.011 0.000 1.097 823 V CB 0.761 32.575 31.823 -0.014 0.000 1.008 823 V HN 0.423 nan 8.190 nan 0.000 0.463 824 Q N 1.850 121.649 119.800 -0.003 0.000 2.364 824 Q HA 0.454 4.798 4.340 0.006 0.000 0.267 824 Q C 0.842 176.834 176.000 -0.013 0.000 0.999 824 Q CA 1.677 57.473 55.803 -0.012 0.000 0.886 824 Q CB 1.105 29.838 28.738 -0.008 0.000 1.243 824 Q HN 1.073 nan 8.270 nan 0.000 0.415 825 G N 2.099 110.888 108.800 -0.019 0.000 2.752 825 G HA2 -0.207 3.757 3.960 0.006 0.000 0.234 825 G HA3 -0.207 3.757 3.960 0.006 0.000 0.234 825 G C -0.486 174.404 174.900 -0.016 0.000 1.367 825 G CA -0.265 44.827 45.100 -0.014 0.000 0.879 825 G HN 0.999 nan 8.290 nan 0.000 0.563 826 A N -1.348 121.469 122.820 -0.005 0.000 2.386 826 A HA 0.513 4.836 4.320 0.006 0.000 0.248 826 A C 0.837 178.420 177.584 -0.002 0.000 1.082 826 A CA 0.789 52.822 52.037 -0.006 0.000 0.789 826 A CB 0.810 19.828 19.000 0.030 0.000 1.025 826 A HN 2.303 nan 8.150 nan 0.000 0.490 827 C N 3.700 122.993 119.300 -0.011 0.000 2.184 827 C HA 0.405 4.868 4.460 0.006 0.000 0.328 827 C C 1.678 176.678 174.990 0.018 0.000 1.081 827 C CA -0.739 58.279 59.018 -0.001 0.000 1.533 827 C CB -1.579 26.153 27.740 -0.013 0.000 1.905 827 C HN 1.017 nan 8.230 nan 0.000 0.439 828 K N 2.096 122.514 120.400 0.030 0.000 2.127 828 K HA -0.203 4.121 4.320 0.006 0.000 0.208 828 K C 1.013 177.639 176.600 0.044 0.000 1.047 828 K CA 2.289 58.602 56.287 0.044 0.000 0.927 828 K CB -0.043 32.478 32.500 0.035 0.000 0.716 828 K HN 0.606 nan 8.250 nan 0.000 0.450 829 D N 0.451 120.869 120.400 0.031 0.000 2.137 829 D HA -0.064 4.580 4.640 0.006 0.000 0.202 829 D C 0.197 176.515 176.300 0.030 0.000 0.970 829 D CA 0.936 54.954 54.000 0.029 0.000 0.837 829 D CB -0.069 40.743 40.800 0.021 0.000 0.981 829 D HN 0.184 nan 8.370 nan 0.000 0.475 830 N N 0.406 119.119 118.700 0.022 0.000 2.762 830 N HA 0.193 4.937 4.740 0.006 0.000 0.252 830 N C -2.893 172.613 175.510 -0.008 0.000 1.269 830 N CA -1.791 51.268 53.050 0.014 0.000 0.799 830 N CB 1.281 39.773 38.487 0.007 0.000 1.173 830 N HN -0.273 nan 8.380 nan 0.000 0.516 831 P HA 0.132 nan 4.420 nan 0.000 0.258 831 P C 0.818 178.019 177.300 -0.164 0.000 1.172 831 P CA 1.018 64.060 63.100 -0.097 0.000 0.762 831 P CB 0.421 32.112 31.700 -0.015 0.000 0.764 832 G N 3.229 111.910 108.800 -0.198 0.000 2.259 832 G HA2 -0.252 3.711 3.960 0.006 0.000 0.217 832 G HA3 -0.252 3.711 3.960 0.006 0.000 0.217 832 G C 1.139 175.983 174.900 -0.094 0.000 1.001 832 G CA 0.304 45.309 45.100 -0.159 0.000 0.627 832 G HN 0.503 nan 8.290 nan 0.000 0.501 833 E N 1.122 121.283 120.200 -0.065 0.000 2.152 833 E HA 0.026 4.380 4.350 0.006 0.000 0.192 833 E C 2.202 178.782 176.600 -0.034 0.000 0.983 833 E CA 1.695 58.073 56.400 -0.037 0.000 0.818 833 E CB -0.231 29.459 29.700 -0.017 0.000 0.758 833 E HN 0.474 nan 8.360 nan 0.000 0.467 834 N N -0.066 118.609 118.700 -0.042 0.000 2.188 834 N HA -0.057 4.687 4.740 0.006 0.000 0.184 834 N C 1.414 176.889 175.510 -0.057 0.000 1.018 834 N CA 1.394 54.422 53.050 -0.038 0.000 0.858 834 N CB -0.428 38.037 38.487 -0.036 0.000 0.989 834 N HN 0.268 nan 8.380 nan 0.000 0.426 835 A N 1.044 123.821 122.820 -0.072 0.000 1.968 835 A HA -0.028 4.296 4.320 0.006 0.000 0.217 835 A C 2.125 179.666 177.584 -0.071 0.000 1.169 835 A CA 0.832 52.821 52.037 -0.081 0.000 0.638 835 A CB -0.136 18.810 19.000 -0.090 0.000 0.812 835 A HN 0.149 nan 8.150 nan 0.000 0.446 836 R N -0.972 119.491 120.500 -0.061 0.000 2.115 836 R HA -0.090 4.253 4.340 0.006 0.000 0.226 836 R C 2.269 178.534 176.300 -0.058 0.000 1.100 836 R CA 1.423 57.492 56.100 -0.051 0.000 0.980 836 R CB -0.258 30.019 30.300 -0.039 0.000 0.875 836 R HN 0.601 nan 8.270 nan 0.000 0.445 837 Q N 1.194 120.957 119.800 -0.060 0.000 2.083 837 Q HA -0.081 4.263 4.340 0.006 0.000 0.198 837 Q C 1.901 177.807 176.000 -0.156 0.000 0.969 837 Q CA 1.081 56.835 55.803 -0.082 0.000 0.838 837 Q CB -0.275 28.443 28.738 -0.033 0.000 0.900 837 Q HN 0.161 nan 8.270 nan 0.000 0.436 838 L N 0.122 121.267 121.223 -0.129 0.000 2.083 838 L HA 0.010 4.354 4.340 0.006 0.000 0.209 838 L C 1.992 178.792 176.870 -0.116 0.000 1.083 838 L CA 2.078 56.833 54.840 -0.142 0.000 0.752 838 L CB -0.983 41.006 42.059 -0.117 0.000 0.899 838 L HN 0.251 nan 8.230 nan 0.000 0.433 839 A N -0.740 122.029 122.820 -0.085 0.000 1.930 839 A HA -0.169 4.155 4.320 0.006 0.000 0.217 839 A C 2.424 179.971 177.584 -0.062 0.000 1.175 839 A CA 1.432 53.440 52.037 -0.048 0.000 0.627 839 A CB -0.453 18.528 19.000 -0.033 0.000 0.815 839 A HN 0.455 nan 8.150 nan 0.000 0.443 840 R N -0.681 119.765 120.500 -0.090 0.000 2.092 840 R HA 0.005 4.349 4.340 0.006 0.000 0.231 840 R C 1.879 178.094 176.300 -0.142 0.000 1.119 840 R CA 1.441 57.484 56.100 -0.095 0.000 0.970 840 R CB -0.404 29.843 30.300 -0.088 0.000 0.864 840 R HN 0.566 nan 8.270 nan 0.000 0.440 841 I N -0.013 120.418 120.570 -0.231 0.000 2.315 841 I HA -0.236 3.937 4.170 0.006 0.000 0.248 841 I C 2.138 178.170 176.117 -0.142 0.000 1.117 841 I CA 0.952 62.079 61.300 -0.289 0.000 1.404 841 I CB -0.105 37.632 38.000 -0.438 0.000 1.071 841 I HN -0.037 nan 8.210 nan 0.000 0.419 842 V N -0.200 119.663 119.914 -0.085 0.000 2.343 842 V HA -0.338 3.786 4.120 0.006 0.000 0.247 842 V C 2.509 178.583 176.094 -0.032 0.000 1.051 842 V CA 1.899 64.185 62.300 -0.022 0.000 1.036 842 V CB -0.414 31.441 31.823 0.053 0.000 0.654 842 V HN 0.639 nan 8.190 nan 0.000 0.451 843 C N 0.608 119.885 119.300 -0.039 0.000 2.457 843 C HA 0.029 4.493 4.460 0.006 0.000 0.278 843 C C 2.902 177.867 174.990 -0.041 0.000 1.309 843 C CA 0.807 59.804 59.018 -0.034 0.000 1.735 843 C CB -1.406 26.316 27.740 -0.029 0.000 1.992 843 C HN 0.633 nan 8.230 nan 0.000 0.493 844 G N -0.546 108.225 108.800 -0.049 0.000 2.403 844 G HA2 -0.103 3.860 3.960 0.006 0.000 0.216 844 G HA3 -0.103 3.860 3.960 0.006 0.000 0.216 844 G C 1.759 176.641 174.900 -0.031 0.000 1.154 844 G CA 1.512 46.590 45.100 -0.037 0.000 0.784 844 G HN 0.531 nan 8.290 nan 0.000 0.538 845 T N 0.832 115.362 114.554 -0.040 0.000 2.857 845 T HA -0.054 4.300 4.350 0.006 0.000 0.266 845 T C 2.509 177.182 174.700 -0.045 0.000 1.048 845 T CA 0.914 62.995 62.100 -0.031 0.000 1.139 845 T CB -0.129 68.719 68.868 -0.032 0.000 0.874 845 T HN 0.043 nan 8.240 nan 0.000 0.455 846 V N 1.755 121.632 119.914 -0.061 0.000 2.295 846 V HA -0.193 3.931 4.120 0.006 0.000 0.246 846 V C 2.463 178.514 176.094 -0.072 0.000 1.049 846 V CA 1.824 64.068 62.300 -0.094 0.000 1.024 846 V CB -0.539 31.235 31.823 -0.082 0.000 0.648 846 V HN 0.483 nan 8.190 nan 0.000 0.447 847 M N -0.379 119.194 119.600 -0.045 0.000 2.159 847 M HA -0.165 4.319 4.480 0.006 0.000 0.263 847 M C 2.121 178.411 176.300 -0.017 0.000 1.063 847 M CA 2.082 57.362 55.300 -0.033 0.000 1.110 847 M CB -0.263 32.312 32.600 -0.042 0.000 1.374 847 M HN 0.371 nan 8.290 nan 0.000 0.411 848 A N 0.088 122.900 122.820 -0.012 0.000 1.877 848 A HA -0.074 4.250 4.320 0.006 0.000 0.216 848 A C 2.263 179.865 177.584 0.029 0.000 1.186 848 A CA 1.847 53.888 52.037 0.007 0.000 0.620 848 A CB -1.669 17.337 19.000 0.010 0.000 0.822 848 A HN 0.616 nan 8.150 nan 0.000 0.443 849 G N -0.601 108.210 108.800 0.019 0.000 2.432 849 G HA2 -0.187 3.777 3.960 0.006 0.000 0.219 849 G HA3 -0.187 3.777 3.960 0.006 0.000 0.219 849 G C 1.404 176.431 174.900 0.211 0.000 1.135 849 G CA 1.007 46.158 45.100 0.085 0.000 0.767 849 G HN 0.508 nan 8.290 nan 0.000 0.550 850 E N 0.300 120.549 120.200 0.082 0.000 2.046 850 E HA 0.013 4.367 4.350 0.006 0.000 0.190 850 E C 2.658 179.309 176.600 0.085 0.000 0.982 850 E CA 0.208 56.674 56.400 0.109 0.000 0.800 850 E CB -0.404 29.323 29.700 0.045 0.000 0.756 850 E HN 0.397 nan 8.360 nan 0.000 0.449 851 L N 0.791 122.044 121.223 0.050 0.000 2.042 851 L HA -0.219 4.125 4.340 0.006 0.000 0.210 851 L C 2.702 179.597 176.870 0.041 0.000 1.076 851 L CA 1.212 56.072 54.840 0.034 0.000 0.749 851 L CB -0.282 41.788 42.059 0.017 0.000 0.893 851 L HN 0.118 nan 8.230 nan 0.000 0.432 852 S N -0.375 115.358 115.700 0.055 0.000 2.335 852 S HA -0.171 4.303 4.470 0.006 0.000 0.217 852 S C 1.823 176.433 174.600 0.017 0.000 1.032 852 S CA 1.255 59.478 58.200 0.038 0.000 0.985 852 S CB -0.217 63.011 63.200 0.045 0.000 0.896 852 S HN 0.293 nan 8.310 nan 0.000 0.445 853 L N 1.699 122.933 121.223 0.018 0.000 2.083 853 L HA 0.074 4.418 4.340 0.006 0.000 0.209 853 L C 2.167 179.022 176.870 -0.024 0.000 1.083 853 L CA 1.807 56.599 54.840 -0.080 0.000 0.752 853 L CB -0.646 41.242 42.059 -0.286 0.000 0.899 853 L HN 0.313 nan 8.230 nan 0.000 0.433 854 M N -0.899 118.714 119.600 0.021 0.000 2.296 854 M HA -0.050 4.433 4.480 0.006 0.000 0.265 854 M C 2.318 178.635 176.300 0.028 0.000 1.064 854 M CA 1.446 56.763 55.300 0.027 0.000 1.109 854 M CB -1.493 31.131 32.600 0.039 0.000 1.396 854 M HN 0.439 nan 8.290 nan 0.000 0.430 855 A N 0.094 122.933 122.820 0.030 0.000 1.929 855 A HA 0.123 4.447 4.320 0.006 0.000 0.216 855 A C 2.415 180.036 177.584 0.062 0.000 1.176 855 A CA 1.628 53.688 52.037 0.039 0.000 0.628 855 A CB -0.677 18.343 19.000 0.034 0.000 0.816 855 A HN 0.442 nan 8.150 nan 0.000 0.444 856 A N -0.157 122.696 122.820 0.055 0.000 1.930 856 A HA 0.021 4.344 4.320 0.006 0.000 0.217 856 A C 2.111 179.780 177.584 0.141 0.000 1.175 856 A CA 1.386 53.489 52.037 0.109 0.000 0.627 856 A CB -0.526 18.467 19.000 -0.012 0.000 0.815 856 A HN 0.459 nan 8.150 nan 0.000 0.443 857 L N -0.990 120.269 121.223 0.060 0.000 2.109 857 L HA -0.096 4.248 4.340 0.006 0.000 0.207 857 L C 2.962 179.850 176.870 0.031 0.000 1.086 857 L CA 0.901 55.766 54.840 0.041 0.000 0.760 857 L CB -0.427 41.641 42.059 0.015 0.000 0.910 857 L HN 0.408 nan 8.230 nan 0.000 0.437 858 A N -0.053 122.786 122.820 0.032 0.000 2.014 858 A HA 0.035 4.358 4.320 0.006 0.000 0.218 858 A C 2.374 179.962 177.584 0.006 0.000 1.163 858 A CA 1.279 53.327 52.037 0.019 0.000 0.652 858 A CB -0.422 18.591 19.000 0.022 0.000 0.808 858 A HN 0.351 nan 8.150 nan 0.000 0.449 859 A N -1.847 120.985 122.820 0.019 0.000 2.208 859 A HA 0.411 4.735 4.320 0.006 0.000 0.209 859 A C 1.702 179.197 177.584 -0.148 0.000 1.161 859 A CA 1.265 53.285 52.037 -0.028 0.000 0.782 859 A CB -0.651 18.376 19.000 0.046 0.000 0.816 859 A HN 1.780 nan 8.150 nan 0.000 0.477 860 G N -1.435 107.299 108.800 -0.111 0.000 2.148 860 G HA2 -0.170 3.794 3.960 0.006 0.000 0.203 860 G HA3 -0.170 3.794 3.960 0.006 0.000 0.203 860 G C -0.087 174.714 174.900 -0.165 0.000 0.993 860 G CA 0.003 45.023 45.100 -0.133 0.000 0.661 860 G HN 0.633 nan 8.290 nan 0.000 0.518 861 H N 0.558 119.619 119.070 -0.015 0.000 2.899 861 H HA 0.342 4.902 4.556 0.006 0.000 0.303 861 H C 1.469 176.784 175.328 -0.021 0.000 1.042 861 H CA 0.505 56.542 56.048 -0.018 0.000 1.479 861 H CB 0.907 30.657 29.762 -0.022 0.000 1.493 861 H HN 0.221 nan 8.280 nan 0.000 0.534 862 L N 2.696 123.966 121.223 0.078 0.000 2.556 862 L HA 0.151 4.495 4.340 0.006 0.000 0.226 862 L C 0.278 177.165 176.870 0.029 0.000 1.089 862 L CA 0.287 55.149 54.840 0.036 0.000 0.864 862 L CB 0.568 42.634 42.059 0.012 0.000 1.067 862 L HN 0.188 nan 8.230 nan 0.000 0.477 863 V N 0.029 119.969 119.914 0.043 0.000 2.914 863 V HA 0.325 4.449 4.120 0.006 0.000 0.314 863 V C -0.156 175.943 176.094 0.008 0.000 1.084 863 V CA -1.019 61.292 62.300 0.019 0.000 0.963 863 V CB 2.341 34.173 31.823 0.015 0.000 1.025 863 V HN 0.153 nan 8.190 nan 0.000 0.432 864 K N 0.000 120.389 120.400 -0.019 0.000 2.780 864 K HA 0.000 4.324 4.320 0.006 0.000 0.191 864 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 864 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 864 K HN 0.000 nan 8.250 nan 0.000 0.543