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 2v9y_1_A DATA FIRST_RESID 475 DATA SEQUENCE GLFDLKAAGF KDPLLASGTD GVGTKLKIAQ LCNKHDTIGQ DLVAMCVNDI DATA SEQUENCE LAQGAEPLFF LDYFSCGKLD LSVTEAVVAG IAKACGKAGC ALLGGETAEM DATA SEQUENCE PDMYPPGEYD LAGFAVGAME RDQKLPHLER ITEGDVVVGI ASSGLHSNGF DATA SEQUENCE SLVRKIVAKS SLQYSSPAPD GCGDQTLGDL LLTPTRIYSH SLLPVLRSGH DATA SEQUENCE VKAFAHITGG GLLENIPRVL PEKLGVDLDA QTWRIPRVFS WLQQEGHLSE DATA SEQUENCE EEMARTFNCG VGAVLVVSKE QTEQILRGIQ QHKEEAWVIG SVVARXXXXP DATA SEQUENCE RVKVKNLIES MQINGSVL 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 475 G HA2 0.000 nan 3.960 nan 0.000 0.244 475 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 475 G C 0.000 174.846 174.900 -0.090 0.000 0.946 475 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 476 L N 0.396 121.574 121.223 -0.075 0.000 2.309 476 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 476 L C -0.579 176.258 176.870 -0.055 0.000 1.036 476 L CA -0.828 53.970 54.840 -0.069 0.000 0.806 476 L CB 1.824 43.859 42.059 -0.040 0.000 1.220 476 L HN 0.506 nan 8.230 nan 0.000 0.429 477 F N 2.112 121.958 119.950 -0.172 0.000 2.404 477 F HA 0.222 4.750 4.527 0.001 0.000 0.345 477 F C 0.263 176.072 175.800 0.015 0.000 1.110 477 F CA -0.280 57.673 58.000 -0.077 0.000 1.130 477 F CB 0.986 39.946 39.000 -0.067 0.000 1.129 477 F HN 0.378 nan 8.300 nan 0.000 0.500 478 D N 6.491 126.686 120.400 -0.342 0.000 2.473 478 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 478 D C 0.855 177.148 176.300 -0.011 0.000 1.089 478 D CA -0.034 53.889 54.000 -0.129 0.000 0.883 478 D CB 0.739 41.433 40.800 -0.176 0.000 1.029 478 D HN 0.639 nan 8.370 nan 0.000 0.517 479 L N 3.146 124.511 121.223 0.236 0.000 2.131 479 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 479 L C 2.455 179.507 176.870 0.304 0.000 1.092 479 L CA 0.911 55.977 54.840 0.378 0.000 0.759 479 L CB -0.114 42.111 42.059 0.276 0.000 0.903 479 L HN 0.341 nan 8.230 nan 0.000 0.435 480 K N 0.288 120.786 120.400 0.162 0.000 1.985 480 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 480 K C 2.208 178.849 176.600 0.068 0.000 1.047 480 K CA 1.415 57.767 56.287 0.108 0.000 0.932 480 K CB -0.186 32.351 32.500 0.062 0.000 0.716 480 K HN 0.250 nan 8.250 nan 0.000 0.439 481 A N 1.024 123.857 122.820 0.021 0.000 1.948 481 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 481 A C 2.239 179.820 177.584 -0.004 0.000 1.177 481 A CA 2.099 54.125 52.037 -0.019 0.000 0.636 481 A CB -0.817 18.138 19.000 -0.074 0.000 0.815 481 A HN 0.506 nan 8.150 nan 0.000 0.449 482 A N -1.998 120.857 122.820 0.057 0.000 2.172 482 A HA 0.346 4.666 4.320 -0.000 0.000 0.216 482 A C 1.920 179.497 177.584 -0.010 0.000 1.154 482 A CA 1.459 53.579 52.037 0.137 0.000 0.701 482 A CB -0.948 18.346 19.000 0.491 0.000 0.789 482 A HN 2.030 nan 8.150 nan 0.000 0.465 483 G N -2.449 106.347 108.800 -0.007 0.000 2.131 483 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.223 483 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.223 483 G C -0.097 174.671 174.900 -0.220 0.000 0.990 483 G CA -0.075 44.951 45.100 -0.124 0.000 0.671 483 G HN 0.314 nan 8.290 nan 0.000 0.521 484 F N 0.900 120.886 119.950 0.059 0.000 2.412 484 F HA 0.472 4.999 4.527 -0.000 0.000 0.348 484 F C 1.755 177.578 175.800 0.037 0.000 1.102 484 F CA -0.213 57.816 58.000 0.050 0.000 1.196 484 F CB 1.055 40.093 39.000 0.064 0.000 1.144 484 F HN -0.099 nan 8.300 nan 0.000 0.541 485 K N 0.695 121.203 120.400 0.180 0.000 2.078 485 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 485 K C -0.140 176.532 176.600 0.120 0.000 1.043 485 K CA 0.860 57.215 56.287 0.113 0.000 0.960 485 K CB 0.129 32.669 32.500 0.066 0.000 0.761 485 K HN 0.439 nan 8.250 nan 0.000 0.448 486 D N 1.256 121.736 120.400 0.133 0.000 2.468 486 D HA 0.196 4.836 4.640 -0.000 0.000 0.272 486 D C -2.755 173.597 176.300 0.088 0.000 1.221 486 D CA -2.055 51.999 54.000 0.091 0.000 0.860 486 D CB 1.035 41.873 40.800 0.063 0.000 1.190 486 D HN -0.074 nan 8.370 nan 0.000 0.509 487 P HA 0.321 nan 4.420 nan 0.000 0.282 487 P C -0.334 176.925 177.300 -0.068 0.000 1.249 487 P CA -0.534 62.545 63.100 -0.035 0.000 0.806 487 P CB 1.533 33.089 31.700 -0.239 0.000 0.984 488 L N 2.221 123.391 121.223 -0.088 0.000 2.334 488 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 488 L C 0.349 177.125 176.870 -0.156 0.000 1.036 488 L CA -1.059 53.725 54.840 -0.093 0.000 0.807 488 L CB 0.892 42.913 42.059 -0.064 0.000 1.231 488 L HN 0.177 nan 8.230 nan 0.000 0.438 489 L N 2.333 123.474 121.223 -0.138 0.000 2.282 489 L HA 0.667 5.007 4.340 -0.000 0.000 0.288 489 L C 0.058 176.839 176.870 -0.148 0.000 1.033 489 L CA -0.395 54.340 54.840 -0.175 0.000 0.807 489 L CB 1.615 43.590 42.059 -0.141 0.000 1.209 489 L HN 0.670 nan 8.230 nan 0.000 0.423 490 A N 2.601 125.308 122.820 -0.188 0.000 2.325 490 A HA 0.876 5.196 4.320 -0.000 0.000 0.333 490 A C -0.300 177.159 177.584 -0.209 0.000 1.155 490 A CA -0.405 51.536 52.037 -0.160 0.000 0.814 490 A CB 1.337 20.248 19.000 -0.150 0.000 1.206 490 A HN 0.703 nan 8.150 nan 0.000 0.482 491 S N 0.006 115.620 115.700 -0.144 0.000 2.588 491 S HA 0.936 5.406 4.470 -0.000 0.000 0.275 491 S C -0.337 174.225 174.600 -0.065 0.000 1.130 491 S CA -0.229 57.863 58.200 -0.181 0.000 0.855 491 S CB 1.691 64.866 63.200 -0.042 0.000 1.116 491 S HN 2.089 nan 8.310 nan 0.000 0.472 492 G N -0.336 108.417 108.800 -0.077 0.000 2.673 492 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 492 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 492 G C -1.490 173.501 174.900 0.152 0.000 1.450 492 G CA -0.409 44.725 45.100 0.057 0.000 0.837 492 G HN 0.842 nan 8.290 nan 0.000 0.505 493 T N -0.002 114.668 114.554 0.193 0.000 2.887 493 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 493 T C -1.471 173.322 174.700 0.154 0.000 1.021 493 T CA -0.528 61.698 62.100 0.210 0.000 1.000 493 T CB 1.915 70.894 68.868 0.185 0.000 1.034 493 T HN 0.448 nan 8.240 nan 0.000 0.467 494 D N 0.691 121.190 120.400 0.165 0.000 2.615 494 D HA 0.606 5.246 4.640 -0.000 0.000 0.267 494 D C -0.697 175.696 176.300 0.155 0.000 1.236 494 D CA -0.291 53.801 54.000 0.153 0.000 0.839 494 D CB 2.334 43.233 40.800 0.165 0.000 1.380 494 D HN 0.816 nan 8.370 nan 0.000 0.433 495 G N -0.842 108.041 108.800 0.137 0.000 2.680 495 G HA2 0.449 4.409 3.960 -0.000 0.000 0.290 495 G HA3 0.449 4.409 3.960 -0.000 0.000 0.290 495 G C 0.462 175.424 174.900 0.104 0.000 1.355 495 G CA -0.366 44.810 45.100 0.126 0.000 0.903 495 G HN 0.254 nan 8.290 nan 0.000 0.474 496 V N 0.608 120.569 119.914 0.077 0.000 3.129 496 V HA 0.296 4.416 4.120 -0.000 0.000 0.259 496 V C 2.005 178.105 176.094 0.010 0.000 1.116 496 V CA 1.621 63.937 62.300 0.025 0.000 1.127 496 V CB -1.131 30.683 31.823 -0.016 0.000 0.742 496 V HN 1.770 nan 8.190 nan 0.000 0.474 497 G N 1.270 110.097 108.800 0.046 0.000 2.593 497 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 497 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 497 G C 0.681 175.595 174.900 0.023 0.000 1.312 497 G CA 0.440 45.578 45.100 0.063 0.000 0.896 497 G HN 0.733 nan 8.290 nan 0.000 0.574 498 T N -1.180 113.414 114.554 0.068 0.000 3.194 498 T HA 0.214 4.564 4.350 -0.000 0.000 0.251 498 T C 1.826 176.511 174.700 -0.025 0.000 1.132 498 T CA 1.483 63.613 62.100 0.049 0.000 1.028 498 T CB 0.144 69.081 68.868 0.115 0.000 0.976 498 T HN 0.812 nan 8.240 nan 0.000 0.535 499 K N 1.111 121.361 120.400 -0.250 0.000 2.113 499 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 499 K C 1.963 178.359 176.600 -0.341 0.000 1.047 499 K CA 1.257 57.136 56.287 -0.681 0.000 0.928 499 K CB -0.512 31.313 32.500 -1.126 0.000 0.716 499 K HN 0.433 nan 8.250 nan 0.000 0.446 500 L N 0.419 121.506 121.223 -0.227 0.000 2.127 500 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 500 L C 2.453 179.182 176.870 -0.234 0.000 1.089 500 L CA 1.190 55.899 54.840 -0.218 0.000 0.757 500 L CB -0.354 41.555 42.059 -0.250 0.000 0.899 500 L HN 0.168 nan 8.230 nan 0.000 0.434 501 K N 0.691 120.994 120.400 -0.162 0.000 2.097 501 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 501 K C 1.948 178.447 176.600 -0.169 0.000 1.050 501 K CA 1.149 57.362 56.287 -0.124 0.000 0.938 501 K CB -0.041 32.438 32.500 -0.034 0.000 0.718 501 K HN 0.199 nan 8.250 nan 0.000 0.442 502 I N 0.164 120.615 120.570 -0.198 0.000 2.202 502 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 502 I C 2.317 178.237 176.117 -0.328 0.000 1.091 502 I CA 1.143 62.235 61.300 -0.347 0.000 1.368 502 I CB -0.570 37.287 38.000 -0.238 0.000 1.058 502 I HN 0.187 nan 8.210 nan 0.000 0.410 503 A N 0.711 123.370 122.820 -0.267 0.000 1.892 503 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 503 A C 2.263 179.614 177.584 -0.387 0.000 1.188 503 A CA 1.993 53.836 52.037 -0.324 0.000 0.631 503 A CB -0.730 18.147 19.000 -0.205 0.000 0.822 503 A HN 0.509 nan 8.150 nan 0.000 0.447 504 Q N -0.582 119.113 119.800 -0.174 0.000 2.079 504 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 504 Q C 2.116 178.088 176.000 -0.048 0.000 0.974 504 Q CA 1.342 57.149 55.803 0.007 0.000 0.840 504 Q CB -0.323 28.401 28.738 -0.024 0.000 0.898 504 Q HN 0.664 nan 8.270 nan 0.000 0.430 505 L N -0.213 120.931 121.223 -0.130 0.000 2.012 505 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 505 L C 2.136 178.933 176.870 -0.122 0.000 1.073 505 L CA 0.937 55.701 54.840 -0.128 0.000 0.748 505 L CB -0.298 41.629 42.059 -0.220 0.000 0.891 505 L HN 0.382 nan 8.230 nan 0.000 0.431 506 C N -0.859 118.322 119.300 -0.198 0.000 2.626 506 C HA 0.161 4.621 4.460 -0.000 0.000 0.266 506 C C 1.262 176.183 174.990 -0.114 0.000 1.317 506 C CA -0.596 58.337 59.018 -0.142 0.000 1.716 506 C CB -1.534 26.104 27.740 -0.170 0.000 1.819 506 C HN 0.701 nan 8.230 nan 0.000 0.578 507 N N 1.485 120.108 118.700 -0.129 0.000 2.714 507 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 507 N C -0.736 174.666 175.510 -0.180 0.000 1.024 507 N CA 0.830 53.840 53.050 -0.067 0.000 0.726 507 N CB -1.111 37.419 38.487 0.072 0.000 0.908 507 N HN 0.639 nan 8.380 nan 0.000 0.542 508 K N 0.616 120.749 120.400 -0.447 0.000 2.626 508 K HA 0.261 4.581 4.320 -0.000 0.000 0.223 508 K C -0.139 176.251 176.600 -0.350 0.000 0.992 508 K CA -0.575 55.544 56.287 -0.280 0.000 1.024 508 K CB 0.766 33.164 32.500 -0.170 0.000 1.225 508 K HN 0.307 nan 8.250 nan 0.000 0.498 509 H N 0.176 119.245 119.070 -0.003 0.000 2.893 509 H HA 0.054 4.610 4.556 -0.000 0.000 0.270 509 H C 0.152 175.456 175.328 -0.041 0.000 1.095 509 H CA 0.014 56.062 56.048 -0.000 0.000 1.186 509 H CB 0.844 30.614 29.762 0.013 0.000 1.562 509 H HN 0.478 nan 8.280 nan 0.000 0.536 510 D N 0.822 121.249 120.400 0.046 0.000 2.178 510 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 510 D C 1.966 178.252 176.300 -0.025 0.000 0.980 510 D CA 1.817 55.821 54.000 0.006 0.000 0.842 510 D CB 0.005 40.803 40.800 -0.005 0.000 0.948 510 D HN 0.461 nan 8.370 nan 0.000 0.472 511 T N -2.644 111.890 114.554 -0.032 0.000 3.040 511 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 511 T C 1.644 176.308 174.700 -0.061 0.000 1.005 511 T CA -0.355 61.714 62.100 -0.051 0.000 0.906 511 T CB -0.074 68.765 68.868 -0.048 0.000 1.082 511 T HN -0.097 nan 8.240 nan 0.000 0.531 512 I N 2.729 123.272 120.570 -0.045 0.000 2.454 512 I HA 0.111 4.281 4.170 -0.000 0.000 0.254 512 I C 2.407 178.485 176.117 -0.065 0.000 1.156 512 I CA 1.095 62.369 61.300 -0.043 0.000 1.433 512 I CB -0.461 37.553 38.000 0.023 0.000 1.082 512 I HN 0.447 nan 8.210 nan 0.000 0.432 513 G N -0.980 107.766 108.800 -0.090 0.000 2.408 513 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 513 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 513 G C 1.542 176.354 174.900 -0.146 0.000 1.150 513 G CA 0.699 45.727 45.100 -0.119 0.000 0.776 513 G HN 0.472 nan 8.290 nan 0.000 0.542 514 Q N 0.290 120.012 119.800 -0.131 0.000 2.084 514 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 514 Q C 1.976 177.889 176.000 -0.146 0.000 0.978 514 Q CA 1.603 57.316 55.803 -0.150 0.000 0.844 514 Q CB -0.134 28.529 28.738 -0.125 0.000 0.898 514 Q HN 0.385 nan 8.270 nan 0.000 0.426 515 D N 0.502 120.836 120.400 -0.109 0.000 2.116 515 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 515 D C 1.986 178.250 176.300 -0.059 0.000 0.998 515 D CA 1.154 55.103 54.000 -0.085 0.000 0.836 515 D CB -0.190 40.568 40.800 -0.070 0.000 0.951 515 D HN 0.249 nan 8.370 nan 0.000 0.449 516 L N 0.940 122.133 121.223 -0.050 0.000 1.976 516 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 516 L C 2.444 179.290 176.870 -0.041 0.000 1.071 516 L CA 1.381 56.232 54.840 0.018 0.000 0.746 516 L CB -0.561 41.542 42.059 0.074 0.000 0.890 516 L HN -0.142 nan 8.230 nan 0.000 0.432 517 V N 0.186 119.932 119.914 -0.280 0.000 2.287 517 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 517 V C 2.803 178.730 176.094 -0.278 0.000 1.053 517 V CA 1.715 63.683 62.300 -0.552 0.000 1.027 517 V CB -1.473 29.928 31.823 -0.703 0.000 0.646 517 V HN 0.630 nan 8.190 nan 0.000 0.447 518 A N -0.418 122.273 122.820 -0.215 0.000 1.883 518 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 518 A C 2.246 179.755 177.584 -0.125 0.000 1.186 518 A CA 2.237 54.157 52.037 -0.197 0.000 0.624 518 A CB -0.527 18.331 19.000 -0.237 0.000 0.822 518 A HN 0.403 nan 8.150 nan 0.000 0.444 519 M N -0.390 119.205 119.600 -0.007 0.000 2.082 519 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 519 M C 2.445 178.810 176.300 0.108 0.000 1.069 519 M CA 1.567 56.959 55.300 0.154 0.000 1.102 519 M CB -1.900 30.803 32.600 0.172 0.000 1.336 519 M HN 0.588 nan 8.290 nan 0.000 0.404 520 C N -0.391 118.958 119.300 0.083 0.000 2.466 520 C HA -0.067 4.393 4.460 -0.000 0.000 0.278 520 C C 2.929 177.912 174.990 -0.013 0.000 1.288 520 C CA 0.975 60.049 59.018 0.093 0.000 1.722 520 C CB -1.213 26.678 27.740 0.250 0.000 2.017 520 C HN 0.575 nan 8.230 nan 0.000 0.488 521 V N 0.773 120.643 119.914 -0.073 0.000 2.548 521 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 521 V C 1.915 177.916 176.094 -0.155 0.000 1.055 521 V CA 2.263 64.490 62.300 -0.122 0.000 1.065 521 V CB -0.870 30.872 31.823 -0.136 0.000 0.681 521 V HN 0.408 nan 8.190 nan 0.000 0.462 522 N N 1.033 119.605 118.700 -0.214 0.000 2.270 522 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 522 N C 1.516 176.911 175.510 -0.192 0.000 1.016 522 N CA 1.692 54.559 53.050 -0.305 0.000 0.870 522 N CB -0.485 37.516 38.487 -0.811 0.000 0.979 522 N HN 0.553 nan 8.380 nan 0.000 0.431 523 D N 0.777 121.131 120.400 -0.077 0.000 2.117 523 D HA -0.064 4.575 4.640 -0.000 0.000 0.198 523 D C 2.038 178.343 176.300 0.008 0.000 0.982 523 D CA 0.624 54.679 54.000 0.092 0.000 0.828 523 D CB -0.091 40.792 40.800 0.140 0.000 0.967 523 D HN 0.477 nan 8.370 nan 0.000 0.464 524 I N -1.556 118.971 120.570 -0.072 0.000 2.716 524 I HA -0.033 4.137 4.170 -0.000 0.000 0.259 524 I C 2.179 178.202 176.117 -0.157 0.000 1.172 524 I CA 0.328 61.559 61.300 -0.115 0.000 1.478 524 I CB -0.313 37.587 38.000 -0.167 0.000 1.104 524 I HN -0.126 nan 8.210 nan 0.000 0.439 525 L N 2.563 123.658 121.223 -0.214 0.000 2.089 525 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 525 L C 2.660 179.260 176.870 -0.450 0.000 1.079 525 L CA 2.131 56.756 54.840 -0.359 0.000 0.758 525 L CB -0.710 41.064 42.059 -0.475 0.000 0.891 525 L HN 0.344 nan 8.230 nan 0.000 0.433 526 A N -1.269 121.395 122.820 -0.260 0.000 2.019 526 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 526 A C 2.089 179.671 177.584 -0.003 0.000 1.164 526 A CA 1.803 53.853 52.037 0.022 0.000 0.644 526 A CB -0.489 18.684 19.000 0.289 0.000 0.805 526 A HN 0.719 nan 8.150 nan 0.000 0.449 527 Q N -1.881 117.881 119.800 -0.064 0.000 2.403 527 Q HA 0.314 4.654 4.340 -0.000 0.000 0.203 527 Q C 1.075 177.016 176.000 -0.098 0.000 0.932 527 Q CA 0.392 56.154 55.803 -0.068 0.000 0.945 527 Q CB 0.279 28.977 28.738 -0.067 0.000 1.045 527 Q HN 0.843 nan 8.270 nan 0.000 0.511 528 G N 0.333 109.057 108.800 -0.128 0.000 2.159 528 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 528 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 528 G C 0.115 174.952 174.900 -0.105 0.000 0.986 528 G CA -0.153 44.878 45.100 -0.115 0.000 0.651 528 G HN 0.490 nan 8.290 nan 0.000 0.523 529 A N 0.088 122.833 122.820 -0.126 0.000 2.327 529 A HA 0.699 5.019 4.320 -0.000 0.000 0.283 529 A C 0.353 177.873 177.584 -0.107 0.000 1.127 529 A CA 0.311 52.280 52.037 -0.113 0.000 0.810 529 A CB 0.677 19.584 19.000 -0.155 0.000 1.066 529 A HN 0.647 nan 8.150 nan 0.000 0.492 530 E N 2.747 122.923 120.200 -0.041 0.000 2.223 530 E HA 0.316 4.666 4.350 -0.000 0.000 0.282 530 E C -2.466 174.096 176.600 -0.065 0.000 1.046 530 E CA -1.894 54.501 56.400 -0.009 0.000 0.857 530 E CB 0.506 30.281 29.700 0.124 0.000 1.055 530 E HN 0.311 nan 8.360 nan 0.000 0.409 531 P HA -0.027 nan 4.420 nan 0.000 0.267 531 P C -0.142 177.079 177.300 -0.133 0.000 1.205 531 P CA 0.339 63.346 63.100 -0.155 0.000 0.765 531 P CB 0.680 32.310 31.700 -0.117 0.000 0.828 532 L N 2.964 124.004 121.223 -0.304 0.000 2.362 532 L HA 0.302 4.642 4.340 -0.000 0.000 0.204 532 L C 0.560 177.358 176.870 -0.119 0.000 1.060 532 L CA 0.563 55.204 54.840 -0.331 0.000 0.827 532 L CB -0.174 41.376 42.059 -0.849 0.000 1.027 532 L HN 0.380 nan 8.230 nan 0.000 0.474 533 F N -2.459 117.350 119.950 -0.235 0.000 2.741 533 F HA 0.621 5.149 4.527 0.001 0.000 0.311 533 F C -1.435 174.362 175.800 -0.005 0.000 1.149 533 F CA -1.806 56.151 58.000 -0.073 0.000 0.930 533 F CB 1.264 40.225 39.000 -0.065 0.000 1.312 533 F HN -0.221 nan 8.300 nan 0.000 0.450 534 F N 2.319 122.395 119.950 0.210 0.000 2.578 534 F HA 0.848 5.375 4.527 -0.001 0.000 0.311 534 F C -2.223 173.705 175.800 0.214 0.000 1.094 534 F CA -1.000 57.056 58.000 0.092 0.000 0.923 534 F CB 1.850 40.861 39.000 0.019 0.000 1.230 534 F HN 0.581 nan 8.300 nan 0.000 0.450 535 L N 4.844 125.719 121.223 -0.580 0.000 2.388 535 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 535 L C -1.290 175.199 176.870 -0.634 0.000 0.998 535 L CA -0.585 54.069 54.840 -0.310 0.000 0.817 535 L CB 2.235 44.325 42.059 0.052 0.000 1.338 535 L HN 0.643 nan 8.230 nan 0.000 0.414 536 D N 0.333 120.610 120.400 -0.205 0.000 2.575 536 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 536 D C -1.487 174.891 176.300 0.130 0.000 1.075 536 D CA -0.461 53.519 54.000 -0.034 0.000 0.860 536 D CB 2.461 43.346 40.800 0.142 0.000 1.475 536 D HN 0.371 nan 8.370 nan 0.000 0.474 537 Y N 1.525 121.855 120.300 0.050 0.000 2.334 537 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 537 Y C -1.631 174.382 175.900 0.187 0.000 0.960 537 Y CA -1.265 56.892 58.100 0.095 0.000 1.164 537 Y CB 1.134 39.627 38.460 0.055 0.000 1.155 537 Y HN 0.310 nan 8.280 nan 0.000 0.478 538 F N 6.908 126.649 119.950 -0.349 0.000 2.311 538 F HA 0.475 5.002 4.527 0.000 0.000 0.371 538 F C -0.760 174.813 175.800 -0.378 0.000 1.083 538 F CA -1.464 56.385 58.000 -0.251 0.000 1.113 538 F CB 0.273 39.143 39.000 -0.217 0.000 1.349 538 F HN 0.455 nan 8.300 nan 0.000 0.470 539 S N 5.102 120.769 115.700 -0.056 0.000 2.475 539 S HA 0.849 5.319 4.470 -0.000 0.000 0.298 539 S C -0.373 173.943 174.600 -0.472 0.000 1.119 539 S CA -0.528 57.532 58.200 -0.233 0.000 1.085 539 S CB 1.151 64.424 63.200 0.123 0.000 1.028 539 S HN 0.888 nan 8.310 nan 0.000 0.489 540 C N 0.312 119.317 119.300 -0.492 0.000 3.170 540 C HA 0.952 5.412 4.460 -0.000 0.000 0.319 540 C C 0.851 175.733 174.990 -0.180 0.000 1.260 540 C CA -0.424 58.309 59.018 -0.476 0.000 1.374 540 C CB 0.667 28.122 27.740 -0.475 0.000 1.739 540 C HN 1.105 nan 8.230 nan 0.000 0.479 541 G N 0.808 109.584 108.800 -0.039 0.000 2.525 541 G HA2 0.442 4.402 3.960 -0.000 0.000 0.276 541 G HA3 0.442 4.402 3.960 -0.000 0.000 0.276 541 G C -0.495 174.401 174.900 -0.007 0.000 1.388 541 G CA -0.831 44.317 45.100 0.081 0.000 1.050 541 G HN 0.999 nan 8.290 nan 0.000 0.520 542 K N -0.025 120.381 120.400 0.010 0.000 2.436 542 K HA 0.244 4.564 4.320 -0.000 0.000 0.282 542 K C -0.303 176.291 176.600 -0.010 0.000 1.044 542 K CA 0.418 56.696 56.287 -0.015 0.000 1.028 542 K CB 0.366 32.866 32.500 -0.001 0.000 0.919 542 K HN 0.150 nan 8.250 nan 0.000 0.474 543 L N 2.125 123.322 121.223 -0.043 0.000 2.341 543 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 543 L C -0.015 176.831 176.870 -0.041 0.000 1.009 543 L CA -1.345 53.474 54.840 -0.035 0.000 0.819 543 L CB 1.636 43.649 42.059 -0.078 0.000 1.323 543 L HN 0.538 nan 8.230 nan 0.000 0.425 544 D N 0.808 121.191 120.400 -0.028 0.000 2.419 544 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 544 D C 1.176 177.448 176.300 -0.047 0.000 1.165 544 D CA 0.139 54.123 54.000 -0.027 0.000 0.882 544 D CB 1.152 41.946 40.800 -0.009 0.000 1.201 544 D HN 0.362 nan 8.370 nan 0.000 0.443 545 L N 1.225 122.425 121.223 -0.038 0.000 2.083 545 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 545 L C 2.384 179.229 176.870 -0.041 0.000 1.083 545 L CA 1.359 56.174 54.840 -0.041 0.000 0.752 545 L CB -0.493 41.548 42.059 -0.030 0.000 0.899 545 L HN 0.388 nan 8.230 nan 0.000 0.433 546 S N -1.170 114.511 115.700 -0.031 0.000 2.428 546 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 546 S C 1.855 176.426 174.600 -0.048 0.000 1.014 546 S CA 0.821 59.007 58.200 -0.025 0.000 0.957 546 S CB -0.527 62.671 63.200 -0.003 0.000 0.784 546 S HN 0.172 nan 8.310 nan 0.000 0.499 547 V N 2.189 122.047 119.914 -0.094 0.000 2.323 547 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 547 V C 2.862 178.819 176.094 -0.229 0.000 1.041 547 V CA 2.174 64.324 62.300 -0.249 0.000 1.025 547 V CB -1.522 30.083 31.823 -0.362 0.000 0.656 547 V HN 0.541 nan 8.190 nan 0.000 0.451 548 T N 0.007 114.487 114.554 -0.123 0.000 2.653 548 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 548 T C 1.788 176.487 174.700 -0.001 0.000 1.035 548 T CA 2.100 64.195 62.100 -0.009 0.000 1.154 548 T CB -0.308 68.528 68.868 -0.054 0.000 0.862 548 T HN 0.603 nan 8.240 nan 0.000 0.441 549 E N 0.852 121.031 120.200 -0.036 0.000 2.077 549 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 549 E C 2.596 179.168 176.600 -0.048 0.000 0.989 549 E CA 0.983 57.364 56.400 -0.031 0.000 0.800 549 E CB -0.235 29.449 29.700 -0.026 0.000 0.746 549 E HN 0.500 nan 8.360 nan 0.000 0.452 550 A N 1.021 123.807 122.820 -0.058 0.000 1.898 550 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 550 A C 2.519 180.054 177.584 -0.081 0.000 1.181 550 A CA 1.080 53.092 52.037 -0.042 0.000 0.620 550 A CB -0.662 18.344 19.000 0.010 0.000 0.819 550 A HN 0.102 nan 8.150 nan 0.000 0.442 551 V N -0.335 119.474 119.914 -0.175 0.000 2.255 551 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 551 V C 2.567 178.499 176.094 -0.269 0.000 1.051 551 V CA 2.221 64.329 62.300 -0.320 0.000 1.018 551 V CB -0.916 30.451 31.823 -0.761 0.000 0.641 551 V HN 0.372 nan 8.190 nan 0.000 0.445 552 V N 0.093 119.891 119.914 -0.193 0.000 2.358 552 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 552 V C 2.667 178.721 176.094 -0.068 0.000 1.047 552 V CA 1.871 64.108 62.300 -0.106 0.000 1.035 552 V CB -1.079 30.735 31.823 -0.014 0.000 0.658 552 V HN 0.559 nan 8.190 nan 0.000 0.452 553 A N 0.578 123.362 122.820 -0.060 0.000 1.902 553 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 553 A C 2.420 179.970 177.584 -0.056 0.000 1.181 553 A CA 1.875 53.886 52.037 -0.044 0.000 0.623 553 A CB -1.182 17.797 19.000 -0.035 0.000 0.818 553 A HN 0.520 nan 8.150 nan 0.000 0.443 554 G N 0.075 108.832 108.800 -0.071 0.000 2.422 554 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 554 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 554 G C 1.515 176.355 174.900 -0.101 0.000 1.146 554 G CA 1.113 46.165 45.100 -0.079 0.000 0.769 554 G HN 0.485 nan 8.290 nan 0.000 0.547 555 I N 1.440 121.946 120.570 -0.107 0.000 2.127 555 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 555 I C 3.337 179.399 176.117 -0.091 0.000 1.075 555 I CA 1.106 62.341 61.300 -0.109 0.000 1.334 555 I CB -0.344 37.633 38.000 -0.037 0.000 1.040 555 I HN 0.242 nan 8.210 nan 0.000 0.405 556 A N 0.837 123.630 122.820 -0.044 0.000 1.892 556 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 556 A C 2.331 179.884 177.584 -0.052 0.000 1.188 556 A CA 1.965 53.986 52.037 -0.027 0.000 0.631 556 A CB -0.560 18.433 19.000 -0.011 0.000 0.822 556 A HN 0.361 nan 8.150 nan 0.000 0.447 557 K N -0.576 119.786 120.400 -0.063 0.000 2.026 557 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 557 K C 2.365 178.909 176.600 -0.093 0.000 1.048 557 K CA 1.131 57.377 56.287 -0.068 0.000 0.929 557 K CB -0.354 32.108 32.500 -0.062 0.000 0.713 557 K HN 0.447 nan 8.250 nan 0.000 0.439 558 A N 1.127 123.872 122.820 -0.125 0.000 1.933 558 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 558 A C 2.435 179.910 177.584 -0.182 0.000 1.175 558 A CA 1.530 53.468 52.037 -0.165 0.000 0.628 558 A CB -1.027 17.844 19.000 -0.215 0.000 0.814 558 A HN 0.419 nan 8.150 nan 0.000 0.444 559 C N -1.053 118.138 119.300 -0.181 0.000 2.413 559 C HA -0.022 4.438 4.460 -0.000 0.000 0.276 559 C C 3.026 177.967 174.990 -0.082 0.000 1.236 559 C CA 0.675 59.609 59.018 -0.140 0.000 1.735 559 C CB -1.654 26.045 27.740 -0.068 0.000 2.031 559 C HN 0.711 nan 8.230 nan 0.000 0.474 560 G N 0.568 109.327 108.800 -0.069 0.000 2.476 560 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 560 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 560 G C 1.670 176.512 174.900 -0.097 0.000 1.164 560 G CA 0.921 45.983 45.100 -0.065 0.000 0.768 560 G HN 0.631 nan 8.290 nan 0.000 0.560 561 K N 0.626 120.963 120.400 -0.104 0.000 2.063 561 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 561 K C 2.869 179.394 176.600 -0.125 0.000 1.048 561 K CA 1.142 57.360 56.287 -0.115 0.000 0.928 561 K CB -0.263 32.176 32.500 -0.100 0.000 0.713 561 K HN 0.287 nan 8.250 nan 0.000 0.442 562 A N 0.431 123.183 122.820 -0.113 0.000 2.066 562 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 562 A C 1.547 179.100 177.584 -0.052 0.000 1.157 562 A CA 1.234 53.221 52.037 -0.084 0.000 0.670 562 A CB -0.486 18.441 19.000 -0.122 0.000 0.804 562 A HN 0.477 nan 8.150 nan 0.000 0.453 563 G N -1.627 107.125 108.800 -0.081 0.000 2.137 563 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 563 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 563 G C 0.324 175.237 174.900 0.022 0.000 1.002 563 G CA 0.613 45.683 45.100 -0.050 0.000 0.702 563 G HN 1.746 nan 8.290 nan 0.000 0.515 564 C N -0.880 118.430 119.300 0.016 0.000 2.562 564 C HA 0.978 5.438 4.460 -0.000 0.000 0.332 564 C C 0.901 175.961 174.990 0.118 0.000 1.201 564 C CA -0.476 58.586 59.018 0.073 0.000 1.803 564 C CB 1.509 29.270 27.740 0.035 0.000 2.328 564 C HN 1.854 nan 8.230 nan 0.000 0.500 565 A N 2.056 125.004 122.820 0.213 0.000 2.401 565 A HA 0.531 4.851 4.320 -0.000 0.000 0.259 565 A C -0.288 177.447 177.584 0.252 0.000 1.103 565 A CA -0.339 51.835 52.037 0.229 0.000 0.789 565 A CB 0.089 19.276 19.000 0.311 0.000 1.035 565 A HN 1.399 nan 8.150 nan 0.000 0.491 566 L N 3.631 124.972 121.223 0.196 0.000 2.363 566 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 566 L C 0.436 177.414 176.870 0.180 0.000 1.106 566 L CA 0.394 55.371 54.840 0.228 0.000 0.859 566 L CB -0.096 42.065 42.059 0.170 0.000 1.223 566 L HN 0.752 nan 8.230 nan 0.000 0.446 567 L N 4.627 125.966 121.223 0.193 0.000 2.607 567 L HA 0.447 4.787 4.340 -0.000 0.000 0.228 567 L C 0.749 177.654 176.870 0.058 0.000 1.123 567 L CA 0.428 55.319 54.840 0.085 0.000 0.890 567 L CB -0.199 41.837 42.059 -0.038 0.000 1.103 567 L HN 0.868 nan 8.230 nan 0.000 0.468 568 G N -1.392 107.462 108.800 0.091 0.000 2.339 568 G HA2 0.422 4.382 3.960 -0.000 0.000 0.302 568 G HA3 0.422 4.382 3.960 -0.000 0.000 0.302 568 G C -1.212 173.734 174.900 0.076 0.000 1.425 568 G CA -0.102 45.039 45.100 0.067 0.000 0.899 568 G HN 0.136 nan 8.290 nan 0.000 0.619 569 G N -1.165 107.676 108.800 0.068 0.000 2.466 569 G HA2 0.689 4.649 3.960 -0.000 0.000 0.291 569 G HA3 0.689 4.649 3.960 -0.000 0.000 0.291 569 G C -1.817 173.122 174.900 0.064 0.000 1.460 569 G CA 0.168 45.313 45.100 0.075 0.000 0.791 569 G HN 0.858 nan 8.290 nan 0.000 0.505 570 E N -0.693 119.535 120.200 0.046 0.000 2.321 570 E HA 0.622 4.972 4.350 -0.000 0.000 0.278 570 E C -1.182 175.309 176.600 -0.181 0.000 0.902 570 E CA -0.590 55.788 56.400 -0.037 0.000 0.758 570 E CB 2.061 31.786 29.700 0.042 0.000 1.213 570 E HN 0.381 nan 8.360 nan 0.000 0.426 571 T N 2.133 116.576 114.554 -0.186 0.000 2.758 571 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 571 T C -0.869 173.612 174.700 -0.364 0.000 0.981 571 T CA -0.463 61.441 62.100 -0.328 0.000 0.965 571 T CB 1.240 69.931 68.868 -0.294 0.000 0.927 571 T HN 0.451 nan 8.240 nan 0.000 0.448 572 A N 3.349 125.894 122.820 -0.458 0.000 2.323 572 A HA 0.540 4.860 4.320 -0.000 0.000 0.305 572 A C -0.106 177.342 177.584 -0.227 0.000 1.275 572 A CA -0.742 51.132 52.037 -0.272 0.000 0.804 572 A CB 0.527 19.413 19.000 -0.191 0.000 1.152 572 A HN 0.818 nan 8.150 nan 0.000 0.487 573 E N 3.003 123.094 120.200 -0.182 0.000 2.223 573 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 573 E C -0.836 175.745 176.600 -0.031 0.000 1.046 573 E CA -0.073 56.244 56.400 -0.139 0.000 0.857 573 E CB 0.467 30.083 29.700 -0.139 0.000 1.055 573 E HN 0.651 nan 8.360 nan 0.000 0.409 574 M N 6.358 125.985 119.600 0.044 0.000 1.988 574 M HA 0.215 4.695 4.480 -0.000 0.000 0.243 574 M C -2.205 174.173 176.300 0.130 0.000 0.897 574 M CA -1.655 53.704 55.300 0.099 0.000 0.935 574 M CB 1.777 34.469 32.600 0.153 0.000 1.956 574 M HN 0.283 nan 8.290 nan 0.000 0.389 575 P HA -0.161 nan 4.420 nan 0.000 0.218 575 P C 0.449 177.783 177.300 0.057 0.000 1.146 575 P CA 1.366 64.507 63.100 0.068 0.000 0.813 575 P CB 0.210 31.931 31.700 0.034 0.000 0.778 576 D N -2.369 118.053 120.400 0.037 0.000 2.355 576 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 576 D C 1.509 177.794 176.300 -0.026 0.000 1.004 576 D CA 0.652 54.658 54.000 0.008 0.000 0.880 576 D CB -0.097 40.705 40.800 0.003 0.000 0.911 576 D HN 0.168 nan 8.370 nan 0.000 0.528 577 M N -1.195 118.385 119.600 -0.033 0.000 2.571 577 M HA 0.128 4.608 4.480 -0.000 0.000 0.259 577 M C -0.814 175.228 176.300 -0.430 0.000 1.205 577 M CA 0.546 55.715 55.300 -0.219 0.000 1.138 577 M CB 0.700 33.186 32.600 -0.190 0.000 1.329 577 M HN -0.243 nan 8.290 nan 0.000 0.503 578 Y N -0.401 119.914 120.300 0.026 0.000 2.457 578 Y HA 0.548 5.097 4.550 -0.000 0.000 0.343 578 Y C -2.430 173.484 175.900 0.024 0.000 0.994 578 Y CA -2.830 55.288 58.100 0.030 0.000 1.031 578 Y CB 0.788 39.273 38.460 0.042 0.000 1.246 578 Y HN -0.036 nan 8.280 nan 0.000 0.449 579 P HA 0.212 nan 4.420 nan 0.000 0.274 579 P C -2.680 174.686 177.300 0.110 0.000 1.246 579 P CA -1.627 61.537 63.100 0.107 0.000 0.795 579 P CB 0.109 31.857 31.700 0.081 0.000 1.006 580 P HA 0.012 nan 4.420 nan 0.000 0.261 580 P C 1.031 178.375 177.300 0.074 0.000 1.173 580 P CA 1.729 64.868 63.100 0.064 0.000 0.760 580 P CB -0.235 31.494 31.700 0.047 0.000 0.783 581 G N 1.588 110.436 108.800 0.080 0.000 2.199 581 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 581 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 581 G C 0.130 175.105 174.900 0.125 0.000 0.982 581 G CA -0.003 45.161 45.100 0.106 0.000 0.632 581 G HN 0.621 nan 8.290 nan 0.000 0.529 582 E N 0.010 120.272 120.200 0.103 0.000 2.191 582 E HA 0.663 5.013 4.350 -0.000 0.000 0.274 582 E C -0.322 176.289 176.600 0.018 0.000 0.948 582 E CA -1.180 55.245 56.400 0.041 0.000 0.802 582 E CB 0.883 30.648 29.700 0.109 0.000 1.137 582 E HN 0.598 nan 8.360 nan 0.000 0.397 583 Y N 0.584 120.837 120.300 -0.079 0.000 2.615 583 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 583 Y C -1.267 174.554 175.900 -0.131 0.000 1.089 583 Y CA -1.361 56.594 58.100 -0.241 0.000 1.049 583 Y CB 1.336 39.846 38.460 0.084 0.000 1.296 583 Y HN 0.317 nan 8.280 nan 0.000 0.470 584 D N 0.641 121.057 120.400 0.027 0.000 2.419 584 D HA 0.674 5.314 4.640 -0.000 0.000 0.234 584 D C -1.642 174.843 176.300 0.309 0.000 1.014 584 D CA -0.414 53.690 54.000 0.172 0.000 0.919 584 D CB 2.156 43.089 40.800 0.222 0.000 1.366 584 D HN 0.738 nan 8.370 nan 0.000 0.490 585 L N 1.243 122.613 121.223 0.246 0.000 2.385 585 L HA 0.813 5.152 4.340 -0.000 0.000 0.273 585 L C -0.719 176.273 176.870 0.203 0.000 0.990 585 L CA -0.944 54.023 54.840 0.211 0.000 0.821 585 L CB 2.010 44.149 42.059 0.133 0.000 1.279 585 L HN 0.480 nan 8.230 nan 0.000 0.412 586 A N 1.931 124.887 122.820 0.226 0.000 2.343 586 A HA 0.884 5.204 4.320 -0.000 0.000 0.316 586 A C -0.266 177.423 177.584 0.174 0.000 1.104 586 A CA -0.363 51.791 52.037 0.195 0.000 0.768 586 A CB 1.609 20.724 19.000 0.191 0.000 1.213 586 A HN 0.729 nan 8.150 nan 0.000 0.456 587 G N -0.057 108.849 108.800 0.176 0.000 2.473 587 G HA2 0.668 4.628 3.960 -0.000 0.000 0.321 587 G HA3 0.668 4.628 3.960 -0.000 0.000 0.321 587 G C -1.513 173.441 174.900 0.090 0.000 1.200 587 G CA -0.491 44.680 45.100 0.118 0.000 0.963 587 G HN 0.917 nan 8.290 nan 0.000 0.483 588 F N 1.062 120.769 119.950 -0.405 0.000 2.574 588 F HA 0.747 5.274 4.527 -0.000 0.000 0.313 588 F C -0.418 175.225 175.800 -0.261 0.000 1.130 588 F CA -1.107 56.752 58.000 -0.235 0.000 0.936 588 F CB 1.975 40.860 39.000 -0.192 0.000 1.219 588 F HN 0.767 nan 8.300 nan 0.000 0.445 589 A N 4.872 127.266 122.820 -0.710 0.000 2.386 589 A HA 0.851 5.171 4.320 -0.000 0.000 0.311 589 A C -1.951 175.023 177.584 -1.017 0.000 1.068 589 A CA -0.719 50.951 52.037 -0.611 0.000 0.743 589 A CB 1.718 20.633 19.000 -0.143 0.000 1.258 589 A HN 0.634 nan 8.150 nan 0.000 0.429 590 V N 1.234 120.495 119.914 -1.089 0.000 2.604 590 V HA 0.815 4.935 4.120 -0.000 0.000 0.305 590 V C 0.667 176.265 176.094 -0.827 0.000 1.043 590 V CA 0.205 61.870 62.300 -1.059 0.000 0.888 590 V CB 1.804 32.782 31.823 -1.408 0.000 0.995 590 V HN 1.328 nan 8.190 nan 0.000 0.429 591 G N 2.149 110.616 108.800 -0.554 0.000 2.818 591 G HA2 0.931 4.891 3.960 -0.000 0.000 0.286 591 G HA3 0.931 4.891 3.960 -0.000 0.000 0.286 591 G C -1.228 173.440 174.900 -0.387 0.000 1.364 591 G CA -0.274 44.578 45.100 -0.413 0.000 0.938 591 G HN 1.198 nan 8.290 nan 0.000 0.490 592 A N -0.002 122.609 122.820 -0.349 0.000 2.594 592 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 592 A C -0.631 176.822 177.584 -0.218 0.000 1.071 592 A CA -0.474 51.280 52.037 -0.471 0.000 0.685 592 A CB 2.101 20.467 19.000 -1.056 0.000 1.285 592 A HN 1.888 nan 8.150 nan 0.000 0.405 593 M N -0.104 119.421 119.600 -0.125 0.000 2.773 593 M HA 0.696 5.176 4.480 -0.000 0.000 0.270 593 M C -1.268 175.102 176.300 0.116 0.000 1.238 593 M CA -0.533 54.838 55.300 0.119 0.000 0.832 593 M CB 0.558 33.183 32.600 0.043 0.000 1.672 593 M HN 0.568 nan 8.290 nan 0.000 0.480 594 E N 1.282 121.583 120.200 0.168 0.000 2.418 594 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 594 E C 1.015 177.649 176.600 0.057 0.000 1.070 594 E CA 0.377 56.846 56.400 0.116 0.000 0.931 594 E CB 0.764 30.522 29.700 0.097 0.000 0.954 594 E HN 0.674 nan 8.360 nan 0.000 0.439 595 R N 1.730 122.257 120.500 0.045 0.000 2.119 595 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 595 R C 0.998 177.319 176.300 0.035 0.000 1.146 595 R CA 2.305 58.421 56.100 0.027 0.000 0.962 595 R CB -0.106 30.209 30.300 0.025 0.000 0.863 595 R HN 0.663 nan 8.270 nan 0.000 0.442 596 D N -0.796 119.631 120.400 0.045 0.000 2.317 596 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 596 D C 1.201 177.553 176.300 0.087 0.000 0.966 596 D CA 0.779 54.817 54.000 0.062 0.000 0.876 596 D CB -0.233 40.592 40.800 0.041 0.000 0.927 596 D HN 0.361 nan 8.370 nan 0.000 0.519 597 Q N -0.343 119.494 119.800 0.062 0.000 2.444 597 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 597 Q C 0.540 176.562 176.000 0.036 0.000 0.948 597 Q CA 0.058 55.896 55.803 0.059 0.000 0.946 597 Q CB 0.221 28.985 28.738 0.044 0.000 1.027 597 Q HN 0.143 nan 8.270 nan 0.000 0.513 598 K N 1.226 121.630 120.400 0.007 0.000 2.355 598 K HA 0.164 4.484 4.320 -0.000 0.000 0.270 598 K C -0.753 175.704 176.600 -0.239 0.000 1.003 598 K CA 0.296 56.532 56.287 -0.084 0.000 0.957 598 K CB 0.362 32.815 32.500 -0.079 0.000 0.939 598 K HN 0.091 nan 8.250 nan 0.000 0.482 599 L N 4.229 125.318 121.223 -0.224 0.000 2.350 599 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 599 L C -2.155 174.609 176.870 -0.176 0.000 1.015 599 L CA -2.346 52.322 54.840 -0.286 0.000 0.821 599 L CB 2.185 44.179 42.059 -0.109 0.000 1.370 599 L HN 0.610 nan 8.230 nan 0.000 0.416 600 P HA 0.114 nan 4.420 nan 0.000 0.276 600 P C -1.144 175.986 177.300 -0.283 0.000 1.252 600 P CA -0.233 62.776 63.100 -0.150 0.000 0.802 600 P CB 0.611 32.293 31.700 -0.029 0.000 1.035 601 H N 1.735 120.816 119.070 0.018 0.000 2.482 601 H HA 0.203 4.759 4.556 -0.001 0.000 0.231 601 H C 1.425 176.762 175.328 0.014 0.000 1.612 601 H CA -0.316 55.739 56.048 0.013 0.000 1.279 601 H CB -0.092 29.675 29.762 0.010 0.000 1.562 601 H HN 0.298 nan 8.280 nan 0.000 0.553 602 L N 0.656 121.923 121.223 0.072 0.000 2.081 602 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 602 L C 1.809 178.713 176.870 0.057 0.000 1.080 602 L CA 1.506 56.378 54.840 0.053 0.000 0.754 602 L CB -0.043 42.032 42.059 0.027 0.000 0.893 602 L HN 0.419 nan 8.230 nan 0.000 0.433 603 E N -0.028 120.211 120.200 0.065 0.000 2.204 603 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 603 E C 1.986 178.616 176.600 0.048 0.000 0.990 603 E CA 0.954 57.385 56.400 0.051 0.000 0.821 603 E CB -0.280 29.450 29.700 0.049 0.000 0.750 603 E HN 0.436 nan 8.360 nan 0.000 0.477 604 R N 0.186 120.726 120.500 0.066 0.000 2.275 604 R HA 0.215 4.555 4.340 -0.000 0.000 0.199 604 R C 0.271 176.597 176.300 0.043 0.000 0.989 604 R CA 0.105 56.233 56.100 0.048 0.000 1.016 604 R CB -0.031 30.295 30.300 0.043 0.000 0.918 604 R HN 0.197 nan 8.270 nan 0.000 0.473 605 I N 0.923 121.522 120.570 0.048 0.000 2.395 605 I HA 0.064 4.234 4.170 -0.000 0.000 0.289 605 I C 0.354 176.487 176.117 0.028 0.000 1.023 605 I CA 0.273 61.596 61.300 0.039 0.000 1.350 605 I CB 1.584 39.608 38.000 0.040 0.000 1.409 605 I HN -0.131 nan 8.210 nan 0.000 0.507 606 T N 4.715 119.283 114.554 0.023 0.000 2.896 606 T HA 0.205 4.554 4.350 -0.000 0.000 0.297 606 T C -0.720 173.990 174.700 0.016 0.000 1.108 606 T CA -0.651 61.460 62.100 0.018 0.000 1.004 606 T CB 1.479 70.357 68.868 0.017 0.000 1.159 606 T HN 0.683 nan 8.240 nan 0.000 0.499 607 E N 0.771 120.979 120.200 0.013 0.000 2.452 607 E HA 0.341 4.691 4.350 -0.000 0.000 0.261 607 E C 1.187 177.795 176.600 0.013 0.000 0.987 607 E CA 1.465 57.872 56.400 0.012 0.000 0.926 607 E CB -0.244 29.463 29.700 0.010 0.000 0.934 607 E HN 0.976 nan 8.360 nan 0.000 0.452 608 G N 3.700 112.507 108.800 0.013 0.000 2.213 608 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 608 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 608 G C -0.078 174.831 174.900 0.015 0.000 0.991 608 G CA 0.069 45.177 45.100 0.014 0.000 0.629 608 G HN 0.664 nan 8.290 nan 0.000 0.517 609 D N 0.246 120.656 120.400 0.017 0.000 2.378 609 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 609 D C 0.782 177.093 176.300 0.019 0.000 1.180 609 D CA 0.205 54.217 54.000 0.019 0.000 0.895 609 D CB 1.464 42.277 40.800 0.021 0.000 1.192 609 D HN 0.188 nan 8.370 nan 0.000 0.438 610 V N 1.621 121.547 119.914 0.020 0.000 2.539 610 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 610 V C 0.187 176.291 176.094 0.016 0.000 1.045 610 V CA -0.748 61.565 62.300 0.022 0.000 0.945 610 V CB 1.936 33.774 31.823 0.025 0.000 0.993 610 V HN 0.208 nan 8.190 nan 0.000 0.464 611 V N 5.326 125.250 119.914 0.016 0.000 2.333 611 V HA 0.331 4.451 4.120 -0.000 0.000 0.274 611 V C -0.059 176.039 176.094 0.005 0.000 1.028 611 V CA -0.499 61.800 62.300 -0.003 0.000 0.851 611 V CB 1.470 33.286 31.823 -0.012 0.000 1.000 611 V HN 0.597 nan 8.190 nan 0.000 0.456 612 V N 4.347 124.250 119.914 -0.018 0.000 2.407 612 V HA 0.638 4.758 4.120 -0.000 0.000 0.278 612 V C 0.883 176.936 176.094 -0.069 0.000 1.037 612 V CA -0.215 62.077 62.300 -0.012 0.000 0.900 612 V CB 1.530 33.342 31.823 -0.019 0.000 0.983 612 V HN 0.918 nan 8.190 nan 0.000 0.459 613 G N 5.376 114.163 108.800 -0.022 0.000 2.343 613 G HA2 0.631 4.591 3.960 -0.000 0.000 0.319 613 G HA3 0.631 4.591 3.960 -0.000 0.000 0.319 613 G C -0.621 174.249 174.900 -0.050 0.000 1.126 613 G CA -0.531 44.510 45.100 -0.099 0.000 0.889 613 G HN 0.476 nan 8.290 nan 0.000 0.457 614 I N 1.973 122.445 120.570 -0.164 0.000 2.353 614 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 614 I C 1.028 177.135 176.117 -0.017 0.000 0.992 614 I CA -1.065 60.135 61.300 -0.166 0.000 1.268 614 I CB 1.139 38.917 38.000 -0.371 0.000 1.387 614 I HN 0.550 nan 8.210 nan 0.000 0.478 615 A N 5.380 128.253 122.820 0.089 0.000 2.546 615 A HA 0.277 4.597 4.320 -0.000 0.000 0.243 615 A C 0.823 178.600 177.584 0.322 0.000 1.063 615 A CA -0.007 52.191 52.037 0.269 0.000 0.757 615 A CB -0.120 19.045 19.000 0.275 0.000 0.991 615 A HN 0.872 nan 8.150 nan 0.000 0.503 616 S N 1.504 117.355 115.700 0.252 0.000 2.645 616 S HA 0.378 4.848 4.470 -0.000 0.000 0.266 616 S C 1.054 175.832 174.600 0.297 0.000 1.258 616 S CA 0.017 58.335 58.200 0.198 0.000 0.990 616 S CB 1.169 64.178 63.200 -0.318 0.000 0.967 616 S HN 1.513 nan 8.310 nan 0.000 0.556 617 S N -0.183 115.771 115.700 0.424 0.000 2.593 617 S HA 0.517 4.987 4.470 -0.000 0.000 0.217 617 S C 1.071 175.805 174.600 0.223 0.000 0.966 617 S CA 0.115 58.490 58.200 0.291 0.000 0.914 617 S CB -0.935 62.416 63.200 0.253 0.000 0.776 617 S HN 1.746 nan 8.310 nan 0.000 0.523 618 G N 1.056 109.985 108.800 0.216 0.000 2.295 618 G HA2 0.023 3.983 3.960 -0.000 0.000 0.155 618 G HA3 0.023 3.983 3.960 -0.000 0.000 0.155 618 G C 0.022 175.032 174.900 0.183 0.000 1.307 618 G CA -0.368 44.796 45.100 0.107 0.000 1.140 618 G HN 0.229 nan 8.290 nan 0.000 0.470 619 L N 0.961 122.226 121.223 0.071 0.000 2.265 619 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 619 L C 1.713 178.877 176.870 0.489 0.000 1.117 619 L CA 1.951 56.929 54.840 0.230 0.000 0.782 619 L CB -0.776 41.277 42.059 -0.010 0.000 0.914 619 L HN 0.738 nan 8.230 nan 0.000 0.441 620 H N -1.563 117.705 119.070 0.331 0.000 1.452 620 H HA -0.302 4.254 4.556 0.001 0.000 0.090 620 H C 0.819 176.379 175.328 0.387 0.000 0.836 620 H CA 0.785 57.009 56.048 0.294 0.000 1.901 620 H CB -1.165 28.757 29.762 0.266 0.000 2.257 620 H HN 0.262 nan 8.280 nan 0.000 0.961 621 S N 1.365 117.358 115.700 0.488 0.000 2.855 621 S HA 0.262 4.732 4.470 -0.000 0.000 0.249 621 S C -0.710 174.151 174.600 0.435 0.000 1.033 621 S CA -0.259 58.144 58.200 0.337 0.000 1.038 621 S CB 0.392 63.681 63.200 0.149 0.000 0.960 621 S HN 0.292 nan 8.310 nan 0.000 0.548 622 N N -0.086 118.948 118.700 0.557 0.000 2.229 622 N HA 0.595 5.335 4.740 -0.000 0.000 0.298 622 N C 0.410 176.157 175.510 0.394 0.000 1.114 622 N CA 0.030 53.326 53.050 0.411 0.000 0.776 622 N CB 1.834 40.459 38.487 0.231 0.000 1.501 622 N HN 0.096 nan 8.380 nan 0.000 0.474 623 G N -0.157 108.791 108.800 0.246 0.000 2.141 623 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 623 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 623 G C 0.282 175.282 174.900 0.168 0.000 0.984 623 G CA -0.164 44.995 45.100 0.097 0.000 0.660 623 G HN 0.506 nan 8.290 nan 0.000 0.525 624 F N 1.187 121.265 119.950 0.212 0.000 2.558 624 F HA 0.141 4.668 4.527 0.000 0.000 0.298 624 F C 2.595 178.492 175.800 0.161 0.000 1.119 624 F CA 1.538 59.658 58.000 0.200 0.000 1.451 624 F CB 0.087 39.178 39.000 0.153 0.000 1.091 624 F HN 0.320 nan 8.300 nan 0.000 0.563 625 S N 0.355 116.208 115.700 0.255 0.000 2.368 625 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 625 S C 2.134 176.819 174.600 0.142 0.000 1.030 625 S CA 1.179 59.481 58.200 0.171 0.000 0.999 625 S CB -0.455 62.816 63.200 0.117 0.000 0.844 625 S HN 0.299 nan 8.310 nan 0.000 0.459 626 L N 1.846 123.139 121.223 0.118 0.000 2.056 626 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 626 L C 2.352 179.324 176.870 0.171 0.000 1.078 626 L CA 1.597 56.507 54.840 0.116 0.000 0.749 626 L CB -0.905 41.193 42.059 0.064 0.000 0.901 626 L HN 0.234 nan 8.230 nan 0.000 0.433 627 V N 0.187 120.218 119.914 0.196 0.000 2.231 627 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 627 V C 2.713 178.931 176.094 0.206 0.000 1.054 627 V CA 2.453 64.847 62.300 0.158 0.000 1.015 627 V CB -0.747 31.061 31.823 -0.026 0.000 0.638 627 V HN 0.468 nan 8.190 nan 0.000 0.444 628 R N -0.134 120.519 120.500 0.256 0.000 2.120 628 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 628 R C 2.374 178.785 176.300 0.185 0.000 1.123 628 R CA 1.304 57.573 56.100 0.283 0.000 0.975 628 R CB -0.328 30.142 30.300 0.284 0.000 0.866 628 R HN 0.529 nan 8.270 nan 0.000 0.446 629 K N 0.376 120.860 120.400 0.141 0.000 2.057 629 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 629 K C 2.058 178.699 176.600 0.068 0.000 1.050 629 K CA 1.167 57.511 56.287 0.095 0.000 0.935 629 K CB -0.062 32.484 32.500 0.077 0.000 0.715 629 K HN 0.173 nan 8.250 nan 0.000 0.439 630 I N 0.671 121.281 120.570 0.068 0.000 2.202 630 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 630 I C 2.231 178.358 176.117 0.017 0.000 1.091 630 I CA 0.904 62.208 61.300 0.007 0.000 1.368 630 I CB -0.250 37.730 38.000 -0.034 0.000 1.058 630 I HN -0.099 nan 8.210 nan 0.000 0.410 631 V N 1.319 121.280 119.914 0.079 0.000 2.324 631 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 631 V C 2.746 178.823 176.094 -0.029 0.000 1.060 631 V CA 2.074 64.388 62.300 0.022 0.000 1.042 631 V CB -1.207 30.478 31.823 -0.230 0.000 0.650 631 V HN 0.528 nan 8.190 nan 0.000 0.450 632 A N -0.134 122.694 122.820 0.014 0.000 2.032 632 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 632 A C 2.114 179.712 177.584 0.023 0.000 1.165 632 A CA 2.003 54.060 52.037 0.033 0.000 0.645 632 A CB -0.337 18.704 19.000 0.068 0.000 0.807 632 A HN 0.666 nan 8.150 nan 0.000 0.453 633 K N 0.044 120.454 120.400 0.016 0.000 2.358 633 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 633 K C 0.548 177.149 176.600 0.003 0.000 1.030 633 K CA 0.448 56.741 56.287 0.010 0.000 1.097 633 K CB 0.439 32.942 32.500 0.006 0.000 0.862 633 K HN 0.521 nan 8.250 nan 0.000 0.534 634 S N 0.462 116.167 115.700 0.009 0.000 2.681 634 S HA 0.076 4.546 4.470 -0.000 0.000 0.270 634 S C 1.211 175.843 174.600 0.053 0.000 1.209 634 S CA -0.422 57.794 58.200 0.026 0.000 0.988 634 S CB 1.495 64.754 63.200 0.099 0.000 1.006 634 S HN 0.162 nan 8.310 nan 0.000 0.558 635 S N 0.120 115.865 115.700 0.076 0.000 2.603 635 S HA 0.233 4.703 4.470 -0.000 0.000 0.220 635 S C 0.346 174.993 174.600 0.078 0.000 0.967 635 S CA -0.327 57.914 58.200 0.068 0.000 0.920 635 S CB -0.866 62.372 63.200 0.062 0.000 0.773 635 S HN 0.596 nan 8.310 nan 0.000 0.529 636 L N 1.298 122.594 121.223 0.121 0.000 2.334 636 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 636 L C -0.162 176.690 176.870 -0.030 0.000 1.014 636 L CA -0.881 53.989 54.840 0.050 0.000 0.815 636 L CB 1.647 43.725 42.059 0.032 0.000 1.268 636 L HN 0.090 nan 8.230 nan 0.000 0.428 637 Q N 0.240 119.997 119.800 -0.071 0.000 2.195 637 Q HA 0.260 4.600 4.340 -0.000 0.000 0.250 637 Q C 0.171 176.080 176.000 -0.153 0.000 0.988 637 Q CA -0.095 55.639 55.803 -0.114 0.000 0.911 637 Q CB 1.139 29.866 28.738 -0.018 0.000 1.258 637 Q HN 0.373 nan 8.270 nan 0.000 0.475 638 Y N -0.270 120.032 120.300 0.003 0.000 2.256 638 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 638 Y C 2.109 177.985 175.900 -0.039 0.000 1.155 638 Y CA 1.558 59.645 58.100 -0.022 0.000 1.203 638 Y CB 0.013 38.471 38.460 -0.004 0.000 0.980 638 Y HN 0.673 nan 8.280 nan 0.000 0.530 639 S N -1.461 114.303 115.700 0.108 0.000 2.522 639 S HA 0.010 4.480 4.470 -0.000 0.000 0.227 639 S C 0.906 175.508 174.600 0.004 0.000 0.986 639 S CA -0.094 58.136 58.200 0.050 0.000 0.929 639 S CB -0.362 62.867 63.200 0.048 0.000 0.769 639 S HN 0.104 nan 8.310 nan 0.000 0.529 640 S N 3.968 119.655 115.700 -0.021 0.000 2.573 640 S HA 0.273 4.743 4.470 -0.000 0.000 0.277 640 S C -2.413 172.146 174.600 -0.068 0.000 1.346 640 S CA -0.731 57.441 58.200 -0.046 0.000 1.034 640 S CB 0.078 63.239 63.200 -0.065 0.000 0.879 640 S HN 0.258 nan 8.310 nan 0.000 0.528 641 P HA 0.068 nan 4.420 nan 0.000 0.265 641 P C -0.789 176.430 177.300 -0.136 0.000 1.187 641 P CA 0.058 63.111 63.100 -0.078 0.000 0.766 641 P CB 0.227 31.892 31.700 -0.059 0.000 0.820 642 A N 5.755 128.483 122.820 -0.152 0.000 2.483 642 A HA 0.330 4.650 4.320 -0.000 0.000 0.238 642 A C -1.785 175.657 177.584 -0.237 0.000 1.070 642 A CA -0.860 51.036 52.037 -0.235 0.000 0.770 642 A CB -1.268 17.620 19.000 -0.187 0.000 1.008 642 A HN 0.431 nan 8.150 nan 0.000 0.497 643 P HA 0.019 nan 4.420 nan 0.000 0.270 643 P C -0.588 176.639 177.300 -0.121 0.000 1.227 643 P CA -0.292 62.659 63.100 -0.249 0.000 0.788 643 P CB 0.234 31.697 31.700 -0.395 0.000 0.926 644 D N 0.541 120.912 120.400 -0.048 0.000 2.662 644 D HA 0.086 4.726 4.640 -0.000 0.000 0.233 644 D C 1.495 177.780 176.300 -0.025 0.000 1.129 644 D CA 2.088 56.074 54.000 -0.024 0.000 0.851 644 D CB -0.417 40.385 40.800 0.003 0.000 1.152 644 D HN 0.735 nan 8.370 nan 0.000 0.507 645 G N 2.111 110.895 108.800 -0.026 0.000 2.160 645 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 645 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 645 G C 0.604 175.486 174.900 -0.030 0.000 1.022 645 G CA 0.041 45.131 45.100 -0.017 0.000 0.741 645 G HN 0.633 nan 8.290 nan 0.000 0.508 646 C N 0.324 119.590 119.300 -0.056 0.000 3.098 646 C HA 0.711 5.171 4.460 -0.000 0.000 0.265 646 C C 1.454 176.404 174.990 -0.066 0.000 1.572 646 C CA 0.171 59.144 59.018 -0.075 0.000 1.788 646 C CB -0.709 26.949 27.740 -0.136 0.000 2.982 646 C HN 2.175 nan 8.230 nan 0.000 0.532 647 G N 1.369 110.143 108.800 -0.044 0.000 2.707 647 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 647 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 647 G C -1.177 173.700 174.900 -0.038 0.000 1.315 647 G CA -0.717 44.363 45.100 -0.033 0.000 0.832 647 G HN 0.206 nan 8.290 nan 0.000 0.573 648 D N 2.136 122.519 120.400 -0.028 0.000 2.631 648 D HA 0.397 5.037 4.640 -0.000 0.000 0.227 648 D C 0.982 177.264 176.300 -0.029 0.000 1.146 648 D CA 0.629 54.612 54.000 -0.027 0.000 1.009 648 D CB 0.184 40.974 40.800 -0.018 0.000 1.057 648 D HN 0.755 nan 8.370 nan 0.000 0.509 649 Q N -1.699 118.077 119.800 -0.041 0.000 2.648 649 Q HA 0.499 4.839 4.340 -0.000 0.000 0.300 649 Q C -0.357 175.611 176.000 -0.053 0.000 0.954 649 Q CA -1.071 54.708 55.803 -0.040 0.000 0.757 649 Q CB 0.816 29.531 28.738 -0.038 0.000 1.482 649 Q HN 0.084 nan 8.270 nan 0.000 0.437 650 T N -1.411 113.117 114.554 -0.044 0.000 2.788 650 T HA 0.203 4.553 4.350 -0.000 0.000 0.287 650 T C 0.997 175.651 174.700 -0.078 0.000 1.007 650 T CA -0.509 61.561 62.100 -0.051 0.000 1.005 650 T CB 0.622 69.480 68.868 -0.017 0.000 1.012 650 T HN 0.594 nan 8.240 nan 0.000 0.530 651 L N 1.830 122.987 121.223 -0.109 0.000 2.042 651 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 651 L C 2.591 179.456 176.870 -0.008 0.000 1.076 651 L CA 2.561 57.303 54.840 -0.165 0.000 0.749 651 L CB -1.460 40.433 42.059 -0.277 0.000 0.893 651 L HN 0.976 nan 8.230 nan 0.000 0.432 652 G N -1.038 107.829 108.800 0.111 0.000 2.446 652 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 652 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 652 G C 1.292 176.217 174.900 0.041 0.000 1.168 652 G CA 0.934 46.125 45.100 0.152 0.000 0.771 652 G HN 0.446 nan 8.290 nan 0.000 0.551 653 D N 0.165 120.566 120.400 0.003 0.000 2.097 653 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 653 D C 2.427 178.720 176.300 -0.011 0.000 0.989 653 D CA 0.869 54.860 54.000 -0.014 0.000 0.827 653 D CB -0.464 40.322 40.800 -0.024 0.000 0.966 653 D HN 0.266 nan 8.370 nan 0.000 0.456 654 L N 0.847 122.051 121.223 -0.033 0.000 1.989 654 L HA -0.162 4.177 4.340 -0.000 0.000 0.211 654 L C 2.235 179.100 176.870 -0.009 0.000 1.071 654 L CA 1.545 56.355 54.840 -0.050 0.000 0.749 654 L CB -0.621 41.364 42.059 -0.124 0.000 0.890 654 L HN 0.005 nan 8.230 nan 0.000 0.431 655 L N -1.054 120.189 121.223 0.033 0.000 2.191 655 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 655 L C 2.293 179.307 176.870 0.240 0.000 1.103 655 L CA 0.947 55.882 54.840 0.158 0.000 0.769 655 L CB -0.482 41.730 42.059 0.254 0.000 0.908 655 L HN 0.329 nan 8.230 nan 0.000 0.438 656 L N -0.883 120.403 121.223 0.106 0.000 2.591 656 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 656 L C 0.688 177.580 176.870 0.037 0.000 1.133 656 L CA -0.254 54.610 54.840 0.039 0.000 0.880 656 L CB -0.414 41.626 42.059 -0.032 0.000 1.033 656 L HN 0.099 nan 8.230 nan 0.000 0.450 657 T N 3.290 117.880 114.554 0.060 0.000 2.709 657 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 657 T C -2.144 172.597 174.700 0.068 0.000 1.008 657 T CA -0.656 61.476 62.100 0.054 0.000 1.194 657 T CB -0.129 68.777 68.868 0.063 0.000 0.986 657 T HN 0.074 nan 8.240 nan 0.000 0.508 658 P HA 0.092 nan 4.420 nan 0.000 0.271 658 P C -0.047 177.231 177.300 -0.038 0.000 1.218 658 P CA -0.421 62.668 63.100 -0.018 0.000 0.780 658 P CB 0.276 31.943 31.700 -0.055 0.000 0.901 659 T N 3.627 118.107 114.554 -0.124 0.000 2.905 659 T HA 0.002 4.352 4.350 -0.000 0.000 0.299 659 T C 0.866 175.283 174.700 -0.471 0.000 1.024 659 T CA 0.112 61.937 62.100 -0.457 0.000 1.151 659 T CB -0.182 68.458 68.868 -0.380 0.000 0.987 659 T HN 0.265 nan 8.240 nan 0.000 0.535 660 R N 2.401 122.526 120.500 -0.625 0.000 2.570 660 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 660 R C 0.129 176.022 176.300 -0.679 0.000 1.039 660 R CA -0.086 55.721 56.100 -0.489 0.000 1.065 660 R CB 0.243 30.308 30.300 -0.390 0.000 0.964 660 R HN 0.583 nan 8.270 nan 0.000 0.428 661 I N 3.828 124.134 120.570 -0.441 0.000 2.352 661 I HA 0.020 4.190 4.170 -0.000 0.000 0.290 661 I C 0.152 176.097 176.117 -0.288 0.000 1.036 661 I CA -0.026 61.066 61.300 -0.347 0.000 1.336 661 I CB 0.614 38.501 38.000 -0.188 0.000 1.407 661 I HN 0.619 nan 8.210 nan 0.000 0.497 662 Y N 2.772 123.059 120.300 -0.022 0.000 2.449 662 Y HA -0.047 4.504 4.550 0.001 0.000 0.254 662 Y C 2.453 178.324 175.900 -0.048 0.000 1.140 662 Y CA 0.086 58.194 58.100 0.014 0.000 1.272 662 Y CB -0.231 38.292 38.460 0.104 0.000 1.114 662 Y HN 0.686 nan 8.280 nan 0.000 0.525 663 S N -0.913 114.813 115.700 0.042 0.000 2.382 663 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 663 S C 1.838 176.445 174.600 0.011 0.000 1.027 663 S CA 1.878 60.062 58.200 -0.026 0.000 0.991 663 S CB -0.583 62.582 63.200 -0.058 0.000 0.823 663 S HN 0.581 nan 8.310 nan 0.000 0.469 664 H N 1.836 120.889 119.070 -0.028 0.000 2.415 664 H HA 0.160 4.716 4.556 -0.000 0.000 0.297 664 H C 2.272 177.602 175.328 0.003 0.000 1.048 664 H CA 1.708 57.748 56.048 -0.013 0.000 1.365 664 H CB -0.254 29.506 29.762 -0.003 0.000 1.421 664 H HN 0.575 nan 8.280 nan 0.000 0.533 665 S N -0.334 115.360 115.700 -0.011 0.000 2.414 665 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 665 S C 1.919 176.427 174.600 -0.154 0.000 1.022 665 S CA 0.930 59.116 58.200 -0.024 0.000 0.958 665 S CB -0.194 63.084 63.200 0.130 0.000 0.797 665 S HN 0.412 nan 8.310 nan 0.000 0.493 666 L N 0.125 121.291 121.223 -0.095 0.000 2.513 666 L HA 0.300 4.640 4.340 -0.000 0.000 0.222 666 L C 2.224 178.972 176.870 -0.203 0.000 1.096 666 L CA 0.090 54.853 54.840 -0.128 0.000 0.857 666 L CB -0.386 41.675 42.059 0.003 0.000 1.026 666 L HN 0.258 nan 8.230 nan 0.000 0.469 667 L N 1.768 122.863 121.223 -0.213 0.000 2.013 667 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 667 L C -0.496 176.253 176.870 -0.203 0.000 1.073 667 L CA 2.353 57.074 54.840 -0.197 0.000 0.753 667 L CB -1.281 40.686 42.059 -0.153 0.000 0.890 667 L HN 0.103 nan 8.230 nan 0.000 0.432 668 P HA -0.115 nan 4.420 nan 0.000 0.220 668 P C 1.983 179.170 177.300 -0.187 0.000 1.148 668 P CA 1.209 64.165 63.100 -0.239 0.000 0.803 668 P CB -0.038 31.471 31.700 -0.317 0.000 0.782 669 V N -0.135 119.638 119.914 -0.235 0.000 2.307 669 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 669 V C 2.492 178.559 176.094 -0.046 0.000 1.045 669 V CA 1.567 63.803 62.300 -0.107 0.000 1.024 669 V CB -1.344 30.423 31.823 -0.093 0.000 0.651 669 V HN 0.057 nan 8.190 nan 0.000 0.449 670 L N -0.430 120.754 121.223 -0.065 0.000 2.079 670 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 670 L C 2.723 179.570 176.870 -0.040 0.000 1.081 670 L CA 1.382 56.198 54.840 -0.040 0.000 0.752 670 L CB -0.729 41.275 42.059 -0.093 0.000 0.896 670 L HN 0.271 nan 8.230 nan 0.000 0.433 671 R N 0.233 120.697 120.500 -0.061 0.000 2.280 671 R HA -0.052 4.288 4.340 -0.000 0.000 0.207 671 R C 2.477 178.744 176.300 -0.055 0.000 1.043 671 R CA 1.178 57.248 56.100 -0.051 0.000 1.006 671 R CB -0.510 29.757 30.300 -0.054 0.000 0.885 671 R HN 0.522 nan 8.270 nan 0.000 0.467 672 S N -0.267 115.407 115.700 -0.043 0.000 2.419 672 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 672 S C 1.599 176.061 174.600 -0.229 0.000 1.019 672 S CA 1.305 59.483 58.200 -0.037 0.000 0.982 672 S CB -0.260 62.998 63.200 0.096 0.000 0.789 672 S HN 0.488 nan 8.310 nan 0.000 0.490 673 G N 0.528 109.196 108.800 -0.220 0.000 2.157 673 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 673 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 673 G C 0.361 174.988 174.900 -0.456 0.000 0.979 673 G CA 0.439 45.339 45.100 -0.334 0.000 0.650 673 G HN 0.671 nan 8.290 nan 0.000 0.529 674 H N -0.898 118.166 119.070 -0.010 0.000 2.672 674 H HA 0.359 4.914 4.556 -0.001 0.000 0.277 674 H C 0.571 175.908 175.328 0.015 0.000 1.074 674 H CA 0.293 56.335 56.048 -0.009 0.000 1.173 674 H CB 0.845 30.603 29.762 -0.006 0.000 1.558 674 H HN 0.279 nan 8.280 nan 0.000 0.539 675 V N 2.201 122.176 119.914 0.101 0.000 2.364 675 V HA 0.075 4.195 4.120 -0.000 0.000 0.272 675 V C 1.093 177.278 176.094 0.153 0.000 1.036 675 V CA -0.213 62.157 62.300 0.116 0.000 0.880 675 V CB 1.833 33.726 31.823 0.117 0.000 0.991 675 V HN 0.204 nan 8.190 nan 0.000 0.460 676 K N 3.202 123.685 120.400 0.139 0.000 2.167 676 K HA 0.395 4.715 4.320 -0.000 0.000 0.203 676 K C 0.600 177.302 176.600 0.169 0.000 1.052 676 K CA 1.097 57.491 56.287 0.177 0.000 0.956 676 K CB 0.340 32.907 32.500 0.110 0.000 0.735 676 K HN 0.793 nan 8.250 nan 0.000 0.451 677 A N 0.419 123.314 122.820 0.125 0.000 2.608 677 A HA 0.599 4.919 4.320 -0.000 0.000 0.292 677 A C -2.102 175.570 177.584 0.146 0.000 1.066 677 A CA -0.719 51.382 52.037 0.108 0.000 0.676 677 A CB 0.898 19.936 19.000 0.063 0.000 1.277 677 A HN 0.110 nan 8.150 nan 0.000 0.413 678 F N 0.920 120.864 119.950 -0.009 0.000 2.561 678 F HA 0.722 5.250 4.527 0.003 0.000 0.313 678 F C -0.109 175.692 175.800 0.002 0.000 1.126 678 F CA -0.011 57.980 58.000 -0.014 0.000 0.918 678 F CB 1.930 40.918 39.000 -0.021 0.000 1.199 678 F HN 1.027 nan 8.300 nan 0.000 0.444 679 A N 5.152 127.805 122.820 -0.278 0.000 2.343 679 A HA 0.349 4.669 4.320 -0.000 0.000 0.308 679 A C -1.592 175.867 177.584 -0.208 0.000 1.092 679 A CA -0.528 51.450 52.037 -0.099 0.000 0.751 679 A CB 0.522 19.464 19.000 -0.096 0.000 1.203 679 A HN 0.939 nan 8.150 nan 0.000 0.452 680 H N 3.986 123.073 119.070 0.028 0.000 2.646 680 H HA 0.330 4.886 4.556 0.000 0.000 0.325 680 H C -0.757 174.613 175.328 0.070 0.000 1.075 680 H CA -0.570 55.554 56.048 0.127 0.000 1.421 680 H CB 0.541 30.495 29.762 0.319 0.000 1.461 680 H HN 0.422 nan 8.280 nan 0.000 0.525 681 I N 6.944 127.443 120.570 -0.118 0.000 2.291 681 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 681 I C 1.114 177.103 176.117 -0.214 0.000 1.064 681 I CA 0.081 61.292 61.300 -0.148 0.000 1.269 681 I CB 0.229 38.165 38.000 -0.106 0.000 1.418 681 I HN 0.732 nan 8.210 nan 0.000 0.485 682 T N 2.428 116.875 114.554 -0.178 0.000 2.101 682 T HA 0.460 4.810 4.350 -0.000 0.000 0.186 682 T C 0.666 175.356 174.700 -0.017 0.000 0.743 682 T CA -0.365 61.664 62.100 -0.118 0.000 1.232 682 T CB -0.049 68.728 68.868 -0.151 0.000 2.686 682 T HN 0.481 nan 8.240 nan 0.000 0.449 683 G N -0.430 108.376 108.800 0.009 0.000 2.340 683 G HA2 0.416 4.376 3.960 -0.000 0.000 0.245 683 G HA3 0.416 4.376 3.960 -0.000 0.000 0.245 683 G C 1.140 176.035 174.900 -0.008 0.000 1.294 683 G CA 0.146 45.257 45.100 0.019 0.000 0.896 683 G HN 1.966 nan 8.290 nan 0.000 0.522 684 G N 0.920 109.704 108.800 -0.026 0.000 2.175 684 G HA2 0.174 4.134 3.960 -0.000 0.000 0.244 684 G HA3 0.174 4.134 3.960 -0.000 0.000 0.244 684 G C 1.436 176.307 174.900 -0.048 0.000 0.982 684 G CA 0.662 45.739 45.100 -0.039 0.000 0.641 684 G HN 2.695 nan 8.290 nan 0.000 0.527 685 G N -0.400 108.373 108.800 -0.046 0.000 2.578 685 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.275 685 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.275 685 G C 1.112 175.976 174.900 -0.060 0.000 1.271 685 G CA 0.559 45.629 45.100 -0.050 0.000 0.941 685 G HN 1.205 nan 8.290 nan 0.000 0.564 686 L N 0.094 121.276 121.223 -0.067 0.000 2.083 686 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 686 L C 3.048 179.887 176.870 -0.051 0.000 1.083 686 L CA 1.558 56.352 54.840 -0.077 0.000 0.752 686 L CB -0.561 41.453 42.059 -0.074 0.000 0.899 686 L HN 0.497 nan 8.230 nan 0.000 0.433 687 L N -0.343 120.858 121.223 -0.037 0.000 2.093 687 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 687 L C 2.547 179.401 176.870 -0.026 0.000 1.085 687 L CA 1.377 56.202 54.840 -0.027 0.000 0.755 687 L CB -0.427 41.619 42.059 -0.023 0.000 0.904 687 L HN 0.324 nan 8.230 nan 0.000 0.435 688 E N -0.136 120.046 120.200 -0.029 0.000 2.216 688 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 688 E C 1.844 178.432 176.600 -0.020 0.000 0.973 688 E CA 0.634 57.021 56.400 -0.022 0.000 0.851 688 E CB 0.056 29.744 29.700 -0.020 0.000 0.804 688 E HN 0.292 nan 8.360 nan 0.000 0.477 689 N N 0.432 119.114 118.700 -0.030 0.000 2.333 689 N HA 0.017 4.757 4.740 -0.000 0.000 0.178 689 N C 1.852 177.344 175.510 -0.031 0.000 1.018 689 N CA 1.085 54.119 53.050 -0.028 0.000 0.882 689 N CB 0.121 38.583 38.487 -0.043 0.000 0.984 689 N HN 0.294 nan 8.380 nan 0.000 0.434 690 I N 1.629 122.173 120.570 -0.044 0.000 2.252 690 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 690 I C -0.773 175.329 176.117 -0.024 0.000 1.102 690 I CA 0.936 62.209 61.300 -0.045 0.000 1.385 690 I CB -1.366 36.599 38.000 -0.058 0.000 1.064 690 I HN -0.021 nan 8.210 nan 0.000 0.414 691 P HA -0.169 nan 4.420 nan 0.000 0.218 691 P C 1.388 178.686 177.300 -0.002 0.000 1.146 691 P CA 1.390 64.485 63.100 -0.008 0.000 0.813 691 P CB -0.094 31.602 31.700 -0.006 0.000 0.778 692 R N -0.569 119.931 120.500 -0.000 0.000 2.189 692 R HA -0.046 4.293 4.340 -0.000 0.000 0.223 692 R C 1.564 177.870 176.300 0.011 0.000 1.092 692 R CA 1.195 57.300 56.100 0.008 0.000 0.989 692 R CB -0.494 29.815 30.300 0.015 0.000 0.876 692 R HN 0.227 nan 8.270 nan 0.000 0.457 693 V N -2.683 117.236 119.914 0.008 0.000 3.427 693 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 693 V C 0.138 176.239 176.094 0.012 0.000 1.412 693 V CA -0.287 62.021 62.300 0.013 0.000 1.086 693 V CB -0.089 31.747 31.823 0.022 0.000 0.964 693 V HN -0.059 nan 8.190 nan 0.000 0.439 694 L N 1.553 122.780 121.223 0.007 0.000 2.334 694 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 694 L C -2.313 174.564 176.870 0.011 0.000 1.036 694 L CA -1.988 52.857 54.840 0.009 0.000 0.807 694 L CB 1.478 43.539 42.059 0.004 0.000 1.231 694 L HN 0.015 nan 8.230 nan 0.000 0.438 695 P HA -0.006 nan 4.420 nan 0.000 0.268 695 P C 0.334 177.639 177.300 0.009 0.000 1.205 695 P CA -0.153 62.955 63.100 0.013 0.000 0.771 695 P CB 0.723 32.432 31.700 0.016 0.000 0.858 696 E N 3.438 123.643 120.200 0.008 0.000 2.164 696 E HA -0.293 4.057 4.350 -0.000 0.000 0.206 696 E C 0.901 177.505 176.600 0.006 0.000 1.032 696 E CA 2.063 58.467 56.400 0.006 0.000 0.832 696 E CB -0.353 29.350 29.700 0.006 0.000 0.742 696 E HN 0.380 nan 8.360 nan 0.000 0.460 697 K N -0.616 119.788 120.400 0.007 0.000 2.487 697 K HA 0.139 4.459 4.320 -0.000 0.000 0.192 697 K C 0.012 176.615 176.600 0.006 0.000 1.027 697 K CA 0.015 56.305 56.287 0.006 0.000 1.054 697 K CB 0.212 32.717 32.500 0.007 0.000 0.824 697 K HN 0.176 nan 8.250 nan 0.000 0.510 698 L N -0.174 121.053 121.223 0.007 0.000 2.331 698 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 698 L C 0.569 177.441 176.870 0.005 0.000 1.022 698 L CA -0.905 53.939 54.840 0.007 0.000 0.812 698 L CB 1.760 43.825 42.059 0.009 0.000 1.257 698 L HN -0.019 nan 8.230 nan 0.000 0.435 699 G N 0.821 109.624 108.800 0.005 0.000 3.209 699 G HA2 0.712 4.672 3.960 -0.000 0.000 0.236 699 G HA3 0.712 4.672 3.960 -0.000 0.000 0.236 699 G C -1.545 173.358 174.900 0.004 0.000 1.329 699 G CA -0.484 44.618 45.100 0.003 0.000 1.015 699 G HN 0.304 nan 8.290 nan 0.000 0.571 700 V N 0.194 120.111 119.914 0.004 0.000 2.808 700 V HA 0.454 4.574 4.120 -0.000 0.000 0.308 700 V C -1.589 174.514 176.094 0.014 0.000 1.099 700 V CA -0.712 61.592 62.300 0.006 0.000 0.920 700 V CB 2.304 34.125 31.823 -0.003 0.000 1.014 700 V HN 0.659 nan 8.190 nan 0.000 0.425 701 D N 4.388 124.801 120.400 0.022 0.000 2.414 701 D HA 0.596 5.236 4.640 -0.000 0.000 0.232 701 D C -0.627 175.703 176.300 0.049 0.000 1.070 701 D CA 0.047 54.064 54.000 0.029 0.000 0.839 701 D CB 1.493 42.306 40.800 0.022 0.000 1.079 701 D HN 0.290 nan 8.370 nan 0.000 0.521 702 L N 1.573 122.839 121.223 0.072 0.000 2.330 702 L HA 0.520 4.859 4.340 -0.000 0.000 0.271 702 L C -0.203 176.746 176.870 0.132 0.000 1.013 702 L CA -0.905 54.020 54.840 0.142 0.000 0.816 702 L CB 1.839 44.017 42.059 0.198 0.000 1.287 702 L HN 0.180 nan 8.230 nan 0.000 0.435 703 D N 0.793 121.285 120.400 0.153 0.000 2.620 703 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 703 D C 0.344 176.501 176.300 -0.240 0.000 1.207 703 D CA -0.449 53.539 54.000 -0.019 0.000 0.884 703 D CB 2.261 43.044 40.800 -0.028 0.000 1.262 703 D HN 0.558 nan 8.370 nan 0.000 0.552 704 A N 3.761 126.245 122.820 -0.560 0.000 2.172 704 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 704 A C 1.650 178.572 177.584 -1.103 0.000 1.154 704 A CA 0.924 52.116 52.037 -1.408 0.000 0.701 704 A CB -0.190 18.235 19.000 -0.958 0.000 0.789 704 A HN 0.628 nan 8.150 nan 0.000 0.465 705 Q N -0.301 119.154 119.800 -0.576 0.000 2.436 705 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 705 Q C 1.775 177.556 176.000 -0.365 0.000 0.965 705 Q CA 1.596 57.154 55.803 -0.408 0.000 0.910 705 Q CB -0.437 28.157 28.738 -0.241 0.000 0.980 705 Q HN 0.867 nan 8.270 nan 0.000 0.491 706 T N -3.160 111.190 114.554 -0.341 0.000 3.081 706 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 706 T C 0.303 174.803 174.700 -0.334 0.000 1.100 706 T CA -0.366 61.627 62.100 -0.177 0.000 1.038 706 T CB -0.218 68.674 68.868 0.040 0.000 0.962 706 T HN 0.349 nan 8.240 nan 0.000 0.516 707 W N 0.206 121.104 121.300 -0.670 0.000 2.975 707 W HA 0.707 5.363 4.660 -0.007 0.000 0.342 707 W C -0.682 175.248 176.519 -0.981 0.000 1.168 707 W CA -1.828 54.702 57.345 -1.359 0.000 1.141 707 W CB 1.167 30.058 29.460 -0.949 0.000 1.445 707 W HN -0.247 nan 8.180 nan 0.000 0.560 708 R N 2.567 122.559 120.500 -0.846 0.000 2.265 708 R HA 0.389 4.729 4.340 -0.000 0.000 0.314 708 R C -0.859 175.472 176.300 0.052 0.000 1.053 708 R CA -0.529 55.429 56.100 -0.236 0.000 0.931 708 R CB 0.409 30.739 30.300 0.050 0.000 1.024 708 R HN 0.765 nan 8.270 nan 0.000 0.457 709 I N 7.617 128.183 120.570 -0.005 0.000 2.297 709 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 709 I C -1.849 174.399 176.117 0.219 0.000 1.033 709 I CA -2.267 59.121 61.300 0.147 0.000 1.253 709 I CB 1.435 39.443 38.000 0.012 0.000 1.396 709 I HN 0.368 nan 8.210 nan 0.000 0.476 710 P HA 0.050 nan 4.420 nan 0.000 0.265 710 P C 0.306 177.694 177.300 0.147 0.000 1.187 710 P CA -0.124 63.112 63.100 0.228 0.000 0.766 710 P CB 0.605 32.442 31.700 0.228 0.000 0.820 711 R N 1.805 122.335 120.500 0.050 0.000 2.189 711 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 711 R C 1.953 178.246 176.300 -0.012 0.000 1.092 711 R CA 0.579 56.697 56.100 0.030 0.000 0.989 711 R CB -1.157 29.152 30.300 0.016 0.000 0.876 711 R HN 0.304 nan 8.270 nan 0.000 0.457 712 V N 0.175 120.000 119.914 -0.148 0.000 2.380 712 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 712 V C 1.402 177.333 176.094 -0.272 0.000 1.063 712 V CA 1.805 63.949 62.300 -0.260 0.000 1.055 712 V CB -0.302 31.247 31.823 -0.456 0.000 0.657 712 V HN 0.210 nan 8.190 nan 0.000 0.455 713 F N 0.967 120.873 119.950 -0.073 0.000 2.186 713 F HA -0.090 4.439 4.527 0.004 0.000 0.299 713 F C 2.707 178.466 175.800 -0.068 0.000 1.090 713 F CA 1.650 59.568 58.000 -0.137 0.000 1.307 713 F CB -1.165 37.774 39.000 -0.101 0.000 1.019 713 F HN 0.157 nan 8.300 nan 0.000 0.489 714 S N -0.726 115.055 115.700 0.134 0.000 2.356 714 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 714 S C 1.698 176.328 174.600 0.051 0.000 1.032 714 S CA 1.294 59.536 58.200 0.070 0.000 1.005 714 S CB -1.021 62.213 63.200 0.057 0.000 0.867 714 S HN 0.599 nan 8.310 nan 0.000 0.449 715 W N 2.458 123.705 121.300 -0.088 0.000 2.335 715 W HA -0.093 4.567 4.660 0.000 0.000 0.311 715 W C 1.755 178.209 176.519 -0.108 0.000 1.213 715 W CA 1.165 58.448 57.345 -0.103 0.000 1.274 715 W CB -0.562 28.828 29.460 -0.117 0.000 1.148 715 W HN 0.185 nan 8.180 nan 0.000 0.498 716 L N 0.236 121.431 121.223 -0.048 0.000 2.046 716 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 716 L C 2.897 179.652 176.870 -0.192 0.000 1.077 716 L CA 1.703 56.422 54.840 -0.201 0.000 0.747 716 L CB -1.179 40.796 42.059 -0.141 0.000 0.896 716 L HN 0.106 nan 8.230 nan 0.000 0.432 717 Q N 0.366 120.108 119.800 -0.096 0.000 2.050 717 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 717 Q C 2.139 178.021 176.000 -0.197 0.000 0.980 717 Q CA 1.925 57.687 55.803 -0.068 0.000 0.840 717 Q CB -0.058 28.672 28.738 -0.013 0.000 0.898 717 Q HN 0.567 nan 8.270 nan 0.000 0.424 718 Q N -0.227 119.409 119.800 -0.274 0.000 2.046 718 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 718 Q C 2.107 177.757 176.000 -0.584 0.000 0.975 718 Q CA 1.373 56.942 55.803 -0.390 0.000 0.836 718 Q CB 0.033 28.590 28.738 -0.300 0.000 0.896 718 Q HN 0.315 nan 8.270 nan 0.000 0.428 719 E N -0.378 119.443 120.200 -0.631 0.000 2.077 719 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 719 E C 1.834 178.212 176.600 -0.370 0.000 0.989 719 E CA 1.467 57.491 56.400 -0.627 0.000 0.800 719 E CB -0.268 28.829 29.700 -1.006 0.000 0.746 719 E HN 0.449 nan 8.360 nan 0.000 0.452 720 G N -0.561 108.075 108.800 -0.274 0.000 3.042 720 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.212 720 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.212 720 G C -0.422 174.515 174.900 0.061 0.000 1.166 720 G CA -0.166 44.898 45.100 -0.060 0.000 0.767 720 G HN 0.320 nan 8.290 nan 0.000 0.546 721 H N -1.009 118.009 119.070 -0.087 0.000 2.592 721 H HA -0.141 4.415 4.556 -0.001 0.000 0.323 721 H C 0.055 175.365 175.328 -0.030 0.000 1.117 721 H CA 0.205 56.219 56.048 -0.057 0.000 1.120 721 H CB -1.866 27.865 29.762 -0.051 0.000 1.561 721 H HN 0.272 nan 8.280 nan 0.000 0.409 722 L N 0.914 122.161 121.223 0.039 0.000 2.326 722 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 722 L C 1.026 177.921 176.870 0.042 0.000 1.092 722 L CA -0.375 54.497 54.840 0.054 0.000 0.810 722 L CB 1.195 43.307 42.059 0.088 0.000 1.153 722 L HN 0.490 nan 8.230 nan 0.000 0.439 723 S N 1.431 117.151 115.700 0.034 0.000 2.608 723 S HA 0.110 4.580 4.470 -0.000 0.000 0.261 723 S C 0.880 175.493 174.600 0.021 0.000 1.314 723 S CA -0.646 57.567 58.200 0.021 0.000 0.992 723 S CB 1.047 64.253 63.200 0.011 0.000 0.935 723 S HN 0.673 nan 8.310 nan 0.000 0.564 724 E N 0.706 120.912 120.200 0.010 0.000 2.058 724 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 724 E C 1.952 178.559 176.600 0.010 0.000 0.997 724 E CA 1.723 58.128 56.400 0.009 0.000 0.801 724 E CB -0.261 29.437 29.700 -0.003 0.000 0.746 724 E HN 0.922 nan 8.360 nan 0.000 0.450 725 E N 1.381 121.582 120.200 0.002 0.000 2.051 725 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 725 E C 2.061 178.650 176.600 -0.018 0.000 0.991 725 E CA 1.648 58.044 56.400 -0.007 0.000 0.799 725 E CB -0.028 29.666 29.700 -0.010 0.000 0.748 725 E HN 0.238 nan 8.360 nan 0.000 0.449 726 E N -0.498 119.693 120.200 -0.015 0.000 2.058 726 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 726 E C 1.991 178.559 176.600 -0.052 0.000 0.997 726 E CA 1.828 58.205 56.400 -0.038 0.000 0.801 726 E CB -0.062 29.629 29.700 -0.016 0.000 0.746 726 E HN 0.263 nan 8.360 nan 0.000 0.450 727 M N 0.506 120.127 119.600 0.035 0.000 2.073 727 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 727 M C 2.472 178.802 176.300 0.051 0.000 1.070 727 M CA 1.925 57.305 55.300 0.133 0.000 1.103 727 M CB -1.427 31.263 32.600 0.149 0.000 1.321 727 M HN 0.330 nan 8.290 nan 0.000 0.405 728 A N -0.885 121.944 122.820 0.016 0.000 1.969 728 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 728 A C 2.373 179.934 177.584 -0.038 0.000 1.169 728 A CA 1.435 53.472 52.037 0.001 0.000 0.635 728 A CB -0.597 18.410 19.000 0.013 0.000 0.810 728 A HN 0.474 nan 8.150 nan 0.000 0.445 729 R N -1.246 119.216 120.500 -0.064 0.000 2.240 729 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 729 R C 1.333 177.547 176.300 -0.144 0.000 1.011 729 R CA 1.507 57.556 56.100 -0.084 0.000 1.007 729 R CB 0.043 30.298 30.300 -0.076 0.000 0.911 729 R HN 0.551 nan 8.270 nan 0.000 0.468 730 T N -0.900 113.501 114.554 -0.255 0.000 3.056 730 T HA 0.200 4.549 4.350 -0.000 0.000 0.241 730 T C -0.158 174.276 174.700 -0.444 0.000 1.006 730 T CA 0.350 62.160 62.100 -0.483 0.000 1.115 730 T CB 0.196 68.510 68.868 -0.924 0.000 0.939 730 T HN -0.125 nan 8.240 nan 0.000 0.462 731 F N 2.604 122.553 119.950 -0.002 0.000 2.523 731 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 731 F C 1.226 176.943 175.800 -0.138 0.000 1.061 731 F CA -2.237 55.758 58.000 -0.010 0.000 0.967 731 F CB 0.837 39.858 39.000 0.035 0.000 1.218 731 F HN -0.003 nan 8.300 nan 0.000 0.480 732 N N -0.995 117.740 118.700 0.058 0.000 2.459 732 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 732 N C 0.619 175.924 175.510 -0.343 0.000 1.046 732 N CA 0.715 53.690 53.050 -0.125 0.000 0.904 732 N CB -0.507 37.931 38.487 -0.082 0.000 0.964 732 N HN 0.524 nan 8.380 nan 0.000 0.444 733 C N -1.262 117.535 119.300 -0.837 0.000 4.297 733 C HA -0.019 4.441 4.460 -0.000 0.000 0.290 733 C C 1.609 176.363 174.990 -0.393 0.000 1.444 733 C CA 0.476 58.880 59.018 -1.023 0.000 1.982 733 C CB -2.383 25.214 27.740 -0.239 0.000 1.276 733 C HN 1.004 nan 8.230 nan 0.000 0.797 734 G N -2.731 105.907 108.800 -0.271 0.000 2.231 734 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.206 734 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.206 734 G C -0.164 174.696 174.900 -0.068 0.000 0.996 734 G CA 0.083 45.245 45.100 0.103 0.000 0.645 734 G HN 1.239 nan 8.290 nan 0.000 0.498 735 V N 2.135 121.859 119.914 -0.317 0.000 2.293 735 V HA 0.625 4.745 4.120 -0.000 0.000 0.275 735 V C 1.476 177.456 176.094 -0.191 0.000 1.021 735 V CA 0.450 62.530 62.300 -0.367 0.000 0.815 735 V CB 0.802 32.167 31.823 -0.763 0.000 1.025 735 V HN 0.519 nan 8.190 nan 0.000 0.448 736 G N 3.322 112.106 108.800 -0.027 0.000 2.551 736 G HA2 0.441 4.401 3.960 -0.000 0.000 0.216 736 G HA3 0.441 4.401 3.960 -0.000 0.000 0.216 736 G C 0.453 175.464 174.900 0.184 0.000 1.137 736 G CA 0.859 46.076 45.100 0.196 0.000 0.798 736 G HN 0.940 nan 8.290 nan 0.000 0.536 737 A N -1.361 121.365 122.820 -0.156 0.000 2.612 737 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 737 A C -1.780 175.507 177.584 -0.495 0.000 1.075 737 A CA -0.378 51.406 52.037 -0.422 0.000 0.680 737 A CB 1.656 20.208 19.000 -0.747 0.000 1.279 737 A HN 0.372 nan 8.150 nan 0.000 0.411 738 V N 1.501 121.060 119.914 -0.592 0.000 2.735 738 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 738 V C -0.722 175.119 176.094 -0.422 0.000 1.061 738 V CA -0.435 61.620 62.300 -0.409 0.000 0.913 738 V CB 1.752 33.407 31.823 -0.279 0.000 1.005 738 V HN 0.766 nan 8.190 nan 0.000 0.428 739 L N 4.210 125.294 121.223 -0.231 0.000 2.346 739 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 739 L C -0.784 176.059 176.870 -0.045 0.000 1.007 739 L CA -1.009 53.772 54.840 -0.099 0.000 0.818 739 L CB 2.124 44.171 42.059 -0.020 0.000 1.284 739 L HN 0.291 nan 8.230 nan 0.000 0.424 740 V N 3.394 123.308 119.914 -0.001 0.000 2.394 740 V HA 0.546 4.666 4.120 -0.000 0.000 0.282 740 V C -0.025 176.093 176.094 0.039 0.000 1.031 740 V CA -0.425 61.884 62.300 0.015 0.000 0.881 740 V CB 1.892 33.727 31.823 0.020 0.000 0.982 740 V HN 0.480 nan 8.190 nan 0.000 0.451 741 V N 3.221 123.155 119.914 0.034 0.000 3.049 741 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 741 V C 0.116 176.229 176.094 0.032 0.000 1.148 741 V CA -0.746 61.580 62.300 0.043 0.000 0.990 741 V CB 2.654 34.502 31.823 0.041 0.000 1.039 741 V HN 0.929 nan 8.190 nan 0.000 0.430 742 S N 2.016 117.736 115.700 0.032 0.000 2.593 742 S HA 0.247 4.717 4.470 -0.000 0.000 0.269 742 S C 0.865 175.471 174.600 0.009 0.000 1.334 742 S CA -0.265 57.947 58.200 0.020 0.000 1.015 742 S CB 0.663 63.874 63.200 0.019 0.000 0.912 742 S HN 0.704 nan 8.310 nan 0.000 0.541 743 K N 1.209 121.614 120.400 0.008 0.000 2.074 743 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 743 K C 1.949 178.545 176.600 -0.007 0.000 1.048 743 K CA 2.067 58.357 56.287 0.004 0.000 0.926 743 K CB -0.338 32.165 32.500 0.006 0.000 0.713 743 K HN 0.666 nan 8.250 nan 0.000 0.444 744 E N 0.690 120.882 120.200 -0.014 0.000 2.160 744 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 744 E C 1.748 178.314 176.600 -0.057 0.000 0.991 744 E CA 1.060 57.442 56.400 -0.031 0.000 0.810 744 E CB 0.039 29.720 29.700 -0.032 0.000 0.742 744 E HN 0.230 nan 8.360 nan 0.000 0.466 745 Q N -0.657 119.107 119.800 -0.060 0.000 2.319 745 Q HA 0.152 4.492 4.340 -0.000 0.000 0.202 745 Q C 1.621 177.590 176.000 -0.053 0.000 0.896 745 Q CA 0.369 56.111 55.803 -0.102 0.000 0.942 745 Q CB 0.469 29.139 28.738 -0.114 0.000 1.083 745 Q HN 0.247 nan 8.270 nan 0.000 0.510 746 T N 1.602 116.142 114.554 -0.024 0.000 2.607 746 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 746 T C 1.714 176.409 174.700 -0.008 0.000 1.049 746 T CA 1.961 64.058 62.100 -0.005 0.000 1.162 746 T CB 0.004 68.877 68.868 0.007 0.000 0.863 746 T HN 0.270 nan 8.240 nan 0.000 0.424 747 E N 0.843 121.035 120.200 -0.014 0.000 2.058 747 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 747 E C 2.276 178.866 176.600 -0.016 0.000 0.997 747 E CA 1.468 57.861 56.400 -0.011 0.000 0.801 747 E CB -0.353 29.340 29.700 -0.012 0.000 0.746 747 E HN 0.249 nan 8.360 nan 0.000 0.450 748 Q N -0.367 119.415 119.800 -0.030 0.000 2.167 748 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 748 Q C 2.016 178.014 176.000 -0.003 0.000 0.970 748 Q CA 0.919 56.707 55.803 -0.025 0.000 0.855 748 Q CB -0.199 28.505 28.738 -0.057 0.000 0.911 748 Q HN 0.362 nan 8.270 nan 0.000 0.438 749 I N 0.024 120.592 120.570 -0.003 0.000 2.163 749 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 749 I C 2.052 178.173 176.117 0.006 0.000 1.085 749 I CA 1.286 62.595 61.300 0.015 0.000 1.347 749 I CB -1.070 36.942 38.000 0.021 0.000 1.044 749 I HN 0.275 nan 8.210 nan 0.000 0.408 750 L N -0.042 121.178 121.223 -0.006 0.000 2.042 750 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 750 L C 2.810 179.670 176.870 -0.017 0.000 1.076 750 L CA 1.398 56.225 54.840 -0.022 0.000 0.749 750 L CB -0.635 41.411 42.059 -0.021 0.000 0.893 750 L HN 0.215 nan 8.230 nan 0.000 0.432 751 R N -0.091 120.406 120.500 -0.005 0.000 2.080 751 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 751 R C 2.414 178.729 176.300 0.025 0.000 1.137 751 R CA 1.436 57.537 56.100 0.002 0.000 0.943 751 R CB -0.874 29.427 30.300 0.001 0.000 0.846 751 R HN 0.451 nan 8.270 nan 0.000 0.431 752 G N 1.249 110.078 108.800 0.048 0.000 2.476 752 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 752 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 752 G C 1.450 176.449 174.900 0.165 0.000 1.164 752 G CA 1.007 46.176 45.100 0.115 0.000 0.768 752 G HN 0.191 nan 8.290 nan 0.000 0.560 753 I N 0.346 120.958 120.570 0.071 0.000 2.163 753 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 753 I C 2.879 179.025 176.117 0.047 0.000 1.085 753 I CA 1.696 63.025 61.300 0.049 0.000 1.347 753 I CB -0.309 37.676 38.000 -0.023 0.000 1.044 753 I HN 0.282 nan 8.210 nan 0.000 0.408 754 Q N 0.866 120.668 119.800 0.003 0.000 2.084 754 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 754 Q C 2.191 178.184 176.000 -0.011 0.000 0.978 754 Q CA 1.663 57.453 55.803 -0.020 0.000 0.844 754 Q CB -0.037 28.679 28.738 -0.036 0.000 0.898 754 Q HN 0.567 nan 8.270 nan 0.000 0.426 755 Q N -0.859 118.934 119.800 -0.013 0.000 2.224 755 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 755 Q C 0.792 176.670 176.000 -0.203 0.000 0.970 755 Q CA 1.103 56.847 55.803 -0.099 0.000 0.865 755 Q CB 0.113 28.778 28.738 -0.122 0.000 0.922 755 Q HN 0.565 nan 8.270 nan 0.000 0.445 756 H N 0.032 119.093 119.070 -0.014 0.000 2.538 756 H HA 0.161 4.717 4.556 -0.000 0.000 0.286 756 H C -0.382 174.952 175.328 0.010 0.000 1.035 756 H CA 0.089 56.132 56.048 -0.009 0.000 1.169 756 H CB 0.184 29.932 29.762 -0.023 0.000 1.417 756 H HN 0.055 nan 8.280 nan 0.000 0.567 757 K N 0.446 120.881 120.400 0.060 0.000 3.129 757 K HA -0.169 4.151 4.320 -0.000 0.000 0.273 757 K C -0.650 175.989 176.600 0.066 0.000 1.123 757 K CA 0.447 56.762 56.287 0.047 0.000 0.800 757 K CB -0.928 31.598 32.500 0.043 0.000 1.238 757 K HN 0.385 nan 8.250 nan 0.000 0.492 758 E N 0.907 121.144 120.200 0.062 0.000 2.232 758 E HA 0.308 4.658 4.350 -0.000 0.000 0.264 758 E C -0.565 176.003 176.600 -0.053 0.000 0.973 758 E CA -0.637 55.793 56.400 0.049 0.000 0.849 758 E CB 1.545 31.296 29.700 0.084 0.000 1.198 758 E HN 0.239 nan 8.360 nan 0.000 0.407 759 E N 0.093 120.226 120.200 -0.111 0.000 2.179 759 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 759 E C -1.553 174.712 176.600 -0.559 0.000 0.945 759 E CA -0.632 55.568 56.400 -0.333 0.000 0.792 759 E CB 1.397 30.927 29.700 -0.283 0.000 1.125 759 E HN 0.512 nan 8.360 nan 0.000 0.397 760 A N 4.362 126.693 122.820 -0.814 0.000 2.606 760 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 760 A C -1.885 175.237 177.584 -0.771 0.000 1.082 760 A CA -0.788 50.838 52.037 -0.685 0.000 0.685 760 A CB 1.180 20.014 19.000 -0.277 0.000 1.284 760 A HN 0.618 nan 8.150 nan 0.000 0.408 761 W N 0.377 121.695 121.300 0.031 0.000 3.083 761 W HA 0.485 5.146 4.660 0.000 0.000 0.333 761 W C -0.954 175.587 176.519 0.037 0.000 1.217 761 W CA -0.788 56.592 57.345 0.057 0.000 1.170 761 W CB 1.865 31.398 29.460 0.121 0.000 1.437 761 W HN 0.503 nan 8.180 nan 0.000 0.557 762 V N 3.899 123.980 119.914 0.278 0.000 2.421 762 V HA -0.073 4.047 4.120 -0.000 0.000 0.271 762 V C 1.036 177.263 176.094 0.220 0.000 1.031 762 V CA 0.537 62.945 62.300 0.181 0.000 1.032 762 V CB 0.005 31.903 31.823 0.124 0.000 1.009 762 V HN 0.530 nan 8.190 nan 0.000 0.477 763 I N 2.161 122.847 120.570 0.193 0.000 4.057 763 I HA 0.698 4.867 4.170 -0.000 0.000 0.334 763 I C 0.841 177.072 176.117 0.191 0.000 1.308 763 I CA 0.475 61.929 61.300 0.256 0.000 1.125 763 I CB 0.383 38.526 38.000 0.238 0.000 1.034 763 I HN 0.630 nan 8.210 nan 0.000 0.401 764 G N 1.025 109.892 108.800 0.112 0.000 2.356 764 G HA2 0.460 4.420 3.960 -0.000 0.000 0.281 764 G HA3 0.460 4.420 3.960 -0.000 0.000 0.281 764 G C -1.449 173.481 174.900 0.049 0.000 1.246 764 G CA 0.088 45.236 45.100 0.079 0.000 0.889 764 G HN 0.458 nan 8.290 nan 0.000 0.486 765 S N -1.628 114.094 115.700 0.036 0.000 2.579 765 S HA 0.700 5.169 4.470 -0.000 0.000 0.272 765 S C -0.893 173.718 174.600 0.018 0.000 1.141 765 S CA -0.587 57.628 58.200 0.025 0.000 0.843 765 S CB 1.599 64.814 63.200 0.025 0.000 1.122 765 S HN 1.313 nan 8.310 nan 0.000 0.468 766 V N 1.707 121.630 119.914 0.015 0.000 2.530 766 V HA 0.639 4.759 4.120 -0.000 0.000 0.282 766 V C 0.151 176.252 176.094 0.012 0.000 1.048 766 V CA -0.264 62.043 62.300 0.012 0.000 0.997 766 V CB 0.940 32.770 31.823 0.012 0.000 0.987 766 V HN 0.800 nan 8.190 nan 0.000 0.477 767 V N 4.160 124.080 119.914 0.010 0.000 3.078 767 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 767 V C 0.354 176.453 176.094 0.008 0.000 1.138 767 V CA -0.332 61.974 62.300 0.010 0.000 1.007 767 V CB 2.311 34.140 31.823 0.010 0.000 1.045 767 V HN 1.126 nan 8.190 nan 0.000 0.432 768 A N 4.543 127.368 122.820 0.007 0.000 2.429 768 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 768 A C 0.341 177.928 177.584 0.005 0.000 1.088 768 A CA 0.122 52.162 52.037 0.006 0.000 0.784 768 A CB 0.182 19.185 19.000 0.006 0.000 1.038 768 A HN 0.898 nan 8.150 nan 0.000 0.501 775 R N 0.526 121.025 120.500 -0.001 0.000 2.083 775 R HA 0.058 4.398 4.340 -0.000 0.000 0.237 775 R C 0.211 176.511 176.300 -0.000 0.000 1.137 775 R CA 1.344 57.444 56.100 -0.001 0.000 0.951 775 R CB -0.004 30.295 30.300 -0.002 0.000 0.851 775 R HN 0.350 nan 8.270 nan 0.000 0.434 776 V N 1.824 121.737 119.914 -0.001 0.000 2.398 776 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 776 V C -0.539 175.560 176.094 0.007 0.000 1.026 776 V CA -0.560 61.741 62.300 0.001 0.000 0.868 776 V CB 1.608 33.427 31.823 -0.006 0.000 0.982 776 V HN 0.175 nan 8.190 nan 0.000 0.443 777 K N 3.493 123.902 120.400 0.015 0.000 2.244 777 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 777 K C -1.183 175.440 176.600 0.038 0.000 0.951 777 K CA -0.662 55.636 56.287 0.019 0.000 0.826 777 K CB 2.326 34.834 32.500 0.013 0.000 1.108 777 K HN 0.444 nan 8.250 nan 0.000 0.433 778 V N 3.909 123.848 119.914 0.041 0.000 2.257 778 V HA 0.175 4.295 4.120 -0.000 0.000 0.269 778 V C 0.112 176.217 176.094 0.018 0.000 1.040 778 V CA -0.834 61.507 62.300 0.068 0.000 0.813 778 V CB 0.496 32.382 31.823 0.105 0.000 1.065 778 V HN 0.637 nan 8.190 nan 0.000 0.457 779 K N 3.564 123.964 120.400 -0.000 0.000 2.382 779 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 779 K C 0.691 177.239 176.600 -0.087 0.000 1.009 779 K CA 0.118 56.383 56.287 -0.036 0.000 0.970 779 K CB 0.218 32.699 32.500 -0.032 0.000 0.934 779 K HN 0.732 nan 8.250 nan 0.000 0.479 780 N N 1.587 120.234 118.700 -0.089 0.000 2.782 780 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 780 N C 0.575 175.987 175.510 -0.164 0.000 1.101 780 N CA 0.681 53.657 53.050 -0.124 0.000 0.764 780 N CB -1.149 37.248 38.487 -0.150 0.000 1.122 780 N HN 0.495 nan 8.380 nan 0.000 0.561 781 L N 0.716 121.860 121.223 -0.132 0.000 1.994 781 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 781 L C 2.107 178.912 176.870 -0.107 0.000 1.071 781 L CA 1.754 56.514 54.840 -0.134 0.000 0.745 781 L CB -0.311 41.716 42.059 -0.054 0.000 0.892 781 L HN 0.252 nan 8.230 nan 0.000 0.431 782 I N -0.503 120.026 120.570 -0.069 0.000 2.202 782 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 782 I C 2.461 178.537 176.117 -0.069 0.000 1.091 782 I CA 1.029 62.297 61.300 -0.053 0.000 1.368 782 I CB -1.480 36.501 38.000 -0.032 0.000 1.058 782 I HN 0.270 nan 8.210 nan 0.000 0.410 783 E N 0.971 121.125 120.200 -0.078 0.000 2.065 783 E HA -0.237 4.112 4.350 -0.000 0.000 0.201 783 E C 2.383 178.920 176.600 -0.105 0.000 1.016 783 E CA 2.060 58.410 56.400 -0.082 0.000 0.818 783 E CB -0.516 29.133 29.700 -0.084 0.000 0.749 783 E HN 0.354 nan 8.360 nan 0.000 0.453 784 S N -0.156 115.454 115.700 -0.151 0.000 2.419 784 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 784 S C 1.856 176.358 174.600 -0.164 0.000 1.016 784 S CA 1.537 59.618 58.200 -0.197 0.000 0.974 784 S CB -0.172 62.834 63.200 -0.323 0.000 0.786 784 S HN 0.446 nan 8.310 nan 0.000 0.492 785 M N -0.575 118.952 119.600 -0.122 0.000 2.414 785 M HA 0.350 4.830 4.480 -0.000 0.000 0.251 785 M C 0.448 176.724 176.300 -0.041 0.000 1.116 785 M CA -0.058 55.201 55.300 -0.068 0.000 1.056 785 M CB -0.081 32.501 32.600 -0.030 0.000 1.388 785 M HN 0.016 nan 8.290 nan 0.000 0.487 786 Q N 2.355 122.125 119.800 -0.050 0.000 2.274 786 Q HA 0.206 4.546 4.340 -0.000 0.000 0.280 786 Q C -0.724 175.255 176.000 -0.035 0.000 1.047 786 Q CA -0.101 55.677 55.803 -0.041 0.000 0.907 786 Q CB 0.938 29.650 28.738 -0.044 0.000 1.171 786 Q HN 0.373 nan 8.270 nan 0.000 0.381 787 I N 3.389 123.944 120.570 -0.025 0.000 2.416 787 I HA 0.019 4.189 4.170 -0.000 0.000 0.288 787 I C 0.512 176.617 176.117 -0.018 0.000 1.051 787 I CA -0.339 60.951 61.300 -0.016 0.000 1.375 787 I CB 0.426 38.425 38.000 -0.002 0.000 1.407 787 I HN 0.594 nan 8.210 nan 0.000 0.516 788 N N 4.839 123.528 118.700 -0.018 0.000 2.440 788 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 788 N C 1.169 176.673 175.510 -0.011 0.000 1.239 788 N CA 0.373 53.413 53.050 -0.016 0.000 0.909 788 N CB 1.330 39.806 38.487 -0.017 0.000 1.066 788 N HN 0.790 nan 8.380 nan 0.000 0.474 789 G N 1.900 110.694 108.800 -0.011 0.000 2.598 789 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 789 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 789 G C 0.819 175.716 174.900 -0.005 0.000 1.131 789 G CA 0.162 45.258 45.100 -0.007 0.000 0.785 789 G HN 0.574 nan 8.290 nan 0.000 0.539 790 S N -0.389 115.307 115.700 -0.006 0.000 2.597 790 S HA 0.305 4.775 4.470 -0.000 0.000 0.224 790 S C 0.007 174.605 174.600 -0.004 0.000 0.955 790 S CA -0.246 57.951 58.200 -0.005 0.000 0.933 790 S CB 0.822 64.018 63.200 -0.006 0.000 0.788 790 S HN 0.032 nan 8.310 nan 0.000 0.488 791 V N 3.720 123.632 119.914 -0.004 0.000 2.376 791 V HA 0.521 4.641 4.120 -0.000 0.000 0.287 791 V C -0.336 175.758 176.094 -0.001 0.000 1.015 791 V CA -0.824 61.474 62.300 -0.003 0.000 0.834 791 V CB 0.972 32.791 31.823 -0.006 0.000 1.001 791 V HN 0.367 nan 8.190 nan 0.000 0.428 792 L N 0.000 121.223 121.223 0.000 0.000 2.949 792 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 792 L CA 0.000 54.841 54.840 0.002 0.000 0.813 792 L CB 0.000 42.060 42.059 0.002 0.000 0.961 792 L HN 0.000 nan 8.230 nan 0.000 0.502