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 1hwl_1_D DATA FIRST_RESID 479 DATA SEQUENCE YKLETLIETH ERGVSIRRQL LSKKLSEPSS LQYLPYRDYN YSLVMGACCE DATA SEQUENCE NVIGYMPIPV GVAGPLCLDE KEFQVPMATT EGCLVASTNR GCRAIGLGGG DATA SEQUENCE ASSRVLADGM TRGPVVRLPR ACDSAEVKAW LETSEGFAVI KEAFDSTSRF DATA SEQUENCE ARLQKLHTSI AGRNLYIRFQ SRSGDAMGMN MISKGTEKAL SKLHEYFPEM DATA SEQUENCE QILAVSGNYC TDKKPAAINW IEGRGKSVVC EAVIPAKVVR EVLKTTTEAM DATA SEQUENCE IEVNINKNLV GSAMAGSIGG YNAHAANIVT AIYIACGQDA AQNVGSSNCI DATA SEQUENCE TLMEASGPTN EDLYISCTMP SIEIGTVGGG TNLLPQQACL QMLGVQGACK DATA SEQUENCE DNPGENARQL ARIVCGTVMA GELSLMAALA AG 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 479 Y HA 0.000 nan 4.550 nan 0.000 0.201 479 Y C 0.000 175.901 175.900 0.001 0.000 1.272 479 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 479 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 480 K N 2.337 122.567 120.400 -0.283 0.000 2.444 480 K HA 0.259 4.582 4.320 0.006 0.000 0.193 480 K C 0.914 177.464 176.600 -0.084 0.000 1.024 480 K CA 0.365 56.541 56.287 -0.185 0.000 1.077 480 K CB 0.100 32.411 32.500 -0.315 0.000 0.833 480 K HN 0.565 nan 8.250 nan 0.000 0.517 481 L N 2.104 123.292 121.223 -0.058 0.000 2.012 481 L HA -0.195 4.148 4.340 0.006 0.000 0.210 481 L C 2.260 179.108 176.870 -0.036 0.000 1.073 481 L CA 1.723 56.536 54.840 -0.045 0.000 0.748 481 L CB -0.481 41.557 42.059 -0.036 0.000 0.891 481 L HN 0.274 nan 8.230 nan 0.000 0.431 482 E N -0.968 119.226 120.200 -0.011 0.000 2.516 482 E HA -0.091 4.263 4.350 0.006 0.000 0.199 482 E C 1.454 178.035 176.600 -0.032 0.000 1.069 482 E CA 0.928 57.305 56.400 -0.038 0.000 0.876 482 E CB -0.517 29.202 29.700 0.031 0.000 0.843 482 E HN 0.442 nan 8.360 nan 0.000 0.530 483 T N 0.484 115.030 114.554 -0.013 0.000 3.065 483 T HA 0.213 4.567 4.350 0.006 0.000 0.252 483 T C 1.712 176.395 174.700 -0.028 0.000 1.099 483 T CA 0.240 62.336 62.100 -0.008 0.000 1.063 483 T CB 0.174 69.042 68.868 0.001 0.000 0.948 483 T HN 0.104 nan 8.240 nan 0.000 0.506 484 L N -0.605 120.593 121.223 -0.042 0.000 2.919 484 L HA 0.489 4.833 4.340 0.006 0.000 0.169 484 L C 0.770 177.612 176.870 -0.047 0.000 1.228 484 L CA -0.379 54.435 54.840 -0.043 0.000 0.862 484 L CB -0.372 41.659 42.059 -0.047 0.000 1.313 484 L HN 0.046 nan 8.230 nan 0.000 0.526 485 I N 0.838 121.377 120.570 -0.052 0.000 3.205 485 I HA -0.146 4.028 4.170 0.006 0.000 0.287 485 I C 1.300 177.373 176.117 -0.073 0.000 1.266 485 I CA 0.430 61.698 61.300 -0.053 0.000 1.378 485 I CB 0.427 38.398 38.000 -0.047 0.000 1.347 485 I HN 0.340 nan 8.210 nan 0.000 0.603 486 E N 1.507 121.670 120.200 -0.061 0.000 2.021 486 E HA -0.015 4.339 4.350 0.006 0.000 0.191 486 E C 0.243 176.781 176.600 -0.103 0.000 0.971 486 E CA 0.769 57.127 56.400 -0.070 0.000 0.825 486 E CB -0.091 29.588 29.700 -0.035 0.000 0.788 486 E HN 0.633 nan 8.360 nan 0.000 0.460 487 T N 0.772 115.296 114.554 -0.050 0.000 2.919 487 T HA 0.036 4.390 4.350 0.006 0.000 0.302 487 T C 0.495 175.181 174.700 -0.023 0.000 1.031 487 T CA 0.078 62.170 62.100 -0.013 0.000 1.127 487 T CB 0.633 69.528 68.868 0.045 0.000 0.952 487 T HN 0.209 nan 8.240 nan 0.000 0.540 488 H N 1.077 120.190 119.070 0.071 0.000 2.326 488 H HA -0.044 4.516 4.556 0.006 0.000 0.301 488 H C 2.285 177.628 175.328 0.024 0.000 1.081 488 H CA 1.670 57.758 56.048 0.068 0.000 1.334 488 H CB 0.250 30.109 29.762 0.162 0.000 1.385 488 H HN 0.764 nan 8.280 nan 0.000 0.504 489 E N 0.877 121.226 120.200 0.247 0.000 2.160 489 E HA -0.242 4.111 4.350 0.006 0.000 0.195 489 E C 2.308 179.002 176.600 0.156 0.000 0.991 489 E CA 0.863 57.393 56.400 0.216 0.000 0.810 489 E CB 0.094 29.941 29.700 0.244 0.000 0.742 489 E HN 0.334 nan 8.360 nan 0.000 0.466 490 R N -0.429 120.133 120.500 0.103 0.000 2.073 490 R HA -0.069 4.275 4.340 0.006 0.000 0.229 490 R C 2.404 178.719 176.300 0.025 0.000 1.120 490 R CA 1.351 57.493 56.100 0.069 0.000 0.967 490 R CB -0.497 29.826 30.300 0.039 0.000 0.862 490 R HN 0.242 nan 8.270 nan 0.000 0.436 491 G N 0.118 108.917 108.800 -0.001 0.000 2.442 491 G HA2 -0.223 3.741 3.960 0.006 0.000 0.219 491 G HA3 -0.223 3.741 3.960 0.006 0.000 0.219 491 G C 1.361 176.227 174.900 -0.056 0.000 1.141 491 G CA 0.987 46.069 45.100 -0.029 0.000 0.763 491 G HN 0.233 nan 8.290 nan 0.000 0.554 492 V N 0.530 120.392 119.914 -0.086 0.000 2.358 492 V HA -0.150 3.973 4.120 0.006 0.000 0.246 492 V C 2.986 178.986 176.094 -0.158 0.000 1.047 492 V CA 2.102 64.314 62.300 -0.147 0.000 1.035 492 V CB -0.271 31.399 31.823 -0.255 0.000 0.658 492 V HN 0.477 nan 8.190 nan 0.000 0.452 493 S N -0.297 115.363 115.700 -0.068 0.000 2.356 493 S HA -0.162 4.312 4.470 0.006 0.000 0.223 493 S C 1.935 176.459 174.600 -0.126 0.000 1.032 493 S CA 1.781 59.901 58.200 -0.135 0.000 1.005 493 S CB -0.329 62.925 63.200 0.089 0.000 0.867 493 S HN 0.500 nan 8.310 nan 0.000 0.449 494 I N 0.882 121.412 120.570 -0.067 0.000 2.179 494 I HA -0.171 4.003 4.170 0.006 0.000 0.242 494 I C 2.780 178.851 176.117 -0.075 0.000 1.088 494 I CA 1.524 62.788 61.300 -0.060 0.000 1.357 494 I CB -0.377 37.599 38.000 -0.040 0.000 1.051 494 I HN 0.298 nan 8.210 nan 0.000 0.409 495 R N 1.104 121.556 120.500 -0.080 0.000 2.105 495 R HA -0.180 4.164 4.340 0.006 0.000 0.239 495 R C 2.411 178.655 176.300 -0.093 0.000 1.135 495 R CA 1.501 57.559 56.100 -0.070 0.000 0.967 495 R CB -0.099 30.167 30.300 -0.057 0.000 0.861 495 R HN 0.260 nan 8.270 nan 0.000 0.442 496 R N -0.248 120.162 120.500 -0.149 0.000 2.075 496 R HA -0.108 4.236 4.340 0.006 0.000 0.232 496 R C 2.478 178.700 176.300 -0.131 0.000 1.126 496 R CA 1.811 57.804 56.100 -0.177 0.000 0.963 496 R CB -0.189 29.918 30.300 -0.321 0.000 0.858 496 R HN 0.402 nan 8.270 nan 0.000 0.435 497 Q N 0.538 120.268 119.800 -0.116 0.000 2.020 497 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 497 Q C 2.283 178.246 176.000 -0.061 0.000 0.982 497 Q CA 1.380 57.134 55.803 -0.081 0.000 0.838 497 Q CB -0.170 28.529 28.738 -0.065 0.000 0.899 497 Q HN 0.335 nan 8.270 nan 0.000 0.423 498 L N 0.272 121.462 121.223 -0.056 0.000 1.989 498 L HA -0.239 4.105 4.340 0.006 0.000 0.211 498 L C 2.494 179.341 176.870 -0.038 0.000 1.071 498 L CA 0.823 55.638 54.840 -0.042 0.000 0.749 498 L CB -0.602 41.435 42.059 -0.038 0.000 0.890 498 L HN 0.281 nan 8.230 nan 0.000 0.431 499 L N -0.604 120.593 121.223 -0.044 0.000 2.042 499 L HA -0.220 4.124 4.340 0.006 0.000 0.210 499 L C 2.717 179.563 176.870 -0.039 0.000 1.076 499 L CA 1.915 56.732 54.840 -0.038 0.000 0.749 499 L CB -0.659 41.373 42.059 -0.046 0.000 0.893 499 L HN 0.139 nan 8.230 nan 0.000 0.432 500 S N -0.610 115.059 115.700 -0.051 0.000 2.380 500 S HA -0.283 4.191 4.470 0.006 0.000 0.229 500 S C 1.989 176.569 174.600 -0.034 0.000 1.043 500 S CA 1.848 60.019 58.200 -0.048 0.000 1.038 500 S CB -0.281 62.884 63.200 -0.058 0.000 0.872 500 S HN 0.595 nan 8.310 nan 0.000 0.456 501 K N 0.343 120.724 120.400 -0.031 0.000 2.209 501 K HA -0.062 4.261 4.320 0.006 0.000 0.204 501 K C 1.866 178.454 176.600 -0.019 0.000 1.048 501 K CA 1.167 57.439 56.287 -0.024 0.000 0.940 501 K CB -0.103 32.384 32.500 -0.023 0.000 0.729 501 K HN 0.373 nan 8.250 nan 0.000 0.451 502 K N 0.498 120.887 120.400 -0.019 0.000 2.426 502 K HA 0.126 4.450 4.320 0.006 0.000 0.193 502 K C 0.370 176.962 176.600 -0.013 0.000 1.028 502 K CA 0.077 56.355 56.287 -0.014 0.000 1.047 502 K CB 0.192 32.685 32.500 -0.012 0.000 0.821 502 K HN 0.034 nan 8.250 nan 0.000 0.513 503 L N 0.568 121.781 121.223 -0.017 0.000 2.375 503 L HA 0.110 4.454 4.340 0.006 0.000 0.271 503 L C 1.429 178.292 176.870 -0.012 0.000 1.107 503 L CA -0.280 54.551 54.840 -0.015 0.000 0.806 503 L CB 1.493 43.541 42.059 -0.019 0.000 1.146 503 L HN -0.022 nan 8.230 nan 0.000 0.447 504 S N 1.214 116.909 115.700 -0.008 0.000 2.607 504 S HA 0.052 4.526 4.470 0.006 0.000 0.224 504 S C 0.386 174.983 174.600 -0.006 0.000 0.969 504 S CA 0.391 58.588 58.200 -0.006 0.000 0.927 504 S CB -0.164 63.033 63.200 -0.004 0.000 0.772 504 S HN 0.673 nan 8.310 nan 0.000 0.533 505 E N 0.944 121.139 120.200 -0.007 0.000 2.934 505 E HA 0.141 4.495 4.350 0.006 0.000 0.343 505 E C -2.300 174.292 176.600 -0.013 0.000 1.148 505 E CA -1.162 55.234 56.400 -0.006 0.000 0.803 505 E CB 1.561 31.261 29.700 -0.000 0.000 1.541 505 E HN 0.201 nan 8.360 nan 0.000 0.380 506 P HA -0.196 nan 4.420 nan 0.000 0.221 506 P C 1.227 178.506 177.300 -0.035 0.000 1.145 506 P CA 1.174 64.257 63.100 -0.028 0.000 0.795 506 P CB 0.265 31.948 31.700 -0.027 0.000 0.775 507 S N -0.347 115.336 115.700 -0.028 0.000 2.561 507 S HA -0.059 4.415 4.470 0.006 0.000 0.225 507 S C 2.065 176.644 174.600 -0.035 0.000 0.977 507 S CA 0.787 58.964 58.200 -0.038 0.000 0.926 507 S CB -1.228 61.957 63.200 -0.025 0.000 0.769 507 S HN 0.315 nan 8.310 nan 0.000 0.533 508 S N 3.312 119.003 115.700 -0.016 0.000 2.359 508 S HA -0.068 4.406 4.470 0.006 0.000 0.224 508 S C 1.751 176.346 174.600 -0.009 0.000 1.035 508 S CA 1.179 59.382 58.200 0.004 0.000 1.018 508 S CB -1.158 62.044 63.200 0.004 0.000 0.876 508 S HN 0.572 nan 8.310 nan 0.000 0.448 509 L N 1.684 122.882 121.223 -0.041 0.000 2.549 509 L HA -0.106 4.238 4.340 0.006 0.000 0.230 509 L C 2.914 179.734 176.870 -0.083 0.000 1.162 509 L CA 1.136 55.940 54.840 -0.060 0.000 0.834 509 L CB -0.865 41.138 42.059 -0.093 0.000 0.947 509 L HN 0.549 nan 8.230 nan 0.000 0.452 510 Q N 0.728 120.453 119.800 -0.125 0.000 2.096 510 Q HA -0.259 4.085 4.340 0.006 0.000 0.208 510 Q C 1.425 177.202 176.000 -0.373 0.000 0.993 510 Q CA 2.172 57.809 55.803 -0.278 0.000 0.862 510 Q CB -0.185 28.320 28.738 -0.387 0.000 0.915 510 Q HN 0.587 nan 8.270 nan 0.000 0.416 511 Y N -0.473 119.825 120.300 -0.003 0.000 2.493 511 Y HA 0.188 4.742 4.550 0.006 0.000 0.275 511 Y C -0.220 175.662 175.900 -0.030 0.000 1.183 511 Y CA -0.767 57.328 58.100 -0.008 0.000 1.258 511 Y CB 0.721 39.177 38.460 -0.008 0.000 1.108 511 Y HN 0.142 nan 8.280 nan 0.000 0.521 512 L N 4.341 125.593 121.223 0.048 0.000 2.268 512 L HA 0.427 4.771 4.340 0.006 0.000 0.289 512 L C -2.343 174.498 176.870 -0.048 0.000 1.064 512 L CA -2.475 52.351 54.840 -0.023 0.000 0.824 512 L CB 0.214 42.249 42.059 -0.040 0.000 1.202 512 L HN -0.167 nan 8.230 nan 0.000 0.433 513 P HA 0.080 nan 4.420 nan 0.000 0.270 513 P C -0.931 176.200 177.300 -0.282 0.000 1.223 513 P CA 0.324 63.259 63.100 -0.274 0.000 0.785 513 P CB 0.655 32.028 31.700 -0.545 0.000 0.923 514 Y N -2.061 118.146 120.300 -0.156 0.000 2.604 514 Y HA 0.332 4.886 4.550 0.006 0.000 0.304 514 Y C 0.449 176.618 175.900 0.448 0.000 0.937 514 Y CA -0.652 57.558 58.100 0.183 0.000 0.999 514 Y CB -0.144 38.386 38.460 0.117 0.000 1.428 514 Y HN 0.014 nan 8.280 nan 0.000 0.586 515 R N 2.874 123.166 120.500 -0.345 0.000 2.539 515 R HA 0.171 4.515 4.340 0.006 0.000 0.275 515 R C -0.550 175.804 176.300 0.090 0.000 1.077 515 R CA 0.373 56.318 56.100 -0.258 0.000 1.097 515 R CB 0.090 30.135 30.300 -0.426 0.000 1.018 515 R HN 0.293 nan 8.270 nan 0.000 0.483 516 D N 0.192 120.641 120.400 0.080 0.000 2.800 516 D HA -0.252 4.392 4.640 0.006 0.000 0.232 516 D C -1.000 175.323 176.300 0.038 0.000 1.137 516 D CA 1.248 55.283 54.000 0.058 0.000 0.718 516 D CB -1.358 39.460 40.800 0.029 0.000 1.084 516 D HN 0.451 nan 8.370 nan 0.000 0.432 517 Y N 0.726 120.967 120.300 -0.099 0.000 2.429 517 Y HA 0.416 4.970 4.550 0.006 0.000 0.342 517 Y C 0.144 175.787 175.900 -0.428 0.000 1.004 517 Y CA -1.420 56.454 58.100 -0.376 0.000 1.075 517 Y CB 1.162 39.262 38.460 -0.600 0.000 1.214 517 Y HN -0.207 nan 8.280 nan 0.000 0.455 518 N N 4.644 122.627 118.700 -1.195 0.000 2.671 518 N HA 0.001 4.744 4.740 0.006 0.000 0.274 518 N C -0.266 174.822 175.510 -0.702 0.000 1.188 518 N CA 0.501 53.093 53.050 -0.764 0.000 1.065 518 N CB -0.447 37.674 38.487 -0.610 0.000 1.415 518 N HN 0.722 nan 8.380 nan 0.000 0.511 519 Y N 0.272 120.466 120.300 -0.176 0.000 2.571 519 Y HA -0.155 4.398 4.550 0.006 0.000 0.294 519 Y C 2.440 178.126 175.900 -0.358 0.000 1.141 519 Y CA 0.743 58.798 58.100 -0.074 0.000 1.308 519 Y CB 0.025 38.515 38.460 0.050 0.000 1.002 519 Y HN 0.528 nan 8.280 nan 0.000 0.551 520 S N 0.274 115.732 115.700 -0.403 0.000 2.370 520 S HA -0.227 4.247 4.470 0.006 0.000 0.226 520 S C 1.796 176.298 174.600 -0.164 0.000 1.033 520 S CA 1.409 59.351 58.200 -0.430 0.000 1.011 520 S CB -0.907 62.164 63.200 -0.216 0.000 0.852 520 S HN 0.530 nan 8.310 nan 0.000 0.457 521 L N 0.771 121.917 121.223 -0.128 0.000 2.217 521 L HA 0.051 4.395 4.340 0.006 0.000 0.211 521 L C 2.572 179.438 176.870 -0.006 0.000 1.107 521 L CA 0.451 55.252 54.840 -0.064 0.000 0.783 521 L CB -0.465 41.540 42.059 -0.090 0.000 0.919 521 L HN 0.247 nan 8.230 nan 0.000 0.442 522 V N -1.104 118.831 119.914 0.035 0.000 2.346 522 V HA -0.085 4.039 4.120 0.006 0.000 0.244 522 V C 1.431 177.591 176.094 0.110 0.000 1.037 522 V CA 0.683 63.052 62.300 0.115 0.000 1.029 522 V CB -0.252 31.720 31.823 0.250 0.000 0.663 522 V HN 0.248 nan 8.190 nan 0.000 0.454 523 M N 0.689 120.356 119.600 0.112 0.000 2.284 523 M HA 0.208 4.692 4.480 0.006 0.000 0.351 523 M C 1.409 177.769 176.300 0.099 0.000 1.443 523 M CA 1.047 56.423 55.300 0.128 0.000 1.031 523 M CB -1.298 31.413 32.600 0.184 0.000 1.893 523 M HN 0.482 nan 8.290 nan 0.000 0.456 524 G N 2.516 111.370 108.800 0.090 0.000 2.179 524 G HA2 -0.126 3.838 3.960 0.006 0.000 0.257 524 G HA3 -0.126 3.838 3.960 0.006 0.000 0.257 524 G C 0.543 175.472 174.900 0.048 0.000 1.010 524 G CA 0.797 45.937 45.100 0.067 0.000 0.736 524 G HN 1.089 nan 8.290 nan 0.000 0.513 525 A N -2.871 119.976 122.820 0.046 0.000 1.704 525 A HA 0.461 4.785 4.320 0.006 0.000 0.205 525 A C 1.720 179.323 177.584 0.031 0.000 1.837 525 A CA 1.610 53.667 52.037 0.033 0.000 1.364 525 A CB -0.207 18.810 19.000 0.028 0.000 1.377 525 A HN 0.894 nan 8.150 nan 0.000 0.390 526 C N -0.999 118.327 119.300 0.045 0.000 3.270 526 C HA 0.599 5.063 4.460 0.006 0.000 0.369 526 C C 0.655 175.675 174.990 0.049 0.000 1.326 526 C CA 0.017 59.062 59.018 0.044 0.000 1.846 526 C CB -0.531 27.241 27.740 0.053 0.000 2.534 526 C HN 0.697 nan 8.230 nan 0.000 0.649 527 C N 0.637 119.974 119.300 0.062 0.000 3.312 527 C HA 0.636 5.099 4.460 0.006 0.000 0.332 527 C C -1.983 173.041 174.990 0.057 0.000 1.340 527 C CA -0.251 58.802 59.018 0.058 0.000 1.265 527 C CB 1.219 29.007 27.740 0.080 0.000 1.563 527 C HN 0.517 nan 8.230 nan 0.000 0.471 528 E N 1.358 121.579 120.200 0.034 0.000 2.392 528 E HA 0.520 4.874 4.350 0.006 0.000 0.269 528 E C -0.269 176.349 176.600 0.029 0.000 0.924 528 E CA -0.495 55.918 56.400 0.022 0.000 0.784 528 E CB 0.777 30.450 29.700 -0.045 0.000 1.292 528 E HN 0.629 nan 8.360 nan 0.000 0.447 529 N N -0.059 118.671 118.700 0.049 0.000 2.727 529 N HA -0.148 4.596 4.740 0.006 0.000 0.249 529 N C -0.947 174.585 175.510 0.037 0.000 1.048 529 N CA 0.397 53.481 53.050 0.056 0.000 0.714 529 N CB -0.787 37.721 38.487 0.035 0.000 0.959 529 N HN 0.224 nan 8.380 nan 0.000 0.544 530 V N 1.813 121.753 119.914 0.043 0.000 2.529 530 V HA -0.008 4.116 4.120 0.006 0.000 0.292 530 V C 1.842 177.931 176.094 -0.010 0.000 1.028 530 V CA 0.527 62.853 62.300 0.044 0.000 1.074 530 V CB 0.651 32.529 31.823 0.091 0.000 0.958 530 V HN 0.322 nan 8.190 nan 0.000 0.481 531 I N 1.714 122.285 120.570 0.002 0.000 4.009 531 I HA 0.764 4.938 4.170 0.006 0.000 0.331 531 I C 0.683 176.789 176.117 -0.019 0.000 1.462 531 I CA 0.271 61.540 61.300 -0.051 0.000 1.117 531 I CB 0.380 38.343 38.000 -0.062 0.000 1.091 531 I HN 0.740 nan 8.210 nan 0.000 0.410 532 G N 1.607 110.472 108.800 0.107 0.000 2.302 532 G HA2 0.148 4.112 3.960 0.006 0.000 0.264 532 G HA3 0.148 4.112 3.960 0.006 0.000 0.264 532 G C -1.798 173.195 174.900 0.155 0.000 1.335 532 G CA -0.278 44.931 45.100 0.183 0.000 0.982 532 G HN 0.462 nan 8.290 nan 0.000 0.473 533 Y N -2.417 117.883 120.300 0.000 0.000 2.562 533 Y HA 0.866 5.420 4.550 0.006 0.000 0.345 533 Y C -0.535 175.328 175.900 -0.062 0.000 1.045 533 Y CA -1.877 56.141 58.100 -0.136 0.000 1.028 533 Y CB 1.959 40.155 38.460 -0.440 0.000 1.297 533 Y HN 0.793 nan 8.280 nan 0.000 0.463 534 M N 4.318 123.982 119.600 0.106 0.000 2.101 534 M HA 0.600 5.083 4.480 0.006 0.000 0.340 534 M C -2.993 173.394 176.300 0.145 0.000 1.057 534 M CA -2.752 52.589 55.300 0.068 0.000 0.984 534 M CB 0.885 33.509 32.600 0.039 0.000 1.560 534 M HN 0.497 nan 8.290 nan 0.000 0.435 535 P HA 0.347 nan 4.420 nan 0.000 0.282 535 P C -1.248 176.103 177.300 0.084 0.000 1.274 535 P CA -0.253 62.941 63.100 0.157 0.000 0.770 535 P CB 0.378 32.182 31.700 0.174 0.000 0.867 536 I N 5.070 125.680 120.570 0.067 0.000 2.362 536 I HA 0.300 4.473 4.170 0.006 0.000 0.289 536 I C -2.130 174.010 176.117 0.039 0.000 0.994 536 I CA -3.216 58.111 61.300 0.045 0.000 1.158 536 I CB 0.817 38.841 38.000 0.039 0.000 1.315 536 I HN 0.155 nan 8.210 nan 0.000 0.451 537 P HA 0.084 nan 4.420 nan 0.000 0.262 537 P C -0.496 176.819 177.300 0.025 0.000 1.182 537 P CA 0.025 63.141 63.100 0.028 0.000 0.761 537 P CB 0.567 32.280 31.700 0.022 0.000 0.795 538 V N 3.740 123.668 119.914 0.024 0.000 2.357 538 V HA 0.609 4.733 4.120 0.006 0.000 0.284 538 V C 0.833 176.939 176.094 0.019 0.000 1.018 538 V CA -0.197 62.115 62.300 0.021 0.000 0.841 538 V CB 1.341 33.176 31.823 0.020 0.000 0.991 538 V HN 0.759 nan 8.190 nan 0.000 0.437 539 G N 3.344 112.155 108.800 0.019 0.000 2.552 539 G HA2 0.699 4.663 3.960 0.006 0.000 0.324 539 G HA3 0.699 4.663 3.960 0.006 0.000 0.324 539 G C -1.234 173.678 174.900 0.020 0.000 1.217 539 G CA -0.622 44.489 45.100 0.018 0.000 0.989 539 G HN 0.531 nan 8.290 nan 0.000 0.490 540 V N -0.032 119.895 119.914 0.020 0.000 2.588 540 V HA 0.726 4.850 4.120 0.006 0.000 0.304 540 V C 0.061 176.170 176.094 0.025 0.000 1.042 540 V CA -0.752 61.562 62.300 0.024 0.000 0.877 540 V CB 1.406 33.244 31.823 0.025 0.000 0.996 540 V HN 1.138 nan 8.190 nan 0.000 0.425 541 A N 3.148 125.986 122.820 0.029 0.000 2.331 541 A HA 1.040 5.363 4.320 0.006 0.000 0.320 541 A C 0.171 177.779 177.584 0.041 0.000 1.138 541 A CA 0.153 52.208 52.037 0.030 0.000 0.790 541 A CB 1.474 20.489 19.000 0.025 0.000 1.206 541 A HN 1.749 nan 8.150 nan 0.000 0.470 542 G N 1.616 110.440 108.800 0.039 0.000 2.341 542 G HA2 0.476 4.440 3.960 0.006 0.000 0.293 542 G HA3 0.476 4.440 3.960 0.006 0.000 0.293 542 G C -3.413 171.507 174.900 0.034 0.000 1.298 542 G CA -0.410 44.718 45.100 0.048 0.000 0.868 542 G HN 0.703 nan 8.290 nan 0.000 0.540 543 P HA 0.462 nan 4.420 nan 0.000 0.275 543 P C -0.816 176.521 177.300 0.062 0.000 1.228 543 P CA -0.320 62.805 63.100 0.042 0.000 0.786 543 P CB 1.796 33.504 31.700 0.014 0.000 0.927 544 L N 4.218 125.507 121.223 0.111 0.000 2.262 544 L HA 0.286 4.630 4.340 0.006 0.000 0.288 544 L C -0.624 176.340 176.870 0.156 0.000 1.035 544 L CA -0.488 54.432 54.840 0.134 0.000 0.820 544 L CB -0.000 42.160 42.059 0.170 0.000 1.204 544 L HN 0.364 nan 8.230 nan 0.000 0.424 545 C N 6.347 125.703 119.300 0.093 0.000 2.289 545 C HA 0.543 5.007 4.460 0.006 0.000 0.340 545 C C -0.037 175.016 174.990 0.104 0.000 1.152 545 C CA -0.651 58.410 59.018 0.070 0.000 1.650 545 C CB -1.031 26.729 27.740 0.034 0.000 2.203 545 C HN 0.676 nan 8.230 nan 0.000 0.511 546 L N 4.247 125.570 121.223 0.167 0.000 2.409 546 L HA 0.466 4.809 4.340 0.006 0.000 0.272 546 L C -0.144 176.832 176.870 0.178 0.000 0.980 546 L CA 0.506 55.458 54.840 0.187 0.000 0.826 546 L CB 0.951 43.164 42.059 0.256 0.000 1.268 546 L HN 0.684 nan 8.230 nan 0.000 0.407 547 D N 4.147 124.612 120.400 0.108 0.000 2.689 547 D HA -0.245 4.399 4.640 0.006 0.000 0.237 547 D C 0.136 176.472 176.300 0.060 0.000 1.148 547 D CA 1.280 55.331 54.000 0.084 0.000 0.656 547 D CB -0.454 40.407 40.800 0.102 0.000 1.050 547 D HN 0.971 nan 8.370 nan 0.000 0.426 548 E N -2.108 118.114 120.200 0.037 0.000 2.791 548 E HA -0.271 4.083 4.350 0.006 0.000 0.271 548 E C 0.073 176.651 176.600 -0.037 0.000 1.044 548 E CA 1.181 57.583 56.400 0.004 0.000 0.814 548 E CB -0.596 29.106 29.700 0.004 0.000 1.400 548 E HN 0.532 nan 8.360 nan 0.000 0.423 549 K N 0.024 120.387 120.400 -0.062 0.000 2.395 549 K HA 0.568 4.892 4.320 0.006 0.000 0.245 549 K C -0.562 175.857 176.600 -0.302 0.000 1.017 549 K CA -0.781 55.364 56.287 -0.236 0.000 0.852 549 K CB 1.798 34.070 32.500 -0.380 0.000 1.311 549 K HN -0.053 nan 8.250 nan 0.000 0.452 550 E N 1.071 120.991 120.200 -0.466 0.000 2.199 550 E HA 0.365 4.719 4.350 0.006 0.000 0.265 550 E C -1.430 174.877 176.600 -0.488 0.000 0.882 550 E CA -0.519 55.695 56.400 -0.311 0.000 0.759 550 E CB 1.330 30.936 29.700 -0.156 0.000 1.148 550 E HN 0.245 nan 8.360 nan 0.000 0.412 551 F N 1.364 121.315 119.950 0.002 0.000 2.532 551 F HA 0.293 4.824 4.527 0.007 0.000 0.321 551 F C 0.246 176.047 175.800 0.002 0.000 1.089 551 F CA -1.022 56.979 58.000 0.002 0.000 0.926 551 F CB 1.729 40.731 39.000 0.002 0.000 1.168 551 F HN 0.119 nan 8.300 nan 0.000 0.459 552 Q N 3.088 123.002 119.800 0.191 0.000 2.431 552 Q HA 0.350 4.694 4.340 0.006 0.000 0.249 552 Q C -0.838 175.227 176.000 0.108 0.000 1.025 552 Q CA -0.489 55.379 55.803 0.108 0.000 0.835 552 Q CB 1.860 30.636 28.738 0.064 0.000 1.207 552 Q HN 0.393 nan 8.270 nan 0.000 0.490 553 V N 5.662 125.628 119.914 0.086 0.000 2.385 553 V HA 0.249 4.373 4.120 0.006 0.000 0.269 553 V C -1.888 174.227 176.094 0.035 0.000 1.043 553 V CA -1.542 60.790 62.300 0.053 0.000 0.906 553 V CB 0.854 32.697 31.823 0.034 0.000 0.995 553 V HN 0.511 nan 8.190 nan 0.000 0.467 554 P HA 0.354 nan 4.420 nan 0.000 0.281 554 P C -0.915 176.398 177.300 0.022 0.000 1.252 554 P CA -0.288 62.826 63.100 0.025 0.000 0.778 554 P CB 0.956 32.669 31.700 0.022 0.000 0.895 555 M N 2.616 122.229 119.600 0.021 0.000 2.106 555 M HA 0.439 4.923 4.480 0.006 0.000 0.288 555 M C -0.393 175.919 176.300 0.020 0.000 0.941 555 M CA -0.629 54.682 55.300 0.019 0.000 0.934 555 M CB 2.429 35.036 32.600 0.012 0.000 1.551 555 M HN 0.284 nan 8.290 nan 0.000 0.437 556 A N 2.635 125.469 122.820 0.025 0.000 2.279 556 A HA 0.752 5.076 4.320 0.006 0.000 0.306 556 A C -0.134 177.463 177.584 0.022 0.000 1.300 556 A CA -0.151 51.901 52.037 0.026 0.000 0.925 556 A CB 0.538 19.557 19.000 0.032 0.000 1.152 556 A HN 0.752 nan 8.150 nan 0.000 0.544 557 T N 0.125 114.690 114.554 0.019 0.000 2.802 557 T HA 0.530 4.884 4.350 0.006 0.000 0.311 557 T C 0.409 175.119 174.700 0.015 0.000 1.405 557 T CA 0.372 62.481 62.100 0.015 0.000 1.016 557 T CB 1.328 70.203 68.868 0.012 0.000 1.352 557 T HN 1.061 nan 8.240 nan 0.000 0.498 558 T N -0.921 113.641 114.554 0.013 0.000 3.145 558 T HA 0.391 4.745 4.350 0.006 0.000 0.281 558 T C 0.185 174.891 174.700 0.009 0.000 1.003 558 T CA -0.295 61.811 62.100 0.011 0.000 0.901 558 T CB -0.005 68.869 68.868 0.009 0.000 1.112 558 T HN 0.553 nan 8.240 nan 0.000 0.535 559 E N 1.483 121.690 120.200 0.012 0.000 2.130 559 E HA 0.511 4.865 4.350 0.006 0.000 0.284 559 E C 0.498 177.107 176.600 0.015 0.000 1.018 559 E CA -0.753 55.655 56.400 0.013 0.000 0.817 559 E CB 0.559 30.271 29.700 0.019 0.000 1.078 559 E HN 0.505 nan 8.360 nan 0.000 0.396 560 G N 2.522 111.328 108.800 0.011 0.000 2.380 560 G HA2 0.086 4.050 3.960 0.006 0.000 0.242 560 G HA3 0.086 4.050 3.960 0.006 0.000 0.242 560 G C 0.542 175.450 174.900 0.013 0.000 1.298 560 G CA -0.017 45.089 45.100 0.010 0.000 0.878 560 G HN 0.939 nan 8.290 nan 0.000 0.542 561 C N 0.960 120.268 119.300 0.014 0.000 5.189 561 C HA -0.193 4.271 4.460 0.006 0.000 0.253 561 C C 2.296 177.304 174.990 0.029 0.000 1.601 561 C CA 0.542 59.570 59.018 0.017 0.000 1.533 561 C CB -2.088 25.658 27.740 0.009 0.000 2.164 561 C HN 0.849 nan 8.230 nan 0.000 0.604 562 L N 1.581 122.826 121.223 0.037 0.000 2.017 562 L HA -0.020 4.324 4.340 0.006 0.000 0.208 562 L C 2.285 179.183 176.870 0.047 0.000 1.073 562 L CA 2.629 57.504 54.840 0.058 0.000 0.745 562 L CB -0.636 41.454 42.059 0.052 0.000 0.894 562 L HN 0.317 nan 8.230 nan 0.000 0.432 563 V N 0.261 120.193 119.914 0.030 0.000 2.343 563 V HA -0.272 3.852 4.120 0.006 0.000 0.247 563 V C 2.823 178.933 176.094 0.026 0.000 1.051 563 V CA 1.601 63.915 62.300 0.025 0.000 1.036 563 V CB -1.422 30.413 31.823 0.020 0.000 0.654 563 V HN 0.620 nan 8.190 nan 0.000 0.451 564 A N -0.713 122.122 122.820 0.025 0.000 1.877 564 A HA -0.240 4.084 4.320 0.006 0.000 0.216 564 A C 2.565 180.164 177.584 0.026 0.000 1.186 564 A CA 2.266 54.316 52.037 0.022 0.000 0.620 564 A CB -0.839 18.171 19.000 0.016 0.000 0.822 564 A HN 0.472 nan 8.150 nan 0.000 0.443 565 S N -1.007 114.713 115.700 0.034 0.000 2.368 565 S HA -0.139 4.335 4.470 0.006 0.000 0.225 565 S C 2.046 176.677 174.600 0.051 0.000 1.030 565 S CA 2.173 60.397 58.200 0.041 0.000 0.999 565 S CB -0.571 62.660 63.200 0.052 0.000 0.844 565 S HN 0.634 nan 8.310 nan 0.000 0.459 566 T N 1.710 116.297 114.554 0.055 0.000 2.821 566 T HA -0.052 4.302 4.350 0.006 0.000 0.267 566 T C 1.737 176.456 174.700 0.032 0.000 1.046 566 T CA 1.466 63.592 62.100 0.044 0.000 1.139 566 T CB -0.618 68.265 68.868 0.026 0.000 0.871 566 T HN 0.476 nan 8.240 nan 0.000 0.454 567 N N 1.026 119.744 118.700 0.029 0.000 2.120 567 N HA -0.078 4.666 4.740 0.006 0.000 0.188 567 N C 1.915 177.439 175.510 0.024 0.000 1.024 567 N CA 1.080 54.145 53.050 0.025 0.000 0.852 567 N CB -0.154 38.347 38.487 0.023 0.000 1.003 567 N HN 0.303 nan 8.380 nan 0.000 0.424 568 R N -0.488 120.026 120.500 0.023 0.000 2.096 568 R HA -0.061 4.283 4.340 0.006 0.000 0.235 568 R C 2.091 178.403 176.300 0.020 0.000 1.127 568 R CA 1.629 57.740 56.100 0.019 0.000 0.968 568 R CB -0.676 29.635 30.300 0.017 0.000 0.861 568 R HN 0.315 nan 8.270 nan 0.000 0.440 569 G N 0.173 108.989 108.800 0.026 0.000 2.418 569 G HA2 -0.278 3.686 3.960 0.006 0.000 0.217 569 G HA3 -0.278 3.686 3.960 0.006 0.000 0.217 569 G C 1.546 176.459 174.900 0.021 0.000 1.158 569 G CA 0.934 46.049 45.100 0.025 0.000 0.771 569 G HN 0.436 nan 8.290 nan 0.000 0.545 570 C N -0.077 119.237 119.300 0.024 0.000 2.413 570 C HA 0.012 4.476 4.460 0.006 0.000 0.276 570 C C 2.862 177.866 174.990 0.024 0.000 1.248 570 C CA 1.026 60.060 59.018 0.028 0.000 1.742 570 C CB -0.766 26.994 27.740 0.034 0.000 2.017 570 C HN 0.553 nan 8.230 nan 0.000 0.481 571 R N 1.701 122.213 120.500 0.021 0.000 2.080 571 R HA -0.094 4.249 4.340 0.006 0.000 0.236 571 R C 2.179 178.488 176.300 0.015 0.000 1.137 571 R CA 2.198 58.308 56.100 0.017 0.000 0.943 571 R CB -0.753 29.556 30.300 0.015 0.000 0.846 571 R HN 0.422 nan 8.270 nan 0.000 0.431 572 A N 0.419 123.247 122.820 0.014 0.000 1.940 572 A HA -0.127 4.197 4.320 0.006 0.000 0.219 572 A C 2.304 179.895 177.584 0.012 0.000 1.176 572 A CA 1.758 53.802 52.037 0.012 0.000 0.631 572 A CB -0.634 18.372 19.000 0.010 0.000 0.814 572 A HN 0.416 nan 8.150 nan 0.000 0.446 573 I N -0.552 120.025 120.570 0.013 0.000 2.202 573 I HA -0.174 4.000 4.170 0.006 0.000 0.242 573 I C 2.726 178.854 176.117 0.018 0.000 1.091 573 I CA 1.084 62.392 61.300 0.013 0.000 1.368 573 I CB -0.683 37.327 38.000 0.015 0.000 1.058 573 I HN 0.399 nan 8.210 nan 0.000 0.410 574 G N 1.088 109.900 108.800 0.019 0.000 2.440 574 G HA2 -0.196 3.768 3.960 0.006 0.000 0.218 574 G HA3 -0.196 3.768 3.960 0.006 0.000 0.218 574 G C 1.672 176.580 174.900 0.014 0.000 1.154 574 G CA 0.460 45.571 45.100 0.018 0.000 0.767 574 G HN 0.287 nan 8.290 nan 0.000 0.552 575 L N 0.780 122.011 121.223 0.013 0.000 2.465 575 L HA 0.103 4.447 4.340 0.006 0.000 0.224 575 L C 2.648 179.526 176.870 0.013 0.000 1.145 575 L CA 0.514 55.361 54.840 0.012 0.000 0.834 575 L CB -0.027 42.038 42.059 0.011 0.000 0.944 575 L HN 0.332 nan 8.230 nan 0.000 0.451 576 G N -1.456 107.353 108.800 0.015 0.000 3.088 576 G HA2 0.306 4.270 3.960 0.006 0.000 0.217 576 G HA3 0.306 4.270 3.960 0.006 0.000 0.217 576 G C 1.155 176.068 174.900 0.021 0.000 1.159 576 G CA 0.452 45.563 45.100 0.019 0.000 0.760 576 G HN 0.422 nan 8.290 nan 0.000 0.550 577 G N -1.307 107.504 108.800 0.019 0.000 2.141 577 G HA2 0.321 4.285 3.960 0.006 0.000 0.231 577 G HA3 0.321 4.285 3.960 0.006 0.000 0.231 577 G C 0.880 175.794 174.900 0.022 0.000 0.984 577 G CA 0.436 45.548 45.100 0.019 0.000 0.660 577 G HN 2.068 nan 8.290 nan 0.000 0.525 578 G N -1.283 107.532 108.800 0.024 0.000 2.781 578 G HA2 0.471 4.435 3.960 0.006 0.000 0.683 578 G HA3 0.471 4.435 3.960 0.006 0.000 0.683 578 G C 0.106 175.025 174.900 0.031 0.000 1.390 578 G CA 0.763 45.881 45.100 0.030 0.000 0.850 578 G HN 2.251 nan 8.290 nan 0.000 0.557 579 A N -0.112 122.731 122.820 0.038 0.000 2.330 579 A HA 0.964 5.288 4.320 0.006 0.000 0.329 579 A C 0.333 177.943 177.584 0.042 0.000 1.135 579 A CA 0.487 52.542 52.037 0.031 0.000 0.817 579 A CB 1.681 20.694 19.000 0.021 0.000 1.269 579 A HN 1.912 nan 8.150 nan 0.000 0.469 580 S N 0.239 115.961 115.700 0.036 0.000 2.536 580 S HA 0.810 5.283 4.470 0.006 0.000 0.298 580 S C -0.274 174.345 174.600 0.031 0.000 1.083 580 S CA -0.315 57.910 58.200 0.041 0.000 0.995 580 S CB 1.562 64.790 63.200 0.045 0.000 1.058 580 S HN 1.408 nan 8.310 nan 0.000 0.488 581 S N 2.039 117.757 115.700 0.030 0.000 2.588 581 S HA 0.810 5.284 4.470 0.006 0.000 0.275 581 S C -1.578 173.032 174.600 0.017 0.000 1.130 581 S CA -1.115 57.096 58.200 0.018 0.000 0.855 581 S CB 1.577 64.781 63.200 0.007 0.000 1.116 581 S HN 0.512 nan 8.310 nan 0.000 0.472 582 R N 0.806 121.311 120.500 0.008 0.000 2.651 582 R HA 0.553 4.897 4.340 0.006 0.000 0.278 582 R C -1.570 174.727 176.300 -0.004 0.000 1.010 582 R CA -0.728 55.375 56.100 0.005 0.000 0.896 582 R CB 1.916 32.219 30.300 0.005 0.000 1.211 582 R HN 0.625 nan 8.270 nan 0.000 0.456 583 V N 4.912 124.824 119.914 -0.004 0.000 2.406 583 V HA 0.199 4.323 4.120 0.006 0.000 0.272 583 V C 1.500 177.586 176.094 -0.013 0.000 1.043 583 V CA -0.098 62.196 62.300 -0.009 0.000 0.915 583 V CB 1.180 32.999 31.823 -0.006 0.000 0.988 583 V HN 0.622 nan 8.190 nan 0.000 0.466 584 L N 4.083 125.293 121.223 -0.022 0.000 2.354 584 L HA 0.514 4.858 4.340 0.006 0.000 0.212 584 L C 0.888 177.740 176.870 -0.030 0.000 1.091 584 L CA 0.791 55.613 54.840 -0.029 0.000 0.828 584 L CB -0.028 42.004 42.059 -0.045 0.000 0.973 584 L HN 0.726 nan 8.230 nan 0.000 0.461 585 A N -0.791 122.013 122.820 -0.027 0.000 2.604 585 A HA 0.602 4.926 4.320 0.006 0.000 0.295 585 A C -1.945 175.632 177.584 -0.012 0.000 1.067 585 A CA -0.421 51.602 52.037 -0.023 0.000 0.683 585 A CB 1.774 20.752 19.000 -0.037 0.000 1.281 585 A HN -0.043 nan 8.150 nan 0.000 0.407 586 D N -0.109 120.290 120.400 -0.002 0.000 2.763 586 D HA 0.583 5.227 4.640 0.006 0.000 0.235 586 D C -0.510 175.802 176.300 0.020 0.000 1.334 586 D CA 0.840 54.845 54.000 0.009 0.000 0.950 586 D CB 1.595 42.403 40.800 0.013 0.000 1.433 586 D HN 1.479 nan 8.370 nan 0.000 0.580 587 G N 2.552 111.367 108.800 0.026 0.000 1.895 587 G HA2 0.358 4.322 3.960 0.006 0.000 0.302 587 G HA3 0.358 4.322 3.960 0.006 0.000 0.302 587 G C -0.869 174.061 174.900 0.051 0.000 1.691 587 G CA -0.896 44.230 45.100 0.043 0.000 0.929 587 G HN 0.360 nan 8.290 nan 0.000 0.629 588 M N 2.347 121.990 119.600 0.071 0.000 2.226 588 M HA 0.752 5.235 4.480 0.006 0.000 0.324 588 M C 0.792 177.158 176.300 0.109 0.000 1.112 588 M CA -0.233 55.115 55.300 0.081 0.000 1.176 588 M CB 0.831 33.483 32.600 0.085 0.000 1.430 588 M HN 0.931 nan 8.290 nan 0.000 0.462 589 T N 1.355 115.976 114.554 0.112 0.000 2.901 589 T HA 0.869 5.223 4.350 0.006 0.000 0.293 589 T C -1.109 173.694 174.700 0.172 0.000 1.084 589 T CA -1.022 61.166 62.100 0.147 0.000 1.008 589 T CB 1.714 70.645 68.868 0.105 0.000 1.170 589 T HN 0.755 nan 8.240 nan 0.000 0.509 590 R N -0.086 120.558 120.500 0.241 0.000 2.522 590 R HA 0.669 5.013 4.340 0.006 0.000 0.283 590 R C -0.532 175.972 176.300 0.340 0.000 1.074 590 R CA -0.445 55.798 56.100 0.238 0.000 0.925 590 R CB 1.647 32.067 30.300 0.200 0.000 1.205 590 R HN 1.154 nan 8.270 nan 0.000 0.436 591 G N 5.506 114.495 108.800 0.315 0.000 4.106 591 G HA2 0.351 4.315 3.960 0.006 0.000 0.344 591 G HA3 0.351 4.315 3.960 0.006 0.000 0.344 591 G C -2.512 172.619 174.900 0.384 0.000 1.477 591 G CA -1.207 44.148 45.100 0.425 0.000 1.068 591 G HN 0.463 nan 8.290 nan 0.000 0.488 592 P HA 0.226 nan 4.420 nan 0.000 0.272 592 P C -0.316 177.061 177.300 0.129 0.000 1.240 592 P CA -0.266 62.959 63.100 0.208 0.000 0.791 592 P CB 2.411 34.220 31.700 0.181 0.000 0.978 593 V N 2.879 122.793 119.914 0.000 0.000 2.448 593 V HA 0.451 4.575 4.120 0.006 0.000 0.295 593 V C -0.213 175.765 176.094 -0.193 0.000 1.025 593 V CA -0.722 61.412 62.300 -0.277 0.000 0.859 593 V CB 1.436 33.036 31.823 -0.371 0.000 0.988 593 V HN 0.458 nan 8.190 nan 0.000 0.431 594 V N 4.938 124.714 119.914 -0.230 0.000 3.019 594 V HA 0.788 4.912 4.120 0.006 0.000 0.317 594 V C -0.513 175.484 176.094 -0.162 0.000 1.094 594 V CA -1.009 61.214 62.300 -0.129 0.000 1.000 594 V CB 2.148 33.937 31.823 -0.058 0.000 1.060 594 V HN 0.914 nan 8.190 nan 0.000 0.443 595 R N 2.102 122.546 120.500 -0.094 0.000 2.686 595 R HA 0.704 5.047 4.340 0.006 0.000 0.283 595 R C -1.634 174.636 176.300 -0.050 0.000 0.978 595 R CA -0.834 55.217 56.100 -0.081 0.000 0.897 595 R CB 2.122 32.389 30.300 -0.056 0.000 1.192 595 R HN 0.562 nan 8.270 nan 0.000 0.457 596 L N 2.362 123.552 121.223 -0.056 0.000 2.304 596 L HA 0.441 4.784 4.340 0.006 0.000 0.268 596 L C -1.608 175.249 176.870 -0.022 0.000 1.010 596 L CA -2.432 52.385 54.840 -0.039 0.000 0.813 596 L CB 1.574 43.592 42.059 -0.068 0.000 1.315 596 L HN 0.314 nan 8.230 nan 0.000 0.445 597 P HA -0.039 nan 4.420 nan 0.000 0.217 597 P C -0.059 177.238 177.300 -0.005 0.000 1.150 597 P CA 1.314 64.413 63.100 -0.002 0.000 0.832 597 P CB 0.341 32.044 31.700 0.005 0.000 0.787 598 R N -2.592 117.903 120.500 -0.009 0.000 2.867 598 R HA 0.554 4.897 4.340 0.006 0.000 0.268 598 R C 0.856 177.146 176.300 -0.018 0.000 1.014 598 R CA -0.573 55.522 56.100 -0.009 0.000 0.946 598 R CB 0.492 30.791 30.300 -0.002 0.000 1.208 598 R HN -0.161 nan 8.270 nan 0.000 0.477 599 A N 0.332 123.144 122.820 -0.014 0.000 1.972 599 A HA -0.126 4.198 4.320 0.006 0.000 0.219 599 A C 1.835 179.407 177.584 -0.019 0.000 1.169 599 A CA 1.584 53.611 52.037 -0.018 0.000 0.635 599 A CB -0.650 18.345 19.000 -0.009 0.000 0.810 599 A HN 0.718 nan 8.150 nan 0.000 0.446 600 C N -0.173 119.121 119.300 -0.010 0.000 2.422 600 C HA -0.085 4.378 4.460 0.006 0.000 0.279 600 C C 2.244 177.228 174.990 -0.009 0.000 1.305 600 C CA 1.008 60.024 59.018 -0.004 0.000 1.757 600 C CB -1.026 26.717 27.740 0.006 0.000 1.962 600 C HN 0.600 nan 8.230 nan 0.000 0.499 601 D N 1.032 121.422 120.400 -0.018 0.000 2.137 601 D HA -0.074 4.570 4.640 0.006 0.000 0.202 601 D C 2.313 178.552 176.300 -0.103 0.000 0.970 601 D CA 1.767 55.748 54.000 -0.032 0.000 0.837 601 D CB -0.587 40.202 40.800 -0.018 0.000 0.981 601 D HN 0.605 nan 8.370 nan 0.000 0.475 602 S N 1.226 116.868 115.700 -0.097 0.000 2.382 602 S HA -0.077 4.397 4.470 0.006 0.000 0.228 602 S C 2.212 176.739 174.600 -0.121 0.000 1.027 602 S CA 1.113 59.233 58.200 -0.134 0.000 0.991 602 S CB -0.326 62.814 63.200 -0.101 0.000 0.823 602 S HN 0.239 nan 8.310 nan 0.000 0.469 603 A N 1.776 124.553 122.820 -0.072 0.000 1.933 603 A HA -0.091 4.233 4.320 0.006 0.000 0.218 603 A C 2.197 179.759 177.584 -0.038 0.000 1.175 603 A CA 1.532 53.542 52.037 -0.045 0.000 0.628 603 A CB -0.780 18.208 19.000 -0.020 0.000 0.814 603 A HN 0.685 nan 8.150 nan 0.000 0.444 604 E N -0.147 120.028 120.200 -0.041 0.000 2.077 604 E HA -0.130 4.224 4.350 0.006 0.000 0.193 604 E C 1.827 178.390 176.600 -0.060 0.000 0.989 604 E CA 1.436 57.841 56.400 0.008 0.000 0.800 604 E CB -0.092 29.643 29.700 0.059 0.000 0.746 604 E HN 0.335 nan 8.360 nan 0.000 0.452 605 V N 1.569 121.286 119.914 -0.328 0.000 2.427 605 V HA -0.230 3.893 4.120 0.006 0.000 0.248 605 V C 2.502 178.523 176.094 -0.122 0.000 1.051 605 V CA 1.958 63.922 62.300 -0.561 0.000 1.048 605 V CB -0.511 30.853 31.823 -0.765 0.000 0.666 605 V HN 0.265 nan 8.190 nan 0.000 0.456 606 K N 0.450 120.798 120.400 -0.087 0.000 2.026 606 K HA -0.172 4.152 4.320 0.006 0.000 0.208 606 K C 2.206 178.821 176.600 0.026 0.000 1.048 606 K CA 1.609 57.877 56.287 -0.032 0.000 0.929 606 K CB -0.305 32.163 32.500 -0.053 0.000 0.713 606 K HN 0.416 nan 8.250 nan 0.000 0.439 607 A N 0.361 123.209 122.820 0.047 0.000 1.933 607 A HA -0.189 4.135 4.320 0.006 0.000 0.218 607 A C 1.905 179.568 177.584 0.132 0.000 1.175 607 A CA 1.354 53.433 52.037 0.070 0.000 0.628 607 A CB -0.989 18.055 19.000 0.074 0.000 0.814 607 A HN 0.721 nan 8.150 nan 0.000 0.444 608 W N 0.488 121.793 121.300 0.009 0.000 2.381 608 W HA -0.098 4.565 4.660 0.004 0.000 0.301 608 W C 1.649 178.181 176.519 0.022 0.000 1.205 608 W CA 1.694 59.074 57.345 0.058 0.000 1.285 608 W CB -0.181 29.396 29.460 0.194 0.000 1.133 608 W HN 0.240 nan 8.180 nan 0.000 0.521 609 L N 0.403 121.804 121.223 0.296 0.000 2.201 609 L HA -0.161 4.183 4.340 0.006 0.000 0.212 609 L C 1.927 178.796 176.870 -0.002 0.000 1.105 609 L CA 1.411 56.338 54.840 0.144 0.000 0.775 609 L CB -0.609 41.543 42.059 0.155 0.000 0.913 609 L HN 0.017 nan 8.230 nan 0.000 0.440 610 E N -0.755 119.429 120.200 -0.026 0.000 2.481 610 E HA -0.035 4.319 4.350 0.006 0.000 0.195 610 E C 0.771 177.312 176.600 -0.100 0.000 1.047 610 E CA 0.288 56.649 56.400 -0.065 0.000 0.867 610 E CB 0.127 29.795 29.700 -0.053 0.000 0.858 610 E HN 0.469 nan 8.360 nan 0.000 0.513 611 T N -1.306 113.161 114.554 -0.145 0.000 2.899 611 T HA 0.083 4.437 4.350 0.006 0.000 0.295 611 T C 1.503 176.107 174.700 -0.160 0.000 1.033 611 T CA -0.152 61.847 62.100 -0.169 0.000 1.084 611 T CB 1.715 70.437 68.868 -0.244 0.000 0.979 611 T HN 0.013 nan 8.240 nan 0.000 0.532 612 S N 1.165 116.795 115.700 -0.115 0.000 2.368 612 S HA -0.194 4.280 4.470 0.006 0.000 0.225 612 S C 1.797 176.354 174.600 -0.071 0.000 1.030 612 S CA 0.963 59.128 58.200 -0.059 0.000 0.999 612 S CB -0.623 62.550 63.200 -0.046 0.000 0.844 612 S HN 0.893 nan 8.310 nan 0.000 0.459 613 E N 2.059 122.163 120.200 -0.159 0.000 2.072 613 E HA -0.061 4.293 4.350 0.006 0.000 0.191 613 E C 2.264 178.638 176.600 -0.377 0.000 0.985 613 E CA 1.307 57.589 56.400 -0.198 0.000 0.801 613 E CB -1.325 28.271 29.700 -0.174 0.000 0.750 613 E HN 0.584 nan 8.360 nan 0.000 0.452 614 G N 0.980 109.358 108.800 -0.703 0.000 2.446 614 G HA2 -0.296 3.668 3.960 0.006 0.000 0.217 614 G HA3 -0.296 3.668 3.960 0.006 0.000 0.217 614 G C 1.404 175.961 174.900 -0.572 0.000 1.168 614 G CA 0.875 45.194 45.100 -1.302 0.000 0.771 614 G HN 0.329 nan 8.290 nan 0.000 0.551 615 F N 2.440 122.161 119.950 -0.381 0.000 2.134 615 F HA 0.106 4.637 4.527 0.006 0.000 0.299 615 F C 2.770 178.507 175.800 -0.104 0.000 1.097 615 F CA 1.254 59.143 58.000 -0.184 0.000 1.264 615 F CB -0.296 38.612 39.000 -0.153 0.000 1.001 615 F HN 0.230 nan 8.300 nan 0.000 0.479 616 A N 0.380 123.120 122.820 -0.132 0.000 1.883 616 A HA -0.189 4.135 4.320 0.006 0.000 0.217 616 A C 2.358 179.853 177.584 -0.149 0.000 1.186 616 A CA 2.674 54.630 52.037 -0.135 0.000 0.624 616 A CB -1.706 17.278 19.000 -0.026 0.000 0.822 616 A HN 0.522 nan 8.150 nan 0.000 0.444 617 V N -1.874 117.974 119.914 -0.110 0.000 2.358 617 V HA -0.163 3.960 4.120 0.006 0.000 0.246 617 V C 2.145 178.262 176.094 0.038 0.000 1.047 617 V CA 1.691 63.997 62.300 0.010 0.000 1.035 617 V CB -0.891 30.995 31.823 0.105 0.000 0.658 617 V HN 0.392 nan 8.190 nan 0.000 0.452 618 I N 1.007 121.578 120.570 0.002 0.000 2.226 618 I HA -0.207 3.967 4.170 0.006 0.000 0.245 618 I C 2.623 178.743 176.117 0.006 0.000 1.100 618 I CA 2.416 63.768 61.300 0.087 0.000 1.374 618 I CB -1.301 36.765 38.000 0.111 0.000 1.057 618 I HN 0.512 nan 8.210 nan 0.000 0.413 619 K N 1.211 121.440 120.400 -0.285 0.000 2.057 619 K HA -0.237 4.086 4.320 0.006 0.000 0.207 619 K C 2.128 178.716 176.600 -0.021 0.000 1.049 619 K CA 1.696 57.818 56.287 -0.275 0.000 0.931 619 K CB -0.124 32.031 32.500 -0.575 0.000 0.714 619 K HN 0.298 nan 8.250 nan 0.000 0.440 620 E N 0.001 120.186 120.200 -0.025 0.000 2.058 620 E HA -0.248 4.105 4.350 0.006 0.000 0.194 620 E C 1.785 178.431 176.600 0.076 0.000 0.997 620 E CA 1.374 57.794 56.400 0.034 0.000 0.801 620 E CB -0.213 29.509 29.700 0.037 0.000 0.746 620 E HN 0.449 nan 8.360 nan 0.000 0.450 621 A N 0.485 123.367 122.820 0.105 0.000 1.873 621 A HA -0.151 4.172 4.320 0.006 0.000 0.215 621 A C 2.048 179.704 177.584 0.120 0.000 1.186 621 A CA 1.288 53.393 52.037 0.113 0.000 0.616 621 A CB -0.968 18.119 19.000 0.145 0.000 0.823 621 A HN 0.510 nan 8.150 nan 0.000 0.442 622 F N 1.303 121.266 119.950 0.023 0.000 2.069 622 F HA -0.218 4.313 4.527 0.007 0.000 0.298 622 F C 1.536 177.344 175.800 0.013 0.000 1.113 622 F CA 2.225 60.236 58.000 0.017 0.000 1.214 622 F CB -0.100 38.938 39.000 0.063 0.000 0.978 622 F HN 0.241 nan 8.300 nan 0.000 0.474 623 D N -0.419 120.166 120.400 0.309 0.000 2.378 623 D HA -0.110 4.534 4.640 0.006 0.000 0.222 623 D C 2.329 178.662 176.300 0.056 0.000 0.980 623 D CA 1.143 55.256 54.000 0.189 0.000 0.907 623 D CB -0.500 40.398 40.800 0.163 0.000 0.899 623 D HN 0.383 nan 8.370 nan 0.000 0.527 624 S N -0.455 115.260 115.700 0.025 0.000 2.522 624 S HA -0.093 4.381 4.470 0.006 0.000 0.227 624 S C 1.859 176.435 174.600 -0.039 0.000 0.986 624 S CA 1.081 59.278 58.200 -0.005 0.000 0.929 624 S CB -0.466 62.737 63.200 0.005 0.000 0.769 624 S HN 0.285 nan 8.310 nan 0.000 0.529 625 T N -1.772 112.734 114.554 -0.081 0.000 3.088 625 T HA 0.297 4.651 4.350 0.006 0.000 0.259 625 T C 0.615 175.266 174.700 -0.081 0.000 1.122 625 T CA 0.418 62.454 62.100 -0.106 0.000 1.095 625 T CB -0.137 68.613 68.868 -0.197 0.000 0.930 625 T HN 0.375 nan 8.240 nan 0.000 0.508 626 S N -0.989 114.675 115.700 -0.061 0.000 2.552 626 S HA 0.509 4.983 4.470 0.006 0.000 0.272 626 S C -0.226 174.333 174.600 -0.068 0.000 1.150 626 S CA -0.858 57.318 58.200 -0.040 0.000 0.849 626 S CB 1.455 64.665 63.200 0.017 0.000 1.113 626 S HN 0.081 nan 8.310 nan 0.000 0.458 627 R N 1.343 121.732 120.500 -0.184 0.000 2.189 627 R HA 0.276 4.620 4.340 0.006 0.000 0.218 627 R C 1.024 177.093 176.300 -0.386 0.000 1.074 627 R CA 1.579 57.470 56.100 -0.348 0.000 0.991 627 R CB -0.354 29.602 30.300 -0.574 0.000 0.883 627 R HN 0.662 nan 8.270 nan 0.000 0.457 628 F N -0.337 119.632 119.950 0.032 0.000 2.714 628 F HA 0.346 4.877 4.527 0.006 0.000 0.294 628 F C 0.911 176.760 175.800 0.082 0.000 1.120 628 F CA -0.344 57.685 58.000 0.047 0.000 1.398 628 F CB 0.167 39.189 39.000 0.036 0.000 1.120 628 F HN -0.136 nan 8.300 nan 0.000 0.589 629 A N 1.868 124.829 122.820 0.234 0.000 2.410 629 A HA 0.450 4.774 4.320 0.006 0.000 0.292 629 A C -0.036 177.736 177.584 0.314 0.000 1.232 629 A CA -0.246 51.961 52.037 0.283 0.000 0.893 629 A CB -0.138 18.965 19.000 0.171 0.000 1.131 629 A HN 0.068 nan 8.150 nan 0.000 0.530 630 R N 2.857 123.533 120.500 0.292 0.000 2.422 630 R HA 0.254 4.597 4.340 0.006 0.000 0.307 630 R C -1.185 175.195 176.300 0.134 0.000 1.004 630 R CA -0.888 55.334 56.100 0.205 0.000 0.882 630 R CB 1.101 31.488 30.300 0.144 0.000 1.164 630 R HN 0.654 nan 8.270 nan 0.000 0.489 631 L N 3.336 124.580 121.223 0.036 0.000 2.477 631 L HA 0.029 4.373 4.340 0.006 0.000 0.272 631 L C 1.090 178.001 176.870 0.067 0.000 1.157 631 L CA 0.943 55.677 54.840 -0.176 0.000 0.889 631 L CB 0.694 42.499 42.059 -0.424 0.000 1.158 631 L HN 0.545 nan 8.230 nan 0.000 0.473 632 Q N 4.181 124.024 119.800 0.072 0.000 2.107 632 Q HA 0.110 4.454 4.340 0.006 0.000 0.195 632 Q C -0.243 175.834 176.000 0.129 0.000 0.964 632 Q CA 1.208 57.078 55.803 0.111 0.000 0.833 632 Q CB 0.233 28.996 28.738 0.041 0.000 0.910 632 Q HN 0.747 nan 8.270 nan 0.000 0.465 633 K N -1.382 119.073 120.400 0.091 0.000 2.556 633 K HA 0.577 4.900 4.320 0.006 0.000 0.289 633 K C -1.777 174.852 176.600 0.049 0.000 1.040 633 K CA -0.879 55.395 56.287 -0.022 0.000 0.894 633 K CB 1.022 33.450 32.500 -0.121 0.000 1.547 633 K HN -0.155 nan 8.250 nan 0.000 0.417 634 L N 1.486 122.699 121.223 -0.018 0.000 2.410 634 L HA 0.397 4.741 4.340 0.006 0.000 0.270 634 L C -1.356 175.515 176.870 0.002 0.000 0.983 634 L CA -0.296 54.514 54.840 -0.050 0.000 0.822 634 L CB 1.687 43.715 42.059 -0.052 0.000 1.285 634 L HN 0.787 nan 8.230 nan 0.000 0.409 635 H N 2.452 121.501 119.070 -0.036 0.000 2.539 635 H HA 0.607 5.166 4.556 0.005 0.000 0.332 635 H C -1.082 174.316 175.328 0.117 0.000 1.031 635 H CA -0.236 55.833 56.048 0.035 0.000 1.206 635 H CB 1.529 31.319 29.762 0.047 0.000 1.446 635 H HN 0.701 nan 8.280 nan 0.000 0.496 636 T N 1.646 115.999 114.554 -0.336 0.000 2.912 636 T HA 0.485 4.839 4.350 0.006 0.000 0.288 636 T C -0.386 174.158 174.700 -0.259 0.000 1.030 636 T CA -1.041 60.945 62.100 -0.189 0.000 1.020 636 T CB 1.971 70.759 68.868 -0.134 0.000 1.056 636 T HN 0.424 nan 8.240 nan 0.000 0.480 637 S N 1.547 117.148 115.700 -0.165 0.000 2.575 637 S HA 0.616 5.090 4.470 0.006 0.000 0.278 637 S C -1.034 173.540 174.600 -0.045 0.000 1.139 637 S CA -0.917 57.206 58.200 -0.128 0.000 0.954 637 S CB 0.644 63.752 63.200 -0.153 0.000 1.054 637 S HN 0.749 nan 8.310 nan 0.000 0.483 638 I N 3.397 123.955 120.570 -0.019 0.000 2.437 638 I HA 0.621 4.795 4.170 0.006 0.000 0.298 638 I C 0.117 176.262 176.117 0.048 0.000 0.984 638 I CA -0.702 60.606 61.300 0.013 0.000 1.214 638 I CB 1.791 39.780 38.000 -0.018 0.000 1.365 638 I HN 0.808 nan 8.210 nan 0.000 0.469 639 A N 5.034 127.909 122.820 0.091 0.000 2.943 639 A HA 0.649 4.972 4.320 0.006 0.000 0.327 639 A C 0.380 177.997 177.584 0.056 0.000 1.141 639 A CA 0.140 52.230 52.037 0.088 0.000 0.773 639 A CB 0.360 19.457 19.000 0.162 0.000 1.143 639 A HN 1.078 nan 8.150 nan 0.000 0.463 640 G N 2.803 111.618 108.800 0.025 0.000 2.565 640 G HA2 -0.387 3.577 3.960 0.006 0.000 0.295 640 G HA3 -0.387 3.577 3.960 0.006 0.000 0.295 640 G C 1.117 176.014 174.900 -0.005 0.000 1.165 640 G CA 0.855 45.961 45.100 0.011 0.000 0.977 640 G HN 1.551 nan 8.290 nan 0.000 0.546 641 R N 1.303 121.797 120.500 -0.011 0.000 2.310 641 R HA 0.186 4.529 4.340 0.006 0.000 0.202 641 R C 0.266 176.530 176.300 -0.059 0.000 0.933 641 R CA 0.561 56.642 56.100 -0.031 0.000 1.054 641 R CB -0.218 30.068 30.300 -0.024 0.000 0.985 641 R HN 0.371 nan 8.270 nan 0.000 0.489 642 N N 1.374 120.041 118.700 -0.055 0.000 2.524 642 N HA 0.233 4.977 4.740 0.006 0.000 0.283 642 N C -1.307 174.094 175.510 -0.183 0.000 1.142 642 N CA -0.461 52.502 53.050 -0.144 0.000 0.984 642 N CB 1.527 39.950 38.487 -0.106 0.000 1.155 642 N HN 0.099 nan 8.380 nan 0.000 0.467 643 L N 2.482 123.507 121.223 -0.330 0.000 2.406 643 L HA 0.434 4.778 4.340 0.006 0.000 0.272 643 L C -1.821 174.785 176.870 -0.440 0.000 0.980 643 L CA -0.630 54.053 54.840 -0.263 0.000 0.831 643 L CB 0.698 42.652 42.059 -0.176 0.000 1.253 643 L HN 0.416 nan 8.230 nan 0.000 0.406 644 Y N 5.642 125.810 120.300 -0.220 0.000 2.330 644 Y HA 0.644 5.197 4.550 0.005 0.000 0.336 644 Y C -0.048 175.750 175.900 -0.170 0.000 1.036 644 Y CA -0.425 57.506 58.100 -0.283 0.000 1.125 644 Y CB 1.365 39.359 38.460 -0.777 0.000 1.194 644 Y HN 0.396 nan 8.280 nan 0.000 0.469 645 I N 4.067 124.726 120.570 0.148 0.000 2.410 645 I HA 0.396 4.569 4.170 0.006 0.000 0.286 645 I C -0.371 175.927 176.117 0.300 0.000 1.009 645 I CA -0.824 60.558 61.300 0.137 0.000 1.111 645 I CB 1.738 39.767 38.000 0.048 0.000 1.262 645 I HN 0.461 nan 8.210 nan 0.000 0.443 646 R N 6.057 126.733 120.500 0.293 0.000 2.204 646 R HA 0.457 4.801 4.340 0.006 0.000 0.341 646 R C -1.365 174.991 176.300 0.093 0.000 1.035 646 R CA -0.464 55.814 56.100 0.296 0.000 0.887 646 R CB 0.513 30.967 30.300 0.258 0.000 1.114 646 R HN 0.339 nan 8.270 nan 0.000 0.473 647 F N 2.457 122.493 119.950 0.144 0.000 2.396 647 F HA 0.254 4.785 4.527 0.007 0.000 0.343 647 F C 0.535 176.346 175.800 0.018 0.000 1.104 647 F CA -0.012 58.017 58.000 0.047 0.000 1.161 647 F CB 1.523 40.571 39.000 0.080 0.000 1.146 647 F HN 0.397 nan 8.300 nan 0.000 0.522 648 Q N 2.426 122.278 119.800 0.087 0.000 2.323 648 Q HA 0.620 4.964 4.340 0.006 0.000 0.271 648 Q C -1.304 174.703 176.000 0.010 0.000 1.048 648 Q CA -0.509 55.332 55.803 0.064 0.000 0.792 648 Q CB 2.018 30.780 28.738 0.040 0.000 1.280 648 Q HN 0.705 nan 8.270 nan 0.000 0.441 649 S N 2.793 118.535 115.700 0.070 0.000 2.547 649 S HA 0.553 5.027 4.470 0.006 0.000 0.270 649 S C -1.186 173.491 174.600 0.128 0.000 1.150 649 S CA -0.758 57.498 58.200 0.093 0.000 0.850 649 S CB 1.299 64.602 63.200 0.172 0.000 1.118 649 S HN 0.723 nan 8.310 nan 0.000 0.461 650 R N 1.036 121.609 120.500 0.122 0.000 2.649 650 R HA 0.485 4.829 4.340 0.006 0.000 0.270 650 R C 0.120 176.505 176.300 0.142 0.000 1.105 650 R CA 0.256 56.421 56.100 0.108 0.000 1.193 650 R CB 0.603 30.961 30.300 0.097 0.000 1.120 650 R HN 0.795 nan 8.270 nan 0.000 0.561 651 S N -1.177 114.583 115.700 0.099 0.000 2.801 651 S HA 0.252 4.726 4.470 0.006 0.000 0.236 651 S C 0.574 175.144 174.600 -0.050 0.000 0.852 651 S CA -0.272 57.981 58.200 0.088 0.000 1.089 651 S CB 0.593 63.831 63.200 0.063 0.000 1.376 651 S HN 1.109 nan 8.310 nan 0.000 0.470 652 G N 2.968 111.749 108.800 -0.033 0.000 2.596 652 G HA2 -0.322 3.642 3.960 0.006 0.000 0.295 652 G HA3 -0.322 3.642 3.960 0.006 0.000 0.295 652 G C 0.088 174.870 174.900 -0.197 0.000 1.240 652 G CA 0.763 45.732 45.100 -0.219 0.000 0.985 652 G HN 0.489 nan 8.290 nan 0.000 0.555 653 D N 1.921 122.150 120.400 -0.284 0.000 2.339 653 D HA 0.403 5.047 4.640 0.006 0.000 0.217 653 D C 1.283 177.486 176.300 -0.161 0.000 1.050 653 D CA 0.811 54.705 54.000 -0.178 0.000 0.856 653 D CB 0.208 40.913 40.800 -0.158 0.000 0.922 653 D HN 0.735 nan 8.370 nan 0.000 0.518 654 A N 1.083 123.791 122.820 -0.186 0.000 2.302 654 A HA 0.215 4.539 4.320 0.006 0.000 0.285 654 A C 1.297 178.834 177.584 -0.080 0.000 1.105 654 A CA -0.427 51.533 52.037 -0.129 0.000 0.816 654 A CB 1.162 20.085 19.000 -0.129 0.000 1.067 654 A HN -0.011 nan 8.150 nan 0.000 0.489 655 M N 1.634 121.194 119.600 -0.066 0.000 2.149 655 M HA -0.066 4.418 4.480 0.006 0.000 0.261 655 M C 1.386 177.681 176.300 -0.009 0.000 1.064 655 M CA 2.610 57.884 55.300 -0.043 0.000 1.102 655 M CB -0.891 31.678 32.600 -0.051 0.000 1.369 655 M HN 1.718 nan 8.290 nan 0.000 0.408 656 G N -0.624 108.172 108.800 -0.007 0.000 2.175 656 G HA2 -0.260 3.704 3.960 0.006 0.000 0.244 656 G HA3 -0.260 3.704 3.960 0.006 0.000 0.244 656 G C 0.887 175.814 174.900 0.045 0.000 0.982 656 G CA 0.651 45.766 45.100 0.025 0.000 0.641 656 G HN 0.414 nan 8.290 nan 0.000 0.527 657 M N 0.252 119.873 119.600 0.035 0.000 2.080 657 M HA -0.099 4.385 4.480 0.006 0.000 0.260 657 M C 2.438 178.757 176.300 0.031 0.000 1.068 657 M CA 2.094 57.420 55.300 0.043 0.000 1.109 657 M CB -0.912 31.709 32.600 0.035 0.000 1.342 657 M HN 0.356 nan 8.290 nan 0.000 0.405 658 N N 0.288 118.997 118.700 0.014 0.000 2.084 658 N HA -0.164 4.580 4.740 0.006 0.000 0.190 658 N C 1.696 177.199 175.510 -0.013 0.000 1.030 658 N CA 1.324 54.374 53.050 -0.000 0.000 0.849 658 N CB -0.515 37.971 38.487 -0.003 0.000 1.012 658 N HN 0.393 nan 8.380 nan 0.000 0.423 659 M N 0.453 120.054 119.600 0.002 0.000 2.080 659 M HA -0.137 4.347 4.480 0.006 0.000 0.260 659 M C 1.422 177.693 176.300 -0.048 0.000 1.068 659 M CA 1.454 56.748 55.300 -0.009 0.000 1.109 659 M CB 0.036 32.663 32.600 0.046 0.000 1.342 659 M HN -0.020 nan 8.290 nan 0.000 0.405 660 I N -0.043 120.552 120.570 0.041 0.000 2.315 660 I HA -0.202 3.972 4.170 0.006 0.000 0.248 660 I C 2.393 178.508 176.117 -0.002 0.000 1.117 660 I CA 1.170 62.548 61.300 0.129 0.000 1.404 660 I CB -1.646 36.496 38.000 0.236 0.000 1.071 660 I HN 0.319 nan 8.210 nan 0.000 0.419 661 S N 0.760 116.446 115.700 -0.023 0.000 2.368 661 S HA -0.151 4.323 4.470 0.006 0.000 0.225 661 S C 1.969 176.486 174.600 -0.139 0.000 1.030 661 S CA 1.131 59.298 58.200 -0.056 0.000 0.999 661 S CB -0.089 63.096 63.200 -0.024 0.000 0.844 661 S HN 0.424 nan 8.310 nan 0.000 0.459 662 K N 0.655 120.959 120.400 -0.160 0.000 2.009 662 K HA -0.085 4.239 4.320 0.006 0.000 0.210 662 K C 2.413 178.810 176.600 -0.338 0.000 1.049 662 K CA 1.288 57.457 56.287 -0.196 0.000 0.929 662 K CB -0.665 31.738 32.500 -0.163 0.000 0.714 662 K HN 0.430 nan 8.250 nan 0.000 0.440 663 G N 0.520 108.957 108.800 -0.604 0.000 2.442 663 G HA2 -0.248 3.716 3.960 0.006 0.000 0.219 663 G HA3 -0.248 3.716 3.960 0.006 0.000 0.219 663 G C 1.487 175.920 174.900 -0.779 0.000 1.141 663 G CA 1.367 45.753 45.100 -1.191 0.000 0.763 663 G HN 0.240 nan 8.290 nan 0.000 0.554 664 T N 0.817 115.079 114.554 -0.487 0.000 2.746 664 T HA -0.059 4.294 4.350 0.006 0.000 0.267 664 T C 2.190 176.687 174.700 -0.337 0.000 1.039 664 T CA 1.494 63.290 62.100 -0.507 0.000 1.142 664 T CB -0.167 68.449 68.868 -0.421 0.000 0.866 664 T HN 0.473 nan 8.240 nan 0.000 0.444 665 E N 0.808 120.876 120.200 -0.220 0.000 2.051 665 E HA -0.154 4.200 4.350 0.006 0.000 0.192 665 E C 2.274 178.817 176.600 -0.095 0.000 0.991 665 E CA 1.026 57.349 56.400 -0.129 0.000 0.799 665 E CB -0.106 29.532 29.700 -0.104 0.000 0.748 665 E HN 0.388 nan 8.360 nan 0.000 0.449 666 K N 0.651 120.981 120.400 -0.117 0.000 2.097 666 K HA -0.098 4.226 4.320 0.006 0.000 0.205 666 K C 2.079 178.687 176.600 0.014 0.000 1.050 666 K CA 1.045 57.298 56.287 -0.056 0.000 0.938 666 K CB -0.045 32.407 32.500 -0.081 0.000 0.718 666 K HN 0.075 nan 8.250 nan 0.000 0.442 667 A N 1.053 123.884 122.820 0.019 0.000 1.930 667 A HA -0.084 4.240 4.320 0.006 0.000 0.217 667 A C 2.026 179.727 177.584 0.194 0.000 1.175 667 A CA 1.076 53.214 52.037 0.168 0.000 0.627 667 A CB -0.496 18.685 19.000 0.302 0.000 0.815 667 A HN 0.305 nan 8.150 nan 0.000 0.443 668 L N -0.617 120.667 121.223 0.101 0.000 2.141 668 L HA -0.128 4.216 4.340 0.006 0.000 0.209 668 L C 2.790 179.747 176.870 0.144 0.000 1.094 668 L CA 1.190 56.115 54.840 0.141 0.000 0.763 668 L CB -0.411 41.688 42.059 0.067 0.000 0.908 668 L HN 0.322 nan 8.230 nan 0.000 0.437 669 S N -0.044 115.714 115.700 0.096 0.000 2.356 669 S HA -0.209 4.265 4.470 0.006 0.000 0.223 669 S C 1.958 176.662 174.600 0.174 0.000 1.032 669 S CA 1.484 59.746 58.200 0.103 0.000 1.005 669 S CB -0.126 63.105 63.200 0.052 0.000 0.867 669 S HN 0.217 nan 8.310 nan 0.000 0.449 670 K N 1.552 122.061 120.400 0.181 0.000 2.063 670 K HA -0.025 4.299 4.320 0.006 0.000 0.208 670 K C 1.898 178.693 176.600 0.324 0.000 1.048 670 K CA 1.040 57.471 56.287 0.240 0.000 0.928 670 K CB -0.795 31.859 32.500 0.257 0.000 0.713 670 K HN 0.245 nan 8.250 nan 0.000 0.442 671 L N 0.707 122.111 121.223 0.302 0.000 2.083 671 L HA -0.163 4.181 4.340 0.006 0.000 0.209 671 L C 2.315 179.350 176.870 0.274 0.000 1.083 671 L CA 1.982 56.991 54.840 0.281 0.000 0.752 671 L CB -0.783 41.435 42.059 0.265 0.000 0.899 671 L HN 0.487 nan 8.230 nan 0.000 0.433 672 H N -0.359 118.799 119.070 0.146 0.000 2.421 672 H HA -0.150 4.409 4.556 0.006 0.000 0.298 672 H C 1.831 177.181 175.328 0.037 0.000 1.087 672 H CA 1.801 57.906 56.048 0.095 0.000 1.330 672 H CB 0.383 30.180 29.762 0.058 0.000 1.388 672 H HN 0.554 nan 8.280 nan 0.000 0.526 673 E N -0.438 119.773 120.200 0.018 0.000 2.150 673 E HA -0.174 4.179 4.350 0.006 0.000 0.193 673 E C 1.651 178.049 176.600 -0.337 0.000 0.985 673 E CA 0.988 57.294 56.400 -0.157 0.000 0.814 673 E CB -0.020 29.596 29.700 -0.140 0.000 0.752 673 E HN 0.566 nan 8.360 nan 0.000 0.466 674 Y N -1.122 118.983 120.300 -0.324 0.000 2.420 674 Y HA 0.024 4.578 4.550 0.007 0.000 0.292 674 Y C 0.427 175.689 175.900 -1.063 0.000 1.119 674 Y CA 0.516 58.201 58.100 -0.691 0.000 1.229 674 Y CB 0.484 38.370 38.460 -0.957 0.000 1.026 674 Y HN -0.096 nan 8.280 nan 0.000 0.554 675 F N 0.578 120.405 119.950 -0.206 0.000 2.769 675 F HA 0.328 4.860 4.527 0.009 0.000 0.358 675 F C -1.869 173.743 175.800 -0.314 0.000 1.285 675 F CA -2.468 55.399 58.000 -0.222 0.000 1.199 675 F CB 1.045 39.931 39.000 -0.190 0.000 1.558 675 F HN -0.183 nan 8.300 nan 0.000 0.583 676 P HA -0.201 nan 4.420 nan 0.000 0.219 676 P C 0.696 177.862 177.300 -0.223 0.000 1.146 676 P CA 1.573 64.387 63.100 -0.476 0.000 0.808 676 P CB 0.366 31.897 31.700 -0.282 0.000 0.779 677 E N -0.933 119.232 120.200 -0.059 0.000 2.482 677 E HA 0.028 4.382 4.350 0.006 0.000 0.196 677 E C 1.184 177.824 176.600 0.067 0.000 1.047 677 E CA -0.204 56.209 56.400 0.021 0.000 0.869 677 E CB -0.231 29.485 29.700 0.026 0.000 0.836 677 E HN 0.317 nan 8.360 nan 0.000 0.520 678 M N 2.110 121.769 119.600 0.098 0.000 2.219 678 M HA -0.010 4.474 4.480 0.006 0.000 0.353 678 M C -0.292 176.118 176.300 0.184 0.000 1.304 678 M CA 0.285 55.662 55.300 0.128 0.000 1.115 678 M CB 0.680 33.364 32.600 0.140 0.000 1.664 678 M HN -0.146 nan 8.290 nan 0.000 0.459 679 Q N 5.615 125.463 119.800 0.080 0.000 2.307 679 Q HA 0.412 4.755 4.340 0.006 0.000 0.262 679 Q C -1.471 174.535 176.000 0.009 0.000 0.961 679 Q CA -0.570 55.258 55.803 0.043 0.000 0.882 679 Q CB 1.158 29.906 28.738 0.018 0.000 1.264 679 Q HN 0.846 nan 8.270 nan 0.000 0.446 680 I N 5.811 126.374 120.570 -0.011 0.000 2.278 680 I HA -0.034 4.140 4.170 0.006 0.000 0.296 680 I C 0.859 176.962 176.117 -0.023 0.000 1.121 680 I CA -0.244 61.044 61.300 -0.019 0.000 1.267 680 I CB 0.684 38.665 38.000 -0.032 0.000 1.447 680 I HN 0.728 nan 8.210 nan 0.000 0.509 681 L N 6.816 128.023 121.223 -0.027 0.000 2.072 681 L HA 0.216 4.560 4.340 0.006 0.000 0.205 681 L C 0.848 177.715 176.870 -0.005 0.000 1.079 681 L CA 1.265 56.093 54.840 -0.021 0.000 0.752 681 L CB -0.078 41.960 42.059 -0.035 0.000 0.906 681 L HN 0.683 nan 8.230 nan 0.000 0.436 682 A N -2.914 119.907 122.820 0.002 0.000 2.555 682 A HA 0.454 4.778 4.320 0.006 0.000 0.297 682 A C 0.517 178.123 177.584 0.037 0.000 1.060 682 A CA -0.189 51.862 52.037 0.023 0.000 0.710 682 A CB 0.534 19.559 19.000 0.041 0.000 1.282 682 A HN -0.166 nan 8.150 nan 0.000 0.399 683 V N 0.946 120.879 119.914 0.032 0.000 2.720 683 V HA -0.045 4.079 4.120 0.006 0.000 0.256 683 V C 1.293 177.435 176.094 0.080 0.000 1.082 683 V CA 2.419 64.741 62.300 0.037 0.000 1.101 683 V CB -0.029 31.800 31.823 0.009 0.000 0.693 683 V HN 0.895 nan 8.190 nan 0.000 0.479 684 S N -0.204 115.550 115.700 0.090 0.000 2.707 684 S HA 0.582 5.056 4.470 0.006 0.000 0.312 684 S C 0.586 175.276 174.600 0.150 0.000 1.116 684 S CA -0.078 58.200 58.200 0.130 0.000 1.078 684 S CB 1.320 64.584 63.200 0.107 0.000 0.997 684 S HN 0.360 nan 8.310 nan 0.000 0.477 685 G N 3.003 111.935 108.800 0.220 0.000 3.448 685 G HA2 0.191 4.155 3.960 0.006 0.000 0.261 685 G HA3 0.191 4.155 3.960 0.006 0.000 0.261 685 G C 0.473 175.563 174.900 0.317 0.000 1.173 685 G CA -0.504 44.768 45.100 0.287 0.000 0.835 685 G HN 0.815 nan 8.290 nan 0.000 0.534 686 N N -1.719 117.122 118.700 0.235 0.000 2.800 686 N HA -0.227 4.517 4.740 0.006 0.000 0.250 686 N C 0.317 175.965 175.510 0.230 0.000 1.078 686 N CA 0.742 53.903 53.050 0.185 0.000 0.804 686 N CB -1.610 36.957 38.487 0.133 0.000 1.135 686 N HN 0.516 nan 8.380 nan 0.000 0.565 687 Y N -0.275 120.109 120.300 0.141 0.000 2.468 687 Y HA 0.241 4.794 4.550 0.006 0.000 0.268 687 Y C 1.731 177.710 175.900 0.132 0.000 1.177 687 Y CA 0.004 58.177 58.100 0.122 0.000 1.265 687 Y CB -0.023 38.565 38.460 0.213 0.000 1.103 687 Y HN 0.362 nan 8.280 nan 0.000 0.522 688 C N -0.845 118.539 119.300 0.141 0.000 2.442 688 C HA -0.065 4.399 4.460 0.006 0.000 0.279 688 C C 1.163 176.150 174.990 -0.005 0.000 1.237 688 C CA 1.066 60.135 59.018 0.086 0.000 1.722 688 C CB -1.214 26.595 27.740 0.115 0.000 2.056 688 C HN 0.332 nan 8.230 nan 0.000 0.469 689 T N 0.903 115.456 114.554 -0.002 0.000 2.797 689 T HA 0.384 4.738 4.350 0.006 0.000 0.279 689 T C -1.044 173.684 174.700 0.047 0.000 0.991 689 T CA 0.088 62.210 62.100 0.036 0.000 0.979 689 T CB 1.338 70.218 68.868 0.021 0.000 0.943 689 T HN 0.316 nan 8.240 nan 0.000 0.444 690 D N 2.247 122.684 120.400 0.061 0.000 2.274 690 D HA 0.305 4.949 4.640 0.006 0.000 0.239 690 D C 0.172 176.502 176.300 0.050 0.000 1.104 690 D CA -0.415 53.620 54.000 0.058 0.000 0.840 690 D CB 0.478 41.316 40.800 0.064 0.000 1.100 690 D HN 0.483 nan 8.370 nan 0.000 0.477 691 K N 0.768 121.195 120.400 0.045 0.000 3.130 691 K HA -0.247 4.077 4.320 0.006 0.000 0.282 691 K C -0.589 176.026 176.600 0.026 0.000 1.145 691 K CA 0.841 57.150 56.287 0.036 0.000 0.831 691 K CB -0.911 31.612 32.500 0.038 0.000 1.226 691 K HN 0.326 nan 8.250 nan 0.000 0.478 692 K N 0.128 120.542 120.400 0.025 0.000 2.422 692 K HA 0.358 4.682 4.320 0.006 0.000 0.251 692 K C -2.683 173.922 176.600 0.009 0.000 0.933 692 K CA -2.058 54.238 56.287 0.015 0.000 0.798 692 K CB 1.543 34.057 32.500 0.022 0.000 1.238 692 K HN -0.219 nan 8.250 nan 0.000 0.428 693 P HA 0.266 nan 4.420 nan 0.000 0.271 693 P C -1.363 175.933 177.300 -0.008 0.000 1.216 693 P CA -0.371 62.719 63.100 -0.018 0.000 0.771 693 P CB 1.144 32.818 31.700 -0.043 0.000 0.864 694 A N 2.153 124.975 122.820 0.002 0.000 2.540 694 A HA 0.561 4.885 4.320 0.006 0.000 0.297 694 A C 0.828 178.435 177.584 0.038 0.000 1.056 694 A CA -0.135 51.908 52.037 0.011 0.000 0.700 694 A CB 1.136 20.140 19.000 0.008 0.000 1.280 694 A HN 0.394 nan 8.150 nan 0.000 0.398 695 A N 1.618 124.464 122.820 0.042 0.000 2.019 695 A HA -0.035 4.289 4.320 0.006 0.000 0.219 695 A C 1.761 179.412 177.584 0.111 0.000 1.164 695 A CA 1.766 53.864 52.037 0.103 0.000 0.644 695 A CB -0.584 18.467 19.000 0.085 0.000 0.805 695 A HN 1.225 nan 8.150 nan 0.000 0.449 696 I N -0.148 120.432 120.570 0.017 0.000 2.286 696 I HA -0.273 3.901 4.170 0.006 0.000 0.248 696 I C 1.794 177.886 176.117 -0.042 0.000 1.115 696 I CA 1.553 62.814 61.300 -0.066 0.000 1.392 696 I CB -0.148 37.724 38.000 -0.215 0.000 1.065 696 I HN 0.284 nan 8.210 nan 0.000 0.418 697 N N 0.342 119.053 118.700 0.018 0.000 2.216 697 N HA -0.233 4.510 4.740 0.006 0.000 0.183 697 N C 1.451 177.032 175.510 0.118 0.000 1.017 697 N CA 1.321 54.397 53.050 0.044 0.000 0.861 697 N CB -0.556 37.970 38.487 0.066 0.000 0.986 697 N HN 0.623 nan 8.380 nan 0.000 0.428 698 W N 1.479 122.757 121.300 -0.037 0.000 2.379 698 W HA -0.038 4.624 4.660 0.004 0.000 0.307 698 W C 1.452 177.953 176.519 -0.029 0.000 1.200 698 W CA 0.766 58.101 57.345 -0.016 0.000 1.297 698 W CB -0.124 29.340 29.460 0.008 0.000 1.140 698 W HN -0.031 nan 8.180 nan 0.000 0.507 699 I N 0.566 121.140 120.570 0.008 0.000 2.480 699 I HA -0.201 3.973 4.170 0.006 0.000 0.251 699 I C 1.973 177.987 176.117 -0.172 0.000 1.124 699 I CA 1.143 62.360 61.300 -0.139 0.000 1.444 699 I CB -0.313 37.669 38.000 -0.029 0.000 1.098 699 I HN -0.107 nan 8.210 nan 0.000 0.428 700 E N 0.776 120.890 120.200 -0.144 0.000 2.473 700 E HA 0.257 4.611 4.350 0.006 0.000 0.204 700 E C 0.912 177.438 176.600 -0.124 0.000 0.994 700 E CA 0.497 56.802 56.400 -0.159 0.000 0.945 700 E CB 0.741 30.317 29.700 -0.205 0.000 0.990 700 E HN 0.374 nan 8.360 nan 0.000 0.493 701 G N 2.092 110.832 108.800 -0.101 0.000 2.730 701 G HA2 -0.230 3.734 3.960 0.006 0.000 0.686 701 G HA3 -0.230 3.734 3.960 0.006 0.000 0.686 701 G C -0.595 174.284 174.900 -0.035 0.000 1.343 701 G CA -0.199 44.860 45.100 -0.068 0.000 0.826 701 G HN 0.201 nan 8.290 nan 0.000 0.582 702 R N 0.515 121.011 120.500 -0.006 0.000 2.522 702 R HA 0.586 4.929 4.340 0.006 0.000 0.273 702 R C 0.945 177.261 176.300 0.026 0.000 1.133 702 R CA 0.814 56.922 56.100 0.013 0.000 0.969 702 R CB 0.973 31.288 30.300 0.025 0.000 1.235 702 R HN 2.831 nan 8.270 nan 0.000 0.433 703 G N 3.316 112.134 108.800 0.030 0.000 2.536 703 G HA2 -0.326 3.637 3.960 0.006 0.000 0.280 703 G HA3 -0.326 3.637 3.960 0.006 0.000 0.280 703 G C -1.035 173.876 174.900 0.019 0.000 1.152 703 G CA 0.230 45.349 45.100 0.031 0.000 0.970 703 G HN 0.511 nan 8.290 nan 0.000 0.549 704 K N 0.821 121.233 120.400 0.019 0.000 2.185 704 K HA 0.643 4.967 4.320 0.006 0.000 0.269 704 K C -0.450 176.150 176.600 0.001 0.000 0.987 704 K CA -0.108 56.183 56.287 0.007 0.000 0.865 704 K CB 1.737 34.240 32.500 0.005 0.000 1.090 704 K HN 0.435 nan 8.250 nan 0.000 0.450 705 S N 1.744 117.434 115.700 -0.017 0.000 2.442 705 S HA 0.523 4.997 4.470 0.006 0.000 0.297 705 S C -0.644 173.938 174.600 -0.029 0.000 1.131 705 S CA -0.849 57.331 58.200 -0.034 0.000 1.092 705 S CB 1.010 64.173 63.200 -0.061 0.000 0.998 705 S HN 0.260 nan 8.310 nan 0.000 0.478 706 V N 2.959 122.857 119.914 -0.026 0.000 2.925 706 V HA 0.686 4.810 4.120 0.006 0.000 0.311 706 V C -0.664 175.417 176.094 -0.021 0.000 1.104 706 V CA -0.771 61.517 62.300 -0.020 0.000 0.954 706 V CB 2.123 33.939 31.823 -0.012 0.000 1.022 706 V HN 0.604 nan 8.190 nan 0.000 0.427 707 V N 2.893 122.797 119.914 -0.016 0.000 2.789 707 V HA 0.788 4.912 4.120 0.006 0.000 0.311 707 V C -0.998 175.094 176.094 -0.004 0.000 1.073 707 V CA -0.201 62.092 62.300 -0.011 0.000 0.921 707 V CB 1.818 33.636 31.823 -0.008 0.000 1.009 707 V HN 1.143 nan 8.190 nan 0.000 0.426 708 C N 5.819 125.114 119.300 -0.008 0.000 2.802 708 C HA 0.955 5.418 4.460 0.006 0.000 0.307 708 C C -0.872 174.098 174.990 -0.034 0.000 1.222 708 C CA -0.003 59.007 59.018 -0.013 0.000 1.580 708 C CB 1.497 29.225 27.740 -0.020 0.000 2.119 708 C HN 1.116 nan 8.230 nan 0.000 0.479 709 E N 2.928 123.107 120.200 -0.036 0.000 2.412 709 E HA 0.807 5.161 4.350 0.006 0.000 0.279 709 E C -1.368 175.186 176.600 -0.076 0.000 0.984 709 E CA -0.759 55.580 56.400 -0.102 0.000 0.788 709 E CB 1.799 31.496 29.700 -0.005 0.000 1.277 709 E HN 1.170 nan 8.360 nan 0.000 0.455 710 A N 0.699 123.427 122.820 -0.154 0.000 2.601 710 A HA 0.596 4.920 4.320 0.006 0.000 0.291 710 A C -1.726 175.825 177.584 -0.055 0.000 1.075 710 A CA -0.660 51.341 52.037 -0.059 0.000 0.671 710 A CB 1.830 20.802 19.000 -0.046 0.000 1.277 710 A HN 0.392 nan 8.150 nan 0.000 0.417 711 V N 2.129 122.063 119.914 0.033 0.000 2.483 711 V HA 0.459 4.582 4.120 0.006 0.000 0.297 711 V C -0.920 175.197 176.094 0.040 0.000 1.027 711 V CA -0.478 61.866 62.300 0.074 0.000 0.855 711 V CB 1.533 33.434 31.823 0.130 0.000 0.995 711 V HN 0.652 nan 8.190 nan 0.000 0.424 712 I N 6.115 126.703 120.570 0.031 0.000 2.330 712 I HA 0.416 4.590 4.170 0.006 0.000 0.289 712 I C -2.454 173.680 176.117 0.028 0.000 1.001 712 I CA -2.931 58.382 61.300 0.022 0.000 1.193 712 I CB 1.291 39.297 38.000 0.011 0.000 1.345 712 I HN 0.332 nan 8.210 nan 0.000 0.461 713 P HA 0.056 nan 4.420 nan 0.000 0.266 713 P C 0.789 178.101 177.300 0.020 0.000 1.195 713 P CA 0.125 63.239 63.100 0.023 0.000 0.768 713 P CB 0.867 32.578 31.700 0.019 0.000 0.838 714 A N 4.616 127.448 122.820 0.020 0.000 1.927 714 A HA -0.295 4.029 4.320 0.006 0.000 0.220 714 A C 2.089 179.681 177.584 0.013 0.000 1.185 714 A CA 2.012 54.059 52.037 0.017 0.000 0.639 714 A CB -1.135 17.874 19.000 0.016 0.000 0.820 714 A HN 0.596 nan 8.150 nan 0.000 0.451 715 K N -0.456 119.951 120.400 0.012 0.000 2.057 715 K HA -0.102 4.222 4.320 0.006 0.000 0.207 715 K C 1.800 178.405 176.600 0.010 0.000 1.049 715 K CA 1.682 57.975 56.287 0.010 0.000 0.931 715 K CB -0.280 32.226 32.500 0.009 0.000 0.714 715 K HN 0.265 nan 8.250 nan 0.000 0.440 716 V N 0.934 120.854 119.914 0.011 0.000 2.407 716 V HA -0.205 3.919 4.120 0.006 0.000 0.248 716 V C 2.310 178.410 176.094 0.009 0.000 1.055 716 V CA 1.362 63.668 62.300 0.010 0.000 1.049 716 V CB -0.085 31.745 31.823 0.011 0.000 0.662 716 V HN 0.162 nan 8.190 nan 0.000 0.455 717 V N 0.030 119.951 119.914 0.011 0.000 2.343 717 V HA -0.237 3.887 4.120 0.006 0.000 0.247 717 V C 2.562 178.660 176.094 0.008 0.000 1.051 717 V CA 1.993 64.299 62.300 0.009 0.000 1.036 717 V CB -0.782 31.048 31.823 0.012 0.000 0.654 717 V HN 0.490 nan 8.190 nan 0.000 0.451 718 R N -0.053 120.452 120.500 0.008 0.000 2.062 718 R HA -0.111 4.233 4.340 0.006 0.000 0.229 718 R C 2.316 178.619 176.300 0.005 0.000 1.128 718 R CA 1.623 57.727 56.100 0.006 0.000 0.960 718 R CB -0.244 30.060 30.300 0.006 0.000 0.855 718 R HN 0.599 nan 8.270 nan 0.000 0.432 719 E N 0.004 120.208 120.200 0.006 0.000 2.086 719 E HA -0.073 4.281 4.350 0.006 0.000 0.190 719 E C 2.003 178.606 176.600 0.005 0.000 0.975 719 E CA 0.972 57.375 56.400 0.005 0.000 0.813 719 E CB 0.250 29.954 29.700 0.005 0.000 0.768 719 E HN 0.063 nan 8.360 nan 0.000 0.457 720 V N 0.993 120.910 119.914 0.006 0.000 2.500 720 V HA -0.087 4.037 4.120 0.006 0.000 0.243 720 V C 1.987 178.084 176.094 0.006 0.000 1.039 720 V CA 1.038 63.342 62.300 0.006 0.000 1.053 720 V CB -0.105 31.722 31.823 0.008 0.000 0.695 720 V HN 0.212 nan 8.190 nan 0.000 0.463 721 L N -0.408 120.818 121.223 0.005 0.000 2.567 721 L HA 0.185 4.529 4.340 0.006 0.000 0.225 721 L C 0.733 177.604 176.870 0.002 0.000 1.119 721 L CA 0.043 54.885 54.840 0.004 0.000 0.871 721 L CB -0.111 41.950 42.059 0.004 0.000 1.036 721 L HN 0.227 nan 8.230 nan 0.000 0.459 722 K N 0.727 121.128 120.400 0.002 0.000 3.071 722 K HA -0.183 4.141 4.320 0.006 0.000 0.265 722 K C 0.138 176.739 176.600 0.000 0.000 1.060 722 K CA 1.014 57.301 56.287 0.001 0.000 0.767 722 K CB -2.282 30.218 32.500 -0.001 0.000 1.241 722 K HN 0.484 nan 8.250 nan 0.000 0.486 723 T N -1.839 112.717 114.554 0.002 0.000 2.637 723 T HA 0.563 4.917 4.350 0.006 0.000 0.303 723 T C -1.186 173.517 174.700 0.005 0.000 1.288 723 T CA 0.275 62.376 62.100 0.002 0.000 1.040 723 T CB 1.626 70.494 68.868 0.001 0.000 1.644 723 T HN 0.258 nan 8.240 nan 0.000 0.480 724 T N -1.041 113.516 114.554 0.006 0.000 2.924 724 T HA 0.500 4.854 4.350 0.006 0.000 0.291 724 T C 1.090 175.797 174.700 0.011 0.000 1.045 724 T CA -0.205 61.900 62.100 0.008 0.000 1.015 724 T CB 1.116 69.989 68.868 0.008 0.000 1.103 724 T HN 0.467 nan 8.240 nan 0.000 0.496 725 T N 0.438 115.001 114.554 0.015 0.000 2.746 725 T HA -0.102 4.252 4.350 0.006 0.000 0.267 725 T C 1.667 176.379 174.700 0.020 0.000 1.039 725 T CA 1.812 63.924 62.100 0.020 0.000 1.142 725 T CB -0.387 68.497 68.868 0.026 0.000 0.866 725 T HN 0.842 nan 8.240 nan 0.000 0.444 726 E N 0.656 120.866 120.200 0.017 0.000 2.077 726 E HA -0.137 4.217 4.350 0.006 0.000 0.193 726 E C 2.357 178.965 176.600 0.013 0.000 0.989 726 E CA 1.057 57.467 56.400 0.016 0.000 0.800 726 E CB -0.184 29.523 29.700 0.012 0.000 0.746 726 E HN 0.482 nan 8.360 nan 0.000 0.452 727 A N 0.845 123.671 122.820 0.010 0.000 1.898 727 A HA -0.166 4.158 4.320 0.006 0.000 0.216 727 A C 2.176 179.765 177.584 0.008 0.000 1.181 727 A CA 1.389 53.431 52.037 0.008 0.000 0.620 727 A CB -0.366 18.637 19.000 0.005 0.000 0.819 727 A HN 0.261 nan 8.150 nan 0.000 0.442 728 M N -0.377 119.229 119.600 0.010 0.000 2.080 728 M HA -0.113 4.371 4.480 0.006 0.000 0.260 728 M C 2.222 178.531 176.300 0.016 0.000 1.068 728 M CA 1.487 56.794 55.300 0.010 0.000 1.109 728 M CB -1.177 31.430 32.600 0.012 0.000 1.342 728 M HN 0.425 nan 8.290 nan 0.000 0.405 729 I N -0.273 120.309 120.570 0.021 0.000 2.208 729 I HA -0.277 3.896 4.170 0.006 0.000 0.245 729 I C 2.373 178.504 176.117 0.024 0.000 1.097 729 I CA 1.248 62.564 61.300 0.027 0.000 1.363 729 I CB -0.390 37.629 38.000 0.031 0.000 1.051 729 I HN 0.257 nan 8.210 nan 0.000 0.413 730 E N 0.511 120.722 120.200 0.018 0.000 2.106 730 E HA -0.145 4.209 4.350 0.006 0.000 0.192 730 E C 2.156 178.765 176.600 0.014 0.000 0.984 730 E CA 0.992 57.402 56.400 0.015 0.000 0.806 730 E CB -0.067 29.639 29.700 0.011 0.000 0.750 730 E HN 0.230 nan 8.360 nan 0.000 0.458 731 V N 0.745 120.666 119.914 0.012 0.000 2.379 731 V HA -0.208 3.915 4.120 0.006 0.000 0.245 731 V C 2.110 178.213 176.094 0.016 0.000 1.044 731 V CA 1.847 64.152 62.300 0.009 0.000 1.036 731 V CB -0.632 31.192 31.823 0.002 0.000 0.664 731 V HN 0.320 nan 8.190 nan 0.000 0.453 732 N N 0.255 118.968 118.700 0.021 0.000 2.120 732 N HA -0.135 4.609 4.740 0.006 0.000 0.188 732 N C 1.657 177.192 175.510 0.041 0.000 1.024 732 N CA 1.656 54.725 53.050 0.032 0.000 0.852 732 N CB -0.197 38.310 38.487 0.034 0.000 1.003 732 N HN 0.460 nan 8.380 nan 0.000 0.424 733 I N 0.236 120.828 120.570 0.036 0.000 2.202 733 I HA -0.214 3.960 4.170 0.006 0.000 0.242 733 I C 1.427 177.568 176.117 0.039 0.000 1.091 733 I CA 0.923 62.246 61.300 0.039 0.000 1.368 733 I CB -0.286 37.733 38.000 0.031 0.000 1.058 733 I HN 0.267 nan 8.210 nan 0.000 0.410 734 N N 0.492 119.209 118.700 0.029 0.000 2.463 734 N HA -0.112 4.632 4.740 0.006 0.000 0.181 734 N C 1.628 177.151 175.510 0.023 0.000 1.078 734 N CA 0.693 53.757 53.050 0.024 0.000 0.902 734 N CB 0.290 38.786 38.487 0.015 0.000 0.970 734 N HN 0.468 nan 8.380 nan 0.000 0.451 735 K N 0.866 121.281 120.400 0.024 0.000 2.214 735 K HA 0.113 4.437 4.320 0.006 0.000 0.210 735 K C 1.145 177.764 176.600 0.031 0.000 1.036 735 K CA 0.203 56.499 56.287 0.016 0.000 0.958 735 K CB 0.185 32.688 32.500 0.005 0.000 0.973 735 K HN -0.158 nan 8.250 nan 0.000 0.466 736 N N 1.025 119.757 118.700 0.052 0.000 2.331 736 N HA -0.046 4.698 4.740 0.006 0.000 0.180 736 N C 1.702 177.326 175.510 0.191 0.000 1.019 736 N CA 0.907 54.013 53.050 0.093 0.000 0.881 736 N CB 0.107 38.651 38.487 0.095 0.000 0.972 736 N HN 0.251 nan 8.380 nan 0.000 0.435 737 L N -0.931 120.384 121.223 0.155 0.000 2.416 737 L HA 0.137 4.480 4.340 0.006 0.000 0.188 737 L C 2.024 178.993 176.870 0.165 0.000 1.145 737 L CA 0.267 55.222 54.840 0.192 0.000 0.826 737 L CB -0.605 41.507 42.059 0.088 0.000 1.064 737 L HN -0.161 nan 8.230 nan 0.000 0.490 738 V N 0.682 120.650 119.914 0.090 0.000 2.358 738 V HA -0.148 3.976 4.120 0.006 0.000 0.246 738 V C 2.592 178.715 176.094 0.049 0.000 1.047 738 V CA 2.054 64.393 62.300 0.064 0.000 1.035 738 V CB -1.310 30.537 31.823 0.038 0.000 0.658 738 V HN 0.586 nan 8.190 nan 0.000 0.452 739 G N -0.491 108.329 108.800 0.033 0.000 2.421 739 G HA2 -0.224 3.740 3.960 0.006 0.000 0.216 739 G HA3 -0.224 3.740 3.960 0.006 0.000 0.216 739 G C 1.849 176.735 174.900 -0.022 0.000 1.171 739 G CA 1.142 46.243 45.100 0.003 0.000 0.775 739 G HN 0.501 nan 8.290 nan 0.000 0.543 740 S N 1.015 116.696 115.700 -0.032 0.000 2.382 740 S HA -0.008 4.465 4.470 0.006 0.000 0.228 740 S C 2.765 177.302 174.600 -0.106 0.000 1.027 740 S CA 1.174 59.279 58.200 -0.159 0.000 0.991 740 S CB -0.334 62.656 63.200 -0.351 0.000 0.823 740 S HN 0.588 nan 8.310 nan 0.000 0.469 741 A N 1.824 124.686 122.820 0.070 0.000 1.902 741 A HA -0.076 4.248 4.320 0.006 0.000 0.217 741 A C 2.068 179.666 177.584 0.023 0.000 1.181 741 A CA 1.418 53.515 52.037 0.101 0.000 0.623 741 A CB -0.512 18.569 19.000 0.135 0.000 0.818 741 A HN 0.363 nan 8.150 nan 0.000 0.443 742 M N -0.277 119.329 119.600 0.010 0.000 2.213 742 M HA -0.033 4.451 4.480 0.006 0.000 0.263 742 M C 2.234 178.519 176.300 -0.025 0.000 1.062 742 M CA 1.284 56.582 55.300 -0.005 0.000 1.105 742 M CB -1.556 31.041 32.600 -0.004 0.000 1.385 742 M HN 0.468 nan 8.290 nan 0.000 0.417 743 A N -0.539 122.252 122.820 -0.048 0.000 2.206 743 A HA 0.388 4.712 4.320 0.006 0.000 0.211 743 A C 1.546 179.083 177.584 -0.078 0.000 1.158 743 A CA 0.846 52.843 52.037 -0.067 0.000 0.761 743 A CB -0.855 18.090 19.000 -0.091 0.000 0.801 743 A HN 0.647 nan 8.150 nan 0.000 0.473 744 G N -0.239 108.518 108.800 -0.071 0.000 2.256 744 G HA2 -0.175 3.789 3.960 0.006 0.000 0.272 744 G HA3 -0.175 3.789 3.960 0.006 0.000 0.272 744 G C 0.191 175.017 174.900 -0.123 0.000 1.076 744 G CA 0.548 45.606 45.100 -0.070 0.000 0.882 744 G HN 1.040 nan 8.290 nan 0.000 0.497 745 S N -0.540 115.037 115.700 -0.204 0.000 2.562 745 S HA 0.719 5.193 4.470 0.006 0.000 0.275 745 S C 0.485 174.869 174.600 -0.359 0.000 1.281 745 S CA -0.773 57.221 58.200 -0.343 0.000 1.045 745 S CB 0.376 63.236 63.200 -0.567 0.000 0.962 745 S HN 0.394 nan 8.310 nan 0.000 0.503 746 I N 4.216 124.572 120.570 -0.356 0.000 2.382 746 I HA 0.382 4.556 4.170 0.006 0.000 0.285 746 I C 1.277 177.000 176.117 -0.656 0.000 1.007 746 I CA 0.155 61.228 61.300 -0.378 0.000 1.142 746 I CB 0.253 38.117 38.000 -0.228 0.000 1.289 746 I HN 1.027 nan 8.210 nan 0.000 0.453 747 G N 4.901 113.033 108.800 -1.114 0.000 2.179 747 G HA2 -0.219 3.745 3.960 0.006 0.000 0.260 747 G HA3 -0.219 3.745 3.960 0.006 0.000 0.260 747 G C 0.810 175.260 174.900 -0.751 0.000 0.977 747 G CA 0.079 44.278 45.100 -1.502 0.000 0.641 747 G HN 0.920 nan 8.290 nan 0.000 0.533 748 G N -0.209 108.150 108.800 -0.736 0.000 4.294 748 G HA2 0.487 4.451 3.960 0.006 0.000 0.301 748 G HA3 0.487 4.451 3.960 0.006 0.000 0.301 748 G C 0.058 174.647 174.900 -0.519 0.000 1.321 748 G CA -0.475 44.329 45.100 -0.494 0.000 1.190 748 G HN 0.401 nan 8.290 nan 0.000 0.600 749 Y N 1.569 121.784 120.300 -0.142 0.000 2.880 749 Y HA 0.248 4.801 4.550 0.005 0.000 0.386 749 Y C 0.712 176.616 175.900 0.006 0.000 1.172 749 Y CA -0.862 57.211 58.100 -0.045 0.000 1.770 749 Y CB -0.316 38.146 38.460 0.003 0.000 1.809 749 Y HN 0.577 nan 8.280 nan 0.000 0.472 750 N N -1.849 116.885 118.700 0.057 0.000 2.934 750 N HA 0.661 5.405 4.740 0.006 0.000 0.253 750 N C 0.054 175.588 175.510 0.039 0.000 1.466 750 N CA -0.524 52.566 53.050 0.067 0.000 0.858 750 N CB 0.796 39.322 38.487 0.067 0.000 1.459 750 N HN -0.052 nan 8.380 nan 0.000 0.532 751 A N -0.549 122.316 122.820 0.075 0.000 1.887 751 A HA 0.113 4.437 4.320 0.006 0.000 0.210 751 A C 0.734 178.405 177.584 0.144 0.000 1.221 751 A CA 1.495 53.573 52.037 0.069 0.000 0.635 751 A CB -0.896 18.128 19.000 0.040 0.000 0.881 751 A HN 0.980 nan 8.150 nan 0.000 0.456 752 H N -4.820 114.232 119.070 -0.029 0.000 3.407 752 H HA 0.639 5.199 4.556 0.006 0.000 0.222 752 H C 0.755 176.060 175.328 -0.040 0.000 1.357 752 H CA 0.088 56.114 56.048 -0.037 0.000 1.145 752 H CB -0.180 29.562 29.762 -0.032 0.000 2.622 752 H HN 0.232 nan 8.280 nan 0.000 0.556 753 A N 1.292 124.067 122.820 -0.076 0.000 1.948 753 A HA -0.144 4.180 4.320 0.006 0.000 0.220 753 A C 2.574 180.054 177.584 -0.175 0.000 1.177 753 A CA 1.995 53.947 52.037 -0.143 0.000 0.636 753 A CB -0.903 18.059 19.000 -0.063 0.000 0.815 753 A HN 0.762 nan 8.150 nan 0.000 0.449 754 A N 0.015 122.757 122.820 -0.129 0.000 1.978 754 A HA -0.231 4.093 4.320 0.006 0.000 0.220 754 A C 1.944 179.438 177.584 -0.151 0.000 1.170 754 A CA 1.899 53.853 52.037 -0.138 0.000 0.636 754 A CB -0.636 18.307 19.000 -0.095 0.000 0.810 754 A HN 0.555 nan 8.150 nan 0.000 0.448 755 N N -0.173 118.435 118.700 -0.154 0.000 2.084 755 N HA -0.123 4.621 4.740 0.006 0.000 0.190 755 N C 1.459 176.870 175.510 -0.165 0.000 1.030 755 N CA 1.593 54.562 53.050 -0.136 0.000 0.849 755 N CB -0.392 38.028 38.487 -0.112 0.000 1.012 755 N HN 0.436 nan 8.380 nan 0.000 0.423 756 I N 0.168 120.593 120.570 -0.242 0.000 2.233 756 I HA -0.133 4.041 4.170 0.006 0.000 0.243 756 I C 2.224 178.252 176.117 -0.148 0.000 1.093 756 I CA 0.496 61.688 61.300 -0.179 0.000 1.380 756 I CB -0.582 37.301 38.000 -0.195 0.000 1.067 756 I HN -0.130 nan 8.210 nan 0.000 0.413 757 V N 0.268 120.056 119.914 -0.210 0.000 2.287 757 V HA -0.342 3.782 4.120 0.006 0.000 0.248 757 V C 2.478 178.353 176.094 -0.365 0.000 1.053 757 V CA 2.551 64.645 62.300 -0.344 0.000 1.027 757 V CB -1.138 30.400 31.823 -0.475 0.000 0.646 757 V HN 0.464 nan 8.190 nan 0.000 0.447 758 T N 0.194 114.599 114.554 -0.248 0.000 2.708 758 T HA -0.152 4.202 4.350 0.006 0.000 0.266 758 T C 2.052 176.743 174.700 -0.016 0.000 1.037 758 T CA 1.622 63.645 62.100 -0.128 0.000 1.146 758 T CB -0.452 68.363 68.868 -0.089 0.000 0.865 758 T HN 0.580 nan 8.240 nan 0.000 0.435 759 A N 1.106 123.910 122.820 -0.026 0.000 1.902 759 A HA -0.021 4.303 4.320 0.006 0.000 0.217 759 A C 2.286 179.897 177.584 0.045 0.000 1.181 759 A CA 1.247 53.289 52.037 0.008 0.000 0.623 759 A CB -0.747 18.248 19.000 -0.009 0.000 0.818 759 A HN 0.537 nan 8.150 nan 0.000 0.443 760 I N -2.061 118.545 120.570 0.061 0.000 2.353 760 I HA -0.212 3.962 4.170 0.006 0.000 0.248 760 I C 2.332 178.567 176.117 0.195 0.000 1.119 760 I CA 1.048 62.413 61.300 0.108 0.000 1.417 760 I CB -0.431 37.635 38.000 0.110 0.000 1.078 760 I HN 0.308 nan 8.210 nan 0.000 0.421 761 Y N 1.032 121.317 120.300 -0.025 0.000 2.181 761 Y HA -0.199 4.355 4.550 0.006 0.000 0.288 761 Y C 2.466 178.358 175.900 -0.012 0.000 1.146 761 Y CA 1.111 59.200 58.100 -0.019 0.000 1.164 761 Y CB -0.708 37.742 38.460 -0.017 0.000 0.982 761 Y HN 0.091 nan 8.280 nan 0.000 0.515 762 I N -0.778 119.886 120.570 0.155 0.000 2.252 762 I HA -0.301 3.873 4.170 0.006 0.000 0.245 762 I C 2.533 178.679 176.117 0.049 0.000 1.102 762 I CA 1.181 62.529 61.300 0.081 0.000 1.385 762 I CB -0.605 37.433 38.000 0.064 0.000 1.064 762 I HN 0.123 nan 8.210 nan 0.000 0.414 763 A N -0.352 122.496 122.820 0.048 0.000 1.933 763 A HA -0.201 4.123 4.320 0.006 0.000 0.218 763 A C 2.074 179.664 177.584 0.011 0.000 1.175 763 A CA 1.531 53.585 52.037 0.028 0.000 0.628 763 A CB -0.917 18.100 19.000 0.029 0.000 0.814 763 A HN 0.577 nan 8.150 nan 0.000 0.444 764 C N -0.749 118.553 119.300 0.003 0.000 2.614 764 C HA 0.496 4.960 4.460 0.006 0.000 0.299 764 C C 1.755 176.711 174.990 -0.058 0.000 1.293 764 C CA -0.178 58.821 59.018 -0.032 0.000 1.713 764 C CB -1.233 26.476 27.740 -0.051 0.000 1.890 764 C HN 1.049 nan 8.230 nan 0.000 0.602 765 G N 1.326 110.104 108.800 -0.038 0.000 2.198 765 G HA2 -0.193 3.771 3.960 0.006 0.000 0.260 765 G HA3 -0.193 3.771 3.960 0.006 0.000 0.260 765 G C 0.021 174.870 174.900 -0.085 0.000 1.025 765 G CA 0.096 45.170 45.100 -0.044 0.000 0.769 765 G HN 0.526 nan 8.290 nan 0.000 0.507 766 Q N -0.014 119.702 119.800 -0.139 0.000 2.316 766 Q HA 0.354 4.698 4.340 0.006 0.000 0.215 766 Q C 0.001 175.946 176.000 -0.092 0.000 1.020 766 Q CA -0.576 55.076 55.803 -0.252 0.000 0.970 766 Q CB 0.582 28.882 28.738 -0.730 0.000 1.187 766 Q HN 0.333 nan 8.270 nan 0.000 0.546 767 D N 0.112 120.472 120.400 -0.067 0.000 2.352 767 D HA 0.218 4.862 4.640 0.006 0.000 0.245 767 D C 0.353 176.748 176.300 0.158 0.000 1.224 767 D CA -0.066 53.956 54.000 0.038 0.000 0.879 767 D CB 0.887 41.705 40.800 0.030 0.000 1.057 767 D HN 0.521 nan 8.370 nan 0.000 0.491 768 A N 3.911 126.822 122.820 0.151 0.000 2.019 768 A HA -0.060 4.264 4.320 0.006 0.000 0.219 768 A C 2.071 179.723 177.584 0.113 0.000 1.164 768 A CA 1.537 53.681 52.037 0.178 0.000 0.644 768 A CB -0.261 18.805 19.000 0.109 0.000 0.805 768 A HN 0.625 nan 8.150 nan 0.000 0.449 769 A N -0.711 122.160 122.820 0.086 0.000 2.070 769 A HA -0.171 4.153 4.320 0.006 0.000 0.220 769 A C 1.919 179.541 177.584 0.063 0.000 1.159 769 A CA 1.384 53.455 52.037 0.056 0.000 0.656 769 A CB -0.442 18.585 19.000 0.045 0.000 0.800 769 A HN 0.649 nan 8.150 nan 0.000 0.453 770 Q N 0.243 120.110 119.800 0.112 0.000 2.515 770 Q HA -0.120 4.224 4.340 0.006 0.000 0.212 770 Q C 1.256 177.302 176.000 0.076 0.000 0.970 770 Q CA 0.669 56.548 55.803 0.126 0.000 0.941 770 Q CB -0.150 28.701 28.738 0.188 0.000 0.998 770 Q HN 0.902 nan 8.270 nan 0.000 0.518 771 N N -0.643 118.051 118.700 -0.011 0.000 2.453 771 N HA -0.119 4.624 4.740 0.006 0.000 0.183 771 N C 1.394 176.854 175.510 -0.083 0.000 1.041 771 N CA 0.741 53.699 53.050 -0.152 0.000 0.900 771 N CB -0.572 37.797 38.487 -0.196 0.000 0.961 771 N HN 0.010 nan 8.380 nan 0.000 0.443 772 V N 0.637 120.532 119.914 -0.032 0.000 2.231 772 V HA -0.183 3.941 4.120 0.006 0.000 0.248 772 V C 2.431 178.514 176.094 -0.018 0.000 1.054 772 V CA 2.349 64.634 62.300 -0.025 0.000 1.015 772 V CB -1.181 30.638 31.823 -0.006 0.000 0.638 772 V HN 0.605 nan 8.190 nan 0.000 0.444 773 G N -2.058 106.747 108.800 0.009 0.000 2.595 773 G HA2 -0.089 3.875 3.960 0.006 0.000 0.213 773 G HA3 -0.089 3.875 3.960 0.006 0.000 0.213 773 G C 1.720 176.643 174.900 0.038 0.000 1.141 773 G CA 0.728 45.846 45.100 0.030 0.000 0.806 773 G HN 0.472 nan 8.290 nan 0.000 0.530 774 S N 1.102 116.814 115.700 0.019 0.000 2.419 774 S HA -0.072 4.402 4.470 0.006 0.000 0.233 774 S C 2.459 177.036 174.600 -0.038 0.000 1.016 774 S CA 1.153 59.359 58.200 0.010 0.000 0.974 774 S CB -0.074 63.127 63.200 0.002 0.000 0.786 774 S HN 0.311 nan 8.310 nan 0.000 0.492 775 S N 1.705 117.363 115.700 -0.069 0.000 2.561 775 S HA 0.114 4.588 4.470 0.006 0.000 0.225 775 S C 0.488 175.087 174.600 -0.000 0.000 0.977 775 S CA -0.124 58.034 58.200 -0.070 0.000 0.926 775 S CB -0.216 62.924 63.200 -0.100 0.000 0.769 775 S HN 0.447 nan 8.310 nan 0.000 0.533 776 N N 1.624 120.359 118.700 0.060 0.000 2.356 776 N HA 0.115 4.859 4.740 0.006 0.000 0.252 776 N C -0.474 175.196 175.510 0.266 0.000 1.241 776 N CA 0.406 53.551 53.050 0.158 0.000 0.861 776 N CB 0.481 39.174 38.487 0.344 0.000 1.075 776 N HN 0.275 nan 8.380 nan 0.000 0.461 777 C N 3.443 122.930 119.300 0.312 0.000 3.254 777 C HA 0.476 4.940 4.460 0.006 0.000 0.405 777 C C -1.021 174.186 174.990 0.362 0.000 1.027 777 C CA -0.988 58.217 59.018 0.312 0.000 1.192 777 C CB 0.198 28.018 27.740 0.133 0.000 1.567 777 C HN 0.766 nan 8.230 nan 0.000 0.582 778 I N 5.353 126.163 120.570 0.400 0.000 2.382 778 I HA 0.509 4.683 4.170 0.006 0.000 0.286 778 I C -0.030 176.192 176.117 0.176 0.000 1.002 778 I CA 0.350 61.857 61.300 0.345 0.000 1.135 778 I CB 1.625 39.858 38.000 0.389 0.000 1.288 778 I HN 0.775 nan 8.210 nan 0.000 0.448 779 T N 8.336 122.976 114.554 0.144 0.000 2.744 779 T HA 0.525 4.879 4.350 0.006 0.000 0.291 779 T C -0.277 174.464 174.700 0.069 0.000 0.957 779 T CA -0.284 61.865 62.100 0.081 0.000 1.002 779 T CB 0.652 69.562 68.868 0.071 0.000 0.919 779 T HN 0.366 nan 8.240 nan 0.000 0.468 780 L N 3.807 125.054 121.223 0.040 0.000 2.362 780 L HA 0.672 5.016 4.340 0.006 0.000 0.271 780 L C -0.387 176.501 176.870 0.029 0.000 1.002 780 L CA -0.850 54.020 54.840 0.050 0.000 0.818 780 L CB 2.030 44.135 42.059 0.077 0.000 1.298 780 L HN 0.439 nan 8.230 nan 0.000 0.420 781 M N 2.355 121.990 119.600 0.057 0.000 2.393 781 M HA 0.468 4.952 4.480 0.006 0.000 0.299 781 M C -1.102 175.268 176.300 0.117 0.000 1.103 781 M CA -0.365 54.972 55.300 0.062 0.000 0.910 781 M CB 2.990 35.610 32.600 0.033 0.000 1.659 781 M HN 0.518 nan 8.290 nan 0.000 0.445 782 E N 0.917 121.227 120.200 0.184 0.000 2.367 782 E HA 0.703 5.057 4.350 0.006 0.000 0.273 782 E C -1.274 175.407 176.600 0.135 0.000 0.903 782 E CA -0.804 55.695 56.400 0.164 0.000 0.764 782 E CB 2.612 32.436 29.700 0.207 0.000 1.252 782 E HN 0.766 nan 8.360 nan 0.000 0.446 783 A N 1.500 124.366 122.820 0.077 0.000 2.401 783 A HA 0.469 4.793 4.320 0.006 0.000 0.259 783 A C -0.183 177.431 177.584 0.051 0.000 1.103 783 A CA 0.145 52.216 52.037 0.057 0.000 0.789 783 A CB 0.927 19.947 19.000 0.033 0.000 1.035 783 A HN 0.334 nan 8.150 nan 0.000 0.491 784 S N 0.696 116.430 115.700 0.056 0.000 2.697 784 S HA 0.855 5.329 4.470 0.006 0.000 0.289 784 S C 0.064 174.681 174.600 0.028 0.000 1.149 784 S CA 0.643 58.867 58.200 0.039 0.000 0.850 784 S CB 1.227 64.480 63.200 0.088 0.000 1.151 784 S HN 2.733 nan 8.310 nan 0.000 0.491 785 G N 2.218 111.028 108.800 0.015 0.000 2.757 785 G HA2 -0.113 3.851 3.960 0.006 0.000 0.638 785 G HA3 -0.113 3.851 3.960 0.006 0.000 0.638 785 G C -2.401 172.502 174.900 0.005 0.000 1.344 785 G CA -0.217 44.890 45.100 0.013 0.000 0.855 785 G HN 0.590 nan 8.290 nan 0.000 0.537 786 P HA -0.004 nan 4.420 nan 0.000 0.215 786 P C 2.092 179.394 177.300 0.003 0.000 1.157 786 P CA 2.799 65.901 63.100 0.002 0.000 0.863 786 P CB -0.101 31.600 31.700 0.003 0.000 0.787 787 T N -5.148 109.409 114.554 0.006 0.000 3.100 787 T HA 0.056 4.410 4.350 0.006 0.000 0.253 787 T C 0.852 175.557 174.700 0.008 0.000 1.118 787 T CA 0.056 62.160 62.100 0.007 0.000 1.058 787 T CB -1.085 67.788 68.868 0.008 0.000 0.953 787 T HN 0.157 nan 8.240 nan 0.000 0.515 788 N N 0.936 119.642 118.700 0.010 0.000 2.747 788 N HA -0.187 4.557 4.740 0.006 0.000 0.249 788 N C 0.078 175.598 175.510 0.018 0.000 1.107 788 N CA 0.805 53.863 53.050 0.013 0.000 0.707 788 N CB -0.595 37.897 38.487 0.008 0.000 1.054 788 N HN 0.675 nan 8.380 nan 0.000 0.555 789 E N -0.541 119.671 120.200 0.019 0.000 2.511 789 E HA 0.068 4.422 4.350 0.006 0.000 0.209 789 E C -0.657 175.958 176.600 0.026 0.000 0.986 789 E CA -0.194 56.218 56.400 0.020 0.000 0.974 789 E CB 0.415 30.124 29.700 0.015 0.000 1.030 789 E HN 0.301 nan 8.360 nan 0.000 0.490 790 D N 1.083 121.502 120.400 0.033 0.000 2.264 790 D HA 0.134 4.778 4.640 0.006 0.000 0.249 790 D C -0.453 175.883 176.300 0.060 0.000 1.070 790 D CA -0.412 53.613 54.000 0.042 0.000 0.912 790 D CB 1.784 42.612 40.800 0.045 0.000 1.193 790 D HN -0.038 nan 8.370 nan 0.000 0.427 791 L N 3.210 124.467 121.223 0.058 0.000 2.261 791 L HA 0.189 4.533 4.340 0.006 0.000 0.289 791 L C -1.120 175.806 176.870 0.093 0.000 1.059 791 L CA -0.547 54.332 54.840 0.065 0.000 0.816 791 L CB 0.154 42.232 42.059 0.031 0.000 1.191 791 L HN 0.238 nan 8.230 nan 0.000 0.431 792 Y N 6.277 126.584 120.300 0.011 0.000 2.313 792 Y HA 0.581 5.135 4.550 0.006 0.000 0.332 792 Y C -0.708 175.200 175.900 0.014 0.000 1.071 792 Y CA -0.545 57.562 58.100 0.011 0.000 1.169 792 Y CB 0.937 39.402 38.460 0.008 0.000 1.192 792 Y HN 0.647 nan 8.280 nan 0.000 0.487 793 I N 5.972 126.126 120.570 -0.694 0.000 2.647 793 I HA 0.609 4.783 4.170 0.006 0.000 0.295 793 I C -1.411 174.298 176.117 -0.680 0.000 1.078 793 I CA -0.400 60.588 61.300 -0.520 0.000 1.048 793 I CB 1.729 39.597 38.000 -0.219 0.000 1.239 793 I HN 0.779 nan 8.210 nan 0.000 0.421 794 S N 5.706 121.171 115.700 -0.391 0.000 2.546 794 S HA 0.699 5.173 4.470 0.006 0.000 0.274 794 S C -1.351 173.204 174.600 -0.075 0.000 1.121 794 S CA -0.654 57.415 58.200 -0.218 0.000 0.887 794 S CB 1.597 64.728 63.200 -0.114 0.000 1.094 794 S HN 0.690 nan 8.310 nan 0.000 0.474 795 C N 2.148 121.424 119.300 -0.040 0.000 2.431 795 C HA 0.825 5.288 4.460 0.006 0.000 0.321 795 C C -0.237 174.760 174.990 0.010 0.000 1.202 795 C CA -0.335 58.684 59.018 0.002 0.000 1.398 795 C CB 1.209 28.948 27.740 -0.001 0.000 2.047 795 C HN 0.973 nan 8.230 nan 0.000 0.465 796 T N 4.902 119.476 114.554 0.033 0.000 2.809 796 T HA 0.538 4.891 4.350 0.006 0.000 0.284 796 T C -0.438 174.282 174.700 0.033 0.000 0.992 796 T CA -0.233 61.871 62.100 0.007 0.000 0.957 796 T CB 0.771 69.623 68.868 -0.027 0.000 0.942 796 T HN 0.563 nan 8.240 nan 0.000 0.439 797 M N 5.286 124.894 119.600 0.013 0.000 2.006 797 M HA 0.274 4.758 4.480 0.006 0.000 0.314 797 M C -1.894 174.406 176.300 0.000 0.000 0.926 797 M CA -2.132 53.195 55.300 0.046 0.000 0.906 797 M CB 2.492 35.118 32.600 0.044 0.000 1.422 797 M HN 0.257 nan 8.290 nan 0.000 0.397 798 P HA -0.013 nan 4.420 nan 0.000 0.241 798 P C 0.084 177.375 177.300 -0.014 0.000 1.191 798 P CA 0.721 63.771 63.100 -0.083 0.000 0.771 798 P CB 0.228 31.784 31.700 -0.240 0.000 0.929 799 S N -0.899 114.829 115.700 0.046 0.000 2.407 799 S HA 0.363 4.837 4.470 0.006 0.000 0.166 799 S C -0.223 174.420 174.600 0.071 0.000 1.445 799 S CA -0.677 57.557 58.200 0.057 0.000 1.260 799 S CB -1.101 62.147 63.200 0.080 0.000 1.401 799 S HN -0.090 nan 8.310 nan 0.000 0.379 800 I N 2.207 122.817 120.570 0.067 0.000 2.363 800 I HA 0.230 4.404 4.170 0.006 0.000 0.292 800 I C 0.071 176.253 176.117 0.108 0.000 1.075 800 I CA -0.095 61.268 61.300 0.104 0.000 1.333 800 I CB 0.638 38.692 38.000 0.090 0.000 1.415 800 I HN 0.427 nan 8.210 nan 0.000 0.502 801 E N 7.397 127.688 120.200 0.152 0.000 2.081 801 E HA 0.610 4.964 4.350 0.006 0.000 0.281 801 E C -0.699 175.933 176.600 0.053 0.000 0.986 801 E CA -0.132 56.327 56.400 0.100 0.000 0.796 801 E CB 1.737 31.502 29.700 0.108 0.000 1.085 801 E HN 0.472 nan 8.360 nan 0.000 0.398 802 I N 1.561 122.113 120.570 -0.030 0.000 3.004 802 I HA 0.698 4.872 4.170 0.006 0.000 0.305 802 I C -0.854 175.190 176.117 -0.121 0.000 1.312 802 I CA -0.563 60.650 61.300 -0.145 0.000 0.992 802 I CB 2.222 40.155 38.000 -0.111 0.000 1.282 802 I HN 0.591 nan 8.210 nan 0.000 0.449 803 G N 0.597 109.301 108.800 -0.160 0.000 2.673 803 G HA2 0.454 4.418 3.960 0.006 0.000 0.292 803 G HA3 0.454 4.418 3.960 0.006 0.000 0.292 803 G C -0.452 174.373 174.900 -0.126 0.000 1.450 803 G CA 0.224 45.250 45.100 -0.123 0.000 0.837 803 G HN 0.598 nan 8.290 nan 0.000 0.505 804 T N -2.659 111.831 114.554 -0.107 0.000 3.091 804 T HA 0.491 4.845 4.350 0.006 0.000 0.277 804 T C -0.003 174.646 174.700 -0.085 0.000 0.996 804 T CA -0.069 61.976 62.100 -0.092 0.000 0.897 804 T CB 0.395 69.216 68.868 -0.077 0.000 1.109 804 T HN 0.594 nan 8.240 nan 0.000 0.534 805 V N 0.836 120.693 119.914 -0.095 0.000 2.841 805 V HA 0.811 4.935 4.120 0.006 0.000 0.310 805 V C 0.587 176.634 176.094 -0.078 0.000 1.090 805 V CA 0.133 62.380 62.300 -0.088 0.000 0.930 805 V CB 1.099 32.852 31.823 -0.118 0.000 1.014 805 V HN 0.912 nan 8.190 nan 0.000 0.425 806 G N 2.741 111.506 108.800 -0.058 0.000 2.746 806 G HA2 0.433 4.397 3.960 0.006 0.000 0.685 806 G HA3 0.433 4.397 3.960 0.006 0.000 0.685 806 G C 0.532 175.407 174.900 -0.041 0.000 1.350 806 G CA -0.130 44.944 45.100 -0.044 0.000 0.837 806 G HN 2.386 nan 8.290 nan 0.000 0.564 807 G N -0.266 108.517 108.800 -0.027 0.000 2.596 807 G HA2 0.158 4.122 3.960 0.006 0.000 0.295 807 G HA3 0.158 4.122 3.960 0.006 0.000 0.295 807 G C 1.955 176.843 174.900 -0.019 0.000 1.240 807 G CA 1.982 47.069 45.100 -0.021 0.000 0.985 807 G HN 2.527 nan 8.290 nan 0.000 0.555 808 G N -0.568 108.220 108.800 -0.021 0.000 2.559 808 G HA2 0.171 4.135 3.960 0.006 0.000 0.216 808 G HA3 0.171 4.135 3.960 0.006 0.000 0.216 808 G C 1.845 176.730 174.900 -0.026 0.000 1.126 808 G CA 2.261 47.353 45.100 -0.014 0.000 0.778 808 G HN 1.931 nan 8.290 nan 0.000 0.543 809 T N -1.739 112.789 114.554 -0.043 0.000 3.113 809 T HA -0.009 4.345 4.350 0.006 0.000 0.263 809 T C 1.866 176.542 174.700 -0.041 0.000 1.143 809 T CA 0.840 62.911 62.100 -0.049 0.000 1.090 809 T CB -0.195 68.635 68.868 -0.064 0.000 0.922 809 T HN 0.107 nan 8.240 nan 0.000 0.521 810 N N 0.950 119.630 118.700 -0.034 0.000 2.463 810 N HA 0.208 4.952 4.740 0.006 0.000 0.181 810 N C 0.314 175.802 175.510 -0.038 0.000 1.078 810 N CA 0.203 53.234 53.050 -0.032 0.000 0.902 810 N CB -0.207 38.265 38.487 -0.024 0.000 0.970 810 N HN 0.520 nan 8.380 nan 0.000 0.451 811 L N 0.822 122.025 121.223 -0.033 0.000 2.371 811 L HA 0.208 4.552 4.340 0.006 0.000 0.272 811 L C 1.711 178.545 176.870 -0.059 0.000 1.124 811 L CA -0.440 54.373 54.840 -0.045 0.000 0.816 811 L CB 1.079 43.135 42.059 -0.005 0.000 1.129 811 L HN -0.079 nan 8.230 nan 0.000 0.448 812 L N 2.344 123.510 121.223 -0.095 0.000 2.017 812 L HA -0.125 4.219 4.340 0.006 0.000 0.208 812 L C -0.399 176.430 176.870 -0.069 0.000 1.073 812 L CA 1.457 56.243 54.840 -0.090 0.000 0.745 812 L CB -1.480 40.505 42.059 -0.123 0.000 0.894 812 L HN 0.588 nan 8.230 nan 0.000 0.432 813 P HA -0.184 nan 4.420 nan 0.000 0.215 813 P C 1.387 178.673 177.300 -0.024 0.000 1.153 813 P CA 1.113 64.188 63.100 -0.040 0.000 0.853 813 P CB -0.082 31.602 31.700 -0.025 0.000 0.788 814 Q N -0.292 119.496 119.800 -0.020 0.000 2.230 814 Q HA -0.128 4.216 4.340 0.006 0.000 0.202 814 Q C 1.968 177.953 176.000 -0.025 0.000 0.963 814 Q CA 1.262 57.054 55.803 -0.018 0.000 0.866 814 Q CB -1.111 27.618 28.738 -0.016 0.000 0.931 814 Q HN 0.442 nan 8.270 nan 0.000 0.452 815 Q N 0.687 120.468 119.800 -0.032 0.000 2.167 815 Q HA -0.020 4.324 4.340 0.006 0.000 0.202 815 Q C 2.097 178.083 176.000 -0.024 0.000 0.970 815 Q CA 1.317 57.102 55.803 -0.032 0.000 0.855 815 Q CB -0.160 28.555 28.738 -0.037 0.000 0.911 815 Q HN 0.516 nan 8.270 nan 0.000 0.438 816 A N 0.131 122.936 122.820 -0.024 0.000 1.902 816 A HA -0.189 4.135 4.320 0.006 0.000 0.217 816 A C 2.263 179.843 177.584 -0.007 0.000 1.181 816 A CA 1.213 53.240 52.037 -0.017 0.000 0.623 816 A CB -0.817 18.171 19.000 -0.020 0.000 0.818 816 A HN 0.470 nan 8.150 nan 0.000 0.443 817 C N -0.946 118.350 119.300 -0.006 0.000 2.440 817 C HA 0.038 4.502 4.460 0.006 0.000 0.278 817 C C 2.620 177.611 174.990 0.002 0.000 1.295 817 C CA 0.843 59.862 59.018 0.001 0.000 1.738 817 C CB -1.411 26.330 27.740 0.001 0.000 1.987 817 C HN 0.624 nan 8.230 nan 0.000 0.492 818 L N 0.119 121.336 121.223 -0.009 0.000 2.093 818 L HA -0.191 4.153 4.340 0.006 0.000 0.208 818 L C 2.751 179.625 176.870 0.006 0.000 1.085 818 L CA 1.406 56.239 54.840 -0.011 0.000 0.755 818 L CB -0.676 41.366 42.059 -0.027 0.000 0.904 818 L HN 0.436 nan 8.230 nan 0.000 0.435 819 Q N -0.620 119.183 119.800 0.004 0.000 2.124 819 Q HA -0.250 4.094 4.340 0.006 0.000 0.202 819 Q C 2.290 178.306 176.000 0.027 0.000 0.977 819 Q CA 1.551 57.361 55.803 0.011 0.000 0.850 819 Q CB -0.152 28.587 28.738 0.002 0.000 0.901 819 Q HN 0.483 nan 8.270 nan 0.000 0.429 820 M N 0.281 119.898 119.600 0.028 0.000 2.202 820 M HA -0.188 4.295 4.480 0.006 0.000 0.262 820 M C 1.335 177.684 176.300 0.083 0.000 1.063 820 M CA 1.433 56.759 55.300 0.043 0.000 1.097 820 M CB 0.172 32.794 32.600 0.036 0.000 1.382 820 M HN 0.196 nan 8.290 nan 0.000 0.413 821 L N -1.034 120.244 121.223 0.092 0.000 2.567 821 L HA 0.234 4.578 4.340 0.006 0.000 0.225 821 L C 1.224 178.206 176.870 0.187 0.000 1.119 821 L CA 0.342 55.283 54.840 0.169 0.000 0.871 821 L CB -0.159 41.942 42.059 0.070 0.000 1.036 821 L HN 0.603 nan 8.230 nan 0.000 0.459 822 G N 1.036 109.898 108.800 0.103 0.000 2.176 822 G HA2 -0.255 3.709 3.960 0.006 0.000 0.252 822 G HA3 -0.255 3.709 3.960 0.006 0.000 0.252 822 G C 0.533 175.472 174.900 0.065 0.000 1.024 822 G CA 0.394 45.544 45.100 0.083 0.000 0.755 822 G HN 0.364 nan 8.290 nan 0.000 0.507 823 V N -3.391 116.546 119.914 0.038 0.000 3.166 823 V HA 0.493 4.617 4.120 0.006 0.000 0.332 823 V C 0.603 176.689 176.094 -0.013 0.000 1.434 823 V CA 0.217 62.523 62.300 0.009 0.000 1.121 823 V CB 0.879 32.696 31.823 -0.010 0.000 1.062 823 V HN 0.413 nan 8.190 nan 0.000 0.489 824 Q N 2.059 121.854 119.800 -0.009 0.000 2.313 824 Q HA 0.474 4.818 4.340 0.006 0.000 0.266 824 Q C 0.788 176.772 176.000 -0.026 0.000 0.989 824 Q CA 1.788 57.578 55.803 -0.022 0.000 0.890 824 Q CB 1.040 29.768 28.738 -0.017 0.000 1.200 824 Q HN 1.158 nan 8.270 nan 0.000 0.396 825 G N 2.688 111.464 108.800 -0.039 0.000 2.697 825 G HA2 -0.207 3.757 3.960 0.006 0.000 0.240 825 G HA3 -0.207 3.757 3.960 0.006 0.000 0.240 825 G C -0.560 174.309 174.900 -0.052 0.000 1.346 825 G CA -0.267 44.807 45.100 -0.044 0.000 0.887 825 G HN 1.035 nan 8.290 nan 0.000 0.569 826 A N -1.219 121.570 122.820 -0.053 0.000 2.425 826 A HA 0.496 4.819 4.320 0.006 0.000 0.249 826 A C 0.888 178.456 177.584 -0.028 0.000 1.084 826 A CA 0.797 52.796 52.037 -0.062 0.000 0.781 826 A CB 0.620 19.585 19.000 -0.058 0.000 1.019 826 A HN 2.298 nan 8.150 nan 0.000 0.490 827 C N 3.904 123.189 119.300 -0.025 0.000 2.227 827 C HA 0.421 4.885 4.460 0.006 0.000 0.333 827 C C 1.614 176.618 174.990 0.023 0.000 1.145 827 C CA -0.635 58.383 59.018 0.001 0.000 1.643 827 C CB -1.279 26.462 27.740 0.002 0.000 2.185 827 C HN 1.057 nan 8.230 nan 0.000 0.497 828 K N 2.745 123.164 120.400 0.031 0.000 2.063 828 K HA -0.111 4.213 4.320 0.006 0.000 0.208 828 K C 1.498 178.132 176.600 0.057 0.000 1.048 828 K CA 2.236 58.554 56.287 0.052 0.000 0.928 828 K CB -0.031 32.495 32.500 0.042 0.000 0.713 828 K HN 0.757 nan 8.250 nan 0.000 0.442 829 D N -0.446 119.979 120.400 0.042 0.000 2.117 829 D HA -0.116 4.528 4.640 0.006 0.000 0.198 829 D C 0.301 176.629 176.300 0.048 0.000 0.982 829 D CA 1.073 55.097 54.000 0.040 0.000 0.828 829 D CB -0.078 40.740 40.800 0.030 0.000 0.967 829 D HN 0.321 nan 8.370 nan 0.000 0.464 830 N N 0.154 118.882 118.700 0.046 0.000 2.648 830 N HA 0.204 4.948 4.740 0.006 0.000 0.261 830 N C -2.932 172.607 175.510 0.050 0.000 1.138 830 N CA -1.527 51.553 53.050 0.050 0.000 0.804 830 N CB 1.662 40.172 38.487 0.038 0.000 1.237 830 N HN -0.268 nan 8.380 nan 0.000 0.532 831 P HA 0.114 nan 4.420 nan 0.000 0.265 831 P C 0.744 178.055 177.300 0.018 0.000 1.193 831 P CA 0.949 64.080 63.100 0.052 0.000 0.765 831 P CB 0.835 32.641 31.700 0.176 0.000 0.823 832 G N 2.467 111.247 108.800 -0.034 0.000 2.254 832 G HA2 -0.279 3.685 3.960 0.006 0.000 0.225 832 G HA3 -0.279 3.685 3.960 0.006 0.000 0.225 832 G C 1.245 176.134 174.900 -0.018 0.000 1.003 832 G CA 0.424 45.508 45.100 -0.028 0.000 0.622 832 G HN 0.511 nan 8.290 nan 0.000 0.507 833 E N 1.314 121.511 120.200 -0.005 0.000 2.110 833 E HA -0.051 4.302 4.350 0.006 0.000 0.193 833 E C 2.261 178.858 176.600 -0.006 0.000 0.988 833 E CA 1.948 58.350 56.400 0.002 0.000 0.804 833 E CB -0.309 29.400 29.700 0.015 0.000 0.745 833 E HN 0.510 nan 8.360 nan 0.000 0.458 834 N N -0.092 118.598 118.700 -0.016 0.000 2.142 834 N HA -0.082 4.662 4.740 0.006 0.000 0.186 834 N C 1.498 176.985 175.510 -0.040 0.000 1.023 834 N CA 1.492 54.529 53.050 -0.022 0.000 0.852 834 N CB -0.531 37.938 38.487 -0.029 0.000 0.998 834 N HN 0.274 nan 8.380 nan 0.000 0.424 835 A N 1.137 123.927 122.820 -0.050 0.000 1.930 835 A HA -0.050 4.274 4.320 0.006 0.000 0.217 835 A C 2.240 179.797 177.584 -0.045 0.000 1.175 835 A CA 0.975 52.977 52.037 -0.058 0.000 0.627 835 A CB -0.309 18.653 19.000 -0.064 0.000 0.815 835 A HN 0.193 nan 8.150 nan 0.000 0.443 836 R N -1.125 119.357 120.500 -0.031 0.000 2.075 836 R HA -0.156 4.187 4.340 0.006 0.000 0.232 836 R C 2.486 178.766 176.300 -0.033 0.000 1.126 836 R CA 1.592 57.678 56.100 -0.023 0.000 0.963 836 R CB -0.232 30.063 30.300 -0.009 0.000 0.858 836 R HN 0.614 nan 8.270 nan 0.000 0.435 837 Q N 1.006 120.786 119.800 -0.033 0.000 2.084 837 Q HA -0.152 4.192 4.340 0.006 0.000 0.202 837 Q C 1.883 177.811 176.000 -0.121 0.000 0.978 837 Q CA 1.367 57.139 55.803 -0.052 0.000 0.844 837 Q CB -0.307 28.426 28.738 -0.009 0.000 0.898 837 Q HN 0.212 nan 8.270 nan 0.000 0.426 838 L N 0.158 121.321 121.223 -0.101 0.000 2.046 838 L HA -0.029 4.315 4.340 0.006 0.000 0.208 838 L C 2.076 178.890 176.870 -0.093 0.000 1.077 838 L CA 2.256 57.026 54.840 -0.117 0.000 0.747 838 L CB -1.206 40.798 42.059 -0.092 0.000 0.896 838 L HN 0.265 nan 8.230 nan 0.000 0.432 839 A N -0.476 122.308 122.820 -0.059 0.000 1.902 839 A HA -0.200 4.124 4.320 0.006 0.000 0.217 839 A C 2.382 179.938 177.584 -0.046 0.000 1.181 839 A CA 1.619 53.641 52.037 -0.026 0.000 0.623 839 A CB -0.503 18.490 19.000 -0.012 0.000 0.818 839 A HN 0.502 nan 8.150 nan 0.000 0.443 840 R N -0.562 119.895 120.500 -0.072 0.000 2.081 840 R HA -0.054 4.290 4.340 0.006 0.000 0.235 840 R C 2.008 178.232 176.300 -0.128 0.000 1.131 840 R CA 1.542 57.595 56.100 -0.078 0.000 0.960 840 R CB -0.573 29.686 30.300 -0.067 0.000 0.856 840 R HN 0.576 nan 8.270 nan 0.000 0.436 841 I N 0.495 120.930 120.570 -0.225 0.000 2.226 841 I HA -0.257 3.917 4.170 0.006 0.000 0.245 841 I C 2.367 178.394 176.117 -0.150 0.000 1.100 841 I CA 1.121 62.238 61.300 -0.305 0.000 1.374 841 I CB -0.266 37.451 38.000 -0.472 0.000 1.057 841 I HN -0.048 nan 8.210 nan 0.000 0.413 842 V N -0.000 119.861 119.914 -0.088 0.000 2.295 842 V HA -0.355 3.769 4.120 0.006 0.000 0.246 842 V C 2.583 178.653 176.094 -0.039 0.000 1.049 842 V CA 2.005 64.286 62.300 -0.031 0.000 1.024 842 V CB -0.515 31.334 31.823 0.043 0.000 0.648 842 V HN 0.643 nan 8.190 nan 0.000 0.447 843 C N 0.761 120.039 119.300 -0.036 0.000 2.429 843 C HA -0.062 4.402 4.460 0.006 0.000 0.277 843 C C 2.938 177.908 174.990 -0.033 0.000 1.262 843 C CA 0.949 59.950 59.018 -0.029 0.000 1.733 843 C CB -1.525 26.203 27.740 -0.021 0.000 2.010 843 C HN 0.653 nan 8.230 nan 0.000 0.483 844 G N -0.552 108.223 108.800 -0.042 0.000 2.402 844 G HA2 -0.148 3.816 3.960 0.006 0.000 0.216 844 G HA3 -0.148 3.816 3.960 0.006 0.000 0.216 844 G C 1.767 176.652 174.900 -0.026 0.000 1.162 844 G CA 1.562 46.645 45.100 -0.029 0.000 0.777 844 G HN 0.539 nan 8.290 nan 0.000 0.539 845 T N 0.879 115.410 114.554 -0.038 0.000 2.821 845 T HA -0.077 4.277 4.350 0.006 0.000 0.267 845 T C 2.510 177.184 174.700 -0.044 0.000 1.046 845 T CA 1.026 63.107 62.100 -0.032 0.000 1.139 845 T CB -0.199 68.647 68.868 -0.037 0.000 0.871 845 T HN 0.049 nan 8.240 nan 0.000 0.454 846 V N 1.626 121.506 119.914 -0.057 0.000 2.343 846 V HA -0.195 3.929 4.120 0.006 0.000 0.247 846 V C 2.448 178.519 176.094 -0.040 0.000 1.051 846 V CA 1.755 64.010 62.300 -0.074 0.000 1.036 846 V CB -0.559 31.226 31.823 -0.064 0.000 0.654 846 V HN 0.481 nan 8.190 nan 0.000 0.451 847 M N -0.350 119.235 119.600 -0.025 0.000 2.117 847 M HA -0.166 4.318 4.480 0.006 0.000 0.262 847 M C 2.156 178.454 176.300 -0.004 0.000 1.065 847 M CA 2.114 57.403 55.300 -0.017 0.000 1.114 847 M CB -0.263 32.318 32.600 -0.030 0.000 1.361 847 M HN 0.370 nan 8.290 nan 0.000 0.408 848 A N -0.043 122.775 122.820 -0.002 0.000 1.902 848 A HA -0.068 4.256 4.320 0.006 0.000 0.217 848 A C 2.241 179.847 177.584 0.036 0.000 1.181 848 A CA 1.844 53.889 52.037 0.013 0.000 0.623 848 A CB -1.596 17.412 19.000 0.013 0.000 0.818 848 A HN 0.618 nan 8.150 nan 0.000 0.443 849 G N -0.642 108.177 108.800 0.032 0.000 2.408 849 G HA2 -0.161 3.802 3.960 0.006 0.000 0.217 849 G HA3 -0.161 3.802 3.960 0.006 0.000 0.217 849 G C 1.405 176.461 174.900 0.260 0.000 1.150 849 G CA 0.917 46.084 45.100 0.111 0.000 0.776 849 G HN 0.483 nan 8.290 nan 0.000 0.542 850 E N 0.338 120.625 120.200 0.144 0.000 2.077 850 E HA -0.031 4.322 4.350 0.006 0.000 0.193 850 E C 2.596 179.241 176.600 0.075 0.000 0.989 850 E CA 0.257 56.742 56.400 0.140 0.000 0.800 850 E CB -0.404 29.341 29.700 0.074 0.000 0.746 850 E HN 0.386 nan 8.360 nan 0.000 0.452 851 L N 0.666 121.916 121.223 0.046 0.000 1.989 851 L HA -0.236 4.108 4.340 0.006 0.000 0.211 851 L C 2.717 179.601 176.870 0.022 0.000 1.071 851 L CA 1.518 56.370 54.840 0.021 0.000 0.749 851 L CB -0.378 41.687 42.059 0.010 0.000 0.890 851 L HN 0.141 nan 8.230 nan 0.000 0.431 852 S N -0.425 115.297 115.700 0.036 0.000 2.356 852 S HA -0.206 4.268 4.470 0.006 0.000 0.223 852 S C 1.851 176.449 174.600 -0.004 0.000 1.032 852 S CA 1.542 59.756 58.200 0.024 0.000 1.005 852 S CB -0.260 62.964 63.200 0.039 0.000 0.867 852 S HN 0.317 nan 8.310 nan 0.000 0.449 853 L N 1.540 122.750 121.223 -0.021 0.000 2.056 853 L HA 0.060 4.403 4.340 0.006 0.000 0.207 853 L C 2.219 179.035 176.870 -0.090 0.000 1.078 853 L CA 1.786 56.547 54.840 -0.132 0.000 0.749 853 L CB -0.651 41.158 42.059 -0.417 0.000 0.901 853 L HN 0.296 nan 8.230 nan 0.000 0.433 854 M N -0.569 119.004 119.600 -0.046 0.000 2.159 854 M HA -0.124 4.360 4.480 0.006 0.000 0.263 854 M C 2.423 178.710 176.300 -0.022 0.000 1.063 854 M CA 1.687 56.970 55.300 -0.029 0.000 1.110 854 M CB -1.711 30.886 32.600 -0.005 0.000 1.374 854 M HN 0.440 nan 8.290 nan 0.000 0.411 855 A N 0.329 123.140 122.820 -0.016 0.000 1.902 855 A HA -0.016 4.308 4.320 0.006 0.000 0.217 855 A C 2.444 180.018 177.584 -0.017 0.000 1.181 855 A CA 2.178 54.208 52.037 -0.011 0.000 0.623 855 A CB -0.919 18.079 19.000 -0.005 0.000 0.818 855 A HN 0.481 nan 8.150 nan 0.000 0.443 856 A N -0.483 122.321 122.820 -0.027 0.000 1.933 856 A HA 0.003 4.327 4.320 0.006 0.000 0.218 856 A C 2.133 179.697 177.584 -0.033 0.000 1.175 856 A CA 1.452 53.471 52.037 -0.031 0.000 0.628 856 A CB -0.516 18.460 19.000 -0.041 0.000 0.814 856 A HN 0.476 nan 8.150 nan 0.000 0.444 857 L N -1.167 120.032 121.223 -0.040 0.000 2.179 857 L HA -0.082 4.262 4.340 0.006 0.000 0.208 857 L C 2.991 179.848 176.870 -0.023 0.000 1.096 857 L CA 0.807 55.625 54.840 -0.036 0.000 0.779 857 L CB -0.406 41.627 42.059 -0.044 0.000 0.922 857 L HN 0.423 nan 8.230 nan 0.000 0.443 858 A N 0.013 122.822 122.820 -0.018 0.000 1.929 858 A HA -0.036 4.288 4.320 0.006 0.000 0.216 858 A C 2.507 180.086 177.584 -0.009 0.000 1.176 858 A CA 1.417 53.448 52.037 -0.010 0.000 0.628 858 A CB -0.497 18.500 19.000 -0.006 0.000 0.816 858 A HN 0.350 nan 8.150 nan 0.000 0.444 859 A N -1.027 121.787 122.820 -0.011 0.000 1.873 859 A HA 0.407 4.731 4.320 0.006 0.000 0.215 859 A C 1.809 179.387 177.584 -0.010 0.000 1.186 859 A CA 1.727 53.759 52.037 -0.009 0.000 0.616 859 A CB -1.258 17.737 19.000 -0.009 0.000 0.823 859 A HN 2.163 nan 8.150 nan 0.000 0.442 860 G N 0.000 108.792 108.800 -0.014 0.000 5.446 860 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 860 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 860 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925