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 1hw9_1_D DATA FIRST_RESID 464 DATA SEQUENCE DAEIIQXXXX XXXXAYKLET LIETHERGVS IRRQLLSKKL SEPSSLQYLP DATA SEQUENCE YRDYNYSLVM GACCENVIGY MPIPVGVAGP LCLDEKEFQV PMATTEGCLV DATA SEQUENCE ASTNRGCRAI GLGGGASSRV LADGMTRGPV VRLPRACDSA EVKAWLETSE DATA SEQUENCE GFAVIKEAFD STSRFARLQK LHTSIAGRNL YIRFQSRSGD AMGMNMISKG DATA SEQUENCE TEKALSKLHE YFPEMQILAV SGNYCTDKKP AAINWIEGRG KSVVCEAVIP DATA SEQUENCE AKVVREVLKT TTEAMIEVNI NKNLVGSAMA GSIGGYNAHA ANIVTAIYIA DATA SEQUENCE CGQDAAQNVG SSNCITLMEA SGPTNEDLYI SCTMPSIEIG TVGGGTNLLP DATA SEQUENCE QQACLQMLGV QGACKDNPGE NARQLARIVC GTVMAGELSL MAALAA 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 464 D HA 0.000 nan 4.640 nan 0.000 0.175 464 D C 0.000 176.290 176.300 -0.017 0.000 2.045 464 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 464 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 465 A N 1.383 124.196 122.820 -0.013 0.000 2.481 465 A HA -0.263 4.061 4.320 0.005 0.000 0.204 465 A C 1.361 178.935 177.584 -0.017 0.000 1.187 465 A CA 1.864 53.893 52.037 -0.014 0.000 0.928 465 A CB -0.740 18.254 19.000 -0.010 0.000 0.788 465 A HN 0.246 nan 8.150 nan 0.000 0.548 466 E N -0.434 119.756 120.200 -0.016 0.000 2.403 466 E HA 0.210 4.564 4.350 0.005 0.000 0.187 466 E C 1.249 177.836 176.600 -0.022 0.000 1.073 466 E CA -0.223 56.166 56.400 -0.019 0.000 0.888 466 E CB -0.118 29.573 29.700 -0.016 0.000 1.035 466 E HN 0.626 nan 8.360 nan 0.000 0.471 467 I N 0.536 121.091 120.570 -0.024 0.000 2.676 467 I HA -0.200 3.973 4.170 0.005 0.000 0.259 467 I C 2.016 178.112 176.117 -0.035 0.000 1.194 467 I CA 0.852 62.135 61.300 -0.029 0.000 1.473 467 I CB -0.052 37.931 38.000 -0.028 0.000 1.096 467 I HN 0.230 nan 8.210 nan 0.000 0.443 468 I N 0.169 120.718 120.570 -0.034 0.000 2.614 468 I HA -0.212 3.961 4.170 0.005 0.000 0.258 468 I C 1.609 177.703 176.117 -0.037 0.000 1.189 468 I CA 0.521 61.799 61.300 -0.037 0.000 1.462 468 I CB -0.288 37.692 38.000 -0.033 0.000 1.092 468 I HN 0.288 nan 8.210 nan 0.000 0.442 479 Y N 1.130 121.418 120.300 -0.021 0.000 2.574 479 Y HA 0.323 4.877 4.550 0.006 0.000 0.294 479 Y C 0.880 176.769 175.900 -0.019 0.000 1.142 479 Y CA 1.123 59.212 58.100 -0.018 0.000 1.314 479 Y CB -0.501 37.954 38.460 -0.008 0.000 0.991 479 Y HN 0.163 nan 8.280 nan 0.000 0.555 480 K N 1.414 121.783 120.400 -0.051 0.000 2.765 480 K HA 0.269 4.592 4.320 0.005 0.000 0.246 480 K C 0.166 176.733 176.600 -0.054 0.000 1.254 480 K CA -0.092 56.190 56.287 -0.009 0.000 1.219 480 K CB 0.087 32.559 32.500 -0.047 0.000 1.747 480 K HN 0.414 nan 8.250 nan 0.000 0.372 481 L N 0.066 121.265 121.223 -0.039 0.000 2.262 481 L HA -0.021 4.322 4.340 0.005 0.000 0.197 481 L C 1.290 178.115 176.870 -0.074 0.000 1.073 481 L CA 0.846 55.649 54.840 -0.061 0.000 0.800 481 L CB 0.186 42.209 42.059 -0.061 0.000 0.987 481 L HN 0.281 nan 8.230 nan 0.000 0.470 482 E N -0.454 119.693 120.200 -0.089 0.000 2.472 482 E HA -0.116 4.237 4.350 0.005 0.000 0.200 482 E C 1.670 178.195 176.600 -0.125 0.000 1.046 482 E CA 0.810 57.104 56.400 -0.177 0.000 0.871 482 E CB -0.073 29.462 29.700 -0.274 0.000 0.806 482 E HN 0.317 nan 8.360 nan 0.000 0.533 483 T N -0.120 114.401 114.554 -0.056 0.000 3.043 483 T HA 0.072 4.425 4.350 0.005 0.000 0.263 483 T C 1.485 176.164 174.700 -0.035 0.000 1.094 483 T CA 0.680 62.765 62.100 -0.026 0.000 1.127 483 T CB 0.141 69.010 68.868 0.002 0.000 0.905 483 T HN 0.115 nan 8.240 nan 0.000 0.490 484 L N -0.650 120.545 121.223 -0.048 0.000 2.541 484 L HA 0.437 4.780 4.340 0.005 0.000 0.187 484 L C 0.912 177.753 176.870 -0.047 0.000 1.098 484 L CA -0.050 54.764 54.840 -0.043 0.000 0.846 484 L CB -0.262 41.771 42.059 -0.044 0.000 1.151 484 L HN 0.088 nan 8.230 nan 0.000 0.492 485 I N 1.198 121.732 120.570 -0.060 0.000 3.194 485 I HA -0.064 4.110 4.170 0.005 0.000 0.283 485 I C 1.657 177.732 176.117 -0.070 0.000 1.199 485 I CA -0.053 61.212 61.300 -0.057 0.000 1.328 485 I CB 0.493 38.458 38.000 -0.058 0.000 1.404 485 I HN 0.344 nan 8.210 nan 0.000 0.618 486 E N 1.981 122.154 120.200 -0.045 0.000 2.021 486 E HA -0.026 4.327 4.350 0.005 0.000 0.191 486 E C 0.508 177.087 176.600 -0.035 0.000 0.971 486 E CA 0.721 57.102 56.400 -0.032 0.000 0.825 486 E CB -0.873 28.827 29.700 -0.001 0.000 0.788 486 E HN 0.574 nan 8.360 nan 0.000 0.460 487 T N 1.441 115.999 114.554 0.006 0.000 2.930 487 T HA 0.086 4.440 4.350 0.005 0.000 0.306 487 T C 0.541 175.260 174.700 0.032 0.000 1.045 487 T CA 0.102 62.241 62.100 0.066 0.000 1.134 487 T CB 0.548 69.467 68.868 0.086 0.000 0.961 487 T HN 0.236 nan 8.240 nan 0.000 0.545 488 H N 0.715 119.837 119.070 0.088 0.000 2.403 488 H HA 0.027 4.587 4.556 0.005 0.000 0.298 488 H C 2.222 177.590 175.328 0.066 0.000 1.059 488 H CA 1.250 57.353 56.048 0.091 0.000 1.363 488 H CB 0.243 30.109 29.762 0.174 0.000 1.410 488 H HN 0.740 nan 8.280 nan 0.000 0.528 489 E N 0.792 121.159 120.200 0.277 0.000 2.204 489 E HA -0.184 4.169 4.350 0.005 0.000 0.194 489 E C 2.215 178.937 176.600 0.202 0.000 0.989 489 E CA 0.497 57.061 56.400 0.272 0.000 0.824 489 E CB 0.174 30.049 29.700 0.291 0.000 0.756 489 E HN 0.335 nan 8.360 nan 0.000 0.477 490 R N -0.430 120.143 120.500 0.122 0.000 2.075 490 R HA -0.043 4.301 4.340 0.005 0.000 0.226 490 R C 2.341 178.646 176.300 0.009 0.000 1.114 490 R CA 1.177 57.321 56.100 0.073 0.000 0.972 490 R CB -0.363 29.963 30.300 0.045 0.000 0.869 490 R HN 0.201 nan 8.270 nan 0.000 0.437 491 G N 0.013 108.798 108.800 -0.025 0.000 2.432 491 G HA2 -0.184 3.780 3.960 0.005 0.000 0.219 491 G HA3 -0.184 3.780 3.960 0.005 0.000 0.219 491 G C 1.311 176.156 174.900 -0.092 0.000 1.135 491 G CA 0.762 45.822 45.100 -0.067 0.000 0.767 491 G HN 0.211 nan 8.290 nan 0.000 0.550 492 V N 0.439 120.284 119.914 -0.115 0.000 2.407 492 V HA -0.118 4.005 4.120 0.005 0.000 0.245 492 V C 2.970 178.921 176.094 -0.238 0.000 1.041 492 V CA 1.993 64.176 62.300 -0.196 0.000 1.040 492 V CB -0.091 31.550 31.823 -0.303 0.000 0.671 492 V HN 0.473 nan 8.190 nan 0.000 0.455 493 S N -0.189 115.405 115.700 -0.175 0.000 2.370 493 S HA -0.189 4.285 4.470 0.005 0.000 0.226 493 S C 1.933 176.422 174.600 -0.186 0.000 1.033 493 S CA 1.887 59.930 58.200 -0.261 0.000 1.011 493 S CB -0.354 62.852 63.200 0.009 0.000 0.852 493 S HN 0.505 nan 8.310 nan 0.000 0.457 494 I N 0.688 121.192 120.570 -0.110 0.000 2.315 494 I HA -0.121 4.052 4.170 0.005 0.000 0.248 494 I C 2.769 178.825 176.117 -0.100 0.000 1.117 494 I CA 1.268 62.516 61.300 -0.088 0.000 1.404 494 I CB -0.298 37.665 38.000 -0.063 0.000 1.071 494 I HN 0.288 nan 8.210 nan 0.000 0.419 495 R N 1.120 121.553 120.500 -0.112 0.000 2.120 495 R HA -0.131 4.212 4.340 0.005 0.000 0.234 495 R C 2.363 178.596 176.300 -0.113 0.000 1.123 495 R CA 1.292 57.334 56.100 -0.097 0.000 0.975 495 R CB -0.051 30.197 30.300 -0.086 0.000 0.866 495 R HN 0.245 nan 8.270 nan 0.000 0.446 496 R N -0.285 120.113 120.500 -0.170 0.000 2.115 496 R HA -0.092 4.252 4.340 0.005 0.000 0.230 496 R C 2.326 178.545 176.300 -0.135 0.000 1.111 496 R CA 1.558 57.548 56.100 -0.184 0.000 0.976 496 R CB -0.068 30.043 30.300 -0.315 0.000 0.870 496 R HN 0.414 nan 8.270 nan 0.000 0.445 497 Q N 0.394 120.122 119.800 -0.121 0.000 2.083 497 Q HA -0.044 4.300 4.340 0.005 0.000 0.198 497 Q C 2.204 178.165 176.000 -0.065 0.000 0.969 497 Q CA 0.982 56.734 55.803 -0.085 0.000 0.838 497 Q CB -0.001 28.693 28.738 -0.074 0.000 0.900 497 Q HN 0.326 nan 8.270 nan 0.000 0.436 498 L N 0.449 121.634 121.223 -0.064 0.000 2.083 498 L HA -0.200 4.143 4.340 0.005 0.000 0.209 498 L C 2.382 179.226 176.870 -0.043 0.000 1.083 498 L CA 0.613 55.423 54.840 -0.050 0.000 0.752 498 L CB -0.377 41.651 42.059 -0.051 0.000 0.899 498 L HN 0.267 nan 8.230 nan 0.000 0.433 499 L N -0.086 121.108 121.223 -0.049 0.000 2.109 499 L HA -0.152 4.192 4.340 0.005 0.000 0.207 499 L C 2.770 179.618 176.870 -0.036 0.000 1.086 499 L CA 1.966 56.782 54.840 -0.040 0.000 0.760 499 L CB -0.515 41.517 42.059 -0.045 0.000 0.910 499 L HN 0.302 nan 8.230 nan 0.000 0.437 500 S N -0.996 114.677 115.700 -0.045 0.000 2.419 500 S HA -0.241 4.232 4.470 0.005 0.000 0.235 500 S C 1.840 176.423 174.600 -0.027 0.000 1.019 500 S CA 1.298 59.476 58.200 -0.037 0.000 0.982 500 S CB -0.733 62.440 63.200 -0.044 0.000 0.789 500 S HN 0.569 nan 8.310 nan 0.000 0.490 501 K N 0.992 121.376 120.400 -0.027 0.000 2.486 501 K HA 0.112 4.435 4.320 0.005 0.000 0.194 501 K C 1.293 177.883 176.600 -0.017 0.000 1.033 501 K CA 0.683 56.958 56.287 -0.021 0.000 1.004 501 K CB 0.012 32.499 32.500 -0.023 0.000 0.798 501 K HN 0.451 nan 8.250 nan 0.000 0.495 502 K N 0.138 120.528 120.400 -0.016 0.000 2.402 502 K HA 0.216 4.539 4.320 0.005 0.000 0.204 502 K C -0.098 176.496 176.600 -0.010 0.000 1.056 502 K CA -0.106 56.174 56.287 -0.012 0.000 1.069 502 K CB 0.707 33.200 32.500 -0.011 0.000 0.888 502 K HN -0.039 nan 8.250 nan 0.000 0.546 503 L N 0.629 121.846 121.223 -0.011 0.000 2.343 503 L HA 0.213 4.556 4.340 0.005 0.000 0.275 503 L C 1.522 178.388 176.870 -0.006 0.000 1.056 503 L CA -0.340 54.495 54.840 -0.008 0.000 0.804 503 L CB 1.691 43.744 42.059 -0.010 0.000 1.203 503 L HN 0.010 nan 8.230 nan 0.000 0.440 504 S N 1.264 116.962 115.700 -0.003 0.000 2.453 504 S HA -0.011 4.463 4.470 0.005 0.000 0.231 504 S C 0.561 175.161 174.600 0.001 0.000 1.005 504 S CA 0.930 59.129 58.200 -0.001 0.000 0.949 504 S CB 0.014 63.214 63.200 0.000 0.000 0.774 504 S HN 0.667 nan 8.310 nan 0.000 0.510 505 E N 0.985 121.186 120.200 0.001 0.000 2.914 505 E HA 0.201 4.554 4.350 0.005 0.000 0.246 505 E C -2.184 174.417 176.600 0.003 0.000 1.146 505 E CA -1.593 54.810 56.400 0.005 0.000 0.803 505 E CB 1.737 31.443 29.700 0.011 0.000 1.409 505 E HN 0.274 nan 8.360 nan 0.000 0.392 506 P HA -0.174 nan 4.420 nan 0.000 0.225 506 P C 1.192 178.486 177.300 -0.010 0.000 1.148 506 P CA 1.029 64.122 63.100 -0.011 0.000 0.779 506 P CB 0.311 32.003 31.700 -0.014 0.000 0.780 507 S N -0.344 115.358 115.700 0.004 0.000 2.522 507 S HA -0.059 4.414 4.470 0.005 0.000 0.227 507 S C 2.047 176.667 174.600 0.033 0.000 0.986 507 S CA 0.805 59.012 58.200 0.012 0.000 0.929 507 S CB -1.208 62.008 63.200 0.027 0.000 0.769 507 S HN 0.298 nan 8.310 nan 0.000 0.529 508 S N 2.532 118.253 115.700 0.036 0.000 2.370 508 S HA -0.039 4.434 4.470 0.005 0.000 0.226 508 S C 1.590 176.220 174.600 0.050 0.000 1.033 508 S CA 0.867 59.102 58.200 0.058 0.000 1.011 508 S CB -0.866 62.355 63.200 0.035 0.000 0.852 508 S HN 0.376 nan 8.310 nan 0.000 0.457 509 L N 1.999 123.222 121.223 0.001 0.000 2.450 509 L HA 0.025 4.368 4.340 0.005 0.000 0.224 509 L C 2.657 179.496 176.870 -0.052 0.000 1.149 509 L CA 1.231 56.053 54.840 -0.030 0.000 0.816 509 L CB -1.164 40.857 42.059 -0.064 0.000 0.932 509 L HN 0.442 nan 8.230 nan 0.000 0.449 510 Q N -2.017 117.737 119.800 -0.077 0.000 2.224 510 Q HA -0.158 4.186 4.340 0.005 0.000 0.203 510 Q C 1.291 177.061 176.000 -0.383 0.000 0.970 510 Q CA 1.395 57.062 55.803 -0.227 0.000 0.865 510 Q CB -0.052 28.502 28.738 -0.306 0.000 0.922 510 Q HN 0.537 nan 8.270 nan 0.000 0.445 511 Y N -0.594 119.704 120.300 -0.004 0.000 2.457 511 Y HA 0.128 4.681 4.550 0.005 0.000 0.263 511 Y C 0.174 176.055 175.900 -0.032 0.000 1.164 511 Y CA -0.536 57.558 58.100 -0.011 0.000 1.274 511 Y CB 0.721 39.176 38.460 -0.008 0.000 1.097 511 Y HN 0.048 nan 8.280 nan 0.000 0.523 512 L N 2.996 124.242 121.223 0.039 0.000 2.268 512 L HA 0.468 4.811 4.340 0.005 0.000 0.289 512 L C -2.644 174.173 176.870 -0.088 0.000 1.064 512 L CA -2.391 52.431 54.840 -0.030 0.000 0.824 512 L CB 0.262 42.301 42.059 -0.033 0.000 1.202 512 L HN -0.190 nan 8.230 nan 0.000 0.433 513 P HA 0.122 nan 4.420 nan 0.000 0.270 513 P C -0.991 176.071 177.300 -0.396 0.000 1.227 513 P CA 0.451 63.325 63.100 -0.375 0.000 0.788 513 P CB 0.307 31.591 31.700 -0.693 0.000 0.926 514 Y N -2.437 117.690 120.300 -0.289 0.000 2.592 514 Y HA 0.291 4.844 4.550 0.005 0.000 0.309 514 Y C 0.212 176.341 175.900 0.382 0.000 0.928 514 Y CA -0.494 57.661 58.100 0.091 0.000 0.941 514 Y CB -0.115 38.386 38.460 0.069 0.000 1.422 514 Y HN -0.036 nan 8.280 nan 0.000 0.579 515 R N 3.635 123.859 120.500 -0.461 0.000 2.590 515 R HA 0.064 4.408 4.340 0.005 0.000 0.274 515 R C -0.452 175.873 176.300 0.041 0.000 1.061 515 R CA 1.054 56.925 56.100 -0.382 0.000 1.081 515 R CB -0.318 29.746 30.300 -0.393 0.000 0.984 515 R HN 0.544 nan 8.270 nan 0.000 0.448 516 D N 1.564 121.990 120.400 0.044 0.000 2.927 516 D HA -0.291 4.352 4.640 0.005 0.000 0.236 516 D C -0.855 175.486 176.300 0.068 0.000 1.163 516 D CA 1.091 55.124 54.000 0.054 0.000 0.801 516 D CB -0.970 39.842 40.800 0.019 0.000 0.975 516 D HN 0.476 nan 8.370 nan 0.000 0.413 517 Y N 0.731 120.959 120.300 -0.121 0.000 2.433 517 Y HA 0.293 4.847 4.550 0.005 0.000 0.337 517 Y C -0.400 175.236 175.900 -0.440 0.000 1.026 517 Y CA -1.272 56.603 58.100 -0.374 0.000 1.037 517 Y CB 1.218 39.332 38.460 -0.577 0.000 1.245 517 Y HN -0.102 nan 8.280 nan 0.000 0.443 518 N N 4.771 122.859 118.700 -1.020 0.000 2.498 518 N HA 0.020 4.763 4.740 0.005 0.000 0.277 518 N C -0.171 174.984 175.510 -0.592 0.000 1.208 518 N CA 0.589 53.252 53.050 -0.646 0.000 1.029 518 N CB -0.240 37.936 38.487 -0.518 0.000 1.403 518 N HN 0.743 nan 8.380 nan 0.000 0.500 519 Y N 0.634 120.886 120.300 -0.080 0.000 2.516 519 Y HA -0.047 4.506 4.550 0.005 0.000 0.291 519 Y C 2.234 178.065 175.900 -0.115 0.000 1.131 519 Y CA 0.297 58.447 58.100 0.083 0.000 1.281 519 Y CB 0.322 38.920 38.460 0.230 0.000 1.013 519 Y HN 0.447 nan 8.280 nan 0.000 0.554 520 S N 0.359 115.916 115.700 -0.238 0.000 2.383 520 S HA -0.186 4.288 4.470 0.005 0.000 0.229 520 S C 1.888 176.414 174.600 -0.124 0.000 1.030 520 S CA 1.258 59.232 58.200 -0.376 0.000 1.002 520 S CB -0.415 62.567 63.200 -0.363 0.000 0.829 520 S HN 0.430 nan 8.310 nan 0.000 0.467 521 L N 0.630 121.796 121.223 -0.095 0.000 2.313 521 L HA 0.020 4.363 4.340 0.005 0.000 0.214 521 L C 2.057 178.942 176.870 0.025 0.000 1.119 521 L CA 0.470 55.282 54.840 -0.047 0.000 0.809 521 L CB -0.401 41.606 42.059 -0.087 0.000 0.933 521 L HN 0.200 nan 8.230 nan 0.000 0.449 522 V N -1.382 118.586 119.914 0.090 0.000 2.446 522 V HA -0.026 4.097 4.120 0.005 0.000 0.244 522 V C 1.378 177.567 176.094 0.157 0.000 1.039 522 V CA 0.560 62.958 62.300 0.164 0.000 1.045 522 V CB -0.219 31.790 31.823 0.309 0.000 0.681 522 V HN 0.229 nan 8.190 nan 0.000 0.459 523 M N 0.810 120.522 119.600 0.186 0.000 2.252 523 M HA 0.258 4.741 4.480 0.005 0.000 0.348 523 M C 1.427 177.802 176.300 0.125 0.000 1.334 523 M CA 1.081 56.491 55.300 0.183 0.000 1.071 523 M CB -1.129 31.640 32.600 0.282 0.000 1.763 523 M HN 0.475 nan 8.290 nan 0.000 0.452 524 G N 2.276 111.136 108.800 0.100 0.000 2.148 524 G HA2 -0.143 3.820 3.960 0.005 0.000 0.254 524 G HA3 -0.143 3.820 3.960 0.005 0.000 0.254 524 G C 0.521 175.451 174.900 0.050 0.000 0.981 524 G CA 0.739 45.880 45.100 0.070 0.000 0.670 524 G HN 1.073 nan 8.290 nan 0.000 0.528 525 A N -2.686 120.166 122.820 0.054 0.000 1.570 525 A HA 0.458 4.782 4.320 0.005 0.000 0.212 525 A C 1.732 179.339 177.584 0.038 0.000 1.855 525 A CA 1.613 53.673 52.037 0.038 0.000 1.415 525 A CB -0.281 18.738 19.000 0.032 0.000 1.376 525 A HN 0.897 nan 8.150 nan 0.000 0.370 526 C N -0.785 118.548 119.300 0.056 0.000 3.188 526 C HA 0.602 5.065 4.460 0.005 0.000 0.315 526 C C 0.640 175.667 174.990 0.061 0.000 1.285 526 C CA -0.079 58.972 59.018 0.055 0.000 1.729 526 C CB -0.738 27.041 27.740 0.064 0.000 2.257 526 C HN 0.683 nan 8.230 nan 0.000 0.645 527 C N 0.669 120.013 119.300 0.074 0.000 3.284 527 C HA 0.592 5.055 4.460 0.005 0.000 0.338 527 C C -1.932 173.096 174.990 0.064 0.000 1.237 527 C CA -0.291 58.768 59.018 0.068 0.000 1.276 527 C CB 1.139 28.934 27.740 0.091 0.000 1.601 527 C HN 0.512 nan 8.230 nan 0.000 0.494 528 E N 1.691 121.914 120.200 0.038 0.000 2.359 528 E HA 0.552 4.905 4.350 0.005 0.000 0.266 528 E C -0.327 176.293 176.600 0.032 0.000 0.920 528 E CA -0.405 56.010 56.400 0.025 0.000 0.788 528 E CB 0.681 30.361 29.700 -0.034 0.000 1.279 528 E HN 0.595 nan 8.360 nan 0.000 0.438 529 N N -0.655 118.075 118.700 0.050 0.000 2.727 529 N HA -0.146 4.597 4.740 0.005 0.000 0.249 529 N C -0.972 174.553 175.510 0.026 0.000 1.048 529 N CA 0.461 53.543 53.050 0.054 0.000 0.714 529 N CB -1.707 36.810 38.487 0.050 0.000 0.959 529 N HN 0.210 nan 8.380 nan 0.000 0.544 530 V N 1.234 121.162 119.914 0.024 0.000 2.540 530 V HA 0.008 4.131 4.120 0.005 0.000 0.297 530 V C 1.879 177.946 176.094 -0.044 0.000 1.024 530 V CA 0.535 62.844 62.300 0.015 0.000 1.105 530 V CB 0.374 32.220 31.823 0.039 0.000 0.938 530 V HN 0.411 nan 8.190 nan 0.000 0.482 531 I N 1.669 122.223 120.570 -0.027 0.000 4.050 531 I HA 0.765 4.939 4.170 0.005 0.000 0.327 531 I C 0.657 176.744 176.117 -0.051 0.000 1.473 531 I CA 0.222 61.474 61.300 -0.079 0.000 1.124 531 I CB 0.408 38.366 38.000 -0.070 0.000 1.129 531 I HN 0.749 nan 8.210 nan 0.000 0.428 532 G N 1.670 110.508 108.800 0.063 0.000 2.302 532 G HA2 0.146 4.110 3.960 0.005 0.000 0.264 532 G HA3 0.146 4.110 3.960 0.005 0.000 0.264 532 G C -1.806 173.190 174.900 0.160 0.000 1.335 532 G CA -0.266 44.921 45.100 0.145 0.000 0.982 532 G HN 0.464 nan 8.290 nan 0.000 0.473 533 Y N -2.416 117.902 120.300 0.030 0.000 2.562 533 Y HA 0.868 5.421 4.550 0.005 0.000 0.345 533 Y C -0.563 175.310 175.900 -0.045 0.000 1.045 533 Y CA -1.962 56.081 58.100 -0.096 0.000 1.028 533 Y CB 1.916 40.156 38.460 -0.367 0.000 1.297 533 Y HN 0.804 nan 8.280 nan 0.000 0.463 534 M N 4.222 123.919 119.600 0.163 0.000 2.066 534 M HA 0.596 5.079 4.480 0.005 0.000 0.340 534 M C -2.978 173.425 176.300 0.172 0.000 1.053 534 M CA -2.831 52.536 55.300 0.111 0.000 0.983 534 M CB 0.815 33.453 32.600 0.063 0.000 1.520 534 M HN 0.498 nan 8.290 nan 0.000 0.428 535 P HA 0.321 nan 4.420 nan 0.000 0.282 535 P C -1.222 176.133 177.300 0.092 0.000 1.274 535 P CA -0.190 63.010 63.100 0.167 0.000 0.770 535 P CB 0.329 32.141 31.700 0.187 0.000 0.867 536 I N 5.316 125.929 120.570 0.071 0.000 2.362 536 I HA 0.278 4.451 4.170 0.005 0.000 0.289 536 I C -2.133 174.010 176.117 0.043 0.000 0.994 536 I CA -3.179 58.151 61.300 0.050 0.000 1.158 536 I CB 0.933 38.959 38.000 0.043 0.000 1.315 536 I HN 0.146 nan 8.210 nan 0.000 0.451 537 P HA 0.052 nan 4.420 nan 0.000 0.261 537 P C -0.470 176.847 177.300 0.028 0.000 1.183 537 P CA 0.115 63.234 63.100 0.032 0.000 0.761 537 P CB 0.476 32.192 31.700 0.028 0.000 0.785 538 V N 3.991 123.920 119.914 0.026 0.000 2.370 538 V HA 0.643 4.766 4.120 0.005 0.000 0.283 538 V C 0.859 176.965 176.094 0.021 0.000 1.023 538 V CA -0.161 62.152 62.300 0.023 0.000 0.857 538 V CB 1.436 33.271 31.823 0.020 0.000 0.985 538 V HN 0.745 nan 8.190 nan 0.000 0.443 539 G N 2.613 111.425 108.800 0.021 0.000 2.597 539 G HA2 0.672 4.635 3.960 0.005 0.000 0.317 539 G HA3 0.672 4.635 3.960 0.005 0.000 0.317 539 G C -1.399 173.514 174.900 0.021 0.000 1.230 539 G CA -0.698 44.414 45.100 0.020 0.000 0.996 539 G HN 0.642 nan 8.290 nan 0.000 0.490 540 V N -0.352 119.575 119.914 0.022 0.000 2.588 540 V HA 0.801 4.924 4.120 0.005 0.000 0.304 540 V C -0.380 175.730 176.094 0.027 0.000 1.042 540 V CA -0.446 61.870 62.300 0.025 0.000 0.877 540 V CB 1.419 33.258 31.823 0.026 0.000 0.996 540 V HN 1.333 nan 8.190 nan 0.000 0.425 541 A N 4.507 127.345 122.820 0.031 0.000 2.343 541 A HA 1.051 5.375 4.320 0.005 0.000 0.316 541 A C 0.126 177.735 177.584 0.042 0.000 1.104 541 A CA 0.195 52.251 52.037 0.032 0.000 0.768 541 A CB 1.448 20.466 19.000 0.029 0.000 1.213 541 A HN 2.187 nan 8.150 nan 0.000 0.456 542 G N 1.496 110.320 108.800 0.039 0.000 2.341 542 G HA2 0.470 4.433 3.960 0.005 0.000 0.293 542 G HA3 0.470 4.433 3.960 0.005 0.000 0.293 542 G C -3.400 171.520 174.900 0.032 0.000 1.298 542 G CA -0.337 44.791 45.100 0.046 0.000 0.868 542 G HN 0.731 nan 8.290 nan 0.000 0.540 543 P HA 0.486 nan 4.420 nan 0.000 0.275 543 P C -0.820 176.512 177.300 0.053 0.000 1.228 543 P CA -0.357 62.765 63.100 0.037 0.000 0.786 543 P CB 1.803 33.508 31.700 0.008 0.000 0.927 544 L N 3.916 125.197 121.223 0.097 0.000 2.262 544 L HA 0.294 4.637 4.340 0.005 0.000 0.288 544 L C -0.652 176.290 176.870 0.121 0.000 1.035 544 L CA -0.467 54.445 54.840 0.120 0.000 0.820 544 L CB -0.041 42.120 42.059 0.170 0.000 1.204 544 L HN 0.352 nan 8.230 nan 0.000 0.424 545 C N 6.400 125.742 119.300 0.069 0.000 2.289 545 C HA 0.554 5.017 4.460 0.005 0.000 0.340 545 C C -0.040 174.996 174.990 0.076 0.000 1.152 545 C CA -0.639 58.405 59.018 0.043 0.000 1.650 545 C CB -1.060 26.691 27.740 0.018 0.000 2.203 545 C HN 0.694 nan 8.230 nan 0.000 0.511 546 L N 4.170 125.465 121.223 0.121 0.000 2.438 546 L HA 0.478 4.822 4.340 0.005 0.000 0.270 546 L C -0.195 176.761 176.870 0.144 0.000 0.972 546 L CA 0.499 55.431 54.840 0.154 0.000 0.831 546 L CB 1.000 43.203 42.059 0.240 0.000 1.273 546 L HN 0.675 nan 8.230 nan 0.000 0.405 547 D N 3.977 124.432 120.400 0.093 0.000 2.708 547 D HA -0.241 4.402 4.640 0.005 0.000 0.236 547 D C 0.063 176.389 176.300 0.043 0.000 1.146 547 D CA 1.320 55.364 54.000 0.073 0.000 0.662 547 D CB -0.524 40.335 40.800 0.098 0.000 1.059 547 D HN 0.982 nan 8.370 nan 0.000 0.428 548 E N -2.020 118.191 120.200 0.019 0.000 2.637 548 E HA -0.270 4.083 4.350 0.005 0.000 0.265 548 E C 0.093 176.659 176.600 -0.056 0.000 1.073 548 E CA 1.147 57.540 56.400 -0.012 0.000 0.778 548 E CB -0.630 29.067 29.700 -0.005 0.000 1.362 548 E HN 0.522 nan 8.360 nan 0.000 0.413 549 K N -0.095 120.247 120.400 -0.097 0.000 2.466 549 K HA 0.526 4.849 4.320 0.005 0.000 0.260 549 K C -0.680 175.713 176.600 -0.345 0.000 1.011 549 K CA -0.815 55.310 56.287 -0.269 0.000 0.871 549 K CB 1.872 34.122 32.500 -0.416 0.000 1.404 549 K HN -0.042 nan 8.250 nan 0.000 0.450 550 E N 1.139 121.036 120.200 -0.506 0.000 2.234 550 E HA 0.379 4.732 4.350 0.005 0.000 0.266 550 E C -1.386 174.896 176.600 -0.529 0.000 0.877 550 E CA -0.541 55.647 56.400 -0.353 0.000 0.758 550 E CB 1.519 31.114 29.700 -0.175 0.000 1.170 550 E HN 0.259 nan 8.360 nan 0.000 0.415 551 F N 1.323 121.274 119.950 0.003 0.000 2.520 551 F HA 0.266 4.796 4.527 0.006 0.000 0.322 551 F C 0.221 176.022 175.800 0.003 0.000 1.103 551 F CA -1.063 56.939 58.000 0.002 0.000 0.926 551 F CB 1.831 40.834 39.000 0.003 0.000 1.154 551 F HN 0.103 nan 8.300 nan 0.000 0.453 552 Q N 3.228 123.149 119.800 0.201 0.000 2.398 552 Q HA 0.343 4.687 4.340 0.005 0.000 0.251 552 Q C -0.767 175.297 176.000 0.107 0.000 0.999 552 Q CA -0.492 55.378 55.803 0.112 0.000 0.874 552 Q CB 1.834 30.614 28.738 0.070 0.000 1.215 552 Q HN 0.391 nan 8.270 nan 0.000 0.470 553 V N 5.817 125.782 119.914 0.084 0.000 2.408 553 V HA 0.244 4.367 4.120 0.005 0.000 0.267 553 V C -1.891 174.223 176.094 0.034 0.000 1.047 553 V CA -1.512 60.818 62.300 0.050 0.000 0.937 553 V CB 0.840 32.684 31.823 0.036 0.000 0.999 553 V HN 0.516 nan 8.190 nan 0.000 0.472 554 P HA 0.362 nan 4.420 nan 0.000 0.281 554 P C -0.932 176.381 177.300 0.021 0.000 1.252 554 P CA -0.290 62.824 63.100 0.022 0.000 0.778 554 P CB 0.941 32.652 31.700 0.018 0.000 0.895 555 M N 2.651 122.263 119.600 0.021 0.000 2.106 555 M HA 0.434 4.917 4.480 0.005 0.000 0.288 555 M C -0.348 175.965 176.300 0.022 0.000 0.941 555 M CA -0.649 54.663 55.300 0.020 0.000 0.934 555 M CB 2.426 35.034 32.600 0.014 0.000 1.551 555 M HN 0.270 nan 8.290 nan 0.000 0.437 556 A N 2.586 125.422 122.820 0.026 0.000 2.310 556 A HA 0.699 5.022 4.320 0.005 0.000 0.300 556 A C -0.099 177.499 177.584 0.025 0.000 1.269 556 A CA -0.126 51.928 52.037 0.028 0.000 0.909 556 A CB 0.373 19.392 19.000 0.033 0.000 1.144 556 A HN 0.742 nan 8.150 nan 0.000 0.540 557 T N 0.243 114.810 114.554 0.022 0.000 2.853 557 T HA 0.526 4.880 4.350 0.005 0.000 0.311 557 T C 0.528 175.240 174.700 0.020 0.000 1.307 557 T CA 0.353 62.465 62.100 0.019 0.000 1.019 557 T CB 1.440 70.317 68.868 0.015 0.000 1.264 557 T HN 0.991 nan 8.240 nan 0.000 0.497 558 T N -0.555 114.009 114.554 0.018 0.000 3.132 558 T HA 0.381 4.735 4.350 0.005 0.000 0.274 558 T C 0.234 174.942 174.700 0.014 0.000 1.011 558 T CA -0.297 61.813 62.100 0.016 0.000 0.899 558 T CB -0.025 68.852 68.868 0.015 0.000 1.089 558 T HN 0.568 nan 8.240 nan 0.000 0.543 559 E N 1.358 121.567 120.200 0.016 0.000 2.115 559 E HA 0.524 4.877 4.350 0.005 0.000 0.282 559 E C 0.519 177.131 176.600 0.019 0.000 0.987 559 E CA -0.803 55.608 56.400 0.017 0.000 0.797 559 E CB 0.667 30.380 29.700 0.022 0.000 1.086 559 E HN 0.494 nan 8.360 nan 0.000 0.397 560 G N 2.368 111.176 108.800 0.015 0.000 2.491 560 G HA2 0.093 4.057 3.960 0.005 0.000 0.238 560 G HA3 0.093 4.057 3.960 0.005 0.000 0.238 560 G C 0.557 175.468 174.900 0.017 0.000 1.277 560 G CA 0.054 45.162 45.100 0.014 0.000 0.851 560 G HN 0.947 nan 8.290 nan 0.000 0.573 561 C N 0.598 119.909 119.300 0.018 0.000 5.716 561 C HA -0.204 4.259 4.460 0.005 0.000 0.276 561 C C 2.345 177.355 174.990 0.034 0.000 1.974 561 C CA 0.615 59.645 59.018 0.020 0.000 1.737 561 C CB -2.006 25.741 27.740 0.012 0.000 2.710 561 C HN 0.823 nan 8.230 nan 0.000 0.494 562 L N 1.773 123.022 121.223 0.043 0.000 1.970 562 L HA -0.084 4.259 4.340 0.005 0.000 0.212 562 L C 2.351 179.251 176.870 0.051 0.000 1.071 562 L CA 2.791 57.669 54.840 0.064 0.000 0.751 562 L CB -0.745 41.346 42.059 0.053 0.000 0.889 562 L HN 0.359 nan 8.230 nan 0.000 0.432 563 V N 0.116 120.050 119.914 0.033 0.000 2.343 563 V HA -0.283 3.841 4.120 0.005 0.000 0.247 563 V C 2.790 178.902 176.094 0.029 0.000 1.051 563 V CA 1.626 63.942 62.300 0.028 0.000 1.036 563 V CB -1.534 30.303 31.823 0.023 0.000 0.654 563 V HN 0.623 nan 8.190 nan 0.000 0.451 564 A N -0.627 122.209 122.820 0.027 0.000 1.877 564 A HA -0.242 4.081 4.320 0.005 0.000 0.216 564 A C 2.566 180.167 177.584 0.028 0.000 1.186 564 A CA 2.289 54.340 52.037 0.024 0.000 0.620 564 A CB -0.878 18.134 19.000 0.019 0.000 0.822 564 A HN 0.464 nan 8.150 nan 0.000 0.443 565 S N -1.011 114.711 115.700 0.035 0.000 2.356 565 S HA -0.149 4.325 4.470 0.005 0.000 0.223 565 S C 2.074 176.706 174.600 0.052 0.000 1.032 565 S CA 2.217 60.442 58.200 0.042 0.000 1.005 565 S CB -0.593 62.639 63.200 0.054 0.000 0.867 565 S HN 0.638 nan 8.310 nan 0.000 0.449 566 T N 1.747 116.336 114.554 0.058 0.000 2.788 566 T HA -0.071 4.283 4.350 0.005 0.000 0.268 566 T C 1.731 176.453 174.700 0.036 0.000 1.044 566 T CA 1.485 63.614 62.100 0.049 0.000 1.139 566 T CB -0.627 68.260 68.868 0.032 0.000 0.867 566 T HN 0.473 nan 8.240 nan 0.000 0.454 567 N N 1.051 119.770 118.700 0.032 0.000 2.120 567 N HA -0.077 4.667 4.740 0.005 0.000 0.188 567 N C 1.920 177.445 175.510 0.025 0.000 1.024 567 N CA 1.166 54.232 53.050 0.027 0.000 0.852 567 N CB -0.169 38.332 38.487 0.024 0.000 1.003 567 N HN 0.285 nan 8.380 nan 0.000 0.424 568 R N -0.556 119.959 120.500 0.024 0.000 2.096 568 R HA -0.061 4.283 4.340 0.005 0.000 0.235 568 R C 2.081 178.393 176.300 0.021 0.000 1.127 568 R CA 1.594 57.706 56.100 0.020 0.000 0.968 568 R CB -0.653 29.658 30.300 0.017 0.000 0.861 568 R HN 0.336 nan 8.270 nan 0.000 0.440 569 G N -0.024 108.792 108.800 0.027 0.000 2.418 569 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 569 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 569 G C 1.517 176.431 174.900 0.022 0.000 1.158 569 G CA 0.906 46.022 45.100 0.026 0.000 0.771 569 G HN 0.425 nan 8.290 nan 0.000 0.545 570 C N -0.039 119.277 119.300 0.026 0.000 2.425 570 C HA 0.050 4.513 4.460 0.005 0.000 0.277 570 C C 2.831 177.835 174.990 0.023 0.000 1.280 570 C CA 0.889 59.924 59.018 0.028 0.000 1.744 570 C CB -0.713 27.048 27.740 0.035 0.000 1.989 570 C HN 0.515 nan 8.230 nan 0.000 0.491 571 R N 1.988 122.500 120.500 0.020 0.000 2.083 571 R HA -0.084 4.260 4.340 0.005 0.000 0.237 571 R C 2.161 178.469 176.300 0.014 0.000 1.137 571 R CA 2.260 58.369 56.100 0.016 0.000 0.951 571 R CB -0.857 29.452 30.300 0.014 0.000 0.851 571 R HN 0.417 nan 8.270 nan 0.000 0.434 572 A N 0.240 123.068 122.820 0.013 0.000 1.933 572 A HA -0.096 4.227 4.320 0.005 0.000 0.218 572 A C 2.306 179.896 177.584 0.011 0.000 1.175 572 A CA 1.681 53.725 52.037 0.011 0.000 0.628 572 A CB -0.587 18.419 19.000 0.010 0.000 0.814 572 A HN 0.409 nan 8.150 nan 0.000 0.444 573 I N -0.652 119.925 120.570 0.012 0.000 2.286 573 I HA -0.137 4.036 4.170 0.005 0.000 0.245 573 I C 2.713 178.839 176.117 0.015 0.000 1.104 573 I CA 0.997 62.304 61.300 0.012 0.000 1.397 573 I CB -0.627 37.382 38.000 0.014 0.000 1.072 573 I HN 0.385 nan 8.210 nan 0.000 0.417 574 G N 1.192 110.001 108.800 0.016 0.000 2.418 574 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 574 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 574 G C 1.668 176.574 174.900 0.011 0.000 1.158 574 G CA 0.438 45.546 45.100 0.013 0.000 0.771 574 G HN 0.274 nan 8.290 nan 0.000 0.545 575 L N 0.908 122.137 121.223 0.011 0.000 2.456 575 L HA 0.080 4.423 4.340 0.005 0.000 0.224 575 L C 2.660 179.537 176.870 0.012 0.000 1.148 575 L CA 0.525 55.371 54.840 0.010 0.000 0.825 575 L CB -0.079 41.986 42.059 0.009 0.000 0.937 575 L HN 0.334 nan 8.230 nan 0.000 0.450 576 G N -1.461 107.347 108.800 0.013 0.000 3.088 576 G HA2 0.308 4.271 3.960 0.005 0.000 0.217 576 G HA3 0.308 4.271 3.960 0.005 0.000 0.217 576 G C 1.166 176.078 174.900 0.019 0.000 1.159 576 G CA 0.455 45.565 45.100 0.017 0.000 0.760 576 G HN 0.430 nan 8.290 nan 0.000 0.550 577 G N -1.377 107.433 108.800 0.016 0.000 2.144 577 G HA2 0.317 4.280 3.960 0.005 0.000 0.218 577 G HA3 0.317 4.280 3.960 0.005 0.000 0.218 577 G C 0.901 175.813 174.900 0.019 0.000 0.988 577 G CA 0.447 45.557 45.100 0.017 0.000 0.659 577 G HN 2.071 nan 8.290 nan 0.000 0.522 578 G N -1.214 107.598 108.800 0.019 0.000 2.756 578 G HA2 0.470 4.433 3.960 0.005 0.000 0.678 578 G HA3 0.470 4.433 3.960 0.005 0.000 0.678 578 G C 0.086 175.002 174.900 0.027 0.000 1.349 578 G CA 0.783 45.897 45.100 0.023 0.000 0.847 578 G HN 2.262 nan 8.290 nan 0.000 0.548 579 A N -0.305 122.535 122.820 0.034 0.000 2.356 579 A HA 0.954 5.277 4.320 0.005 0.000 0.323 579 A C 0.259 177.868 177.584 0.042 0.000 1.119 579 A CA 0.486 52.541 52.037 0.030 0.000 0.790 579 A CB 1.720 20.734 19.000 0.024 0.000 1.273 579 A HN 1.906 nan 8.150 nan 0.000 0.452 580 S N 0.456 116.178 115.700 0.038 0.000 2.503 580 S HA 0.781 5.255 4.470 0.005 0.000 0.301 580 S C -0.203 174.419 174.600 0.037 0.000 1.087 580 S CA -0.355 57.871 58.200 0.044 0.000 1.042 580 S CB 1.511 64.739 63.200 0.047 0.000 1.043 580 S HN 1.349 nan 8.310 nan 0.000 0.489 581 S N 2.435 118.158 115.700 0.038 0.000 2.595 581 S HA 0.818 5.292 4.470 0.005 0.000 0.281 581 S C -1.444 173.171 174.600 0.024 0.000 1.117 581 S CA -1.098 57.119 58.200 0.027 0.000 0.873 581 S CB 1.571 64.784 63.200 0.022 0.000 1.108 581 S HN 0.518 nan 8.310 nan 0.000 0.477 582 R N 0.877 121.386 120.500 0.015 0.000 2.604 582 R HA 0.515 4.858 4.340 0.005 0.000 0.281 582 R C -1.596 174.706 176.300 0.002 0.000 1.020 582 R CA -0.712 55.395 56.100 0.010 0.000 0.899 582 R CB 1.915 32.220 30.300 0.009 0.000 1.205 582 R HN 0.623 nan 8.270 nan 0.000 0.450 583 V N 5.085 125.000 119.914 0.001 0.000 2.385 583 V HA 0.180 4.304 4.120 0.005 0.000 0.269 583 V C 1.585 177.673 176.094 -0.009 0.000 1.043 583 V CA -0.077 62.221 62.300 -0.004 0.000 0.906 583 V CB 1.042 32.864 31.823 -0.000 0.000 0.995 583 V HN 0.627 nan 8.190 nan 0.000 0.467 584 L N 4.022 125.234 121.223 -0.018 0.000 2.249 584 L HA 0.472 4.815 4.340 0.005 0.000 0.207 584 L C 0.932 177.785 176.870 -0.029 0.000 1.090 584 L CA 0.887 55.710 54.840 -0.028 0.000 0.802 584 L CB -0.057 41.976 42.059 -0.043 0.000 0.947 584 L HN 0.736 nan 8.230 nan 0.000 0.453 585 A N -0.770 122.034 122.820 -0.026 0.000 2.612 585 A HA 0.590 4.914 4.320 0.005 0.000 0.293 585 A C -1.944 175.634 177.584 -0.010 0.000 1.075 585 A CA -0.427 51.597 52.037 -0.023 0.000 0.680 585 A CB 1.775 20.751 19.000 -0.039 0.000 1.279 585 A HN -0.030 nan 8.150 nan 0.000 0.411 586 D N -0.231 120.169 120.400 -0.000 0.000 2.763 586 D HA 0.579 5.222 4.640 0.005 0.000 0.235 586 D C -0.511 175.803 176.300 0.023 0.000 1.334 586 D CA 0.823 54.831 54.000 0.012 0.000 0.950 586 D CB 1.573 42.384 40.800 0.018 0.000 1.433 586 D HN 1.449 nan 8.370 nan 0.000 0.580 587 G N 2.573 111.390 108.800 0.029 0.000 1.984 587 G HA2 0.370 4.333 3.960 0.005 0.000 0.313 587 G HA3 0.370 4.333 3.960 0.005 0.000 0.313 587 G C -0.951 173.982 174.900 0.054 0.000 1.632 587 G CA -0.902 44.224 45.100 0.044 0.000 0.963 587 G HN 0.360 nan 8.290 nan 0.000 0.595 588 M N 2.475 122.121 119.600 0.076 0.000 2.240 588 M HA 0.725 5.208 4.480 0.005 0.000 0.333 588 M C 0.815 177.183 176.300 0.114 0.000 1.110 588 M CA -0.338 55.014 55.300 0.087 0.000 1.173 588 M CB 0.832 33.488 32.600 0.094 0.000 1.458 588 M HN 0.856 nan 8.290 nan 0.000 0.458 589 T N 1.552 116.175 114.554 0.115 0.000 2.907 589 T HA 0.893 5.246 4.350 0.005 0.000 0.290 589 T C -1.045 173.763 174.700 0.180 0.000 1.066 589 T CA -0.995 61.194 62.100 0.149 0.000 1.012 589 T CB 1.719 70.648 68.868 0.102 0.000 1.184 589 T HN 0.735 nan 8.240 nan 0.000 0.522 590 R N -0.231 120.420 120.500 0.251 0.000 2.515 590 R HA 0.635 4.978 4.340 0.005 0.000 0.278 590 R C -0.611 175.907 176.300 0.363 0.000 1.107 590 R CA -0.417 55.838 56.100 0.259 0.000 0.945 590 R CB 1.535 31.972 30.300 0.229 0.000 1.219 590 R HN 1.158 nan 8.270 nan 0.000 0.434 591 G N 5.509 114.506 108.800 0.329 0.000 4.106 591 G HA2 0.355 4.318 3.960 0.005 0.000 0.344 591 G HA3 0.355 4.318 3.960 0.005 0.000 0.344 591 G C -2.497 172.649 174.900 0.409 0.000 1.477 591 G CA -1.205 44.158 45.100 0.438 0.000 1.068 591 G HN 0.456 nan 8.290 nan 0.000 0.488 592 P HA 0.217 nan 4.420 nan 0.000 0.272 592 P C -0.283 177.120 177.300 0.171 0.000 1.230 592 P CA -0.249 62.998 63.100 0.245 0.000 0.788 592 P CB 2.411 34.243 31.700 0.219 0.000 0.949 593 V N 3.066 123.008 119.914 0.048 0.000 2.448 593 V HA 0.471 4.594 4.120 0.005 0.000 0.295 593 V C -0.246 175.747 176.094 -0.169 0.000 1.025 593 V CA -0.686 61.475 62.300 -0.231 0.000 0.859 593 V CB 1.386 33.037 31.823 -0.287 0.000 0.988 593 V HN 0.462 nan 8.190 nan 0.000 0.431 594 V N 4.727 124.506 119.914 -0.224 0.000 2.960 594 V HA 0.867 4.990 4.120 0.005 0.000 0.315 594 V C -0.713 175.278 176.094 -0.172 0.000 1.087 594 V CA -1.103 61.121 62.300 -0.126 0.000 0.982 594 V CB 2.082 33.873 31.823 -0.055 0.000 1.039 594 V HN 1.073 nan 8.190 nan 0.000 0.437 595 R N 2.142 122.579 120.500 -0.106 0.000 2.744 595 R HA 0.895 5.238 4.340 0.005 0.000 0.279 595 R C -1.701 174.553 176.300 -0.077 0.000 0.977 595 R CA -0.776 55.262 56.100 -0.103 0.000 0.906 595 R CB 1.762 32.012 30.300 -0.083 0.000 1.197 595 R HN 0.613 nan 8.270 nan 0.000 0.463 596 L N 1.944 123.117 121.223 -0.083 0.000 2.286 596 L HA 0.549 4.893 4.340 0.005 0.000 0.265 596 L C -1.749 175.092 176.870 -0.048 0.000 1.012 596 L CA -2.372 52.426 54.840 -0.071 0.000 0.818 596 L CB 2.027 44.027 42.059 -0.098 0.000 1.337 596 L HN 0.478 nan 8.230 nan 0.000 0.438 597 P HA -0.073 nan 4.420 nan 0.000 0.214 597 P C -0.284 177.002 177.300 -0.023 0.000 1.163 597 P CA 1.336 64.422 63.100 -0.023 0.000 0.883 597 P CB 0.276 31.967 31.700 -0.016 0.000 0.788 598 R N -2.290 118.194 120.500 -0.026 0.000 2.854 598 R HA 0.543 4.886 4.340 0.005 0.000 0.271 598 R C 0.970 177.250 176.300 -0.033 0.000 0.994 598 R CA -0.533 55.553 56.100 -0.023 0.000 0.945 598 R CB 0.533 30.824 30.300 -0.014 0.000 1.194 598 R HN -0.098 nan 8.270 nan 0.000 0.476 599 A N 0.462 123.266 122.820 -0.027 0.000 2.019 599 A HA -0.141 4.182 4.320 0.005 0.000 0.219 599 A C 1.801 179.365 177.584 -0.033 0.000 1.164 599 A CA 1.556 53.574 52.037 -0.031 0.000 0.644 599 A CB -0.613 18.375 19.000 -0.020 0.000 0.805 599 A HN 0.721 nan 8.150 nan 0.000 0.449 600 C N -0.328 118.959 119.300 -0.023 0.000 2.432 600 C HA -0.051 4.412 4.460 0.005 0.000 0.280 600 C C 2.195 177.171 174.990 -0.023 0.000 1.353 600 C CA 0.849 59.857 59.018 -0.016 0.000 1.766 600 C CB -0.950 26.787 27.740 -0.004 0.000 1.924 600 C HN 0.601 nan 8.230 nan 0.000 0.509 601 D N 1.093 121.472 120.400 -0.035 0.000 2.137 601 D HA -0.075 4.569 4.640 0.005 0.000 0.202 601 D C 2.304 178.528 176.300 -0.126 0.000 0.970 601 D CA 1.748 55.716 54.000 -0.053 0.000 0.837 601 D CB -0.535 40.240 40.800 -0.041 0.000 0.981 601 D HN 0.598 nan 8.370 nan 0.000 0.475 602 S N 1.269 116.897 115.700 -0.120 0.000 2.399 602 S HA -0.059 4.415 4.470 0.005 0.000 0.231 602 S C 2.207 176.725 174.600 -0.138 0.000 1.022 602 S CA 1.066 59.173 58.200 -0.155 0.000 0.983 602 S CB -0.257 62.870 63.200 -0.123 0.000 0.803 602 S HN 0.223 nan 8.310 nan 0.000 0.480 603 A N 1.653 124.421 122.820 -0.087 0.000 1.969 603 A HA -0.056 4.267 4.320 0.005 0.000 0.218 603 A C 2.187 179.743 177.584 -0.048 0.000 1.169 603 A CA 1.453 53.456 52.037 -0.057 0.000 0.635 603 A CB -0.712 18.270 19.000 -0.030 0.000 0.810 603 A HN 0.687 nan 8.150 nan 0.000 0.445 604 E N -0.123 120.043 120.200 -0.057 0.000 2.072 604 E HA -0.111 4.243 4.350 0.005 0.000 0.191 604 E C 1.816 178.370 176.600 -0.077 0.000 0.985 604 E CA 1.319 57.713 56.400 -0.009 0.000 0.801 604 E CB -0.057 29.666 29.700 0.039 0.000 0.750 604 E HN 0.340 nan 8.360 nan 0.000 0.452 605 V N 1.601 121.302 119.914 -0.355 0.000 2.358 605 V HA -0.240 3.883 4.120 0.005 0.000 0.246 605 V C 2.501 178.520 176.094 -0.126 0.000 1.047 605 V CA 2.048 63.989 62.300 -0.598 0.000 1.035 605 V CB -0.533 30.811 31.823 -0.799 0.000 0.658 605 V HN 0.264 nan 8.190 nan 0.000 0.452 606 K N 0.635 120.978 120.400 -0.095 0.000 2.032 606 K HA -0.194 4.129 4.320 0.005 0.000 0.209 606 K C 2.179 178.797 176.600 0.028 0.000 1.048 606 K CA 1.697 57.965 56.287 -0.032 0.000 0.927 606 K CB -0.364 32.102 32.500 -0.055 0.000 0.712 606 K HN 0.410 nan 8.250 nan 0.000 0.441 607 A N 0.326 123.176 122.820 0.049 0.000 1.933 607 A HA -0.184 4.139 4.320 0.005 0.000 0.218 607 A C 1.927 179.595 177.584 0.140 0.000 1.175 607 A CA 1.400 53.482 52.037 0.076 0.000 0.628 607 A CB -1.012 18.036 19.000 0.080 0.000 0.814 607 A HN 0.741 nan 8.150 nan 0.000 0.444 608 W N 0.489 121.803 121.300 0.023 0.000 2.381 608 W HA -0.083 4.579 4.660 0.004 0.000 0.301 608 W C 1.648 178.192 176.519 0.041 0.000 1.205 608 W CA 1.657 59.049 57.345 0.079 0.000 1.285 608 W CB -0.211 29.394 29.460 0.242 0.000 1.133 608 W HN 0.228 nan 8.180 nan 0.000 0.521 609 L N 0.461 121.851 121.223 0.279 0.000 2.265 609 L HA -0.155 4.188 4.340 0.005 0.000 0.215 609 L C 1.671 178.527 176.870 -0.022 0.000 1.117 609 L CA 1.342 56.251 54.840 0.115 0.000 0.782 609 L CB -0.594 41.559 42.059 0.158 0.000 0.914 609 L HN 0.027 nan 8.230 nan 0.000 0.441 610 E N -0.660 119.520 120.200 -0.034 0.000 2.465 610 E HA 0.002 4.355 4.350 0.005 0.000 0.191 610 E C 0.545 177.083 176.600 -0.103 0.000 1.053 610 E CA -0.017 56.341 56.400 -0.070 0.000 0.869 610 E CB 0.203 29.874 29.700 -0.048 0.000 0.977 610 E HN 0.437 nan 8.360 nan 0.000 0.483 611 T N -1.947 112.516 114.554 -0.152 0.000 2.934 611 T HA 0.161 4.515 4.350 0.005 0.000 0.283 611 T C 1.451 176.055 174.700 -0.161 0.000 1.005 611 T CA -0.393 61.609 62.100 -0.163 0.000 1.041 611 T CB 1.811 70.549 68.868 -0.217 0.000 1.042 611 T HN -0.023 nan 8.240 nan 0.000 0.505 612 S N 0.852 116.484 115.700 -0.112 0.000 2.383 612 S HA -0.177 4.296 4.470 0.005 0.000 0.227 612 S C 1.791 176.344 174.600 -0.078 0.000 1.026 612 S CA 0.865 59.030 58.200 -0.058 0.000 0.981 612 S CB -0.621 62.554 63.200 -0.042 0.000 0.818 612 S HN 0.889 nan 8.310 nan 0.000 0.472 613 E N 2.186 122.295 120.200 -0.151 0.000 2.051 613 E HA -0.079 4.274 4.350 0.005 0.000 0.192 613 E C 2.237 178.614 176.600 -0.372 0.000 0.991 613 E CA 1.392 57.682 56.400 -0.185 0.000 0.799 613 E CB -1.309 28.305 29.700 -0.143 0.000 0.748 613 E HN 0.573 nan 8.360 nan 0.000 0.449 614 G N 0.749 109.128 108.800 -0.701 0.000 2.418 614 G HA2 -0.278 3.686 3.960 0.005 0.000 0.217 614 G HA3 -0.278 3.686 3.960 0.005 0.000 0.217 614 G C 1.385 175.874 174.900 -0.684 0.000 1.158 614 G CA 0.769 45.046 45.100 -1.371 0.000 0.771 614 G HN 0.314 nan 8.290 nan 0.000 0.545 615 F N 2.439 122.123 119.950 -0.442 0.000 2.171 615 F HA 0.106 4.636 4.527 0.006 0.000 0.300 615 F C 2.751 178.473 175.800 -0.131 0.000 1.090 615 F CA 1.129 58.995 58.000 -0.223 0.000 1.293 615 F CB -0.264 38.633 39.000 -0.171 0.000 1.013 615 F HN 0.227 nan 8.300 nan 0.000 0.486 616 A N 0.286 123.017 122.820 -0.148 0.000 1.877 616 A HA -0.171 4.153 4.320 0.005 0.000 0.216 616 A C 2.365 179.862 177.584 -0.144 0.000 1.186 616 A CA 2.555 54.505 52.037 -0.145 0.000 0.620 616 A CB -1.686 17.290 19.000 -0.040 0.000 0.822 616 A HN 0.486 nan 8.150 nan 0.000 0.443 617 V N -1.719 118.129 119.914 -0.109 0.000 2.343 617 V HA -0.191 3.933 4.120 0.005 0.000 0.247 617 V C 2.148 178.265 176.094 0.039 0.000 1.051 617 V CA 1.811 64.120 62.300 0.015 0.000 1.036 617 V CB -0.912 30.980 31.823 0.114 0.000 0.654 617 V HN 0.390 nan 8.190 nan 0.000 0.451 618 I N 0.923 121.484 120.570 -0.014 0.000 2.226 618 I HA -0.197 3.976 4.170 0.005 0.000 0.245 618 I C 2.636 178.749 176.117 -0.007 0.000 1.100 618 I CA 2.406 63.747 61.300 0.069 0.000 1.374 618 I CB -1.303 36.748 38.000 0.084 0.000 1.057 618 I HN 0.503 nan 8.210 nan 0.000 0.413 619 K N 1.122 121.348 120.400 -0.290 0.000 2.057 619 K HA -0.237 4.086 4.320 0.005 0.000 0.207 619 K C 2.110 178.688 176.600 -0.036 0.000 1.049 619 K CA 1.676 57.795 56.287 -0.280 0.000 0.931 619 K CB -0.088 32.071 32.500 -0.568 0.000 0.714 619 K HN 0.276 nan 8.250 nan 0.000 0.440 620 E N -0.134 120.046 120.200 -0.034 0.000 2.085 620 E HA -0.215 4.138 4.350 0.005 0.000 0.194 620 E C 1.679 178.319 176.600 0.067 0.000 0.994 620 E CA 1.295 57.710 56.400 0.025 0.000 0.801 620 E CB -0.146 29.571 29.700 0.029 0.000 0.743 620 E HN 0.453 nan 8.360 nan 0.000 0.453 621 A N 0.009 122.887 122.820 0.097 0.000 1.970 621 A HA -0.070 4.254 4.320 0.005 0.000 0.216 621 A C 1.940 179.590 177.584 0.110 0.000 1.170 621 A CA 0.790 52.890 52.037 0.105 0.000 0.645 621 A CB -0.669 18.413 19.000 0.137 0.000 0.816 621 A HN 0.495 nan 8.150 nan 0.000 0.447 622 F N 1.166 121.119 119.950 0.005 0.000 2.084 622 F HA -0.143 4.387 4.527 0.006 0.000 0.296 622 F C 1.467 177.264 175.800 -0.004 0.000 1.111 622 F CA 1.913 59.911 58.000 -0.004 0.000 1.224 622 F CB 0.020 39.039 39.000 0.032 0.000 0.991 622 F HN 0.208 nan 8.300 nan 0.000 0.471 623 D N -0.321 120.258 120.400 0.299 0.000 2.350 623 D HA -0.119 4.525 4.640 0.005 0.000 0.216 623 D C 2.313 178.641 176.300 0.048 0.000 0.968 623 D CA 1.180 55.288 54.000 0.181 0.000 0.894 623 D CB -0.480 40.406 40.800 0.143 0.000 0.909 623 D HN 0.352 nan 8.370 nan 0.000 0.520 624 S N -0.461 115.251 115.700 0.020 0.000 2.607 624 S HA -0.076 4.397 4.470 0.005 0.000 0.224 624 S C 1.755 176.330 174.600 -0.042 0.000 0.969 624 S CA 1.067 59.262 58.200 -0.009 0.000 0.927 624 S CB -0.424 62.777 63.200 0.002 0.000 0.772 624 S HN 0.284 nan 8.310 nan 0.000 0.533 625 T N -2.313 112.192 114.554 -0.082 0.000 3.065 625 T HA 0.365 4.718 4.350 0.005 0.000 0.252 625 T C 0.529 175.184 174.700 -0.075 0.000 1.099 625 T CA 0.282 62.319 62.100 -0.106 0.000 1.063 625 T CB 0.021 68.771 68.868 -0.197 0.000 0.948 625 T HN 0.325 nan 8.240 nan 0.000 0.506 626 S N -1.032 114.636 115.700 -0.054 0.000 2.567 626 S HA 0.546 5.020 4.470 0.005 0.000 0.270 626 S C -0.328 174.233 174.600 -0.064 0.000 1.152 626 S CA -0.800 57.386 58.200 -0.023 0.000 0.835 626 S CB 1.525 64.747 63.200 0.036 0.000 1.115 626 S HN 0.081 nan 8.310 nan 0.000 0.459 627 R N 0.886 121.283 120.500 -0.171 0.000 2.161 627 R HA 0.331 4.674 4.340 0.005 0.000 0.213 627 R C 0.802 176.791 176.300 -0.519 0.000 1.055 627 R CA 1.357 57.212 56.100 -0.409 0.000 0.996 627 R CB -0.285 29.618 30.300 -0.663 0.000 0.901 627 R HN 0.626 nan 8.270 nan 0.000 0.456 628 F N -0.535 119.433 119.950 0.031 0.000 2.695 628 F HA 0.412 4.942 4.527 0.005 0.000 0.303 628 F C 0.663 176.508 175.800 0.075 0.000 1.091 628 F CA -0.492 57.535 58.000 0.044 0.000 1.300 628 F CB 0.277 39.296 39.000 0.032 0.000 1.071 628 F HN -0.161 nan 8.300 nan 0.000 0.578 629 A N 1.756 124.697 122.820 0.201 0.000 2.310 629 A HA 0.627 4.951 4.320 0.005 0.000 0.300 629 A C 0.010 177.762 177.584 0.279 0.000 1.269 629 A CA -0.381 51.809 52.037 0.255 0.000 0.909 629 A CB 0.038 19.129 19.000 0.152 0.000 1.144 629 A HN 0.080 nan 8.150 nan 0.000 0.540 630 R N 2.812 123.477 120.500 0.274 0.000 2.468 630 R HA 0.249 4.592 4.340 0.005 0.000 0.302 630 R C -1.363 174.998 176.300 0.102 0.000 1.041 630 R CA -0.846 55.362 56.100 0.180 0.000 0.899 630 R CB 1.189 31.561 30.300 0.120 0.000 1.167 630 R HN 0.650 nan 8.270 nan 0.000 0.483 631 L N 3.679 124.896 121.223 -0.009 0.000 2.477 631 L HA 0.035 4.378 4.340 0.005 0.000 0.272 631 L C 1.151 178.041 176.870 0.033 0.000 1.157 631 L CA 0.837 55.547 54.840 -0.216 0.000 0.889 631 L CB 0.682 42.475 42.059 -0.443 0.000 1.158 631 L HN 0.426 nan 8.230 nan 0.000 0.473 632 Q N 4.247 124.083 119.800 0.061 0.000 2.259 632 Q HA 0.116 4.459 4.340 0.005 0.000 0.201 632 Q C -0.058 176.031 176.000 0.149 0.000 0.938 632 Q CA 0.889 56.757 55.803 0.109 0.000 0.872 632 Q CB 0.237 29.001 28.738 0.043 0.000 0.971 632 Q HN 0.805 nan 8.270 nan 0.000 0.494 633 K N -1.520 118.960 120.400 0.133 0.000 2.672 633 K HA 0.533 4.856 4.320 0.005 0.000 0.295 633 K C -1.610 175.034 176.600 0.073 0.000 1.042 633 K CA -0.779 55.522 56.287 0.022 0.000 0.869 633 K CB 0.735 33.166 32.500 -0.115 0.000 1.541 633 K HN -0.151 nan 8.250 nan 0.000 0.396 634 L N 1.087 122.303 121.223 -0.011 0.000 2.408 634 L HA 0.484 4.827 4.340 0.005 0.000 0.268 634 L C -1.605 175.275 176.870 0.018 0.000 0.986 634 L CA -0.283 54.533 54.840 -0.041 0.000 0.820 634 L CB 1.678 43.720 42.059 -0.028 0.000 1.303 634 L HN 0.861 nan 8.230 nan 0.000 0.411 635 H N 0.968 120.005 119.070 -0.056 0.000 2.823 635 H HA 0.681 5.240 4.556 0.005 0.000 0.332 635 H C -0.888 174.505 175.328 0.109 0.000 0.980 635 H CA -0.438 55.623 56.048 0.020 0.000 1.286 635 H CB 1.327 31.109 29.762 0.032 0.000 1.541 635 H HN 0.636 nan 8.280 nan 0.000 0.521 636 T N 1.888 116.278 114.554 -0.274 0.000 2.856 636 T HA 0.745 5.098 4.350 0.005 0.000 0.283 636 T C -0.609 173.928 174.700 -0.271 0.000 1.008 636 T CA -0.893 61.093 62.100 -0.190 0.000 0.997 636 T CB 1.562 70.359 68.868 -0.118 0.000 0.992 636 T HN 0.427 nan 8.240 nan 0.000 0.454 637 S N 1.788 117.359 115.700 -0.215 0.000 2.538 637 S HA 0.683 5.156 4.470 0.005 0.000 0.288 637 S C -0.273 174.281 174.600 -0.077 0.000 1.108 637 S CA -0.939 57.158 58.200 -0.172 0.000 0.971 637 S CB 0.819 63.893 63.200 -0.210 0.000 1.041 637 S HN 0.963 nan 8.310 nan 0.000 0.483 638 I N -0.124 120.421 120.570 -0.041 0.000 2.607 638 I HA 0.990 5.163 4.170 0.005 0.000 0.305 638 I C -0.378 175.761 176.117 0.036 0.000 0.995 638 I CA -1.074 60.223 61.300 -0.005 0.000 1.148 638 I CB 1.851 39.828 38.000 -0.039 0.000 1.323 638 I HN 0.606 nan 8.210 nan 0.000 0.461 639 A N 4.232 127.095 122.820 0.071 0.000 2.984 639 A HA 0.728 5.051 4.320 0.005 0.000 0.320 639 A C 0.411 178.019 177.584 0.040 0.000 1.142 639 A CA 0.082 52.166 52.037 0.078 0.000 0.772 639 A CB -0.234 18.870 19.000 0.175 0.000 1.195 639 A HN 1.839 nan 8.150 nan 0.000 0.459 640 G N 2.752 111.559 108.800 0.012 0.000 2.561 640 G HA2 -0.373 3.590 3.960 0.005 0.000 0.289 640 G HA3 -0.373 3.590 3.960 0.005 0.000 0.289 640 G C 1.083 175.969 174.900 -0.022 0.000 1.169 640 G CA 0.829 45.927 45.100 -0.003 0.000 0.980 640 G HN 1.607 nan 8.290 nan 0.000 0.550 641 R N 1.276 121.759 120.500 -0.029 0.000 2.313 641 R HA 0.178 4.522 4.340 0.005 0.000 0.199 641 R C 0.242 176.492 176.300 -0.083 0.000 0.958 641 R CA 0.611 56.680 56.100 -0.051 0.000 1.047 641 R CB -0.237 30.038 30.300 -0.041 0.000 0.955 641 R HN 0.354 nan 8.270 nan 0.000 0.481 642 N N 1.269 119.917 118.700 -0.087 0.000 2.518 642 N HA 0.240 4.984 4.740 0.005 0.000 0.283 642 N C -1.409 173.959 175.510 -0.236 0.000 1.119 642 N CA -0.479 52.460 53.050 -0.186 0.000 0.983 642 N CB 1.564 39.953 38.487 -0.163 0.000 1.139 642 N HN 0.081 nan 8.380 nan 0.000 0.465 643 L N 2.785 123.780 121.223 -0.381 0.000 2.406 643 L HA 0.441 4.785 4.340 0.005 0.000 0.272 643 L C -1.830 174.755 176.870 -0.474 0.000 0.980 643 L CA -0.662 53.992 54.840 -0.309 0.000 0.831 643 L CB 0.692 42.631 42.059 -0.199 0.000 1.253 643 L HN 0.439 nan 8.230 nan 0.000 0.406 644 Y N 5.694 125.851 120.300 -0.238 0.000 2.331 644 Y HA 0.636 5.189 4.550 0.004 0.000 0.338 644 Y C -0.101 175.684 175.900 -0.192 0.000 0.992 644 Y CA -0.471 57.448 58.100 -0.301 0.000 1.121 644 Y CB 1.378 39.360 38.460 -0.797 0.000 1.184 644 Y HN 0.394 nan 8.280 nan 0.000 0.469 645 I N 4.142 124.798 120.570 0.142 0.000 2.389 645 I HA 0.406 4.579 4.170 0.005 0.000 0.288 645 I C -0.266 176.006 176.117 0.258 0.000 0.999 645 I CA -0.787 60.579 61.300 0.110 0.000 1.129 645 I CB 1.595 39.604 38.000 0.015 0.000 1.288 645 I HN 0.462 nan 8.210 nan 0.000 0.444 646 R N 6.130 126.776 120.500 0.243 0.000 2.204 646 R HA 0.443 4.786 4.340 0.005 0.000 0.341 646 R C -1.373 174.956 176.300 0.048 0.000 1.035 646 R CA -0.537 55.713 56.100 0.250 0.000 0.887 646 R CB 0.522 30.948 30.300 0.210 0.000 1.114 646 R HN 0.356 nan 8.270 nan 0.000 0.473 647 F N 2.576 122.615 119.950 0.149 0.000 2.420 647 F HA 0.216 4.747 4.527 0.007 0.000 0.352 647 F C 0.604 176.417 175.800 0.023 0.000 1.108 647 F CA -0.043 57.991 58.000 0.056 0.000 1.162 647 F CB 1.434 40.491 39.000 0.095 0.000 1.118 647 F HN 0.370 nan 8.300 nan 0.000 0.510 648 Q N 2.752 122.605 119.800 0.088 0.000 2.330 648 Q HA 0.590 4.933 4.340 0.005 0.000 0.269 648 Q C -1.171 174.837 176.000 0.013 0.000 1.022 648 Q CA -0.461 55.379 55.803 0.062 0.000 0.796 648 Q CB 1.833 30.590 28.738 0.032 0.000 1.271 648 Q HN 0.690 nan 8.270 nan 0.000 0.450 649 S N 2.995 118.736 115.700 0.067 0.000 2.541 649 S HA 0.576 5.049 4.470 0.005 0.000 0.271 649 S C -1.093 173.582 174.600 0.124 0.000 1.133 649 S CA -0.844 57.407 58.200 0.085 0.000 0.876 649 S CB 1.133 64.433 63.200 0.167 0.000 1.105 649 S HN 0.658 nan 8.310 nan 0.000 0.470 650 R N 1.530 122.102 120.500 0.120 0.000 2.679 650 R HA 0.368 4.711 4.340 0.005 0.000 0.269 650 R C 0.396 176.788 176.300 0.153 0.000 1.076 650 R CA 0.185 56.353 56.100 0.115 0.000 1.160 650 R CB 0.576 30.942 30.300 0.109 0.000 1.054 650 R HN 0.839 nan 8.270 nan 0.000 0.507 651 S N -1.446 114.330 115.700 0.126 0.000 2.949 651 S HA 0.242 4.715 4.470 0.005 0.000 0.246 651 S C 0.761 175.396 174.600 0.059 0.000 0.899 651 S CA -0.067 58.210 58.200 0.128 0.000 1.091 651 S CB 0.317 63.571 63.200 0.089 0.000 1.199 651 S HN 1.038 nan 8.310 nan 0.000 0.507 652 G N 3.059 111.917 108.800 0.096 0.000 2.611 652 G HA2 -0.329 3.634 3.960 0.005 0.000 0.301 652 G HA3 -0.329 3.634 3.960 0.005 0.000 0.301 652 G C 0.100 174.953 174.900 -0.079 0.000 1.233 652 G CA 0.800 45.893 45.100 -0.011 0.000 0.993 652 G HN 0.484 nan 8.290 nan 0.000 0.553 653 D N 1.963 122.257 120.400 -0.177 0.000 2.339 653 D HA 0.412 5.056 4.640 0.005 0.000 0.217 653 D C 1.231 177.454 176.300 -0.128 0.000 1.050 653 D CA 0.836 54.757 54.000 -0.133 0.000 0.856 653 D CB 0.215 40.931 40.800 -0.140 0.000 0.922 653 D HN 0.739 nan 8.370 nan 0.000 0.518 654 A N 1.155 123.893 122.820 -0.138 0.000 2.316 654 A HA 0.236 4.559 4.320 0.005 0.000 0.284 654 A C 1.278 178.828 177.584 -0.057 0.000 1.115 654 A CA -0.448 51.528 52.037 -0.102 0.000 0.812 654 A CB 1.176 20.114 19.000 -0.104 0.000 1.064 654 A HN -0.008 nan 8.150 nan 0.000 0.489 655 M N 1.899 121.467 119.600 -0.053 0.000 2.202 655 M HA -0.069 4.414 4.480 0.005 0.000 0.262 655 M C 1.337 177.640 176.300 0.004 0.000 1.063 655 M CA 2.592 57.873 55.300 -0.031 0.000 1.097 655 M CB -0.936 31.638 32.600 -0.043 0.000 1.382 655 M HN 1.742 nan 8.290 nan 0.000 0.413 656 G N -0.544 108.260 108.800 0.006 0.000 2.175 656 G HA2 -0.271 3.692 3.960 0.005 0.000 0.244 656 G HA3 -0.271 3.692 3.960 0.005 0.000 0.244 656 G C 0.903 175.834 174.900 0.051 0.000 0.982 656 G CA 0.658 45.780 45.100 0.037 0.000 0.641 656 G HN 0.413 nan 8.290 nan 0.000 0.527 657 M N 0.370 119.994 119.600 0.040 0.000 2.082 657 M HA -0.104 4.379 4.480 0.005 0.000 0.258 657 M C 2.458 178.778 176.300 0.033 0.000 1.071 657 M CA 2.244 57.572 55.300 0.046 0.000 1.103 657 M CB -1.028 31.596 32.600 0.039 0.000 1.307 657 M HN 0.354 nan 8.290 nan 0.000 0.409 658 N N 0.191 118.901 118.700 0.016 0.000 2.069 658 N HA -0.175 4.569 4.740 0.005 0.000 0.191 658 N C 1.697 177.200 175.510 -0.012 0.000 1.031 658 N CA 1.347 54.397 53.050 0.001 0.000 0.852 658 N CB -0.497 37.988 38.487 -0.004 0.000 1.018 658 N HN 0.387 nan 8.380 nan 0.000 0.423 659 M N 0.249 119.849 119.600 0.001 0.000 2.108 659 M HA -0.124 4.359 4.480 0.005 0.000 0.261 659 M C 1.279 177.552 176.300 -0.044 0.000 1.066 659 M CA 1.345 56.640 55.300 -0.009 0.000 1.107 659 M CB 0.087 32.711 32.600 0.041 0.000 1.356 659 M HN -0.012 nan 8.290 nan 0.000 0.406 660 I N -0.374 120.218 120.570 0.037 0.000 2.439 660 I HA -0.168 4.005 4.170 0.005 0.000 0.251 660 I C 2.376 178.488 176.117 -0.008 0.000 1.139 660 I CA 1.069 62.438 61.300 0.114 0.000 1.438 660 I CB -1.681 36.459 38.000 0.234 0.000 1.085 660 I HN 0.262 nan 8.210 nan 0.000 0.427 661 S N 0.976 116.663 115.700 -0.021 0.000 2.356 661 S HA -0.160 4.313 4.470 0.005 0.000 0.223 661 S C 1.952 176.474 174.600 -0.130 0.000 1.032 661 S CA 1.206 59.378 58.200 -0.047 0.000 1.005 661 S CB -0.106 63.084 63.200 -0.017 0.000 0.867 661 S HN 0.440 nan 8.310 nan 0.000 0.449 662 K N 0.742 121.050 120.400 -0.153 0.000 2.032 662 K HA -0.078 4.245 4.320 0.005 0.000 0.209 662 K C 2.397 178.801 176.600 -0.327 0.000 1.048 662 K CA 1.296 57.469 56.287 -0.190 0.000 0.927 662 K CB -0.640 31.766 32.500 -0.156 0.000 0.712 662 K HN 0.425 nan 8.250 nan 0.000 0.441 663 G N 0.445 108.896 108.800 -0.582 0.000 2.432 663 G HA2 -0.230 3.733 3.960 0.005 0.000 0.219 663 G HA3 -0.230 3.733 3.960 0.005 0.000 0.219 663 G C 1.446 175.856 174.900 -0.816 0.000 1.135 663 G CA 1.261 45.685 45.100 -1.127 0.000 0.767 663 G HN 0.232 nan 8.290 nan 0.000 0.550 664 T N 0.782 115.029 114.554 -0.511 0.000 2.777 664 T HA -0.036 4.318 4.350 0.005 0.000 0.266 664 T C 2.186 176.699 174.700 -0.311 0.000 1.040 664 T CA 1.450 63.258 62.100 -0.487 0.000 1.141 664 T CB -0.126 68.519 68.868 -0.371 0.000 0.868 664 T HN 0.461 nan 8.240 nan 0.000 0.444 665 E N 0.728 120.806 120.200 -0.204 0.000 2.077 665 E HA -0.141 4.212 4.350 0.005 0.000 0.193 665 E C 2.257 178.804 176.600 -0.089 0.000 0.989 665 E CA 1.015 57.347 56.400 -0.114 0.000 0.800 665 E CB -0.066 29.577 29.700 -0.095 0.000 0.746 665 E HN 0.172 nan 8.360 nan 0.000 0.452 666 K N 0.829 121.155 120.400 -0.122 0.000 2.057 666 K HA -0.076 4.248 4.320 0.005 0.000 0.206 666 K C 1.819 178.420 176.600 0.003 0.000 1.050 666 K CA 1.283 57.529 56.287 -0.069 0.000 0.935 666 K CB -0.276 32.160 32.500 -0.107 0.000 0.715 666 K HN 0.119 nan 8.250 nan 0.000 0.439 667 A N 0.415 123.236 122.820 0.002 0.000 1.898 667 A HA -0.072 4.252 4.320 0.005 0.000 0.216 667 A C 2.135 179.832 177.584 0.188 0.000 1.181 667 A CA 1.373 53.496 52.037 0.144 0.000 0.620 667 A CB -0.628 18.504 19.000 0.220 0.000 0.819 667 A HN 0.288 nan 8.150 nan 0.000 0.442 668 L N -0.597 120.692 121.223 0.110 0.000 2.093 668 L HA -0.148 4.195 4.340 0.005 0.000 0.208 668 L C 2.907 179.874 176.870 0.162 0.000 1.085 668 L CA 1.422 56.359 54.840 0.162 0.000 0.755 668 L CB -0.507 41.614 42.059 0.103 0.000 0.904 668 L HN 0.523 nan 8.230 nan 0.000 0.435 669 S N 0.369 116.127 115.700 0.097 0.000 2.359 669 S HA -0.253 4.221 4.470 0.005 0.000 0.224 669 S C 2.086 176.774 174.600 0.146 0.000 1.035 669 S CA 1.876 60.122 58.200 0.076 0.000 1.018 669 S CB -0.065 63.146 63.200 0.017 0.000 0.876 669 S HN 0.242 nan 8.310 nan 0.000 0.448 670 K N 0.809 121.311 120.400 0.170 0.000 2.097 670 K HA 0.052 4.376 4.320 0.005 0.000 0.205 670 K C 1.940 178.742 176.600 0.338 0.000 1.050 670 K CA 1.197 57.626 56.287 0.236 0.000 0.938 670 K CB -0.842 31.808 32.500 0.250 0.000 0.718 670 K HN 0.396 nan 8.250 nan 0.000 0.442 671 L N 0.380 121.793 121.223 0.317 0.000 2.093 671 L HA -0.082 4.261 4.340 0.005 0.000 0.208 671 L C 2.098 179.138 176.870 0.283 0.000 1.085 671 L CA 2.074 57.099 54.840 0.308 0.000 0.755 671 L CB -0.808 41.427 42.059 0.293 0.000 0.904 671 L HN 0.487 nan 8.230 nan 0.000 0.435 672 H N -0.561 118.601 119.070 0.153 0.000 2.421 672 H HA -0.142 4.417 4.556 0.006 0.000 0.298 672 H C 1.984 177.337 175.328 0.041 0.000 1.087 672 H CA 1.956 58.063 56.048 0.099 0.000 1.330 672 H CB 0.225 30.024 29.762 0.062 0.000 1.388 672 H HN 0.523 nan 8.280 nan 0.000 0.526 673 E N -0.754 119.550 120.200 0.174 0.000 2.204 673 E HA -0.177 4.176 4.350 0.005 0.000 0.194 673 E C 1.229 177.687 176.600 -0.236 0.000 0.989 673 E CA 0.957 57.350 56.400 -0.012 0.000 0.824 673 E CB 0.031 29.700 29.700 -0.052 0.000 0.756 673 E HN 0.658 nan 8.360 nan 0.000 0.477 674 Y N -1.048 119.089 120.300 -0.273 0.000 2.448 674 Y HA 0.060 4.613 4.550 0.006 0.000 0.289 674 Y C 0.444 175.730 175.900 -1.023 0.000 1.114 674 Y CA 0.465 58.164 58.100 -0.668 0.000 1.235 674 Y CB 0.568 38.439 38.460 -0.982 0.000 1.045 674 Y HN -0.109 nan 8.280 nan 0.000 0.554 675 F N 0.733 120.571 119.950 -0.186 0.000 2.660 675 F HA 0.332 4.864 4.527 0.008 0.000 0.352 675 F C -1.848 173.746 175.800 -0.344 0.000 1.257 675 F CA -2.501 55.358 58.000 -0.235 0.000 1.200 675 F CB 1.027 39.889 39.000 -0.230 0.000 1.473 675 F HN -0.176 nan 8.300 nan 0.000 0.561 676 P HA -0.214 nan 4.420 nan 0.000 0.217 676 P C 0.548 177.652 177.300 -0.328 0.000 1.148 676 P CA 1.593 64.474 63.100 -0.364 0.000 0.828 676 P CB 0.313 31.921 31.700 -0.153 0.000 0.783 677 E N -0.945 119.163 120.200 -0.154 0.000 2.512 677 E HA 0.057 4.411 4.350 0.005 0.000 0.195 677 E C 1.042 177.593 176.600 -0.083 0.000 1.083 677 E CA -0.218 56.132 56.400 -0.083 0.000 0.873 677 E CB -0.360 29.321 29.700 -0.032 0.000 0.897 677 E HN 0.324 nan 8.360 nan 0.000 0.514 678 M N 2.018 121.526 119.600 -0.152 0.000 2.180 678 M HA 0.063 4.547 4.480 0.005 0.000 0.358 678 M C -0.529 175.786 176.300 0.025 0.000 1.233 678 M CA -0.128 55.127 55.300 -0.076 0.000 1.114 678 M CB 0.923 33.487 32.600 -0.061 0.000 1.594 678 M HN -0.125 nan 8.290 nan 0.000 0.467 679 Q N 5.583 125.402 119.800 0.031 0.000 2.307 679 Q HA 0.420 4.763 4.340 0.005 0.000 0.262 679 Q C -1.476 174.552 176.000 0.047 0.000 0.961 679 Q CA -0.533 55.307 55.803 0.062 0.000 0.882 679 Q CB 1.125 29.879 28.738 0.027 0.000 1.264 679 Q HN 0.830 nan 8.270 nan 0.000 0.446 680 I N 5.832 126.445 120.570 0.072 0.000 2.294 680 I HA -0.025 4.148 4.170 0.005 0.000 0.295 680 I C 0.790 176.922 176.117 0.024 0.000 1.098 680 I CA -0.261 61.068 61.300 0.048 0.000 1.277 680 I CB 0.708 38.742 38.000 0.058 0.000 1.434 680 I HN 0.722 nan 8.210 nan 0.000 0.498 681 L N 6.667 127.893 121.223 0.004 0.000 2.109 681 L HA 0.230 4.573 4.340 0.005 0.000 0.207 681 L C 0.832 177.714 176.870 0.019 0.000 1.086 681 L CA 1.145 55.987 54.840 0.004 0.000 0.760 681 L CB -0.098 41.950 42.059 -0.017 0.000 0.910 681 L HN 0.711 nan 8.230 nan 0.000 0.437 682 A N -2.646 120.191 122.820 0.029 0.000 2.547 682 A HA 0.369 4.692 4.320 0.005 0.000 0.298 682 A C 0.262 177.884 177.584 0.063 0.000 1.062 682 A CA 0.074 52.139 52.037 0.046 0.000 0.748 682 A CB 0.255 19.291 19.000 0.060 0.000 1.288 682 A HN -0.181 nan 8.150 nan 0.000 0.396 683 V N 1.385 121.333 119.914 0.057 0.000 2.867 683 V HA 0.042 4.165 4.120 0.005 0.000 0.260 683 V C 0.923 177.080 176.094 0.104 0.000 1.099 683 V CA 2.648 64.986 62.300 0.063 0.000 1.122 683 V CB 0.103 31.945 31.823 0.032 0.000 0.708 683 V HN 1.264 nan 8.190 nan 0.000 0.490 684 S N -0.782 114.985 115.700 0.111 0.000 2.756 684 S HA 0.619 5.093 4.470 0.005 0.000 0.303 684 S C 0.391 175.089 174.600 0.165 0.000 1.135 684 S CA -0.011 58.277 58.200 0.146 0.000 1.066 684 S CB 1.300 64.571 63.200 0.119 0.000 1.008 684 S HN 0.415 nan 8.310 nan 0.000 0.482 685 G N 2.970 111.913 108.800 0.238 0.000 3.707 685 G HA2 0.224 4.187 3.960 0.005 0.000 0.286 685 G HA3 0.224 4.187 3.960 0.005 0.000 0.286 685 G C 0.383 175.461 174.900 0.297 0.000 1.112 685 G CA -0.571 44.709 45.100 0.299 0.000 0.861 685 G HN 0.811 nan 8.290 nan 0.000 0.534 686 N N -1.542 117.290 118.700 0.221 0.000 2.800 686 N HA -0.229 4.515 4.740 0.005 0.000 0.250 686 N C 0.270 175.907 175.510 0.211 0.000 1.078 686 N CA 0.761 53.914 53.050 0.171 0.000 0.804 686 N CB -1.589 36.969 38.487 0.119 0.000 1.135 686 N HN 0.514 nan 8.380 nan 0.000 0.565 687 Y N -0.432 119.935 120.300 0.111 0.000 2.485 687 Y HA 0.263 4.816 4.550 0.005 0.000 0.260 687 Y C 1.685 177.659 175.900 0.123 0.000 1.173 687 Y CA -0.149 58.008 58.100 0.094 0.000 1.252 687 Y CB 0.005 38.562 38.460 0.161 0.000 1.123 687 Y HN 0.355 nan 8.280 nan 0.000 0.524 688 C N -0.800 118.578 119.300 0.131 0.000 2.442 688 C HA -0.055 4.409 4.460 0.005 0.000 0.279 688 C C 1.168 176.156 174.990 -0.005 0.000 1.237 688 C CA 1.051 60.118 59.018 0.082 0.000 1.722 688 C CB -1.199 26.610 27.740 0.116 0.000 2.056 688 C HN 0.323 nan 8.230 nan 0.000 0.469 689 T N 0.846 115.401 114.554 0.002 0.000 2.794 689 T HA 0.377 4.730 4.350 0.005 0.000 0.280 689 T C -1.041 173.691 174.700 0.052 0.000 0.987 689 T CA 0.084 62.208 62.100 0.040 0.000 0.993 689 T CB 1.356 70.241 68.868 0.028 0.000 0.939 689 T HN 0.286 nan 8.240 nan 0.000 0.449 690 D N 2.203 122.642 120.400 0.066 0.000 2.274 690 D HA 0.302 4.946 4.640 0.005 0.000 0.239 690 D C 0.104 176.436 176.300 0.054 0.000 1.104 690 D CA -0.407 53.631 54.000 0.063 0.000 0.840 690 D CB 0.449 41.291 40.800 0.070 0.000 1.100 690 D HN 0.490 nan 8.370 nan 0.000 0.477 691 K N 0.815 121.245 120.400 0.050 0.000 3.209 691 K HA -0.247 4.076 4.320 0.005 0.000 0.289 691 K C -0.554 176.064 176.600 0.030 0.000 1.191 691 K CA 0.811 57.122 56.287 0.041 0.000 0.851 691 K CB -0.927 31.598 32.500 0.042 0.000 1.242 691 K HN 0.316 nan 8.250 nan 0.000 0.480 692 K N 0.063 120.480 120.400 0.029 0.000 2.469 692 K HA 0.365 4.688 4.320 0.005 0.000 0.254 692 K C -2.697 173.912 176.600 0.014 0.000 0.939 692 K CA -2.057 54.242 56.287 0.020 0.000 0.812 692 K CB 1.610 34.126 32.500 0.027 0.000 1.301 692 K HN -0.221 nan 8.250 nan 0.000 0.433 693 P HA 0.276 nan 4.420 nan 0.000 0.271 693 P C -1.387 175.914 177.300 0.002 0.000 1.216 693 P CA -0.382 62.712 63.100 -0.010 0.000 0.771 693 P CB 1.153 32.831 31.700 -0.035 0.000 0.864 694 A N 2.134 124.963 122.820 0.014 0.000 2.540 694 A HA 0.552 4.875 4.320 0.005 0.000 0.297 694 A C 0.818 178.436 177.584 0.057 0.000 1.056 694 A CA -0.134 51.918 52.037 0.025 0.000 0.700 694 A CB 1.097 20.110 19.000 0.021 0.000 1.280 694 A HN 0.397 nan 8.150 nan 0.000 0.398 695 A N 1.735 124.593 122.820 0.062 0.000 2.019 695 A HA -0.044 4.280 4.320 0.005 0.000 0.219 695 A C 1.746 179.411 177.584 0.134 0.000 1.164 695 A CA 1.791 53.903 52.037 0.124 0.000 0.644 695 A CB -0.560 18.502 19.000 0.103 0.000 0.805 695 A HN 1.269 nan 8.150 nan 0.000 0.449 696 I N -0.236 120.363 120.570 0.047 0.000 2.286 696 I HA -0.251 3.922 4.170 0.005 0.000 0.248 696 I C 1.737 177.843 176.117 -0.018 0.000 1.115 696 I CA 1.481 62.764 61.300 -0.028 0.000 1.392 696 I CB -0.135 37.771 38.000 -0.156 0.000 1.065 696 I HN 0.273 nan 8.210 nan 0.000 0.418 697 N N 0.295 119.017 118.700 0.037 0.000 2.270 697 N HA -0.223 4.520 4.740 0.005 0.000 0.181 697 N C 1.454 177.038 175.510 0.125 0.000 1.016 697 N CA 1.253 54.337 53.050 0.057 0.000 0.870 697 N CB -0.533 38.001 38.487 0.078 0.000 0.979 697 N HN 0.619 nan 8.380 nan 0.000 0.431 698 W N 1.399 122.684 121.300 -0.024 0.000 2.381 698 W HA 0.002 4.664 4.660 0.003 0.000 0.301 698 W C 1.412 177.919 176.519 -0.020 0.000 1.205 698 W CA 0.688 58.030 57.345 -0.006 0.000 1.285 698 W CB -0.077 29.394 29.460 0.019 0.000 1.133 698 W HN -0.036 nan 8.180 nan 0.000 0.521 699 I N 0.376 120.940 120.570 -0.011 0.000 2.480 699 I HA -0.170 4.003 4.170 0.005 0.000 0.251 699 I C 1.802 177.814 176.117 -0.174 0.000 1.124 699 I CA 1.267 62.482 61.300 -0.142 0.000 1.444 699 I CB -0.260 37.726 38.000 -0.022 0.000 1.098 699 I HN -0.112 nan 8.210 nan 0.000 0.428 700 E N 0.360 120.474 120.200 -0.143 0.000 2.473 700 E HA 0.261 4.614 4.350 0.005 0.000 0.204 700 E C 0.677 177.200 176.600 -0.128 0.000 0.994 700 E CA 0.287 56.589 56.400 -0.163 0.000 0.945 700 E CB 0.755 30.327 29.700 -0.213 0.000 0.990 700 E HN 0.408 nan 8.360 nan 0.000 0.493 701 G N 2.025 110.765 108.800 -0.101 0.000 2.758 701 G HA2 -0.256 3.707 3.960 0.005 0.000 0.686 701 G HA3 -0.256 3.707 3.960 0.005 0.000 0.686 701 G C -0.625 174.256 174.900 -0.032 0.000 1.389 701 G CA -0.255 44.806 45.100 -0.066 0.000 0.845 701 G HN 0.171 nan 8.290 nan 0.000 0.572 702 R N 0.380 120.879 120.500 -0.003 0.000 2.560 702 R HA 0.572 4.915 4.340 0.005 0.000 0.267 702 R C 0.909 177.228 176.300 0.031 0.000 1.150 702 R CA 0.781 56.892 56.100 0.018 0.000 0.997 702 R CB 0.949 31.267 30.300 0.030 0.000 1.250 702 R HN 2.832 nan 8.270 nan 0.000 0.433 703 G N 3.377 112.198 108.800 0.035 0.000 2.523 703 G HA2 -0.318 3.645 3.960 0.005 0.000 0.271 703 G HA3 -0.318 3.645 3.960 0.005 0.000 0.271 703 G C -1.015 173.900 174.900 0.024 0.000 1.146 703 G CA 0.161 45.283 45.100 0.037 0.000 0.961 703 G HN 0.497 nan 8.290 nan 0.000 0.549 704 K N 0.846 121.260 120.400 0.025 0.000 2.235 704 K HA 0.629 4.952 4.320 0.005 0.000 0.266 704 K C -0.553 176.051 176.600 0.006 0.000 0.980 704 K CA -0.160 56.134 56.287 0.013 0.000 0.849 704 K CB 1.735 34.242 32.500 0.012 0.000 1.098 704 K HN 0.405 nan 8.250 nan 0.000 0.445 705 S N 1.942 117.634 115.700 -0.012 0.000 2.457 705 S HA 0.431 4.904 4.470 0.005 0.000 0.289 705 S C -0.509 174.077 174.600 -0.024 0.000 1.163 705 S CA -0.815 57.367 58.200 -0.029 0.000 1.078 705 S CB 0.884 64.049 63.200 -0.059 0.000 0.987 705 S HN 0.253 nan 8.310 nan 0.000 0.482 706 V N 3.336 123.239 119.914 -0.018 0.000 2.876 706 V HA 0.650 4.773 4.120 0.005 0.000 0.312 706 V C -0.548 175.539 176.094 -0.012 0.000 1.085 706 V CA -0.765 61.528 62.300 -0.011 0.000 0.945 706 V CB 2.133 33.955 31.823 -0.002 0.000 1.017 706 V HN 0.587 nan 8.190 nan 0.000 0.428 707 V N 3.187 123.096 119.914 -0.007 0.000 2.656 707 V HA 0.725 4.849 4.120 0.005 0.000 0.307 707 V C -0.956 175.141 176.094 0.005 0.000 1.051 707 V CA -0.207 62.092 62.300 -0.002 0.000 0.893 707 V CB 1.764 33.587 31.823 -0.000 0.000 0.999 707 V HN 1.099 nan 8.190 nan 0.000 0.426 708 C N 6.237 125.538 119.300 0.002 0.000 2.626 708 C HA 0.909 5.372 4.460 0.005 0.000 0.310 708 C C -0.759 174.213 174.990 -0.028 0.000 1.191 708 C CA -0.193 58.823 59.018 -0.004 0.000 1.517 708 C CB 1.297 29.032 27.740 -0.009 0.000 2.102 708 C HN 1.072 nan 8.230 nan 0.000 0.479 709 E N 3.339 123.522 120.200 -0.030 0.000 2.413 709 E HA 0.835 5.188 4.350 0.005 0.000 0.277 709 E C -1.347 175.206 176.600 -0.077 0.000 0.958 709 E CA -0.768 55.574 56.400 -0.097 0.000 0.779 709 E CB 1.996 31.706 29.700 0.017 0.000 1.278 709 E HN 1.052 nan 8.360 nan 0.000 0.456 710 A N 0.945 123.666 122.820 -0.165 0.000 2.599 710 A HA 0.534 4.857 4.320 0.005 0.000 0.294 710 A C -1.694 175.846 177.584 -0.073 0.000 1.055 710 A CA -0.692 51.304 52.037 -0.069 0.000 0.683 710 A CB 1.803 20.773 19.000 -0.051 0.000 1.278 710 A HN 0.358 nan 8.150 nan 0.000 0.412 711 V N 2.909 122.840 119.914 0.027 0.000 2.409 711 V HA 0.446 4.570 4.120 0.005 0.000 0.291 711 V C -0.684 175.432 176.094 0.037 0.000 1.020 711 V CA -0.511 61.829 62.300 0.068 0.000 0.848 711 V CB 1.418 33.319 31.823 0.129 0.000 0.990 711 V HN 0.656 nan 8.190 nan 0.000 0.430 712 I N 6.432 127.018 120.570 0.027 0.000 2.312 712 I HA 0.407 4.580 4.170 0.005 0.000 0.290 712 I C -2.408 173.725 176.117 0.027 0.000 1.008 712 I CA -2.895 58.416 61.300 0.020 0.000 1.226 712 I CB 1.252 39.257 38.000 0.009 0.000 1.371 712 I HN 0.335 nan 8.210 nan 0.000 0.468 713 P HA 0.067 nan 4.420 nan 0.000 0.266 713 P C 0.761 178.073 177.300 0.020 0.000 1.195 713 P CA 0.106 63.220 63.100 0.023 0.000 0.768 713 P CB 0.879 32.590 31.700 0.019 0.000 0.838 714 A N 5.203 128.035 122.820 0.020 0.000 1.915 714 A HA -0.300 4.023 4.320 0.005 0.000 0.220 714 A C 1.916 179.508 177.584 0.013 0.000 1.198 714 A CA 2.436 54.483 52.037 0.017 0.000 0.647 714 A CB -1.206 17.803 19.000 0.015 0.000 0.825 714 A HN 0.710 nan 8.150 nan 0.000 0.456 715 K N -0.626 119.781 120.400 0.012 0.000 2.097 715 K HA -0.054 4.269 4.320 0.005 0.000 0.206 715 K C 1.594 178.199 176.600 0.009 0.000 1.049 715 K CA 1.663 57.956 56.287 0.010 0.000 0.933 715 K CB -0.684 31.822 32.500 0.009 0.000 0.717 715 K HN 0.226 nan 8.250 nan 0.000 0.442 716 V N 1.838 121.759 119.914 0.011 0.000 2.515 716 V HA -0.187 3.936 4.120 0.005 0.000 0.250 716 V C 2.465 178.565 176.094 0.009 0.000 1.058 716 V CA 1.253 63.559 62.300 0.010 0.000 1.064 716 V CB -0.151 31.679 31.823 0.011 0.000 0.675 716 V HN 0.178 nan 8.190 nan 0.000 0.461 717 V N -0.114 119.806 119.914 0.010 0.000 2.358 717 V HA -0.229 3.894 4.120 0.005 0.000 0.246 717 V C 2.540 178.638 176.094 0.008 0.000 1.047 717 V CA 2.251 64.556 62.300 0.009 0.000 1.035 717 V CB -0.742 31.088 31.823 0.011 0.000 0.658 717 V HN 0.449 nan 8.190 nan 0.000 0.452 718 R N -0.056 120.449 120.500 0.008 0.000 2.066 718 R HA -0.168 4.175 4.340 0.005 0.000 0.232 718 R C 2.328 178.631 176.300 0.005 0.000 1.131 718 R CA 1.970 58.073 56.100 0.006 0.000 0.955 718 R CB -0.078 30.226 30.300 0.006 0.000 0.851 718 R HN 0.629 nan 8.270 nan 0.000 0.432 719 E N -0.876 119.328 120.200 0.006 0.000 2.122 719 E HA -0.075 4.279 4.350 0.005 0.000 0.190 719 E C 1.907 178.510 176.600 0.005 0.000 0.977 719 E CA 0.984 57.387 56.400 0.005 0.000 0.820 719 E CB 0.341 30.044 29.700 0.005 0.000 0.770 719 E HN 0.129 nan 8.360 nan 0.000 0.462 720 V N 0.954 120.871 119.914 0.006 0.000 2.500 720 V HA -0.087 4.037 4.120 0.005 0.000 0.243 720 V C 1.982 178.080 176.094 0.006 0.000 1.039 720 V CA 1.052 63.356 62.300 0.006 0.000 1.053 720 V CB -0.103 31.724 31.823 0.008 0.000 0.695 720 V HN 0.205 nan 8.190 nan 0.000 0.463 721 L N -0.594 120.632 121.223 0.005 0.000 2.529 721 L HA 0.189 4.532 4.340 0.005 0.000 0.223 721 L C 0.792 177.663 176.870 0.002 0.000 1.113 721 L CA 0.089 54.931 54.840 0.004 0.000 0.861 721 L CB -0.099 41.963 42.059 0.004 0.000 1.012 721 L HN 0.199 nan 8.230 nan 0.000 0.461 722 K N 0.722 121.123 120.400 0.002 0.000 3.117 722 K HA -0.171 4.152 4.320 0.005 0.000 0.269 722 K C 0.099 176.700 176.600 0.001 0.000 1.098 722 K CA 1.002 57.290 56.287 0.001 0.000 0.785 722 K CB -2.314 30.186 32.500 -0.000 0.000 1.242 722 K HN 0.477 nan 8.250 nan 0.000 0.491 723 T N -1.781 112.774 114.554 0.002 0.000 2.637 723 T HA 0.574 4.927 4.350 0.005 0.000 0.303 723 T C -1.111 173.592 174.700 0.005 0.000 1.288 723 T CA 0.275 62.376 62.100 0.002 0.000 1.040 723 T CB 1.651 70.519 68.868 0.001 0.000 1.644 723 T HN 0.247 nan 8.240 nan 0.000 0.480 724 T N -1.035 113.522 114.554 0.006 0.000 2.942 724 T HA 0.489 4.842 4.350 0.005 0.000 0.289 724 T C 1.097 175.804 174.700 0.012 0.000 1.044 724 T CA -0.265 61.840 62.100 0.009 0.000 1.023 724 T CB 1.064 69.937 68.868 0.008 0.000 1.123 724 T HN 0.464 nan 8.240 nan 0.000 0.512 725 T N 0.270 114.833 114.554 0.015 0.000 2.788 725 T HA -0.081 4.272 4.350 0.005 0.000 0.268 725 T C 1.662 176.374 174.700 0.021 0.000 1.044 725 T CA 1.611 63.723 62.100 0.020 0.000 1.139 725 T CB -0.337 68.547 68.868 0.026 0.000 0.867 725 T HN 0.815 nan 8.240 nan 0.000 0.454 726 E N 0.605 120.815 120.200 0.017 0.000 2.077 726 E HA -0.108 4.245 4.350 0.005 0.000 0.193 726 E C 2.355 178.963 176.600 0.014 0.000 0.989 726 E CA 0.990 57.399 56.400 0.016 0.000 0.800 726 E CB -0.136 29.572 29.700 0.013 0.000 0.746 726 E HN 0.481 nan 8.360 nan 0.000 0.452 727 A N 0.853 123.680 122.820 0.011 0.000 1.929 727 A HA -0.131 4.193 4.320 0.005 0.000 0.216 727 A C 2.155 179.744 177.584 0.009 0.000 1.176 727 A CA 1.105 53.147 52.037 0.008 0.000 0.628 727 A CB -0.303 18.700 19.000 0.005 0.000 0.816 727 A HN 0.245 nan 8.150 nan 0.000 0.444 728 M N -0.401 119.205 119.600 0.010 0.000 2.117 728 M HA -0.077 4.406 4.480 0.005 0.000 0.262 728 M C 2.149 178.459 176.300 0.017 0.000 1.065 728 M CA 1.403 56.710 55.300 0.011 0.000 1.114 728 M CB -1.054 31.553 32.600 0.012 0.000 1.361 728 M HN 0.428 nan 8.290 nan 0.000 0.408 729 I N -0.431 120.152 120.570 0.022 0.000 2.252 729 I HA -0.247 3.926 4.170 0.005 0.000 0.245 729 I C 2.267 178.399 176.117 0.024 0.000 1.102 729 I CA 1.065 62.382 61.300 0.028 0.000 1.385 729 I CB -0.339 37.680 38.000 0.032 0.000 1.064 729 I HN 0.214 nan 8.210 nan 0.000 0.414 730 E N 0.477 120.688 120.200 0.019 0.000 2.150 730 E HA -0.132 4.222 4.350 0.005 0.000 0.193 730 E C 2.171 178.780 176.600 0.015 0.000 0.985 730 E CA 0.900 57.309 56.400 0.016 0.000 0.814 730 E CB -0.042 29.665 29.700 0.012 0.000 0.752 730 E HN 0.225 nan 8.360 nan 0.000 0.466 731 V N 0.655 120.576 119.914 0.012 0.000 2.379 731 V HA -0.199 3.924 4.120 0.005 0.000 0.245 731 V C 2.095 178.198 176.094 0.016 0.000 1.044 731 V CA 1.806 64.112 62.300 0.009 0.000 1.036 731 V CB -0.624 31.200 31.823 0.002 0.000 0.664 731 V HN 0.307 nan 8.190 nan 0.000 0.453 732 N N 0.324 119.037 118.700 0.022 0.000 2.069 732 N HA -0.155 4.588 4.740 0.005 0.000 0.191 732 N C 1.677 177.213 175.510 0.042 0.000 1.031 732 N CA 1.751 54.820 53.050 0.032 0.000 0.852 732 N CB -0.209 38.299 38.487 0.035 0.000 1.018 732 N HN 0.456 nan 8.380 nan 0.000 0.423 733 I N 0.275 120.867 120.570 0.038 0.000 2.179 733 I HA -0.230 3.943 4.170 0.005 0.000 0.242 733 I C 1.417 177.558 176.117 0.040 0.000 1.088 733 I CA 0.964 62.288 61.300 0.040 0.000 1.357 733 I CB -0.318 37.701 38.000 0.032 0.000 1.051 733 I HN 0.282 nan 8.210 nan 0.000 0.409 734 N N 0.502 119.220 118.700 0.030 0.000 2.446 734 N HA -0.114 4.629 4.740 0.005 0.000 0.179 734 N C 1.615 177.139 175.510 0.023 0.000 1.054 734 N CA 0.702 53.767 53.050 0.025 0.000 0.905 734 N CB 0.245 38.741 38.487 0.016 0.000 0.973 734 N HN 0.474 nan 8.380 nan 0.000 0.448 735 K N 0.933 121.347 120.400 0.024 0.000 2.218 735 K HA 0.107 4.431 4.320 0.005 0.000 0.214 735 K C 1.121 177.739 176.600 0.029 0.000 1.033 735 K CA 0.211 56.507 56.287 0.015 0.000 0.949 735 K CB 0.156 32.660 32.500 0.005 0.000 0.993 735 K HN -0.164 nan 8.250 nan 0.000 0.464 736 N N 1.044 119.774 118.700 0.050 0.000 2.309 736 N HA -0.053 4.691 4.740 0.005 0.000 0.182 736 N C 1.689 177.311 175.510 0.187 0.000 1.018 736 N CA 0.901 54.005 53.050 0.089 0.000 0.876 736 N CB 0.090 38.633 38.487 0.094 0.000 0.972 736 N HN 0.247 nan 8.380 nan 0.000 0.434 737 L N -0.969 120.346 121.223 0.154 0.000 2.546 737 L HA 0.129 4.473 4.340 0.005 0.000 0.182 737 L C 2.005 178.973 176.870 0.163 0.000 1.167 737 L CA 0.245 55.200 54.840 0.192 0.000 0.845 737 L CB -0.583 41.532 42.059 0.093 0.000 1.134 737 L HN -0.157 nan 8.230 nan 0.000 0.500 738 V N 0.628 120.595 119.914 0.090 0.000 2.343 738 V HA -0.164 3.959 4.120 0.005 0.000 0.247 738 V C 2.591 178.715 176.094 0.049 0.000 1.051 738 V CA 2.058 64.396 62.300 0.064 0.000 1.036 738 V CB -1.406 30.440 31.823 0.039 0.000 0.654 738 V HN 0.598 nan 8.190 nan 0.000 0.451 739 G N -0.479 108.341 108.800 0.033 0.000 2.421 739 G HA2 -0.248 3.715 3.960 0.005 0.000 0.216 739 G HA3 -0.248 3.715 3.960 0.005 0.000 0.216 739 G C 1.860 176.747 174.900 -0.021 0.000 1.171 739 G CA 1.199 46.301 45.100 0.003 0.000 0.775 739 G HN 0.495 nan 8.290 nan 0.000 0.543 740 S N 0.882 116.562 115.700 -0.033 0.000 2.399 740 S HA -0.005 4.469 4.470 0.005 0.000 0.231 740 S C 2.741 177.278 174.600 -0.105 0.000 1.022 740 S CA 1.187 59.293 58.200 -0.157 0.000 0.983 740 S CB -0.307 62.688 63.200 -0.343 0.000 0.803 740 S HN 0.600 nan 8.310 nan 0.000 0.480 741 A N 1.650 124.506 122.820 0.061 0.000 1.898 741 A HA -0.051 4.272 4.320 0.005 0.000 0.216 741 A C 2.058 179.657 177.584 0.024 0.000 1.181 741 A CA 1.322 53.418 52.037 0.097 0.000 0.620 741 A CB -0.470 18.610 19.000 0.132 0.000 0.819 741 A HN 0.372 nan 8.150 nan 0.000 0.442 742 M N -0.299 119.307 119.600 0.009 0.000 2.229 742 M HA -0.024 4.460 4.480 0.005 0.000 0.264 742 M C 2.229 178.515 176.300 -0.024 0.000 1.063 742 M CA 1.312 56.610 55.300 -0.004 0.000 1.114 742 M CB -1.489 31.108 32.600 -0.004 0.000 1.387 742 M HN 0.472 nan 8.290 nan 0.000 0.420 743 A N -0.532 122.260 122.820 -0.047 0.000 2.208 743 A HA 0.393 4.716 4.320 0.005 0.000 0.209 743 A C 1.522 179.062 177.584 -0.075 0.000 1.161 743 A CA 0.836 52.834 52.037 -0.065 0.000 0.782 743 A CB -0.769 18.177 19.000 -0.090 0.000 0.816 743 A HN 0.630 nan 8.150 nan 0.000 0.477 744 G N -0.159 108.600 108.800 -0.068 0.000 2.289 744 G HA2 -0.162 3.801 3.960 0.005 0.000 0.280 744 G HA3 -0.162 3.801 3.960 0.005 0.000 0.280 744 G C 0.159 174.988 174.900 -0.118 0.000 1.089 744 G CA 0.539 45.600 45.100 -0.066 0.000 0.939 744 G HN 1.028 nan 8.290 nan 0.000 0.499 745 S N -0.534 115.046 115.700 -0.200 0.000 2.562 745 S HA 0.740 5.214 4.470 0.005 0.000 0.275 745 S C 0.436 174.822 174.600 -0.356 0.000 1.281 745 S CA -0.797 57.198 58.200 -0.341 0.000 1.045 745 S CB 0.413 63.274 63.200 -0.565 0.000 0.962 745 S HN 0.417 nan 8.310 nan 0.000 0.503 746 I N 4.141 124.500 120.570 -0.352 0.000 2.411 746 I HA 0.380 4.554 4.170 0.005 0.000 0.284 746 I C 1.244 176.980 176.117 -0.634 0.000 1.012 746 I CA 0.098 61.182 61.300 -0.360 0.000 1.119 746 I CB 0.250 38.129 38.000 -0.202 0.000 1.261 746 I HN 1.023 nan 8.210 nan 0.000 0.448 747 G N 4.818 112.962 108.800 -1.093 0.000 2.179 747 G HA2 -0.220 3.743 3.960 0.005 0.000 0.260 747 G HA3 -0.220 3.743 3.960 0.005 0.000 0.260 747 G C 0.798 175.235 174.900 -0.771 0.000 0.977 747 G CA 0.112 44.290 45.100 -1.537 0.000 0.641 747 G HN 0.934 nan 8.290 nan 0.000 0.533 748 G N -0.264 108.091 108.800 -0.742 0.000 4.294 748 G HA2 0.486 4.449 3.960 0.005 0.000 0.301 748 G HA3 0.486 4.449 3.960 0.005 0.000 0.301 748 G C 0.072 174.646 174.900 -0.542 0.000 1.321 748 G CA -0.486 44.311 45.100 -0.504 0.000 1.190 748 G HN 0.402 nan 8.290 nan 0.000 0.600 749 Y N 1.515 121.718 120.300 -0.162 0.000 2.928 749 Y HA 0.243 4.796 4.550 0.004 0.000 0.390 749 Y C 0.728 176.628 175.900 -0.000 0.000 1.101 749 Y CA -0.875 57.191 58.100 -0.057 0.000 1.777 749 Y CB -0.334 38.120 38.460 -0.009 0.000 1.720 749 Y HN 0.574 nan 8.280 nan 0.000 0.484 750 N N -1.899 116.830 118.700 0.048 0.000 2.853 750 N HA 0.667 5.410 4.740 0.005 0.000 0.258 750 N C 0.133 175.664 175.510 0.036 0.000 1.444 750 N CA -0.533 52.554 53.050 0.063 0.000 0.837 750 N CB 0.809 39.334 38.487 0.063 0.000 1.489 750 N HN -0.059 nan 8.380 nan 0.000 0.529 751 A N -0.521 122.341 122.820 0.071 0.000 1.871 751 A HA 0.093 4.417 4.320 0.005 0.000 0.211 751 A C 0.719 178.387 177.584 0.141 0.000 1.207 751 A CA 1.562 53.639 52.037 0.066 0.000 0.620 751 A CB -0.926 18.098 19.000 0.040 0.000 0.860 751 A HN 0.988 nan 8.150 nan 0.000 0.450 752 H N -4.886 114.167 119.070 -0.028 0.000 3.345 752 H HA 0.630 5.189 4.556 0.005 0.000 0.215 752 H C 0.666 175.972 175.328 -0.037 0.000 1.368 752 H CA 0.074 56.101 56.048 -0.036 0.000 1.211 752 H CB -0.182 29.561 29.762 -0.031 0.000 2.467 752 H HN 0.224 nan 8.280 nan 0.000 0.530 753 A N 1.220 123.994 122.820 -0.077 0.000 1.940 753 A HA -0.089 4.235 4.320 0.005 0.000 0.219 753 A C 2.565 180.042 177.584 -0.177 0.000 1.176 753 A CA 1.849 53.801 52.037 -0.142 0.000 0.631 753 A CB -0.840 18.124 19.000 -0.060 0.000 0.814 753 A HN 0.765 nan 8.150 nan 0.000 0.446 754 A N 0.211 122.951 122.820 -0.133 0.000 1.940 754 A HA -0.239 4.084 4.320 0.005 0.000 0.219 754 A C 1.961 179.452 177.584 -0.154 0.000 1.176 754 A CA 1.920 53.873 52.037 -0.139 0.000 0.631 754 A CB -0.652 18.293 19.000 -0.093 0.000 0.814 754 A HN 0.547 nan 8.150 nan 0.000 0.446 755 N N 0.193 118.796 118.700 -0.160 0.000 2.069 755 N HA -0.135 4.608 4.740 0.005 0.000 0.191 755 N C 1.585 176.990 175.510 -0.175 0.000 1.031 755 N CA 1.662 54.625 53.050 -0.145 0.000 0.852 755 N CB -0.344 38.067 38.487 -0.125 0.000 1.018 755 N HN 0.414 nan 8.380 nan 0.000 0.423 756 I N 0.466 120.882 120.570 -0.256 0.000 2.202 756 I HA -0.132 4.041 4.170 0.005 0.000 0.242 756 I C 2.284 178.313 176.117 -0.148 0.000 1.091 756 I CA 0.658 61.848 61.300 -0.185 0.000 1.368 756 I CB -1.294 36.587 38.000 -0.199 0.000 1.058 756 I HN -0.107 nan 8.210 nan 0.000 0.410 757 V N 1.047 120.835 119.914 -0.210 0.000 2.287 757 V HA -0.304 3.819 4.120 0.005 0.000 0.248 757 V C 2.622 178.495 176.094 -0.369 0.000 1.053 757 V CA 2.471 64.567 62.300 -0.341 0.000 1.027 757 V CB -1.174 30.372 31.823 -0.462 0.000 0.646 757 V HN 0.437 nan 8.190 nan 0.000 0.447 758 T N 0.262 114.666 114.554 -0.251 0.000 2.708 758 T HA -0.174 4.180 4.350 0.005 0.000 0.266 758 T C 2.056 176.749 174.700 -0.011 0.000 1.037 758 T CA 1.681 63.705 62.100 -0.127 0.000 1.146 758 T CB -0.477 68.338 68.868 -0.087 0.000 0.865 758 T HN 0.584 nan 8.240 nan 0.000 0.435 759 A N 1.113 123.920 122.820 -0.023 0.000 1.902 759 A HA -0.028 4.296 4.320 0.005 0.000 0.217 759 A C 2.284 179.898 177.584 0.048 0.000 1.181 759 A CA 1.303 53.347 52.037 0.011 0.000 0.623 759 A CB -0.754 18.242 19.000 -0.007 0.000 0.818 759 A HN 0.550 nan 8.150 nan 0.000 0.443 760 I N -2.187 118.423 120.570 0.066 0.000 2.353 760 I HA -0.200 3.974 4.170 0.005 0.000 0.248 760 I C 2.311 178.546 176.117 0.196 0.000 1.119 760 I CA 0.974 62.340 61.300 0.111 0.000 1.417 760 I CB -0.421 37.646 38.000 0.111 0.000 1.078 760 I HN 0.296 nan 8.210 nan 0.000 0.421 761 Y N 1.069 121.354 120.300 -0.025 0.000 2.181 761 Y HA -0.185 4.368 4.550 0.005 0.000 0.288 761 Y C 2.454 178.348 175.900 -0.012 0.000 1.146 761 Y CA 1.138 59.227 58.100 -0.019 0.000 1.164 761 Y CB -0.634 37.817 38.460 -0.015 0.000 0.982 761 Y HN 0.085 nan 8.280 nan 0.000 0.515 762 I N -0.870 119.794 120.570 0.157 0.000 2.252 762 I HA -0.278 3.895 4.170 0.005 0.000 0.245 762 I C 2.501 178.647 176.117 0.049 0.000 1.102 762 I CA 1.143 62.493 61.300 0.083 0.000 1.385 762 I CB -0.569 37.471 38.000 0.066 0.000 1.064 762 I HN 0.118 nan 8.210 nan 0.000 0.414 763 A N -0.441 122.407 122.820 0.047 0.000 1.969 763 A HA -0.177 4.146 4.320 0.005 0.000 0.218 763 A C 2.063 179.651 177.584 0.007 0.000 1.169 763 A CA 1.343 53.396 52.037 0.026 0.000 0.635 763 A CB -0.833 18.183 19.000 0.027 0.000 0.810 763 A HN 0.567 nan 8.150 nan 0.000 0.445 764 C N -0.772 118.527 119.300 -0.002 0.000 2.693 764 C HA 0.497 4.960 4.460 0.005 0.000 0.286 764 C C 1.746 176.698 174.990 -0.064 0.000 1.277 764 C CA -0.151 58.844 59.018 -0.039 0.000 1.705 764 C CB -1.178 26.526 27.740 -0.059 0.000 1.879 764 C HN 1.031 nan 8.230 nan 0.000 0.607 765 G N 1.390 110.165 108.800 -0.042 0.000 2.198 765 G HA2 -0.189 3.774 3.960 0.005 0.000 0.260 765 G HA3 -0.189 3.774 3.960 0.005 0.000 0.260 765 G C 0.003 174.851 174.900 -0.087 0.000 1.025 765 G CA 0.086 45.158 45.100 -0.046 0.000 0.769 765 G HN 0.525 nan 8.290 nan 0.000 0.507 766 Q N -0.031 119.684 119.800 -0.141 0.000 2.237 766 Q HA 0.352 4.695 4.340 0.005 0.000 0.219 766 Q C -0.034 175.912 176.000 -0.090 0.000 0.999 766 Q CA -0.591 55.060 55.803 -0.254 0.000 0.959 766 Q CB 0.612 28.907 28.738 -0.738 0.000 1.173 766 Q HN 0.333 nan 8.270 nan 0.000 0.527 767 D N 0.168 120.531 120.400 -0.062 0.000 2.374 767 D HA 0.217 4.860 4.640 0.005 0.000 0.240 767 D C 0.368 176.773 176.300 0.175 0.000 1.229 767 D CA -0.071 53.957 54.000 0.047 0.000 0.895 767 D CB 0.889 41.711 40.800 0.037 0.000 1.046 767 D HN 0.526 nan 8.370 nan 0.000 0.498 768 A N 3.847 126.766 122.820 0.165 0.000 2.019 768 A HA -0.075 4.248 4.320 0.005 0.000 0.219 768 A C 2.050 179.703 177.584 0.115 0.000 1.164 768 A CA 1.567 53.714 52.037 0.184 0.000 0.644 768 A CB -0.217 18.850 19.000 0.112 0.000 0.805 768 A HN 0.618 nan 8.150 nan 0.000 0.449 769 A N -0.866 122.008 122.820 0.090 0.000 2.067 769 A HA -0.125 4.198 4.320 0.005 0.000 0.219 769 A C 1.884 179.508 177.584 0.065 0.000 1.158 769 A CA 1.233 53.306 52.037 0.059 0.000 0.661 769 A CB -0.385 18.644 19.000 0.049 0.000 0.801 769 A HN 0.642 nan 8.150 nan 0.000 0.452 770 Q N -0.350 119.518 119.800 0.114 0.000 2.466 770 Q HA -0.028 4.315 4.340 0.005 0.000 0.210 770 Q C 1.552 177.600 176.000 0.079 0.000 0.961 770 Q CA 0.253 56.130 55.803 0.124 0.000 0.953 770 Q CB -0.270 28.578 28.738 0.183 0.000 1.011 770 Q HN 0.844 nan 8.270 nan 0.000 0.516 771 N N 0.028 118.730 118.700 0.002 0.000 2.289 771 N HA -0.142 4.601 4.740 0.005 0.000 0.184 771 N C 1.495 176.957 175.510 -0.080 0.000 1.016 771 N CA 0.551 53.521 53.050 -0.134 0.000 0.872 771 N CB 0.272 38.686 38.487 -0.122 0.000 0.973 771 N HN 0.069 nan 8.380 nan 0.000 0.433 772 V N 0.631 120.528 119.914 -0.028 0.000 2.255 772 V HA -0.176 3.947 4.120 0.005 0.000 0.247 772 V C 2.436 178.521 176.094 -0.014 0.000 1.051 772 V CA 2.258 64.545 62.300 -0.022 0.000 1.018 772 V CB -0.944 30.877 31.823 -0.003 0.000 0.641 772 V HN 0.538 nan 8.190 nan 0.000 0.445 773 G N -1.906 106.902 108.800 0.013 0.000 2.545 773 G HA2 -0.094 3.869 3.960 0.005 0.000 0.212 773 G HA3 -0.094 3.869 3.960 0.005 0.000 0.212 773 G C 1.740 176.666 174.900 0.043 0.000 1.144 773 G CA 0.729 45.851 45.100 0.036 0.000 0.813 773 G HN 0.458 nan 8.290 nan 0.000 0.531 774 S N 1.145 116.860 115.700 0.024 0.000 2.419 774 S HA -0.081 4.392 4.470 0.005 0.000 0.235 774 S C 2.443 177.022 174.600 -0.035 0.000 1.019 774 S CA 1.227 59.435 58.200 0.014 0.000 0.982 774 S CB -0.096 63.101 63.200 -0.004 0.000 0.789 774 S HN 0.312 nan 8.310 nan 0.000 0.490 775 S N 1.670 117.330 115.700 -0.066 0.000 2.561 775 S HA 0.120 4.593 4.470 0.005 0.000 0.225 775 S C 0.441 175.040 174.600 -0.001 0.000 0.977 775 S CA -0.155 58.004 58.200 -0.069 0.000 0.926 775 S CB -0.216 62.925 63.200 -0.098 0.000 0.769 775 S HN 0.438 nan 8.310 nan 0.000 0.533 776 N N 1.767 120.504 118.700 0.061 0.000 2.357 776 N HA 0.112 4.855 4.740 0.005 0.000 0.257 776 N C -0.495 175.177 175.510 0.269 0.000 1.250 776 N CA 0.388 53.533 53.050 0.159 0.000 0.862 776 N CB 0.461 39.158 38.487 0.350 0.000 1.066 776 N HN 0.280 nan 8.380 nan 0.000 0.468 777 C N 3.566 123.039 119.300 0.287 0.000 3.247 777 C HA 0.517 4.980 4.460 0.005 0.000 0.375 777 C C -1.011 174.191 174.990 0.353 0.000 1.102 777 C CA -0.995 58.210 59.018 0.310 0.000 1.227 777 C CB 0.372 28.194 27.740 0.137 0.000 1.586 777 C HN 0.763 nan 8.230 nan 0.000 0.544 778 I N 5.097 125.906 120.570 0.399 0.000 2.382 778 I HA 0.471 4.644 4.170 0.005 0.000 0.285 778 I C -0.029 176.198 176.117 0.183 0.000 1.007 778 I CA 0.366 61.874 61.300 0.346 0.000 1.142 778 I CB 1.554 39.790 38.000 0.394 0.000 1.289 778 I HN 0.775 nan 8.210 nan 0.000 0.453 779 T N 8.364 123.008 114.554 0.149 0.000 2.733 779 T HA 0.493 4.846 4.350 0.005 0.000 0.294 779 T C -0.237 174.508 174.700 0.074 0.000 0.956 779 T CA -0.241 61.911 62.100 0.087 0.000 0.987 779 T CB 0.454 69.366 68.868 0.074 0.000 0.920 779 T HN 0.357 nan 8.240 nan 0.000 0.470 780 L N 4.052 125.304 121.223 0.049 0.000 2.346 780 L HA 0.656 5.000 4.340 0.005 0.000 0.276 780 L C -0.291 176.602 176.870 0.038 0.000 1.006 780 L CA -0.771 54.104 54.840 0.059 0.000 0.817 780 L CB 1.907 44.019 42.059 0.088 0.000 1.272 780 L HN 0.446 nan 8.230 nan 0.000 0.421 781 M N 2.802 122.440 119.600 0.063 0.000 2.395 781 M HA 0.451 4.934 4.480 0.005 0.000 0.307 781 M C -1.006 175.365 176.300 0.119 0.000 1.091 781 M CA -0.273 55.066 55.300 0.066 0.000 0.919 781 M CB 2.922 35.544 32.600 0.036 0.000 1.662 781 M HN 0.529 nan 8.290 nan 0.000 0.440 782 E N 1.057 121.366 120.200 0.182 0.000 2.408 782 E HA 0.733 5.087 4.350 0.005 0.000 0.275 782 E C -1.447 175.235 176.600 0.135 0.000 0.935 782 E CA -0.786 55.711 56.400 0.162 0.000 0.775 782 E CB 2.398 32.222 29.700 0.206 0.000 1.277 782 E HN 0.759 nan 8.360 nan 0.000 0.455 783 A N 1.600 124.467 122.820 0.077 0.000 2.409 783 A HA 0.482 4.806 4.320 0.005 0.000 0.262 783 A C -0.242 177.372 177.584 0.050 0.000 1.113 783 A CA 0.068 52.139 52.037 0.058 0.000 0.790 783 A CB 0.972 19.991 19.000 0.033 0.000 1.046 783 A HN 0.337 nan 8.150 nan 0.000 0.496 784 S N 1.151 116.887 115.700 0.060 0.000 2.709 784 S HA 0.881 5.354 4.470 0.005 0.000 0.302 784 S C 0.160 174.778 174.600 0.030 0.000 1.127 784 S CA 0.643 58.869 58.200 0.043 0.000 0.905 784 S CB 1.216 64.472 63.200 0.093 0.000 1.151 784 S HN 2.720 nan 8.310 nan 0.000 0.510 785 G N 2.101 110.912 108.800 0.018 0.000 2.685 785 G HA2 -0.108 3.856 3.960 0.005 0.000 0.387 785 G HA3 -0.108 3.856 3.960 0.005 0.000 0.387 785 G C -2.384 172.520 174.900 0.006 0.000 1.324 785 G CA -0.193 44.916 45.100 0.015 0.000 0.878 785 G HN 0.604 nan 8.290 nan 0.000 0.527 786 P HA 0.047 nan 4.420 nan 0.000 0.215 786 P C 1.939 179.241 177.300 0.003 0.000 1.157 786 P CA 2.726 65.827 63.100 0.003 0.000 0.859 786 P CB -0.063 31.639 31.700 0.004 0.000 0.786 787 T N -5.378 109.180 114.554 0.006 0.000 3.086 787 T HA 0.177 4.530 4.350 0.005 0.000 0.250 787 T C 0.557 175.262 174.700 0.008 0.000 1.074 787 T CA -0.199 61.905 62.100 0.006 0.000 0.988 787 T CB -1.071 67.802 68.868 0.007 0.000 0.988 787 T HN 0.110 nan 8.240 nan 0.000 0.530 788 N N 1.052 119.758 118.700 0.010 0.000 2.747 788 N HA -0.173 4.570 4.740 0.005 0.000 0.249 788 N C 0.325 175.847 175.510 0.019 0.000 1.107 788 N CA 0.739 53.797 53.050 0.014 0.000 0.707 788 N CB -0.632 37.861 38.487 0.010 0.000 1.054 788 N HN 0.626 nan 8.380 nan 0.000 0.555 789 E N -0.317 119.895 120.200 0.020 0.000 2.431 789 E HA 0.038 4.391 4.350 0.005 0.000 0.200 789 E C -0.361 176.255 176.600 0.027 0.000 0.995 789 E CA 0.009 56.421 56.400 0.020 0.000 0.915 789 E CB 0.361 30.071 29.700 0.016 0.000 0.930 789 E HN 0.307 nan 8.360 nan 0.000 0.496 790 D N 0.980 121.400 120.400 0.033 0.000 2.304 790 D HA 0.114 4.758 4.640 0.005 0.000 0.247 790 D C -0.464 175.872 176.300 0.061 0.000 1.089 790 D CA -0.265 53.761 54.000 0.043 0.000 0.910 790 D CB 1.551 42.380 40.800 0.048 0.000 1.199 790 D HN -0.045 nan 8.370 nan 0.000 0.426 791 L N 3.291 124.549 121.223 0.059 0.000 2.255 791 L HA 0.211 4.555 4.340 0.005 0.000 0.289 791 L C -1.195 175.729 176.870 0.089 0.000 1.046 791 L CA -0.651 54.228 54.840 0.065 0.000 0.816 791 L CB 0.330 42.408 42.059 0.031 0.000 1.197 791 L HN 0.231 nan 8.230 nan 0.000 0.427 792 Y N 6.190 126.497 120.300 0.012 0.000 2.313 792 Y HA 0.583 5.136 4.550 0.005 0.000 0.332 792 Y C -0.756 175.154 175.900 0.016 0.000 1.071 792 Y CA -0.504 57.604 58.100 0.013 0.000 1.169 792 Y CB 0.934 39.400 38.460 0.010 0.000 1.192 792 Y HN 0.644 nan 8.280 nan 0.000 0.487 793 I N 6.156 126.294 120.570 -0.720 0.000 2.582 793 I HA 0.560 4.733 4.170 0.005 0.000 0.292 793 I C -1.403 174.317 176.117 -0.662 0.000 1.066 793 I CA -0.396 60.593 61.300 -0.518 0.000 1.053 793 I CB 1.624 39.492 38.000 -0.220 0.000 1.241 793 I HN 0.785 nan 8.210 nan 0.000 0.421 794 S N 5.772 121.247 115.700 -0.375 0.000 2.549 794 S HA 0.669 5.143 4.470 0.005 0.000 0.280 794 S C -1.279 173.284 174.600 -0.061 0.000 1.109 794 S CA -0.657 57.423 58.200 -0.200 0.000 0.905 794 S CB 1.598 64.753 63.200 -0.074 0.000 1.081 794 S HN 0.663 nan 8.310 nan 0.000 0.477 795 C N 2.448 121.731 119.300 -0.029 0.000 2.364 795 C HA 0.797 5.261 4.460 0.005 0.000 0.324 795 C C -0.168 174.836 174.990 0.023 0.000 1.234 795 C CA -0.325 58.700 59.018 0.013 0.000 1.417 795 C CB 1.043 28.788 27.740 0.008 0.000 2.101 795 C HN 0.974 nan 8.230 nan 0.000 0.466 796 T N 5.124 119.706 114.554 0.048 0.000 2.791 796 T HA 0.514 4.867 4.350 0.005 0.000 0.288 796 T C -0.366 174.365 174.700 0.053 0.000 0.999 796 T CA -0.227 61.886 62.100 0.021 0.000 0.952 796 T CB 0.751 69.610 68.868 -0.016 0.000 0.938 796 T HN 0.558 nan 8.240 nan 0.000 0.444 797 M N 4.715 124.333 119.600 0.030 0.000 2.006 797 M HA 0.282 4.765 4.480 0.005 0.000 0.314 797 M C -2.075 174.232 176.300 0.012 0.000 0.926 797 M CA -2.193 53.145 55.300 0.063 0.000 0.906 797 M CB 2.259 34.892 32.600 0.055 0.000 1.422 797 M HN 0.232 nan 8.290 nan 0.000 0.397 798 P HA -0.029 nan 4.420 nan 0.000 0.233 798 P C 0.110 177.404 177.300 -0.011 0.000 1.167 798 P CA 0.751 63.800 63.100 -0.084 0.000 0.770 798 P CB 0.246 31.800 31.700 -0.244 0.000 0.837 799 S N -1.228 114.503 115.700 0.052 0.000 2.407 799 S HA 0.353 4.826 4.470 0.005 0.000 0.166 799 S C -0.308 174.338 174.600 0.076 0.000 1.445 799 S CA -0.645 57.592 58.200 0.061 0.000 1.260 799 S CB -1.090 62.161 63.200 0.084 0.000 1.401 799 S HN -0.100 nan 8.310 nan 0.000 0.379 800 I N 2.170 122.783 120.570 0.072 0.000 2.322 800 I HA 0.237 4.410 4.170 0.005 0.000 0.292 800 I C 0.062 176.247 176.117 0.113 0.000 1.060 800 I CA -0.150 61.215 61.300 0.109 0.000 1.309 800 I CB 0.649 38.705 38.000 0.094 0.000 1.415 800 I HN 0.442 nan 8.210 nan 0.000 0.492 801 E N 7.209 127.504 120.200 0.158 0.000 2.089 801 E HA 0.591 4.944 4.350 0.005 0.000 0.284 801 E C -0.698 175.941 176.600 0.064 0.000 1.023 801 E CA -0.057 56.408 56.400 0.109 0.000 0.819 801 E CB 1.611 31.382 29.700 0.117 0.000 1.076 801 E HN 0.471 nan 8.360 nan 0.000 0.396 802 I N 1.553 122.111 120.570 -0.020 0.000 3.093 802 I HA 0.723 4.896 4.170 0.005 0.000 0.308 802 I C -0.829 175.221 176.117 -0.113 0.000 1.303 802 I CA -0.579 60.638 61.300 -0.137 0.000 0.975 802 I CB 2.234 40.167 38.000 -0.112 0.000 1.286 802 I HN 0.576 nan 8.210 nan 0.000 0.459 803 G N 0.352 109.060 108.800 -0.153 0.000 2.673 803 G HA2 0.441 4.404 3.960 0.005 0.000 0.292 803 G HA3 0.441 4.404 3.960 0.005 0.000 0.292 803 G C -0.446 174.380 174.900 -0.124 0.000 1.450 803 G CA 0.261 45.291 45.100 -0.116 0.000 0.837 803 G HN 0.609 nan 8.290 nan 0.000 0.505 804 T N -2.776 111.714 114.554 -0.106 0.000 3.040 804 T HA 0.447 4.800 4.350 0.005 0.000 0.266 804 T C 0.533 175.179 174.700 -0.091 0.000 1.005 804 T CA 0.671 62.714 62.100 -0.096 0.000 0.906 804 T CB -0.126 68.694 68.868 -0.081 0.000 1.082 804 T HN 1.624 nan 8.240 nan 0.000 0.531 805 V N -2.111 117.743 119.914 -0.100 0.000 2.876 805 V HA 0.943 5.067 4.120 0.005 0.000 0.312 805 V C 0.260 176.302 176.094 -0.086 0.000 1.085 805 V CA -0.262 61.980 62.300 -0.097 0.000 0.945 805 V CB 0.854 32.601 31.823 -0.126 0.000 1.017 805 V HN 0.939 nan 8.190 nan 0.000 0.428 806 G N 1.139 109.898 108.800 -0.069 0.000 2.781 806 G HA2 0.430 4.393 3.960 0.005 0.000 0.683 806 G HA3 0.430 4.393 3.960 0.005 0.000 0.683 806 G C 0.819 175.691 174.900 -0.046 0.000 1.390 806 G CA 0.204 45.272 45.100 -0.053 0.000 0.850 806 G HN 3.084 nan 8.290 nan 0.000 0.557 807 G N -0.354 108.428 108.800 -0.030 0.000 2.574 807 G HA2 0.166 4.130 3.960 0.005 0.000 0.286 807 G HA3 0.166 4.130 3.960 0.005 0.000 0.286 807 G C 1.928 176.817 174.900 -0.018 0.000 1.212 807 G CA 1.936 47.023 45.100 -0.022 0.000 0.979 807 G HN 2.526 nan 8.290 nan 0.000 0.557 808 G N -0.511 108.277 108.800 -0.020 0.000 2.598 808 G HA2 0.207 4.170 3.960 0.005 0.000 0.215 808 G HA3 0.207 4.170 3.960 0.005 0.000 0.215 808 G C 1.806 176.690 174.900 -0.027 0.000 1.131 808 G CA 2.205 47.298 45.100 -0.013 0.000 0.785 808 G HN 1.910 nan 8.290 nan 0.000 0.539 809 T N -1.943 112.584 114.554 -0.046 0.000 3.118 809 T HA 0.007 4.361 4.350 0.005 0.000 0.260 809 T C 1.832 176.504 174.700 -0.047 0.000 1.139 809 T CA 0.662 62.730 62.100 -0.054 0.000 1.085 809 T CB -0.151 68.674 68.868 -0.071 0.000 0.934 809 T HN 0.091 nan 8.240 nan 0.000 0.518 810 N N 0.926 119.603 118.700 -0.039 0.000 2.463 810 N HA 0.210 4.953 4.740 0.005 0.000 0.181 810 N C 0.325 175.809 175.510 -0.044 0.000 1.078 810 N CA 0.180 53.207 53.050 -0.039 0.000 0.902 810 N CB -0.168 38.300 38.487 -0.030 0.000 0.970 810 N HN 0.518 nan 8.380 nan 0.000 0.451 811 L N 0.792 121.993 121.223 -0.037 0.000 2.395 811 L HA 0.206 4.549 4.340 0.005 0.000 0.269 811 L C 1.764 178.593 176.870 -0.068 0.000 1.133 811 L CA -0.436 54.374 54.840 -0.049 0.000 0.812 811 L CB 1.099 43.155 42.059 -0.004 0.000 1.125 811 L HN -0.084 nan 8.230 nan 0.000 0.452 812 L N 2.175 123.333 121.223 -0.108 0.000 2.017 812 L HA -0.118 4.225 4.340 0.005 0.000 0.208 812 L C -0.394 176.428 176.870 -0.079 0.000 1.073 812 L CA 1.438 56.216 54.840 -0.103 0.000 0.745 812 L CB -1.437 40.538 42.059 -0.140 0.000 0.894 812 L HN 0.593 nan 8.230 nan 0.000 0.432 813 P HA -0.179 nan 4.420 nan 0.000 0.216 813 P C 1.388 178.670 177.300 -0.029 0.000 1.153 813 P CA 1.095 64.167 63.100 -0.046 0.000 0.848 813 P CB -0.081 31.602 31.700 -0.028 0.000 0.787 814 Q N -0.251 119.535 119.800 -0.024 0.000 2.230 814 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 814 Q C 2.016 177.997 176.000 -0.031 0.000 0.963 814 Q CA 1.251 57.040 55.803 -0.022 0.000 0.866 814 Q CB -1.059 27.667 28.738 -0.020 0.000 0.931 814 Q HN 0.449 nan 8.270 nan 0.000 0.452 815 Q N 0.598 120.375 119.800 -0.038 0.000 2.167 815 Q HA -0.024 4.319 4.340 0.005 0.000 0.202 815 Q C 2.095 178.077 176.000 -0.031 0.000 0.970 815 Q CA 1.258 57.038 55.803 -0.039 0.000 0.855 815 Q CB -0.121 28.590 28.738 -0.045 0.000 0.911 815 Q HN 0.502 nan 8.270 nan 0.000 0.438 816 A N 0.065 122.867 122.820 -0.030 0.000 1.902 816 A HA -0.188 4.135 4.320 0.005 0.000 0.217 816 A C 2.271 179.848 177.584 -0.012 0.000 1.181 816 A CA 1.208 53.232 52.037 -0.022 0.000 0.623 816 A CB -0.849 18.136 19.000 -0.025 0.000 0.818 816 A HN 0.473 nan 8.150 nan 0.000 0.443 817 C N -0.871 118.422 119.300 -0.012 0.000 2.440 817 C HA 0.005 4.469 4.460 0.005 0.000 0.278 817 C C 2.636 177.622 174.990 -0.007 0.000 1.295 817 C CA 0.893 59.908 59.018 -0.005 0.000 1.738 817 C CB -1.436 26.302 27.740 -0.005 0.000 1.987 817 C HN 0.624 nan 8.230 nan 0.000 0.492 818 L N 0.089 121.301 121.223 -0.019 0.000 2.093 818 L HA -0.210 4.133 4.340 0.005 0.000 0.208 818 L C 2.746 179.612 176.870 -0.007 0.000 1.085 818 L CA 1.478 56.303 54.840 -0.024 0.000 0.755 818 L CB -0.679 41.357 42.059 -0.038 0.000 0.904 818 L HN 0.445 nan 8.230 nan 0.000 0.435 819 Q N -0.693 119.104 119.800 -0.004 0.000 2.124 819 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 819 Q C 2.325 178.340 176.000 0.025 0.000 0.977 819 Q CA 1.377 57.184 55.803 0.007 0.000 0.850 819 Q CB -0.103 28.634 28.738 -0.002 0.000 0.901 819 Q HN 0.512 nan 8.270 nan 0.000 0.429 820 M N -0.047 119.569 119.600 0.026 0.000 2.202 820 M HA -0.199 4.284 4.480 0.005 0.000 0.262 820 M C 1.576 177.929 176.300 0.088 0.000 1.063 820 M CA 1.381 56.707 55.300 0.045 0.000 1.097 820 M CB -0.022 32.601 32.600 0.038 0.000 1.382 820 M HN 0.229 nan 8.290 nan 0.000 0.413 821 L N -1.326 119.949 121.223 0.085 0.000 2.567 821 L HA 0.213 4.556 4.340 0.005 0.000 0.225 821 L C 1.230 178.207 176.870 0.178 0.000 1.119 821 L CA 0.131 55.059 54.840 0.147 0.000 0.871 821 L CB -0.153 41.909 42.059 0.006 0.000 1.036 821 L HN 0.544 nan 8.230 nan 0.000 0.459 822 G N 1.000 109.862 108.800 0.103 0.000 2.198 822 G HA2 -0.249 3.715 3.960 0.005 0.000 0.257 822 G HA3 -0.249 3.715 3.960 0.005 0.000 0.257 822 G C 0.523 175.458 174.900 0.058 0.000 1.042 822 G CA 0.379 45.532 45.100 0.087 0.000 0.791 822 G HN 0.367 nan 8.290 nan 0.000 0.502 823 V N -3.425 116.502 119.914 0.022 0.000 3.166 823 V HA 0.491 4.614 4.120 0.005 0.000 0.332 823 V C 0.627 176.705 176.094 -0.025 0.000 1.434 823 V CA 0.289 62.584 62.300 -0.008 0.000 1.121 823 V CB 0.883 32.683 31.823 -0.038 0.000 1.062 823 V HN 0.424 nan 8.190 nan 0.000 0.489 824 Q N 2.054 121.842 119.800 -0.020 0.000 2.337 824 Q HA 0.466 4.809 4.340 0.005 0.000 0.270 824 Q C 0.807 176.786 176.000 -0.036 0.000 1.002 824 Q CA 1.832 57.617 55.803 -0.031 0.000 0.888 824 Q CB 1.008 29.730 28.738 -0.026 0.000 1.222 824 Q HN 1.168 nan 8.270 nan 0.000 0.400 825 G N 2.669 111.440 108.800 -0.049 0.000 2.697 825 G HA2 -0.207 3.756 3.960 0.005 0.000 0.240 825 G HA3 -0.207 3.756 3.960 0.005 0.000 0.240 825 G C -0.611 174.251 174.900 -0.064 0.000 1.346 825 G CA -0.236 44.830 45.100 -0.056 0.000 0.887 825 G HN 1.046 nan 8.290 nan 0.000 0.569 826 A N -1.205 121.572 122.820 -0.071 0.000 2.401 826 A HA 0.513 4.836 4.320 0.005 0.000 0.259 826 A C 0.838 178.398 177.584 -0.041 0.000 1.103 826 A CA 0.737 52.724 52.037 -0.083 0.000 0.789 826 A CB 0.691 19.626 19.000 -0.109 0.000 1.035 826 A HN 2.298 nan 8.150 nan 0.000 0.491 827 C N 4.400 123.681 119.300 -0.032 0.000 2.192 827 C HA 0.321 4.785 4.460 0.005 0.000 0.337 827 C C 1.516 176.518 174.990 0.019 0.000 1.103 827 C CA -0.671 58.346 59.018 -0.002 0.000 1.581 827 C CB -1.845 25.897 27.740 0.003 0.000 2.070 827 C HN 1.015 nan 8.230 nan 0.000 0.485 828 K N 2.111 122.526 120.400 0.025 0.000 2.044 828 K HA -0.169 4.154 4.320 0.005 0.000 0.210 828 K C 1.441 178.075 176.600 0.056 0.000 1.049 828 K CA 2.292 58.607 56.287 0.048 0.000 0.927 828 K CB -0.002 32.521 32.500 0.037 0.000 0.713 828 K HN 0.691 nan 8.250 nan 0.000 0.443 829 D N 0.482 120.907 120.400 0.041 0.000 2.087 829 D HA -0.127 4.516 4.640 0.005 0.000 0.192 829 D C 0.555 176.884 176.300 0.048 0.000 0.993 829 D CA 1.231 55.255 54.000 0.040 0.000 0.828 829 D CB -0.176 40.642 40.800 0.030 0.000 0.968 829 D HN 0.050 nan 8.370 nan 0.000 0.448 830 N N -0.311 118.418 118.700 0.048 0.000 2.664 830 N HA 0.246 4.990 4.740 0.005 0.000 0.257 830 N C -2.895 172.650 175.510 0.059 0.000 1.108 830 N CA -1.810 51.272 53.050 0.054 0.000 0.822 830 N CB 1.396 39.907 38.487 0.040 0.000 1.199 830 N HN -0.265 nan 8.380 nan 0.000 0.529 831 P HA 0.133 nan 4.420 nan 0.000 0.256 831 P C 0.718 178.053 177.300 0.060 0.000 1.173 831 P CA 0.933 64.090 63.100 0.096 0.000 0.768 831 P CB 0.454 32.311 31.700 0.261 0.000 0.758 832 G N 3.295 112.100 108.800 0.007 0.000 2.278 832 G HA2 -0.238 3.725 3.960 0.005 0.000 0.210 832 G HA3 -0.238 3.725 3.960 0.005 0.000 0.210 832 G C 1.183 176.083 174.900 0.000 0.000 1.000 832 G CA 0.279 45.381 45.100 0.003 0.000 0.635 832 G HN 0.491 nan 8.290 nan 0.000 0.495 833 E N 1.434 121.639 120.200 0.008 0.000 2.110 833 E HA -0.058 4.295 4.350 0.005 0.000 0.193 833 E C 2.210 178.808 176.600 -0.002 0.000 0.988 833 E CA 1.982 58.387 56.400 0.009 0.000 0.804 833 E CB -0.287 29.425 29.700 0.020 0.000 0.745 833 E HN 0.490 nan 8.360 nan 0.000 0.458 834 N N -0.029 118.663 118.700 -0.013 0.000 2.142 834 N HA -0.089 4.655 4.740 0.005 0.000 0.186 834 N C 1.520 177.004 175.510 -0.043 0.000 1.023 834 N CA 1.558 54.593 53.050 -0.025 0.000 0.852 834 N CB -0.572 37.896 38.487 -0.033 0.000 0.998 834 N HN 0.291 nan 8.380 nan 0.000 0.424 835 A N 1.209 124.001 122.820 -0.046 0.000 1.930 835 A HA -0.058 4.265 4.320 0.005 0.000 0.217 835 A C 2.226 179.785 177.584 -0.042 0.000 1.175 835 A CA 0.974 52.980 52.037 -0.053 0.000 0.627 835 A CB -0.288 18.681 19.000 -0.052 0.000 0.815 835 A HN 0.217 nan 8.150 nan 0.000 0.443 836 R N -1.137 119.348 120.500 -0.027 0.000 2.075 836 R HA -0.144 4.199 4.340 0.005 0.000 0.232 836 R C 2.464 178.745 176.300 -0.032 0.000 1.126 836 R CA 1.522 57.610 56.100 -0.019 0.000 0.963 836 R CB -0.265 30.032 30.300 -0.004 0.000 0.858 836 R HN 0.583 nan 8.270 nan 0.000 0.435 837 Q N 1.125 120.902 119.800 -0.038 0.000 2.084 837 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 837 Q C 1.898 177.815 176.000 -0.139 0.000 0.978 837 Q CA 1.390 57.154 55.803 -0.065 0.000 0.844 837 Q CB -0.301 28.416 28.738 -0.034 0.000 0.898 837 Q HN 0.213 nan 8.270 nan 0.000 0.426 838 L N 0.048 121.200 121.223 -0.118 0.000 2.083 838 L HA -0.015 4.328 4.340 0.005 0.000 0.209 838 L C 2.055 178.866 176.870 -0.097 0.000 1.083 838 L CA 2.184 56.944 54.840 -0.134 0.000 0.752 838 L CB -1.103 40.892 42.059 -0.107 0.000 0.899 838 L HN 0.258 nan 8.230 nan 0.000 0.433 839 A N -0.609 122.176 122.820 -0.059 0.000 1.933 839 A HA -0.188 4.135 4.320 0.005 0.000 0.218 839 A C 2.407 179.971 177.584 -0.034 0.000 1.175 839 A CA 1.546 53.571 52.037 -0.020 0.000 0.628 839 A CB -0.494 18.502 19.000 -0.005 0.000 0.814 839 A HN 0.477 nan 8.150 nan 0.000 0.444 840 R N -0.591 119.875 120.500 -0.057 0.000 2.092 840 R HA -0.028 4.316 4.340 0.005 0.000 0.231 840 R C 1.966 178.211 176.300 -0.091 0.000 1.119 840 R CA 1.487 57.554 56.100 -0.054 0.000 0.970 840 R CB -0.483 29.793 30.300 -0.040 0.000 0.864 840 R HN 0.578 nan 8.270 nan 0.000 0.440 841 I N 0.309 120.771 120.570 -0.181 0.000 2.226 841 I HA -0.241 3.932 4.170 0.005 0.000 0.245 841 I C 2.279 178.327 176.117 -0.115 0.000 1.100 841 I CA 1.054 62.207 61.300 -0.245 0.000 1.374 841 I CB -0.222 37.519 38.000 -0.431 0.000 1.057 841 I HN -0.044 nan 8.210 nan 0.000 0.413 842 V N 0.031 119.904 119.914 -0.067 0.000 2.343 842 V HA -0.342 3.782 4.120 0.005 0.000 0.247 842 V C 2.581 178.662 176.094 -0.021 0.000 1.051 842 V CA 1.917 64.208 62.300 -0.016 0.000 1.036 842 V CB -0.525 31.330 31.823 0.054 0.000 0.654 842 V HN 0.636 nan 8.190 nan 0.000 0.451 843 C N 0.820 120.109 119.300 -0.018 0.000 2.425 843 C HA -0.050 4.413 4.460 0.005 0.000 0.277 843 C C 2.941 177.922 174.990 -0.015 0.000 1.280 843 C CA 0.919 59.930 59.018 -0.012 0.000 1.744 843 C CB -1.516 26.221 27.740 -0.005 0.000 1.989 843 C HN 0.646 nan 8.230 nan 0.000 0.491 844 G N -0.494 108.296 108.800 -0.018 0.000 2.402 844 G HA2 -0.152 3.812 3.960 0.005 0.000 0.216 844 G HA3 -0.152 3.812 3.960 0.005 0.000 0.216 844 G C 1.768 176.665 174.900 -0.005 0.000 1.162 844 G CA 1.565 46.663 45.100 -0.005 0.000 0.777 844 G HN 0.534 nan 8.290 nan 0.000 0.539 845 T N 0.876 115.421 114.554 -0.015 0.000 2.821 845 T HA -0.085 4.268 4.350 0.005 0.000 0.267 845 T C 2.509 177.191 174.700 -0.030 0.000 1.046 845 T CA 1.063 63.154 62.100 -0.015 0.000 1.139 845 T CB -0.206 68.649 68.868 -0.022 0.000 0.871 845 T HN 0.050 nan 8.240 nan 0.000 0.454 846 V N 1.569 121.458 119.914 -0.041 0.000 2.295 846 V HA -0.194 3.929 4.120 0.005 0.000 0.246 846 V C 2.458 178.537 176.094 -0.025 0.000 1.049 846 V CA 1.763 64.028 62.300 -0.058 0.000 1.024 846 V CB -0.558 31.235 31.823 -0.050 0.000 0.648 846 V HN 0.476 nan 8.190 nan 0.000 0.447 847 M N -0.335 119.257 119.600 -0.013 0.000 2.108 847 M HA -0.201 4.282 4.480 0.005 0.000 0.261 847 M C 2.174 178.476 176.300 0.004 0.000 1.066 847 M CA 2.245 57.540 55.300 -0.008 0.000 1.107 847 M CB -0.294 32.293 32.600 -0.021 0.000 1.356 847 M HN 0.381 nan 8.290 nan 0.000 0.406 848 A N -0.090 122.734 122.820 0.007 0.000 1.902 848 A HA -0.083 4.240 4.320 0.005 0.000 0.217 848 A C 2.241 179.851 177.584 0.043 0.000 1.181 848 A CA 1.883 53.932 52.037 0.020 0.000 0.623 848 A CB -1.607 17.405 19.000 0.021 0.000 0.818 848 A HN 0.626 nan 8.150 nan 0.000 0.443 849 G N -0.648 108.178 108.800 0.044 0.000 2.422 849 G HA2 -0.169 3.794 3.960 0.005 0.000 0.218 849 G HA3 -0.169 3.794 3.960 0.005 0.000 0.218 849 G C 1.406 176.460 174.900 0.256 0.000 1.146 849 G CA 0.934 46.108 45.100 0.124 0.000 0.769 849 G HN 0.484 nan 8.290 nan 0.000 0.547 850 E N 0.364 120.651 120.200 0.145 0.000 2.072 850 E HA -0.018 4.335 4.350 0.005 0.000 0.191 850 E C 2.651 179.293 176.600 0.071 0.000 0.985 850 E CA 0.271 56.753 56.400 0.136 0.000 0.801 850 E CB -0.368 29.378 29.700 0.076 0.000 0.750 850 E HN 0.400 nan 8.360 nan 0.000 0.452 851 L N 0.618 121.868 121.223 0.045 0.000 1.989 851 L HA -0.223 4.120 4.340 0.005 0.000 0.211 851 L C 2.718 179.600 176.870 0.020 0.000 1.071 851 L CA 1.339 56.191 54.840 0.021 0.000 0.749 851 L CB -0.376 41.690 42.059 0.012 0.000 0.890 851 L HN 0.119 nan 8.230 nan 0.000 0.431 852 S N -0.369 115.352 115.700 0.036 0.000 2.356 852 S HA -0.193 4.280 4.470 0.005 0.000 0.223 852 S C 1.830 176.423 174.600 -0.011 0.000 1.032 852 S CA 1.444 59.657 58.200 0.022 0.000 1.005 852 S CB -0.223 63.003 63.200 0.043 0.000 0.867 852 S HN 0.292 nan 8.310 nan 0.000 0.449 853 L N 1.520 122.721 121.223 -0.037 0.000 2.093 853 L HA 0.066 4.410 4.340 0.005 0.000 0.208 853 L C 2.145 178.959 176.870 -0.093 0.000 1.085 853 L CA 1.746 56.496 54.840 -0.149 0.000 0.755 853 L CB -0.640 41.155 42.059 -0.439 0.000 0.904 853 L HN 0.282 nan 8.230 nan 0.000 0.435 854 M N -0.547 119.025 119.600 -0.046 0.000 2.159 854 M HA -0.112 4.372 4.480 0.005 0.000 0.263 854 M C 2.413 178.699 176.300 -0.022 0.000 1.063 854 M CA 1.667 56.950 55.300 -0.027 0.000 1.110 854 M CB -1.784 30.813 32.600 -0.005 0.000 1.374 854 M HN 0.432 nan 8.290 nan 0.000 0.411 855 A N 0.285 123.094 122.820 -0.017 0.000 1.877 855 A HA 0.021 4.344 4.320 0.005 0.000 0.216 855 A C 2.442 180.014 177.584 -0.019 0.000 1.186 855 A CA 2.099 54.129 52.037 -0.012 0.000 0.620 855 A CB -0.941 18.055 19.000 -0.006 0.000 0.822 855 A HN 0.470 nan 8.150 nan 0.000 0.443 856 A N -0.539 122.263 122.820 -0.029 0.000 1.972 856 A HA 0.002 4.325 4.320 0.005 0.000 0.219 856 A C 2.146 179.710 177.584 -0.034 0.000 1.169 856 A CA 1.451 53.469 52.037 -0.032 0.000 0.635 856 A CB -0.502 18.472 19.000 -0.044 0.000 0.810 856 A HN 0.476 nan 8.150 nan 0.000 0.446 857 L N -1.205 119.995 121.223 -0.040 0.000 2.131 857 L HA -0.083 4.260 4.340 0.005 0.000 0.206 857 L C 3.045 179.902 176.870 -0.022 0.000 1.087 857 L CA 0.863 55.682 54.840 -0.035 0.000 0.767 857 L CB -0.432 41.602 42.059 -0.042 0.000 0.917 857 L HN 0.413 nan 8.230 nan 0.000 0.441 858 A N 0.131 122.941 122.820 -0.017 0.000 1.930 858 A HA 0.112 4.435 4.320 0.005 0.000 0.217 858 A C 1.513 179.092 177.584 -0.009 0.000 1.175 858 A CA 1.155 53.187 52.037 -0.010 0.000 0.627 858 A CB -0.461 18.535 19.000 -0.005 0.000 0.815 858 A HN 0.345 nan 8.150 nan 0.000 0.443 859 A N 0.000 122.814 122.820 -0.010 0.000 2.254 859 A HA 0.000 4.323 4.320 0.005 0.000 0.244 859 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 859 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486