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 2o7c_1_B DATA FIRST_RESID 501 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT XYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.310 176.300 0.017 0.000 1.140 501 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 501 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 502 H N 0.018 119.020 119.070 -0.113 0.000 3.726 502 H HA 0.525 5.081 4.556 -0.000 0.000 0.461 502 H C 0.157 175.514 175.328 0.048 0.000 1.716 502 H CA 0.441 56.452 56.048 -0.062 0.000 1.671 502 H CB 0.404 30.094 29.762 -0.121 0.000 2.489 502 H HN 0.463 nan 8.280 nan 0.000 0.539 503 G N 0.244 109.076 108.800 0.054 0.000 2.571 503 G HA2 0.194 4.154 3.960 -0.000 0.000 0.225 503 G HA3 0.194 4.154 3.960 -0.000 0.000 0.225 503 G C -0.160 174.926 174.900 0.310 0.000 1.731 503 G CA 0.075 45.314 45.100 0.231 0.000 0.858 503 G HN 0.691 nan 8.290 nan 0.000 0.611 504 S N 0.986 116.820 115.700 0.224 0.000 3.964 504 S HA -0.230 4.240 4.470 -0.000 0.000 0.265 504 S C 0.125 174.751 174.600 0.043 0.000 0.774 504 S CA 0.459 58.725 58.200 0.112 0.000 1.337 504 S CB -1.470 61.718 63.200 -0.020 0.000 1.768 504 S HN 0.952 nan 8.310 nan 0.000 0.414 505 N N 2.938 121.620 118.700 -0.030 0.000 2.292 505 N HA -0.012 4.728 4.740 -0.000 0.000 0.258 505 N C 0.129 175.613 175.510 -0.044 0.000 1.261 505 N CA 0.992 53.965 53.050 -0.127 0.000 0.845 505 N CB 0.152 38.548 38.487 -0.151 0.000 1.064 505 N HN 0.723 nan 8.380 nan 0.000 0.471 506 K N 3.424 123.808 120.400 -0.026 0.000 6.691 506 K HA -0.204 4.116 4.320 -0.000 0.000 0.741 506 K C -0.895 175.706 176.600 0.003 0.000 2.096 506 K CA 0.758 57.051 56.287 0.009 0.000 1.671 506 K CB -1.253 31.251 32.500 0.008 0.000 1.891 506 K HN 1.125 nan 8.250 nan 0.000 0.314 507 L N 2.925 124.158 121.223 0.015 0.000 2.932 507 L HA -0.109 4.231 4.340 -0.000 0.000 0.604 507 L C -2.170 174.674 176.870 -0.044 0.000 1.002 507 L CA 0.322 55.162 54.840 -0.001 0.000 1.316 507 L CB -0.469 41.588 42.059 -0.004 0.000 1.668 507 L HN 0.514 nan 8.230 nan 0.000 0.803 508 P HA 0.128 nan 4.420 nan 0.000 0.272 508 P C 0.711 178.049 177.300 0.063 0.000 1.248 508 P CA 0.649 63.756 63.100 0.012 0.000 0.799 508 P CB 0.297 32.018 31.700 0.034 0.000 0.997 509 G N -0.774 108.090 108.800 0.106 0.000 2.699 509 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.246 509 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.246 509 G C 0.484 175.491 174.900 0.180 0.000 1.219 509 G CA -0.458 44.730 45.100 0.147 0.000 0.866 509 G HN 0.432 nan 8.290 nan 0.000 0.572 510 F N 1.666 121.667 119.950 0.086 0.000 2.069 510 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 510 F C 2.765 178.613 175.800 0.080 0.000 1.113 510 F CA 2.459 60.517 58.000 0.096 0.000 1.214 510 F CB -0.294 38.806 39.000 0.166 0.000 0.978 510 F HN 0.402 nan 8.300 nan 0.000 0.474 511 A N -0.740 122.303 122.820 0.372 0.000 1.940 511 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 511 A C 2.167 179.821 177.584 0.117 0.000 1.176 511 A CA 2.371 54.534 52.037 0.211 0.000 0.631 511 A CB -1.447 17.655 19.000 0.170 0.000 0.814 511 A HN 0.471 nan 8.150 nan 0.000 0.446 512 T N -0.587 114.057 114.554 0.150 0.000 2.777 512 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 512 T C 2.066 176.884 174.700 0.196 0.000 1.040 512 T CA 1.515 63.742 62.100 0.211 0.000 1.141 512 T CB -0.190 68.805 68.868 0.211 0.000 0.868 512 T HN 0.523 nan 8.240 nan 0.000 0.444 513 R N 0.833 121.376 120.500 0.072 0.000 2.090 513 R HA 0.170 4.510 4.340 -0.000 0.000 0.228 513 R C 2.725 178.992 176.300 -0.055 0.000 1.110 513 R CA 0.997 57.116 56.100 0.031 0.000 0.973 513 R CB -0.322 29.917 30.300 -0.101 0.000 0.869 513 R HN 0.315 nan 8.270 nan 0.000 0.440 514 A N 0.612 123.316 122.820 -0.193 0.000 2.121 514 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 514 A C 1.902 179.427 177.584 -0.098 0.000 1.154 514 A CA 1.069 52.984 52.037 -0.203 0.000 0.679 514 A CB -0.237 18.630 19.000 -0.222 0.000 0.795 514 A HN 0.193 nan 8.150 nan 0.000 0.458 515 I N -2.637 117.889 120.570 -0.073 0.000 3.039 515 I HA 0.025 4.195 4.170 -0.000 0.000 0.270 515 I C 1.951 177.914 176.117 -0.256 0.000 1.150 515 I CA 0.542 61.731 61.300 -0.185 0.000 1.448 515 I CB -0.078 37.768 38.000 -0.257 0.000 1.197 515 I HN 0.350 nan 8.210 nan 0.000 0.450 516 H N -1.683 117.429 119.070 0.069 0.000 2.855 516 H HA 0.140 4.696 4.556 -0.000 0.000 0.259 516 H C 0.240 175.630 175.328 0.102 0.000 0.972 516 H CA -0.190 55.920 56.048 0.103 0.000 1.213 516 H CB 0.036 29.863 29.762 0.108 0.000 1.451 516 H HN 0.220 nan 8.280 nan 0.000 0.484 517 H N 0.915 120.064 119.070 0.131 0.000 3.167 517 H HA 0.095 4.651 4.556 -0.000 0.000 0.306 517 H C 1.340 176.719 175.328 0.086 0.000 0.965 517 H CA 1.695 57.789 56.048 0.077 0.000 1.408 517 H CB 0.031 29.793 29.762 -0.000 0.000 1.406 517 H HN 0.667 nan 8.280 nan 0.000 0.576 518 G N 3.361 111.832 108.800 -0.549 0.000 2.179 518 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 518 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 518 G C -0.168 174.748 174.900 0.027 0.000 0.977 518 G CA 0.387 45.324 45.100 -0.273 0.000 0.641 518 G HN 0.760 nan 8.290 nan 0.000 0.533 519 Y N 1.124 121.386 120.300 -0.064 0.000 2.326 519 Y HA 0.572 5.122 4.550 -0.000 0.000 0.329 519 Y C -1.161 174.774 175.900 0.058 0.000 0.973 519 Y CA -1.150 56.951 58.100 0.002 0.000 1.162 519 Y CB 1.879 40.326 38.460 -0.022 0.000 1.147 519 Y HN 0.056 nan 8.280 nan 0.000 0.456 520 D N 8.392 128.495 120.400 -0.494 0.000 2.414 520 D HA 0.338 4.978 4.640 -0.000 0.000 0.232 520 D C -2.121 173.769 176.300 -0.683 0.000 1.070 520 D CA -2.672 51.083 54.000 -0.408 0.000 0.839 520 D CB 2.263 42.949 40.800 -0.190 0.000 1.079 520 D HN 0.292 nan 8.370 nan 0.000 0.521 521 P HA -0.193 nan 4.420 nan 0.000 0.217 521 P C 1.249 178.477 177.300 -0.119 0.000 1.148 521 P CA 1.088 63.998 63.100 -0.316 0.000 0.828 521 P CB 0.237 31.922 31.700 -0.024 0.000 0.783 522 Q N -0.083 119.645 119.800 -0.120 0.000 2.181 522 Q HA -0.202 4.138 4.340 -0.000 0.000 0.205 522 Q C 1.064 177.010 176.000 -0.090 0.000 0.980 522 Q CA 1.563 57.321 55.803 -0.075 0.000 0.862 522 Q CB -0.408 28.287 28.738 -0.073 0.000 0.905 522 Q HN 0.263 nan 8.270 nan 0.000 0.429 523 D N -0.751 119.564 120.400 -0.143 0.000 2.355 523 D HA -0.054 4.586 4.640 -0.000 0.000 0.218 523 D C 0.056 176.076 176.300 -0.466 0.000 1.004 523 D CA 0.670 54.511 54.000 -0.265 0.000 0.880 523 D CB 0.185 40.802 40.800 -0.305 0.000 0.911 523 D HN 0.422 nan 8.370 nan 0.000 0.528 524 H N -0.495 118.576 119.070 0.000 0.000 2.624 524 H HA 0.298 4.854 4.556 -0.000 0.000 0.233 524 H C 1.032 176.408 175.328 0.080 0.000 1.376 524 H CA -0.118 55.989 56.048 0.097 0.000 1.137 524 H CB 0.706 30.614 29.762 0.242 0.000 1.867 524 H HN 0.048 nan 8.280 nan 0.000 0.547 525 G N 0.779 109.628 108.800 0.083 0.000 2.203 525 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 525 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 525 G C 1.294 176.234 174.900 0.066 0.000 1.012 525 G CA 0.627 45.765 45.100 0.063 0.000 0.749 525 G HN 1.003 nan 8.290 nan 0.000 0.512 526 G N -1.560 107.281 108.800 0.069 0.000 2.162 526 G HA2 0.141 4.101 3.960 -0.000 0.000 0.260 526 G HA3 0.141 4.101 3.960 -0.000 0.000 0.260 526 G C 0.857 175.817 174.900 0.101 0.000 0.976 526 G CA 1.174 46.310 45.100 0.059 0.000 0.655 526 G HN 2.346 nan 8.290 nan 0.000 0.533 527 A N -0.106 122.810 122.820 0.159 0.000 2.515 527 A HA 0.568 4.888 4.320 -0.000 0.000 0.263 527 A C 1.533 179.261 177.584 0.240 0.000 1.096 527 A CA 0.812 52.951 52.037 0.170 0.000 0.769 527 A CB 0.283 19.387 19.000 0.174 0.000 1.040 527 A HN 1.249 nan 8.150 nan 0.000 0.505 528 L N 4.674 125.991 121.223 0.155 0.000 1.989 528 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 528 L C 0.973 177.947 176.870 0.173 0.000 1.071 528 L CA 1.969 56.911 54.840 0.170 0.000 0.749 528 L CB -0.320 41.790 42.059 0.084 0.000 0.890 528 L HN 0.459 nan 8.230 nan 0.000 0.431 529 V N 1.281 121.216 119.914 0.035 0.000 2.465 529 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 529 V C -2.088 173.883 176.094 -0.206 0.000 1.045 529 V CA -1.575 60.658 62.300 -0.112 0.000 0.938 529 V CB 0.548 32.310 31.823 -0.101 0.000 0.986 529 V HN 0.196 nan 8.190 nan 0.000 0.467 530 P HA 0.172 nan 4.420 nan 0.000 0.268 530 P C -2.445 174.713 177.300 -0.236 0.000 1.204 530 P CA -0.897 61.839 63.100 -0.608 0.000 0.768 530 P CB -0.277 30.837 31.700 -0.977 0.000 0.842 531 P HA 0.013 nan 4.420 nan 0.000 0.268 531 P C -0.607 176.647 177.300 -0.076 0.000 1.205 531 P CA 0.153 63.199 63.100 -0.090 0.000 0.771 531 P CB 0.402 32.045 31.700 -0.094 0.000 0.858 532 V N 4.187 124.039 119.914 -0.103 0.000 2.432 532 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 532 V C 0.155 176.198 176.094 -0.084 0.000 1.046 532 V CA -0.112 62.163 62.300 -0.043 0.000 0.945 532 V CB -0.453 31.343 31.823 -0.045 0.000 0.992 532 V HN 0.398 nan 8.190 nan 0.000 0.471 533 Y N 3.366 123.643 120.300 -0.038 0.000 2.735 533 Y HA 0.256 4.806 4.550 -0.000 0.000 0.354 533 Y C 1.059 176.935 175.900 -0.040 0.000 1.288 533 Y CA -0.185 57.901 58.100 -0.024 0.000 1.836 533 Y CB 0.180 38.658 38.460 0.030 0.000 1.920 533 Y HN 0.635 nan 8.280 nan 0.000 0.438 534 Q N 1.905 121.703 119.800 -0.004 0.000 3.026 534 Q HA 0.150 4.490 4.340 -0.000 0.000 0.258 534 Q C -0.367 175.589 176.000 -0.074 0.000 1.388 534 Q CA 0.077 55.868 55.803 -0.019 0.000 1.000 534 Q CB 0.053 28.776 28.738 -0.024 0.000 1.634 534 Q HN 0.414 nan 8.270 nan 0.000 0.571 535 T N -0.294 114.202 114.554 -0.098 0.000 2.916 535 T HA 0.704 5.054 4.350 -0.000 0.000 0.305 535 T C 0.102 174.670 174.700 -0.220 0.000 1.119 535 T CA 0.057 62.031 62.100 -0.210 0.000 1.008 535 T CB 1.378 70.014 68.868 -0.387 0.000 1.129 535 T HN 0.350 nan 8.240 nan 0.000 0.480 536 A N 2.722 125.419 122.820 -0.205 0.000 1.924 536 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 536 A C 1.273 178.752 177.584 -0.175 0.000 1.198 536 A CA 0.716 52.631 52.037 -0.203 0.000 0.657 536 A CB -0.333 18.584 19.000 -0.138 0.000 0.852 536 A HN 0.693 nan 8.150 nan 0.000 0.454 537 T N -1.327 113.148 114.554 -0.131 0.000 2.942 537 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 537 T C -1.650 172.889 174.700 -0.267 0.000 1.044 537 T CA -0.451 61.687 62.100 0.063 0.000 1.023 537 T CB 0.556 69.540 68.868 0.193 0.000 1.123 537 T HN 0.073 nan 8.240 nan 0.000 0.512 538 F N 1.299 121.285 119.950 0.060 0.000 2.556 538 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 538 F C 0.837 176.475 175.800 -0.271 0.000 1.106 538 F CA -0.821 57.164 58.000 -0.025 0.000 0.911 538 F CB 2.141 41.187 39.000 0.077 0.000 1.190 538 F HN 0.576 nan 8.300 nan 0.000 0.448 539 T N -0.523 113.950 114.554 -0.134 0.000 2.902 539 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 539 T C -0.670 173.815 174.700 -0.358 0.000 0.992 539 T CA -0.450 61.444 62.100 -0.345 0.000 1.015 539 T CB 0.849 69.638 68.868 -0.132 0.000 1.044 539 T HN 0.279 nan 8.240 nan 0.000 0.520 540 F N 0.887 120.894 119.950 0.094 0.000 2.538 540 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 540 F C -1.061 174.687 175.800 -0.086 0.000 1.066 540 F CA -2.494 55.505 58.000 -0.002 0.000 0.946 540 F CB 1.489 40.580 39.000 0.152 0.000 1.199 540 F HN 0.409 nan 8.300 nan 0.000 0.473 541 P HA 0.045 nan 4.420 nan 0.000 0.227 541 P C -0.070 177.251 177.300 0.036 0.000 1.161 541 P CA 0.857 63.922 63.100 -0.059 0.000 0.788 541 P CB 0.331 31.917 31.700 -0.191 0.000 0.822 542 T N -4.194 110.423 114.554 0.106 0.000 2.769 542 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 542 T C 0.860 175.644 174.700 0.141 0.000 1.400 542 T CA -0.196 61.972 62.100 0.113 0.000 1.007 542 T CB 1.544 70.464 68.868 0.087 0.000 1.392 542 T HN -0.178 nan 8.240 nan 0.000 0.500 543 V N -0.563 119.407 119.914 0.093 0.000 2.548 543 V HA -0.021 4.099 4.120 -0.000 0.000 0.249 543 V C 2.236 178.313 176.094 -0.028 0.000 1.055 543 V CA 1.530 63.859 62.300 0.049 0.000 1.065 543 V CB -1.136 30.722 31.823 0.058 0.000 0.681 543 V HN 0.895 nan 8.190 nan 0.000 0.462 544 E N 0.152 120.356 120.200 0.006 0.000 2.204 544 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 544 E C 2.040 178.606 176.600 -0.056 0.000 0.990 544 E CA 1.839 58.226 56.400 -0.021 0.000 0.821 544 E CB -0.598 29.108 29.700 0.010 0.000 0.750 544 E HN 0.807 nan 8.360 nan 0.000 0.477 545 Y N 2.054 122.263 120.300 -0.151 0.000 2.243 545 Y HA 0.042 4.592 4.550 -0.000 0.000 0.293 545 Y C 2.542 178.166 175.900 -0.459 0.000 1.124 545 Y CA 1.552 59.543 58.100 -0.182 0.000 1.159 545 Y CB -0.381 38.049 38.460 -0.051 0.000 1.008 545 Y HN 0.024 nan 8.280 nan 0.000 0.527 546 G N 0.213 108.667 108.800 -0.577 0.000 2.421 546 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 546 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 546 G C 1.810 176.015 174.900 -1.158 0.000 1.171 546 G CA 0.983 45.060 45.100 -1.704 0.000 0.775 546 G HN 0.579 nan 8.290 nan 0.000 0.543 547 A N 1.261 123.789 122.820 -0.487 0.000 1.883 547 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 547 A C 2.807 180.239 177.584 -0.252 0.000 1.186 547 A CA 2.500 54.419 52.037 -0.195 0.000 0.624 547 A CB -0.846 18.098 19.000 -0.093 0.000 0.822 547 A HN 0.887 nan 8.150 nan 0.000 0.444 548 A N -1.644 120.978 122.820 -0.331 0.000 2.015 548 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 548 A C 2.199 179.567 177.584 -0.360 0.000 1.163 548 A CA 1.529 53.387 52.037 -0.299 0.000 0.646 548 A CB -1.039 17.774 19.000 -0.311 0.000 0.806 548 A HN 0.593 nan 8.150 nan 0.000 0.448 549 C N -1.942 117.016 119.300 -0.569 0.000 2.467 549 C HA 0.085 4.545 4.460 -0.000 0.000 0.279 549 C C 2.276 177.068 174.990 -0.329 0.000 1.347 549 C CA 0.454 59.179 59.018 -0.487 0.000 1.748 549 C CB -1.542 25.842 27.740 -0.593 0.000 1.977 549 C HN 0.695 nan 8.230 nan 0.000 0.501 550 F N 0.505 120.291 119.950 -0.274 0.000 2.512 550 F HA 0.097 4.624 4.527 -0.000 0.000 0.296 550 F C 2.344 178.052 175.800 -0.153 0.000 1.110 550 F CA 0.642 58.477 58.000 -0.275 0.000 1.446 550 F CB -0.131 38.668 39.000 -0.335 0.000 1.092 550 F HN 0.131 nan 8.300 nan 0.000 0.554 551 A N -0.124 122.701 122.820 0.008 0.000 2.275 551 A HA 0.425 4.745 4.320 -0.000 0.000 0.212 551 A C 1.906 179.475 177.584 -0.024 0.000 1.201 551 A CA 0.722 52.752 52.037 -0.011 0.000 0.843 551 A CB -0.862 18.115 19.000 -0.037 0.000 0.873 551 A HN 0.490 nan 8.150 nan 0.000 0.492 552 G N 0.318 109.099 108.800 -0.032 0.000 2.162 552 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 552 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 552 G C 0.523 175.386 174.900 -0.062 0.000 0.976 552 G CA 0.647 45.728 45.100 -0.032 0.000 0.655 552 G HN 0.798 nan 8.290 nan 0.000 0.533 553 E N -0.901 119.244 120.200 -0.091 0.000 2.479 553 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 553 E C 0.783 177.304 176.600 -0.131 0.000 1.049 553 E CA 0.221 56.566 56.400 -0.093 0.000 0.870 553 E CB 0.387 30.037 29.700 -0.084 0.000 0.944 553 E HN 0.412 nan 8.360 nan 0.000 0.492 554 Q N 1.426 121.113 119.800 -0.188 0.000 2.321 554 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 554 Q C -1.439 174.432 176.000 -0.214 0.000 1.032 554 Q CA -0.595 55.048 55.803 -0.267 0.000 0.784 554 Q CB 2.007 30.429 28.738 -0.526 0.000 1.264 554 Q HN 0.208 nan 8.270 nan 0.000 0.448 555 A N 2.203 124.941 122.820 -0.138 0.000 2.401 555 A HA 0.806 5.126 4.320 -0.000 0.000 0.259 555 A C 0.216 177.771 177.584 -0.050 0.000 1.103 555 A CA 0.680 52.665 52.037 -0.086 0.000 0.789 555 A CB 0.042 19.021 19.000 -0.035 0.000 1.035 555 A HN 1.132 nan 8.150 nan 0.000 0.491 556 G N 1.470 110.228 108.800 -0.072 0.000 2.318 556 G HA2 0.333 4.293 3.960 -0.000 0.000 0.302 556 G HA3 0.333 4.293 3.960 -0.000 0.000 0.302 556 G C -0.910 173.938 174.900 -0.087 0.000 1.633 556 G CA -0.964 44.170 45.100 0.056 0.000 0.965 556 G HN 0.911 nan 8.290 nan 0.000 0.698 557 H N -0.176 118.790 119.070 -0.174 0.000 2.505 557 H HA 0.675 5.231 4.556 -0.000 0.000 0.358 557 H C 0.919 176.255 175.328 0.013 0.000 1.304 557 H CA 0.786 56.548 56.048 -0.476 0.000 1.393 557 H CB 1.369 30.234 29.762 -1.496 0.000 1.591 557 H HN 0.796 nan 8.280 nan 0.000 0.595 558 F N -2.794 117.279 119.950 0.204 0.000 2.841 558 F HA 0.273 4.800 4.527 -0.000 0.000 0.410 558 F C -0.923 175.268 175.800 0.652 0.000 0.898 558 F CA -0.589 57.695 58.000 0.473 0.000 0.967 558 F CB 1.073 40.440 39.000 0.612 0.000 1.227 558 F HN 0.343 nan 8.300 nan 0.000 0.570 559 Y N 1.326 121.713 120.300 0.144 0.000 2.299 559 Y HA 0.378 4.928 4.550 -0.000 0.000 0.318 559 Y C 0.669 176.626 175.900 0.095 0.000 1.205 559 Y CA -0.742 57.518 58.100 0.266 0.000 1.106 559 Y CB 1.981 40.690 38.460 0.416 0.000 1.246 559 Y HN 0.025 nan 8.280 nan 0.000 0.415 560 S N 3.371 118.995 115.700 -0.127 0.000 2.465 560 S HA -0.198 4.272 4.470 -0.000 0.000 0.241 560 S C 1.900 176.425 174.600 -0.125 0.000 1.000 560 S CA 1.622 59.779 58.200 -0.072 0.000 0.964 560 S CB -0.156 63.023 63.200 -0.034 0.000 0.763 560 S HN 0.754 nan 8.310 nan 0.000 0.512 561 R N 0.770 121.158 120.500 -0.187 0.000 2.073 561 R HA 0.002 4.341 4.340 -0.000 0.000 0.229 561 R C 1.803 178.135 176.300 0.053 0.000 1.120 561 R CA 1.254 57.353 56.100 -0.001 0.000 0.967 561 R CB -0.267 30.131 30.300 0.164 0.000 0.862 561 R HN 0.288 nan 8.270 nan 0.000 0.436 562 I N -0.519 120.095 120.570 0.072 0.000 2.235 562 I HA -0.021 4.149 4.170 -0.000 0.000 0.241 562 I C 0.727 176.807 176.117 -0.062 0.000 1.085 562 I CA 1.160 62.475 61.300 0.025 0.000 1.378 562 I CB 0.081 38.091 38.000 0.017 0.000 1.076 562 I HN 0.136 nan 8.210 nan 0.000 0.415 563 S N -0.681 114.938 115.700 -0.136 0.000 2.535 563 S HA 0.514 4.984 4.470 -0.000 0.000 0.272 563 S C -1.202 173.409 174.600 0.018 0.000 1.149 563 S CA -0.814 57.327 58.200 -0.098 0.000 0.888 563 S CB 0.925 63.997 63.200 -0.213 0.000 1.110 563 S HN 0.229 nan 8.310 nan 0.000 0.463 564 N N 3.257 121.992 118.700 0.059 0.000 2.249 564 N HA 0.620 5.360 4.740 -0.000 0.000 0.296 564 N C -2.219 173.233 175.510 -0.095 0.000 1.051 564 N CA -2.121 50.929 53.050 0.001 0.000 0.815 564 N CB 2.205 40.723 38.487 0.052 0.000 1.487 564 N HN 0.246 nan 8.380 nan 0.000 0.475 565 P HA -0.129 nan 4.420 nan 0.000 0.216 565 P C 0.754 177.944 177.300 -0.184 0.000 1.153 565 P CA 1.506 64.346 63.100 -0.433 0.000 0.858 565 P CB 0.179 31.310 31.700 -0.948 0.000 0.789 566 T N -0.620 113.877 114.554 -0.094 0.000 2.777 566 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 566 T C 1.657 176.339 174.700 -0.031 0.000 1.040 566 T CA 1.015 63.100 62.100 -0.024 0.000 1.141 566 T CB -0.764 68.130 68.868 0.043 0.000 0.868 566 T HN -0.044 nan 8.240 nan 0.000 0.444 567 L N 1.707 122.921 121.223 -0.015 0.000 2.093 567 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 567 L C 2.264 179.131 176.870 -0.005 0.000 1.085 567 L CA 1.253 56.089 54.840 -0.007 0.000 0.755 567 L CB -0.730 41.332 42.059 0.005 0.000 0.904 567 L HN 0.156 nan 8.230 nan 0.000 0.435 568 N N -0.642 118.057 118.700 -0.002 0.000 2.205 568 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 568 N C 1.891 177.407 175.510 0.011 0.000 1.015 568 N CA 0.978 54.035 53.050 0.011 0.000 0.862 568 N CB -0.281 38.226 38.487 0.033 0.000 0.986 568 N HN 0.284 nan 8.380 nan 0.000 0.429 569 L N 0.561 121.780 121.223 -0.008 0.000 2.044 569 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 569 L C 2.121 178.991 176.870 0.001 0.000 1.075 569 L CA 0.839 55.678 54.840 -0.003 0.000 0.747 569 L CB -0.322 41.707 42.059 -0.049 0.000 0.903 569 L HN 0.202 nan 8.230 nan 0.000 0.435 570 L N -0.015 121.196 121.223 -0.020 0.000 2.042 570 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 570 L C 2.370 179.236 176.870 -0.006 0.000 1.076 570 L CA 1.793 56.619 54.840 -0.023 0.000 0.749 570 L CB -0.229 41.812 42.059 -0.029 0.000 0.893 570 L HN 0.394 nan 8.230 nan 0.000 0.432 571 E N -0.192 120.011 120.200 0.005 0.000 2.031 571 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 571 E C 2.186 178.802 176.600 0.028 0.000 0.994 571 E CA 1.294 57.702 56.400 0.014 0.000 0.800 571 E CB -0.198 29.512 29.700 0.017 0.000 0.752 571 E HN 0.620 nan 8.360 nan 0.000 0.447 572 A N 1.274 124.126 122.820 0.052 0.000 1.933 572 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 572 A C 2.093 179.761 177.584 0.139 0.000 1.175 572 A CA 1.595 53.694 52.037 0.103 0.000 0.628 572 A CB -0.427 18.650 19.000 0.129 0.000 0.814 572 A HN 0.068 nan 8.150 nan 0.000 0.444 573 R N -1.481 119.095 120.500 0.127 0.000 2.066 573 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 573 R C 2.115 178.376 176.300 -0.065 0.000 1.131 573 R CA 1.678 57.828 56.100 0.084 0.000 0.955 573 R CB -0.243 30.084 30.300 0.045 0.000 0.851 573 R HN 0.369 nan 8.270 nan 0.000 0.432 574 M N 0.050 119.621 119.600 -0.048 0.000 2.175 574 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 574 M C 2.297 178.562 176.300 -0.057 0.000 1.063 574 M CA 1.590 56.848 55.300 -0.069 0.000 1.119 574 M CB -0.917 31.651 32.600 -0.053 0.000 1.377 574 M HN 0.306 nan 8.290 nan 0.000 0.415 575 A N -0.903 121.894 122.820 -0.039 0.000 1.902 575 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 575 A C 2.477 180.005 177.584 -0.092 0.000 1.181 575 A CA 2.247 54.264 52.037 -0.033 0.000 0.623 575 A CB -0.908 18.088 19.000 -0.007 0.000 0.818 575 A HN 0.494 nan 8.150 nan 0.000 0.443 576 S N -0.384 115.192 115.700 -0.207 0.000 2.355 576 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 576 S C 1.933 176.388 174.600 -0.241 0.000 1.031 576 S CA 1.386 59.372 58.200 -0.356 0.000 0.993 576 S CB -0.497 62.148 63.200 -0.925 0.000 0.859 576 S HN 0.492 nan 8.310 nan 0.000 0.453 577 L N 0.886 121.967 121.223 -0.235 0.000 2.131 577 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 577 L C 2.535 179.435 176.870 0.050 0.000 1.092 577 L CA 1.127 55.855 54.840 -0.186 0.000 0.759 577 L CB -0.440 41.459 42.059 -0.267 0.000 0.903 577 L HN 0.316 nan 8.230 nan 0.000 0.435 578 E N -0.022 120.196 120.200 0.030 0.000 2.442 578 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 578 E C 1.386 178.014 176.600 0.046 0.000 1.030 578 E CA 0.729 57.177 56.400 0.080 0.000 0.869 578 E CB 0.437 30.193 29.700 0.094 0.000 0.857 578 E HN 0.481 nan 8.360 nan 0.000 0.505 579 G N 1.218 110.022 108.800 0.006 0.000 2.160 579 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 579 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 579 G C 0.511 175.410 174.900 -0.001 0.000 1.022 579 G CA 0.243 45.342 45.100 -0.002 0.000 0.741 579 G HN 0.472 nan 8.290 nan 0.000 0.508 580 G N -1.478 107.320 108.800 -0.003 0.000 2.521 580 G HA2 0.641 4.601 3.960 -0.000 0.000 0.323 580 G HA3 0.641 4.601 3.960 -0.000 0.000 0.323 580 G C 0.523 175.423 174.900 0.001 0.000 1.211 580 G CA 0.259 45.361 45.100 0.005 0.000 0.979 580 G HN 0.229 nan 8.290 nan 0.000 0.490 581 E N -0.789 119.417 120.200 0.009 0.000 2.122 581 E HA 0.275 4.625 4.350 -0.000 0.000 0.190 581 E C 0.976 177.587 176.600 0.017 0.000 0.977 581 E CA 0.878 57.285 56.400 0.012 0.000 0.820 581 E CB 0.288 29.996 29.700 0.013 0.000 0.770 581 E HN 0.505 nan 8.360 nan 0.000 0.462 582 A N -0.080 122.751 122.820 0.018 0.000 2.609 582 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 582 A C -0.526 177.073 177.584 0.024 0.000 1.096 582 A CA -0.203 51.847 52.037 0.022 0.000 0.684 582 A CB 1.805 20.817 19.000 0.020 0.000 1.282 582 A HN 0.144 nan 8.150 nan 0.000 0.412 583 G N -0.622 108.193 108.800 0.025 0.000 2.658 583 G HA2 0.666 4.626 3.960 -0.000 0.000 0.292 583 G HA3 0.666 4.626 3.960 -0.000 0.000 0.292 583 G C -1.706 173.211 174.900 0.027 0.000 1.320 583 G CA -0.560 44.557 45.100 0.029 0.000 0.933 583 G HN 0.955 nan 8.290 nan 0.000 0.476 584 L N 0.275 121.517 121.223 0.033 0.000 2.493 584 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 584 L C -0.436 176.453 176.870 0.032 0.000 0.954 584 L CA -0.885 53.973 54.840 0.030 0.000 0.844 584 L CB 1.893 43.973 42.059 0.035 0.000 1.302 584 L HN 0.785 nan 8.230 nan 0.000 0.405 585 A N 4.980 127.814 122.820 0.024 0.000 2.305 585 A HA 0.855 5.175 4.320 -0.000 0.000 0.322 585 A C -1.127 176.473 177.584 0.026 0.000 1.187 585 A CA -0.347 51.704 52.037 0.023 0.000 0.825 585 A CB 1.234 20.241 19.000 0.012 0.000 1.164 585 A HN 0.567 nan 8.150 nan 0.000 0.498 586 L N 0.628 121.869 121.223 0.029 0.000 2.341 586 L HA 0.642 4.982 4.340 -0.000 0.000 0.254 586 L C 1.398 178.285 176.870 0.029 0.000 1.040 586 L CA -0.161 54.697 54.840 0.030 0.000 0.837 586 L CB 1.512 43.590 42.059 0.033 0.000 1.425 586 L HN 0.728 nan 8.230 nan 0.000 0.414 587 A N -0.033 122.804 122.820 0.028 0.000 2.125 587 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 587 A C 0.712 178.314 177.584 0.031 0.000 1.156 587 A CA 1.550 53.604 52.037 0.029 0.000 0.671 587 A CB -0.600 18.417 19.000 0.029 0.000 0.794 587 A HN 0.796 nan 8.150 nan 0.000 0.459 588 S N -5.232 110.486 115.700 0.029 0.000 2.643 588 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 588 S C 0.892 175.507 174.600 0.025 0.000 1.130 588 S CA 0.081 58.298 58.200 0.029 0.000 0.817 588 S CB 0.608 63.829 63.200 0.034 0.000 1.107 588 S HN 0.802 nan 8.310 nan 0.000 0.471 589 G N 0.617 109.428 108.800 0.018 0.000 2.418 589 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 589 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 589 G C 1.165 176.070 174.900 0.007 0.000 1.158 589 G CA 1.124 46.230 45.100 0.011 0.000 0.771 589 G HN 0.539 nan 8.290 nan 0.000 0.545 590 M N 1.207 120.814 119.600 0.012 0.000 2.213 590 M HA 0.024 4.504 4.480 -0.000 0.000 0.263 590 M C 2.789 179.048 176.300 -0.068 0.000 1.062 590 M CA 1.115 56.406 55.300 -0.015 0.000 1.105 590 M CB -1.593 31.022 32.600 0.024 0.000 1.385 590 M HN 0.272 nan 8.290 nan 0.000 0.417 591 G N -0.204 108.582 108.800 -0.022 0.000 2.422 591 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 591 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 591 G C 1.663 176.559 174.900 -0.007 0.000 1.146 591 G CA 1.153 46.245 45.100 -0.013 0.000 0.769 591 G HN 0.539 nan 8.290 nan 0.000 0.547 592 A N 0.601 123.425 122.820 0.006 0.000 1.872 592 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 592 A C 2.389 179.980 177.584 0.012 0.000 1.187 592 A CA 1.124 53.176 52.037 0.025 0.000 0.614 592 A CB -0.302 18.726 19.000 0.046 0.000 0.826 592 A HN 0.349 nan 8.150 nan 0.000 0.442 593 I N 0.304 120.866 120.570 -0.013 0.000 2.142 593 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 593 I C 2.958 178.982 176.117 -0.155 0.000 1.078 593 I CA 1.949 63.230 61.300 -0.033 0.000 1.343 593 I CB -0.599 37.385 38.000 -0.028 0.000 1.046 593 I HN 0.543 nan 8.210 nan 0.000 0.405 594 T N -2.274 112.078 114.554 -0.337 0.000 2.746 594 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 594 T C 1.989 176.658 174.700 -0.051 0.000 1.039 594 T CA 1.676 63.451 62.100 -0.541 0.000 1.142 594 T CB -0.605 67.857 68.868 -0.677 0.000 0.866 594 T HN 0.187 nan 8.240 nan 0.000 0.444 595 S N 1.190 116.919 115.700 0.048 0.000 2.382 595 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 595 S C 2.295 176.970 174.600 0.124 0.000 1.027 595 S CA 1.562 59.845 58.200 0.138 0.000 0.991 595 S CB -0.825 62.426 63.200 0.085 0.000 0.823 595 S HN 0.701 nan 8.310 nan 0.000 0.469 596 T N 2.979 117.574 114.554 0.069 0.000 2.668 596 T HA 0.062 4.412 4.350 -0.000 0.000 0.262 596 T C 1.795 176.538 174.700 0.071 0.000 1.045 596 T CA 1.021 63.162 62.100 0.068 0.000 1.152 596 T CB -0.468 68.437 68.868 0.063 0.000 0.864 596 T HN 0.256 nan 8.240 nan 0.000 0.419 597 L N -1.044 120.197 121.223 0.031 0.000 2.083 597 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 597 L C 2.463 179.358 176.870 0.042 0.000 1.083 597 L CA 1.301 56.136 54.840 -0.009 0.000 0.752 597 L CB -0.588 41.428 42.059 -0.072 0.000 0.899 597 L HN 0.374 nan 8.230 nan 0.000 0.433 598 W N 0.087 121.449 121.300 0.103 0.000 2.374 598 W HA -0.217 4.443 4.660 -0.000 0.000 0.288 598 W C 2.864 179.397 176.519 0.023 0.000 1.218 598 W CA 1.274 58.657 57.345 0.065 0.000 1.245 598 W CB -0.065 29.422 29.460 0.044 0.000 1.126 598 W HN 0.182 nan 8.180 nan 0.000 0.545 599 T N -1.376 113.329 114.554 0.252 0.000 3.051 599 T HA 0.011 4.361 4.350 -0.000 0.000 0.255 599 T C 1.589 176.353 174.700 0.108 0.000 1.085 599 T CA 0.677 62.869 62.100 0.153 0.000 1.109 599 T CB -0.118 68.818 68.868 0.113 0.000 0.921 599 T HN 0.054 nan 8.240 nan 0.000 0.488 600 L N 0.013 121.292 121.223 0.093 0.000 2.162 600 L HA 0.401 4.741 4.340 -0.000 0.000 0.205 600 L C 0.715 177.616 176.870 0.051 0.000 1.086 600 L CA 0.445 55.321 54.840 0.061 0.000 0.778 600 L CB -0.108 41.979 42.059 0.046 0.000 0.928 600 L HN 0.234 nan 8.230 nan 0.000 0.446 601 L N -0.225 121.029 121.223 0.052 0.000 2.344 601 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 601 L C -0.158 176.757 176.870 0.076 0.000 1.035 601 L CA -0.576 54.285 54.840 0.035 0.000 0.807 601 L CB 1.331 43.373 42.059 -0.027 0.000 1.237 601 L HN -0.002 nan 8.230 nan 0.000 0.442 602 R N 0.912 121.448 120.500 0.061 0.000 2.817 602 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 602 R C -2.720 173.621 176.300 0.068 0.000 1.027 602 R CA -2.446 53.702 56.100 0.081 0.000 0.928 602 R CB 1.499 31.839 30.300 0.067 0.000 1.228 602 R HN 0.197 nan 8.270 nan 0.000 0.469 603 P HA 0.042 nan 4.420 nan 0.000 0.262 603 P C 0.645 177.971 177.300 0.043 0.000 1.182 603 P CA 1.291 64.434 63.100 0.073 0.000 0.761 603 P CB 0.354 32.105 31.700 0.086 0.000 0.795 604 G N 2.053 110.870 108.800 0.027 0.000 2.254 604 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 604 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 604 G C 0.011 174.915 174.900 0.008 0.000 1.003 604 G CA -0.312 44.797 45.100 0.016 0.000 0.622 604 G HN 0.505 nan 8.290 nan 0.000 0.507 605 D N 1.224 121.628 120.400 0.007 0.000 2.372 605 D HA 0.493 5.133 4.640 -0.000 0.000 0.243 605 D C 0.381 176.668 176.300 -0.022 0.000 1.121 605 D CA 0.262 54.260 54.000 -0.003 0.000 0.898 605 D CB 1.282 42.081 40.800 -0.001 0.000 1.202 605 D HN 0.561 nan 8.370 nan 0.000 0.428 606 E N 0.587 120.772 120.200 -0.026 0.000 2.212 606 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 606 E C -1.651 174.919 176.600 -0.049 0.000 0.902 606 E CA -0.879 55.497 56.400 -0.041 0.000 0.779 606 E CB 2.078 31.759 29.700 -0.031 0.000 1.172 606 E HN 0.153 nan 8.360 nan 0.000 0.409 607 V N 5.432 125.301 119.914 -0.076 0.000 2.577 607 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 607 V C -1.711 174.334 176.094 -0.082 0.000 1.042 607 V CA -0.800 61.455 62.300 -0.076 0.000 0.872 607 V CB 1.525 33.275 31.823 -0.121 0.000 0.998 607 V HN 0.602 nan 8.190 nan 0.000 0.423 608 L N 7.281 128.483 121.223 -0.035 0.000 2.289 608 L HA 0.609 4.949 4.340 -0.000 0.000 0.285 608 L C -0.246 176.622 176.870 -0.003 0.000 1.049 608 L CA -0.224 54.598 54.840 -0.030 0.000 0.804 608 L CB 1.270 43.328 42.059 -0.002 0.000 1.195 608 L HN 0.494 nan 8.230 nan 0.000 0.428 609 L N 1.963 123.131 121.223 -0.092 0.000 2.330 609 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 609 L C 0.850 177.760 176.870 0.067 0.000 1.013 609 L CA -0.490 54.317 54.840 -0.055 0.000 0.816 609 L CB 1.289 43.092 42.059 -0.427 0.000 1.287 609 L HN 0.654 nan 8.230 nan 0.000 0.435 610 G N 0.857 109.792 108.800 0.224 0.000 2.664 610 G HA2 0.067 4.027 3.960 -0.000 0.000 0.242 610 G HA3 0.067 4.027 3.960 -0.000 0.000 0.242 610 G C 0.725 175.816 174.900 0.318 0.000 1.225 610 G CA -0.172 45.064 45.100 0.228 0.000 0.849 610 G HN 0.840 nan 8.290 nan 0.000 0.581 611 N N -1.020 117.831 118.700 0.252 0.000 2.104 611 N HA -0.047 4.693 4.740 -0.000 0.000 0.190 611 N C 0.718 176.439 175.510 0.351 0.000 1.024 611 N CA 1.356 54.571 53.050 0.275 0.000 0.853 611 N CB 0.062 38.590 38.487 0.068 0.000 1.008 611 N HN 0.410 nan 8.380 nan 0.000 0.424 612 T N 0.460 115.175 114.554 0.269 0.000 2.863 612 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 612 T C -0.610 174.275 174.700 0.309 0.000 1.009 612 T CA -0.617 61.635 62.100 0.254 0.000 0.989 612 T CB 1.824 70.683 68.868 -0.015 0.000 1.004 612 T HN -0.058 nan 8.240 nan 0.000 0.455 613 L N 1.263 122.724 121.223 0.397 0.000 2.327 613 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 613 L C -0.821 176.261 176.870 0.354 0.000 1.024 613 L CA -1.498 53.588 54.840 0.410 0.000 0.825 613 L CB 1.428 43.808 42.059 0.536 0.000 1.386 613 L HN 0.610 nan 8.230 nan 0.000 0.417 614 Y N 0.570 121.007 120.300 0.229 0.000 2.702 614 Y HA 0.086 4.636 4.550 -0.000 0.000 0.336 614 Y C 1.236 177.282 175.900 0.244 0.000 1.235 614 Y CA 0.591 58.805 58.100 0.190 0.000 1.492 614 Y CB 1.295 39.861 38.460 0.177 0.000 1.308 614 Y HN 0.699 nan 8.280 nan 0.000 0.589 615 G N 3.294 111.836 108.800 -0.429 0.000 2.599 615 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 615 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 615 G C 1.475 176.292 174.900 -0.138 0.000 1.193 615 G CA 1.367 46.309 45.100 -0.264 0.000 0.778 615 G HN 0.830 nan 8.290 nan 0.000 0.589 616 C N 0.346 119.424 119.300 -0.371 0.000 2.432 616 C HA 0.065 4.525 4.460 -0.000 0.000 0.280 616 C C 3.173 178.286 174.990 0.205 0.000 1.353 616 C CA 1.257 60.285 59.018 0.017 0.000 1.766 616 C CB -1.110 26.698 27.740 0.113 0.000 1.924 616 C HN 0.466 nan 8.230 nan 0.000 0.509 617 T N 0.877 115.610 114.554 0.299 0.000 2.777 617 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 617 T C 1.503 176.344 174.700 0.236 0.000 1.040 617 T CA 1.325 63.605 62.100 0.300 0.000 1.141 617 T CB -0.399 68.686 68.868 0.362 0.000 0.868 617 T HN 0.564 nan 8.240 nan 0.000 0.444 618 F N 2.176 122.207 119.950 0.135 0.000 2.095 618 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 618 F C 2.466 178.295 175.800 0.049 0.000 1.104 618 F CA 1.210 59.298 58.000 0.148 0.000 1.232 618 F CB -0.464 38.661 39.000 0.208 0.000 0.987 618 F HN 0.139 nan 8.300 nan 0.000 0.475 619 A N -0.086 122.890 122.820 0.260 0.000 1.933 619 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 619 A C 2.077 179.660 177.584 -0.001 0.000 1.175 619 A CA 1.592 53.660 52.037 0.051 0.000 0.628 619 A CB -1.546 17.555 19.000 0.168 0.000 0.814 619 A HN 0.567 nan 8.150 nan 0.000 0.444 620 F N 0.220 120.129 119.950 -0.069 0.000 2.186 620 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 620 F C 1.752 177.412 175.800 -0.233 0.000 1.090 620 F CA 1.042 58.978 58.000 -0.107 0.000 1.307 620 F CB -0.247 38.678 39.000 -0.124 0.000 1.019 620 F HN 0.113 nan 8.300 nan 0.000 0.489 621 L N 0.220 121.110 121.223 -0.554 0.000 2.005 621 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 621 L C 2.770 179.186 176.870 -0.756 0.000 1.072 621 L CA 1.913 56.264 54.840 -0.815 0.000 0.744 621 L CB -1.785 39.794 42.059 -0.800 0.000 0.895 621 L HN 0.241 nan 8.230 nan 0.000 0.433 622 H N -1.420 117.334 119.070 -0.527 0.000 2.372 622 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 622 H C 1.723 177.011 175.328 -0.067 0.000 1.065 622 H CA 1.330 57.138 56.048 -0.400 0.000 1.364 622 H CB 0.150 29.528 29.762 -0.640 0.000 1.406 622 H HN 0.436 nan 8.280 nan 0.000 0.521 623 H N -0.850 118.222 119.070 0.003 0.000 2.586 623 H HA 0.245 4.801 4.556 -0.000 0.000 0.273 623 H C 1.707 177.076 175.328 0.067 0.000 0.997 623 H CA 0.437 56.513 56.048 0.046 0.000 1.177 623 H CB 0.323 30.145 29.762 0.100 0.000 1.471 623 H HN 0.343 nan 8.280 nan 0.000 0.538 624 G N 0.832 109.671 108.800 0.066 0.000 2.754 624 G HA2 0.107 4.067 3.960 -0.000 0.000 0.210 624 G HA3 0.107 4.067 3.960 -0.000 0.000 0.210 624 G C 1.404 176.362 174.900 0.096 0.000 2.092 624 G CA 0.091 45.268 45.100 0.128 0.000 0.766 624 G HN 0.187 nan 8.290 nan 0.000 0.745 625 I N 1.316 121.581 120.570 -0.508 0.000 2.335 625 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 625 I C 2.779 178.817 176.117 -0.131 0.000 1.129 625 I CA 1.245 62.293 61.300 -0.419 0.000 1.402 625 I CB -0.776 36.619 38.000 -1.008 0.000 1.069 625 I HN 0.286 nan 8.210 nan 0.000 0.424 626 G N 1.234 109.881 108.800 -0.255 0.000 2.440 626 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 626 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 626 G C 1.425 176.301 174.900 -0.039 0.000 1.154 626 G CA 0.620 45.622 45.100 -0.163 0.000 0.767 626 G HN 0.563 nan 8.290 nan 0.000 0.552 627 E N -0.532 119.669 120.200 0.001 0.000 2.463 627 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 627 E C 0.168 176.604 176.600 -0.274 0.000 1.083 627 E CA -0.143 56.196 56.400 -0.102 0.000 0.872 627 E CB -0.030 29.596 29.700 -0.124 0.000 0.966 627 E HN 0.541 nan 8.360 nan 0.000 0.491 628 F N -0.140 119.825 119.950 0.025 0.000 2.735 628 F HA 0.288 4.815 4.527 -0.000 0.000 0.304 628 F C 1.344 177.166 175.800 0.037 0.000 1.119 628 F CA -0.082 57.957 58.000 0.066 0.000 1.280 628 F CB 1.396 40.496 39.000 0.168 0.000 0.994 628 F HN 0.066 nan 8.300 nan 0.000 0.520 629 G N 0.199 109.053 108.800 0.090 0.000 2.175 629 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 629 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 629 G C -0.149 174.772 174.900 0.034 0.000 0.982 629 G CA -0.019 45.115 45.100 0.056 0.000 0.641 629 G HN 0.105 nan 8.290 nan 0.000 0.527 630 V N 1.448 121.372 119.914 0.017 0.000 2.432 630 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 630 V C 0.669 176.719 176.094 -0.074 0.000 1.043 630 V CA -0.498 61.780 62.300 -0.037 0.000 0.925 630 V CB 1.408 33.181 31.823 -0.084 0.000 0.985 630 V HN 0.345 nan 8.190 nan 0.000 0.466 631 K N 5.619 125.982 120.400 -0.061 0.000 2.249 631 K HA 0.662 4.982 4.320 -0.000 0.000 0.280 631 K C -0.875 175.666 176.600 -0.098 0.000 1.033 631 K CA -0.154 56.096 56.287 -0.063 0.000 0.946 631 K CB 0.757 33.236 32.500 -0.036 0.000 1.005 631 K HN 0.495 nan 8.250 nan 0.000 0.469 632 L N 1.972 123.136 121.223 -0.098 0.000 2.341 632 L HA 0.642 4.982 4.340 -0.000 0.000 0.267 632 L C -0.245 176.598 176.870 -0.044 0.000 1.009 632 L CA -1.107 53.652 54.840 -0.135 0.000 0.819 632 L CB 1.806 43.712 42.059 -0.254 0.000 1.323 632 L HN 0.487 nan 8.230 nan 0.000 0.425 633 R N 0.815 121.277 120.500 -0.064 0.000 2.522 633 R HA 0.313 4.653 4.340 -0.000 0.000 0.273 633 R C -1.550 174.748 176.300 -0.004 0.000 1.133 633 R CA -0.667 55.450 56.100 0.028 0.000 0.969 633 R CB 1.747 32.055 30.300 0.014 0.000 1.235 633 R HN 0.732 nan 8.270 nan 0.000 0.433 634 H N 2.919 122.025 119.070 0.060 0.000 2.562 634 H HA 0.350 4.906 4.556 -0.000 0.000 0.314 634 H C -0.315 175.042 175.328 0.049 0.000 1.079 634 H CA -0.287 55.809 56.048 0.081 0.000 1.349 634 H CB 1.742 31.576 29.762 0.121 0.000 1.432 634 H HN 0.131 nan 8.280 nan 0.000 0.479 635 V N 2.752 122.740 119.914 0.123 0.000 2.789 635 V HA 0.002 4.122 4.120 -0.000 0.000 0.311 635 V C 0.177 176.296 176.094 0.042 0.000 1.073 635 V CA -1.067 61.270 62.300 0.061 0.000 0.921 635 V CB 2.510 34.344 31.823 0.018 0.000 1.009 635 V HN 0.711 nan 8.190 nan 0.000 0.426 636 D N 3.943 124.355 120.400 0.020 0.000 2.346 636 D HA 0.110 4.750 4.640 -0.000 0.000 0.260 636 D C 0.882 177.170 176.300 -0.020 0.000 1.252 636 D CA -0.229 53.780 54.000 0.015 0.000 0.895 636 D CB 1.185 41.989 40.800 0.007 0.000 1.097 636 D HN 0.334 nan 8.370 nan 0.000 0.489 637 M N 3.065 122.614 119.600 -0.085 0.000 2.686 637 M HA -0.010 4.470 4.480 -0.000 0.000 0.246 637 M C 1.443 177.612 176.300 -0.217 0.000 1.096 637 M CA 0.284 55.418 55.300 -0.277 0.000 1.076 637 M CB -0.861 31.309 32.600 -0.716 0.000 1.504 637 M HN 0.452 nan 8.290 nan 0.000 0.524 638 A N -0.985 121.802 122.820 -0.056 0.000 2.220 638 A HA 0.040 4.360 4.320 -0.000 0.000 0.211 638 A C 0.675 178.243 177.584 -0.026 0.000 1.176 638 A CA 0.145 52.148 52.037 -0.057 0.000 0.834 638 A CB 0.060 19.057 19.000 -0.005 0.000 0.868 638 A HN 0.269 nan 8.150 nan 0.000 0.488 639 D N 1.038 121.430 120.400 -0.013 0.000 2.485 639 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 639 D C 0.820 177.106 176.300 -0.024 0.000 1.112 639 D CA -0.387 53.606 54.000 -0.012 0.000 0.911 639 D CB 0.554 41.353 40.800 -0.001 0.000 1.019 639 D HN -0.008 nan 8.370 nan 0.000 0.516 640 L N 2.734 123.942 121.223 -0.025 0.000 2.191 640 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 640 L C 1.947 178.814 176.870 -0.005 0.000 1.103 640 L CA 1.383 56.212 54.840 -0.019 0.000 0.769 640 L CB -0.898 41.154 42.059 -0.013 0.000 0.908 640 L HN 0.402 nan 8.230 nan 0.000 0.438 641 Q N -0.143 119.656 119.800 -0.003 0.000 2.046 641 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 641 Q C 2.460 178.461 176.000 0.000 0.000 0.975 641 Q CA 1.793 57.597 55.803 0.002 0.000 0.836 641 Q CB -0.571 28.168 28.738 0.002 0.000 0.896 641 Q HN 0.463 nan 8.270 nan 0.000 0.428 642 A N 0.859 123.677 122.820 -0.004 0.000 1.902 642 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 642 A C 1.998 179.574 177.584 -0.013 0.000 1.181 642 A CA 1.036 53.069 52.037 -0.006 0.000 0.623 642 A CB -0.767 18.230 19.000 -0.004 0.000 0.818 642 A HN 0.389 nan 8.150 nan 0.000 0.443 643 L N -0.224 120.988 121.223 -0.019 0.000 1.989 643 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 643 L C 2.556 179.403 176.870 -0.039 0.000 1.071 643 L CA 2.902 57.724 54.840 -0.031 0.000 0.749 643 L CB -0.761 41.276 42.059 -0.036 0.000 0.890 643 L HN 0.607 nan 8.230 nan 0.000 0.431 644 E N 0.320 120.513 120.200 -0.012 0.000 2.085 644 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 644 E C 1.970 178.559 176.600 -0.018 0.000 0.994 644 E CA 1.957 58.363 56.400 0.009 0.000 0.801 644 E CB -0.245 29.490 29.700 0.059 0.000 0.743 644 E HN 0.492 nan 8.360 nan 0.000 0.453 645 A N 0.479 123.293 122.820 -0.009 0.000 1.972 645 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 645 A C 2.377 179.943 177.584 -0.029 0.000 1.169 645 A CA 1.838 53.870 52.037 -0.009 0.000 0.635 645 A CB -0.807 18.192 19.000 -0.001 0.000 0.810 645 A HN 0.410 nan 8.150 nan 0.000 0.446 646 A N -1.129 121.665 122.820 -0.043 0.000 2.067 646 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 646 A C 1.172 178.702 177.584 -0.090 0.000 1.156 646 A CA 0.347 52.354 52.037 -0.049 0.000 0.683 646 A CB -0.365 18.614 19.000 -0.035 0.000 0.808 646 A HN 0.417 nan 8.150 nan 0.000 0.455 647 M N 1.127 120.626 119.600 -0.168 0.000 2.252 647 M HA 0.205 4.685 4.480 -0.000 0.000 0.329 647 M C 0.525 176.713 176.300 -0.187 0.000 1.101 647 M CA 0.863 55.984 55.300 -0.298 0.000 1.117 647 M CB -0.283 31.835 32.600 -0.804 0.000 1.563 647 M HN 0.515 nan 8.290 nan 0.000 0.445 648 T N -0.305 114.166 114.554 -0.138 0.000 2.853 648 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 648 T C -2.550 172.143 174.700 -0.012 0.000 1.307 648 T CA -1.297 60.775 62.100 -0.046 0.000 1.019 648 T CB 1.871 70.722 68.868 -0.028 0.000 1.264 648 T HN 0.340 nan 8.240 nan 0.000 0.497 649 P HA 0.181 nan 4.420 nan 0.000 0.228 649 P C 1.083 178.397 177.300 0.024 0.000 1.151 649 P CA 0.652 63.776 63.100 0.040 0.000 0.770 649 P CB -0.147 31.578 31.700 0.040 0.000 0.786 650 A N -1.487 121.338 122.820 0.009 0.000 2.195 650 A HA 0.098 4.418 4.320 -0.000 0.000 0.210 650 A C 0.910 178.493 177.584 -0.003 0.000 1.165 650 A CA 0.336 52.376 52.037 0.005 0.000 0.806 650 A CB -1.000 18.000 19.000 0.000 0.000 0.847 650 A HN 0.093 nan 8.150 nan 0.000 0.482 651 T N 0.754 115.302 114.554 -0.011 0.000 2.784 651 T HA 0.122 4.472 4.350 -0.000 0.000 0.291 651 T C 1.128 175.829 174.700 0.003 0.000 0.942 651 T CA -0.080 62.009 62.100 -0.018 0.000 1.161 651 T CB 1.074 69.916 68.868 -0.043 0.000 0.885 651 T HN 0.318 nan 8.240 nan 0.000 0.534 652 R N 2.046 122.548 120.500 0.003 0.000 2.123 652 R HA 0.242 4.582 4.340 -0.000 0.000 0.209 652 R C 0.620 176.934 176.300 0.023 0.000 1.078 652 R CA 0.587 56.696 56.100 0.015 0.000 1.028 652 R CB 0.390 30.696 30.300 0.010 0.000 0.939 652 R HN 0.588 nan 8.270 nan 0.000 0.463 653 V N -0.609 119.316 119.914 0.020 0.000 3.049 653 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 653 V C -1.218 174.912 176.094 0.060 0.000 1.148 653 V CA -0.982 61.342 62.300 0.041 0.000 0.990 653 V CB 2.583 34.432 31.823 0.044 0.000 1.039 653 V HN -0.005 nan 8.190 nan 0.000 0.430 654 I N 5.053 125.681 120.570 0.097 0.000 2.362 654 I HA 0.517 4.686 4.170 -0.000 0.000 0.289 654 I C -1.220 175.016 176.117 0.198 0.000 0.994 654 I CA -0.515 60.881 61.300 0.159 0.000 1.158 654 I CB 1.665 39.780 38.000 0.193 0.000 1.315 654 I HN 0.824 nan 8.210 nan 0.000 0.451 655 Y N 8.603 128.957 120.300 0.091 0.000 2.391 655 Y HA 0.749 5.299 4.550 -0.000 0.000 0.341 655 Y C -1.169 174.825 175.900 0.157 0.000 0.965 655 Y CA -0.876 57.224 58.100 -0.001 0.000 1.067 655 Y CB 1.396 39.829 38.460 -0.045 0.000 1.199 655 Y HN 0.493 nan 8.280 nan 0.000 0.450 656 F N 1.265 120.935 119.950 -0.467 0.000 2.807 656 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 656 F C -1.886 173.702 175.800 -0.353 0.000 1.162 656 F CA -1.330 56.526 58.000 -0.240 0.000 0.910 656 F CB 1.145 40.103 39.000 -0.071 0.000 1.314 656 F HN 0.363 nan 8.300 nan 0.000 0.454 657 E N 0.328 120.577 120.200 0.081 0.000 2.221 657 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 657 E C -1.425 175.252 176.600 0.128 0.000 0.933 657 E CA -1.285 55.102 56.400 -0.022 0.000 0.809 657 E CB 2.051 31.725 29.700 -0.043 0.000 1.190 657 E HN 0.651 nan 8.360 nan 0.000 0.406 658 S N 2.444 118.170 115.700 0.044 0.000 2.599 658 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 658 S C -2.774 171.840 174.600 0.023 0.000 1.135 658 S CA -1.289 56.954 58.200 0.072 0.000 1.027 658 S CB 0.797 64.100 63.200 0.172 0.000 1.129 658 S HN 0.270 nan 8.310 nan 0.000 0.458 659 P HA 0.477 nan 4.420 nan 0.000 0.272 659 P C -0.926 176.335 177.300 -0.066 0.000 1.240 659 P CA -0.409 62.704 63.100 0.021 0.000 0.791 659 P CB 0.702 32.446 31.700 0.074 0.000 0.978 660 A N 1.681 124.500 122.820 -0.001 0.000 2.380 660 A HA 0.511 4.831 4.320 -0.000 0.000 0.315 660 A C -0.135 177.439 177.584 -0.017 0.000 1.101 660 A CA -0.808 51.209 52.037 -0.033 0.000 0.771 660 A CB 0.459 19.505 19.000 0.077 0.000 1.287 660 A HN 0.566 nan 8.150 nan 0.000 0.436 661 N N 0.943 119.611 118.700 -0.054 0.000 2.445 661 N HA 0.436 5.176 4.740 -0.000 0.000 0.264 661 N C -1.922 173.532 175.510 -0.094 0.000 1.227 661 N CA -1.146 51.886 53.050 -0.030 0.000 0.963 661 N CB 0.878 39.365 38.487 0.001 0.000 1.188 661 N HN 0.462 nan 8.380 nan 0.000 0.491 662 P HA 0.065 nan 4.420 nan 0.000 0.261 662 P C -0.668 176.539 177.300 -0.155 0.000 1.268 662 P CA 0.644 63.676 63.100 -0.113 0.000 0.833 662 P CB -0.108 31.495 31.700 -0.161 0.000 1.231 663 N N -0.943 117.635 118.700 -0.204 0.000 2.205 663 N HA 0.144 4.884 4.740 -0.000 0.000 0.201 663 N C 0.164 175.725 175.510 0.086 0.000 1.128 663 N CA -0.361 52.471 53.050 -0.363 0.000 0.867 663 N CB -0.039 38.166 38.487 -0.470 0.000 0.996 663 N HN -0.337 nan 8.380 nan 0.000 0.503 664 M N 0.287 119.976 119.600 0.149 0.000 2.808 664 M HA -0.181 4.299 4.480 -0.000 0.000 0.212 664 M C -0.336 176.150 176.300 0.309 0.000 0.518 664 M CA 0.614 56.059 55.300 0.242 0.000 0.702 664 M CB -3.147 29.627 32.600 0.290 0.000 2.583 664 M HN 0.514 nan 8.290 nan 0.000 0.608 665 H N 1.247 120.381 119.070 0.107 0.000 3.034 665 H HA 0.356 4.912 4.556 -0.000 0.000 0.324 665 H C 0.374 175.744 175.328 0.069 0.000 1.015 665 H CA 0.976 57.061 56.048 0.062 0.000 1.429 665 H CB 0.602 30.356 29.762 -0.013 0.000 1.429 665 H HN 0.286 nan 8.280 nan 0.000 0.585 666 M N 3.290 122.630 119.600 -0.434 0.000 2.528 666 M HA 0.501 4.981 4.480 -0.000 0.000 0.318 666 M C 0.061 176.113 176.300 -0.413 0.000 1.195 666 M CA -0.860 54.275 55.300 -0.277 0.000 1.000 666 M CB 1.559 34.087 32.600 -0.119 0.000 1.615 666 M HN 0.684 nan 8.290 nan 0.000 0.469 667 A N 0.702 123.392 122.820 -0.217 0.000 2.337 667 A HA 0.477 4.797 4.320 -0.000 0.000 0.331 667 A C -0.715 176.764 177.584 -0.174 0.000 1.137 667 A CA -0.575 51.295 52.037 -0.279 0.000 0.807 667 A CB 0.870 19.554 19.000 -0.526 0.000 1.250 667 A HN 0.774 nan 8.150 nan 0.000 0.468 668 D N 2.307 122.604 120.400 -0.172 0.000 2.468 668 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 668 D C 1.039 177.307 176.300 -0.055 0.000 1.155 668 D CA -0.165 53.782 54.000 -0.089 0.000 0.924 668 D CB 0.069 40.824 40.800 -0.074 0.000 1.029 668 D HN 0.442 nan 8.370 nan 0.000 0.515 669 I N 2.249 122.831 120.570 0.019 0.000 2.163 669 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 669 I C 2.366 178.531 176.117 0.082 0.000 1.085 669 I CA 1.133 62.508 61.300 0.125 0.000 1.347 669 I CB -0.189 37.898 38.000 0.146 0.000 1.044 669 I HN 0.364 nan 8.210 nan 0.000 0.408 670 A N 0.976 123.819 122.820 0.038 0.000 1.972 670 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 670 A C 2.411 180.009 177.584 0.024 0.000 1.169 670 A CA 1.809 53.863 52.037 0.028 0.000 0.635 670 A CB -1.289 17.719 19.000 0.012 0.000 0.810 670 A HN 0.485 nan 8.150 nan 0.000 0.446 671 G N -0.264 108.542 108.800 0.009 0.000 2.414 671 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 671 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 671 G C 1.681 176.589 174.900 0.013 0.000 1.188 671 G CA 1.754 46.855 45.100 0.001 0.000 0.783 671 G HN 1.021 nan 8.290 nan 0.000 0.537 672 V N 0.138 120.056 119.914 0.007 0.000 2.515 672 V HA 0.116 4.236 4.120 -0.000 0.000 0.250 672 V C 2.860 179.004 176.094 0.083 0.000 1.058 672 V CA 2.104 64.422 62.300 0.031 0.000 1.064 672 V CB -0.716 31.109 31.823 0.003 0.000 0.675 672 V HN 0.424 nan 8.190 nan 0.000 0.461 673 A N 0.422 123.295 122.820 0.088 0.000 1.902 673 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 673 A C 2.399 180.020 177.584 0.062 0.000 1.181 673 A CA 2.230 54.315 52.037 0.080 0.000 0.623 673 A CB -0.697 18.342 19.000 0.065 0.000 0.818 673 A HN 0.675 nan 8.150 nan 0.000 0.443 674 K N -0.388 120.041 120.400 0.049 0.000 2.057 674 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 674 K C 1.828 178.462 176.600 0.056 0.000 1.049 674 K CA 1.584 57.895 56.287 0.039 0.000 0.931 674 K CB -0.314 32.202 32.500 0.027 0.000 0.714 674 K HN 0.477 nan 8.250 nan 0.000 0.440 675 I N 1.058 121.676 120.570 0.081 0.000 2.142 675 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 675 I C 2.484 178.734 176.117 0.221 0.000 1.078 675 I CA 1.320 62.709 61.300 0.149 0.000 1.343 675 I CB -0.355 37.724 38.000 0.132 0.000 1.046 675 I HN 0.263 nan 8.210 nan 0.000 0.405 676 A N 0.481 123.391 122.820 0.151 0.000 1.917 676 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 676 A C 2.322 179.977 177.584 0.118 0.000 1.182 676 A CA 1.933 54.054 52.037 0.140 0.000 0.633 676 A CB -0.586 18.476 19.000 0.104 0.000 0.819 676 A HN 0.254 nan 8.150 nan 0.000 0.448 677 R N -0.346 120.201 120.500 0.077 0.000 2.081 677 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 677 R C 2.221 178.532 176.300 0.018 0.000 1.131 677 R CA 1.843 57.969 56.100 0.043 0.000 0.960 677 R CB -0.323 29.993 30.300 0.027 0.000 0.856 677 R HN 0.617 nan 8.270 nan 0.000 0.436 678 K N -0.727 119.668 120.400 -0.008 0.000 2.001 678 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 678 K C 1.928 178.412 176.600 -0.193 0.000 1.050 678 K CA 1.824 58.028 56.287 -0.139 0.000 0.934 678 K CB -0.147 32.200 32.500 -0.255 0.000 0.718 678 K HN 0.427 nan 8.250 nan 0.000 0.443 679 H N -1.777 117.302 119.070 0.015 0.000 2.482 679 H HA 0.068 4.624 4.556 -0.000 0.000 0.286 679 H C 1.020 176.357 175.328 0.015 0.000 1.017 679 H CA 1.156 57.213 56.048 0.014 0.000 1.322 679 H CB 0.618 30.390 29.762 0.016 0.000 1.426 679 H HN 0.536 nan 8.280 nan 0.000 0.546 680 G N 0.747 109.622 108.800 0.124 0.000 2.215 680 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.198 680 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.198 680 G C 0.035 174.981 174.900 0.077 0.000 1.047 680 G CA 0.114 45.261 45.100 0.078 0.000 0.747 680 G HN 0.678 nan 8.290 nan 0.000 0.495 681 A N -0.284 122.588 122.820 0.088 0.000 2.306 681 A HA 0.902 5.222 4.320 -0.000 0.000 0.330 681 A C 0.491 178.110 177.584 0.059 0.000 1.146 681 A CA 0.176 52.253 52.037 0.067 0.000 0.827 681 A CB 1.061 20.100 19.000 0.064 0.000 1.178 681 A HN 0.744 nan 8.150 nan 0.000 0.490 682 T N 1.497 116.080 114.554 0.049 0.000 2.771 682 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 682 T C -0.259 174.466 174.700 0.042 0.000 0.954 682 T CA -0.139 61.985 62.100 0.041 0.000 1.045 682 T CB 0.727 69.617 68.868 0.035 0.000 0.917 682 T HN 0.388 nan 8.240 nan 0.000 0.484 683 V N 4.875 124.807 119.914 0.029 0.000 2.383 683 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 683 V C 0.117 176.161 176.094 -0.084 0.000 1.036 683 V CA -0.656 61.648 62.300 0.006 0.000 0.889 683 V CB 1.249 33.098 31.823 0.042 0.000 0.985 683 V HN 0.708 nan 8.190 nan 0.000 0.459 684 V N 6.479 126.296 119.914 -0.161 0.000 2.487 684 V HA 0.762 4.882 4.120 -0.000 0.000 0.298 684 V C -0.689 175.041 176.094 -0.608 0.000 1.028 684 V CA -0.285 61.873 62.300 -0.237 0.000 0.860 684 V CB 2.008 33.812 31.823 -0.032 0.000 0.991 684 V HN 0.537 nan 8.190 nan 0.000 0.427 685 V N 5.240 124.788 119.914 -0.610 0.000 2.459 685 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 685 V C -0.283 175.458 176.094 -0.588 0.000 1.029 685 V CA -0.449 61.361 62.300 -0.816 0.000 0.874 685 V CB 1.718 33.149 31.823 -0.653 0.000 0.985 685 V HN 1.000 nan 8.190 nan 0.000 0.438 686 D N 3.677 123.708 120.400 -0.615 0.000 2.422 686 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 686 D C 0.419 176.539 176.300 -0.299 0.000 1.190 686 D CA -0.016 53.753 54.000 -0.385 0.000 0.905 686 D CB 0.517 41.159 40.800 -0.263 0.000 1.034 686 D HN 0.518 nan 8.370 nan 0.000 0.507 687 N N 2.364 120.836 118.700 -0.379 0.000 2.346 687 N HA 0.022 4.762 4.740 -0.000 0.000 0.225 687 N C 0.958 176.443 175.510 -0.041 0.000 1.144 687 N CA -0.013 52.893 53.050 -0.240 0.000 0.837 687 N CB 0.247 38.578 38.487 -0.260 0.000 1.069 687 N HN 0.239 nan 8.380 nan 0.000 0.487 688 T N -0.327 114.248 114.554 0.036 0.000 2.652 688 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 688 T C 1.078 176.050 174.700 0.454 0.000 1.039 688 T CA 1.404 63.678 62.100 0.291 0.000 1.153 688 T CB -0.358 68.657 68.868 0.245 0.000 0.863 688 T HN 0.281 nan 8.240 nan 0.000 0.428 689 Y N 0.624 121.020 120.300 0.159 0.000 2.181 689 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 689 Y C 2.903 178.872 175.900 0.114 0.000 1.146 689 Y CA -0.363 57.874 58.100 0.228 0.000 1.164 689 Y CB -1.112 37.441 38.460 0.154 0.000 0.982 689 Y HN 0.303 nan 8.280 nan 0.000 0.515 690 C N -1.120 118.307 119.300 0.212 0.000 2.522 690 C HA 0.117 4.577 4.460 -0.000 0.000 0.280 690 C C 0.976 175.989 174.990 0.039 0.000 1.303 690 C CA 1.226 60.278 59.018 0.057 0.000 1.709 690 C CB -1.172 26.596 27.740 0.045 0.000 2.071 690 C HN 0.775 nan 8.230 nan 0.000 0.492 691 T N -2.698 111.958 114.554 0.171 0.000 0.541 691 T HA -0.117 4.233 4.350 -0.000 0.000 0.774 691 T C -2.126 172.700 174.700 0.211 0.000 0.992 691 T CA 0.026 62.256 62.100 0.216 0.000 4.077 691 T CB -1.679 67.269 68.868 0.133 0.000 2.303 691 T HN 0.149 nan 8.240 nan 0.000 0.398 692 P HA -0.065 nan 4.420 nan 0.000 0.223 692 P C 1.243 178.682 177.300 0.233 0.000 1.144 692 P CA 1.341 64.605 63.100 0.274 0.000 0.783 692 P CB -0.252 31.634 31.700 0.310 0.000 0.771 693 Y N 0.712 120.985 120.300 -0.044 0.000 2.314 693 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 693 Y C 2.048 177.734 175.900 -0.357 0.000 1.129 693 Y CA 1.271 59.025 58.100 -0.576 0.000 1.201 693 Y CB -0.522 37.587 38.460 -0.585 0.000 0.999 693 Y HN -0.198 nan 8.280 nan 0.000 0.541 694 L N -0.461 120.619 121.223 -0.239 0.000 2.556 694 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 694 L C 0.094 176.861 176.870 -0.173 0.000 1.089 694 L CA 0.249 54.918 54.840 -0.284 0.000 0.864 694 L CB 0.345 42.296 42.059 -0.181 0.000 1.067 694 L HN 0.077 nan 8.230 nan 0.000 0.477 695 Q N 0.206 119.957 119.800 -0.082 0.000 2.403 695 Q HA 0.329 4.669 4.340 -0.000 0.000 0.267 695 Q C -1.144 174.865 176.000 0.014 0.000 0.991 695 Q CA -0.578 55.200 55.803 -0.041 0.000 0.906 695 Q CB 2.090 30.811 28.738 -0.028 0.000 1.422 695 Q HN 0.038 nan 8.270 nan 0.000 0.400 696 R N 4.464 124.969 120.500 0.009 0.000 2.477 696 R HA 0.283 4.623 4.340 -0.000 0.000 0.285 696 R C -2.030 174.278 176.300 0.014 0.000 1.415 696 R CA -1.768 54.352 56.100 0.034 0.000 1.446 696 R CB 0.974 31.299 30.300 0.042 0.000 1.110 696 R HN 0.462 nan 8.270 nan 0.000 0.590 697 P HA -0.223 nan 4.420 nan 0.000 0.217 697 P C 0.965 178.259 177.300 -0.010 0.000 1.151 697 P CA 0.888 63.978 63.100 -0.017 0.000 0.849 697 P CB 0.299 31.956 31.700 -0.071 0.000 0.787 698 L N -0.422 120.798 121.223 -0.005 0.000 2.127 698 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 698 L C 2.104 178.978 176.870 0.007 0.000 1.089 698 L CA 1.791 56.632 54.840 0.000 0.000 0.757 698 L CB -1.536 40.529 42.059 0.009 0.000 0.899 698 L HN 0.045 nan 8.230 nan 0.000 0.434 699 E N -1.553 118.653 120.200 0.010 0.000 2.358 699 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 699 E C 1.540 178.145 176.600 0.008 0.000 1.010 699 E CA 0.122 56.528 56.400 0.009 0.000 0.856 699 E CB 0.118 29.825 29.700 0.010 0.000 0.795 699 E HN 0.172 nan 8.360 nan 0.000 0.504 700 L N -1.140 120.089 121.223 0.009 0.000 2.592 700 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 700 L C 1.429 178.312 176.870 0.023 0.000 1.127 700 L CA 1.163 56.012 54.840 0.014 0.000 0.884 700 L CB 0.390 42.461 42.059 0.019 0.000 1.065 700 L HN 0.233 nan 8.230 nan 0.000 0.457 701 G N -1.807 107.005 108.800 0.019 0.000 2.284 701 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 701 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 701 G C 0.660 175.574 174.900 0.023 0.000 0.998 701 G CA -0.052 45.062 45.100 0.024 0.000 0.651 701 G HN 0.582 nan 8.290 nan 0.000 0.489 702 A N 0.527 123.354 122.820 0.013 0.000 2.507 702 A HA 0.486 4.806 4.320 -0.000 0.000 0.235 702 A C 1.072 178.647 177.584 -0.015 0.000 1.070 702 A CA 1.189 53.217 52.037 -0.015 0.000 0.768 702 A CB 0.201 19.159 19.000 -0.069 0.000 1.011 702 A HN 0.268 nan 8.150 nan 0.000 0.502 703 D N -0.706 119.682 120.400 -0.020 0.000 2.338 703 D HA 0.194 4.834 4.640 -0.000 0.000 0.208 703 D C -0.479 175.813 176.300 -0.014 0.000 0.997 703 D CA 0.700 54.695 54.000 -0.008 0.000 0.880 703 D CB 0.318 41.121 40.800 0.005 0.000 0.980 703 D HN 0.203 nan 8.370 nan 0.000 0.509 704 L N 0.774 121.973 121.223 -0.040 0.000 2.466 704 L HA 0.316 4.656 4.340 -0.000 0.000 0.258 704 L C -0.784 176.032 176.870 -0.091 0.000 0.973 704 L CA -1.376 53.440 54.840 -0.039 0.000 0.826 704 L CB 2.182 44.231 42.059 -0.016 0.000 1.372 704 L HN -0.237 nan 8.230 nan 0.000 0.409 705 V N 0.583 120.454 119.914 -0.071 0.000 2.735 705 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 705 V C -0.493 175.533 176.094 -0.113 0.000 1.061 705 V CA -0.970 61.243 62.300 -0.144 0.000 0.913 705 V CB 1.770 33.531 31.823 -0.104 0.000 1.005 705 V HN 0.569 nan 8.190 nan 0.000 0.428 706 V N 1.096 120.883 119.914 -0.212 0.000 2.823 706 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 706 V C -0.899 175.048 176.094 -0.246 0.000 1.072 706 V CA -0.440 61.802 62.300 -0.097 0.000 0.937 706 V CB 1.687 33.509 31.823 -0.002 0.000 1.013 706 V HN 1.075 nan 8.190 nan 0.000 0.430 707 H N 0.978 120.059 119.070 0.018 0.000 2.895 707 H HA 0.696 5.252 4.556 -0.000 0.000 0.373 707 H C -0.492 174.843 175.328 0.013 0.000 1.174 707 H CA -0.210 55.853 56.048 0.024 0.000 1.144 707 H CB 2.060 31.845 29.762 0.039 0.000 1.793 707 H HN 0.886 nan 8.280 nan 0.000 0.551 708 S N 1.689 117.474 115.700 0.142 0.000 2.543 708 S HA 0.398 4.868 4.470 -0.000 0.000 0.299 708 S C 1.034 175.683 174.600 0.083 0.000 1.125 708 S CA -0.200 58.032 58.200 0.053 0.000 1.098 708 S CB -0.154 63.020 63.200 -0.044 0.000 1.063 708 S HN 0.775 nan 8.310 nan 0.000 0.493 709 A N 4.283 127.150 122.820 0.078 0.000 2.216 709 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 709 A C 1.374 178.976 177.584 0.029 0.000 1.160 709 A CA 0.770 52.836 52.037 0.049 0.000 0.725 709 A CB -0.861 18.153 19.000 0.023 0.000 0.784 709 A HN 0.704 nan 8.150 nan 0.000 0.472 713 L N 0.547 121.867 121.223 0.161 0.000 2.012 713 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 713 L C 2.535 179.453 176.870 0.080 0.000 1.073 713 L CA 2.557 57.446 54.840 0.082 0.000 0.748 713 L CB -1.216 40.848 42.059 0.008 0.000 0.891 713 L HN 0.361 nan 8.230 nan 0.000 0.431 714 S N -1.002 114.741 115.700 0.073 0.000 2.357 714 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 714 S C 1.833 176.548 174.600 0.191 0.000 1.031 714 S CA 1.615 59.874 58.200 0.099 0.000 0.982 714 S CB -0.361 62.878 63.200 0.064 0.000 0.853 714 S HN 0.650 nan 8.310 nan 0.000 0.458 715 G N 0.056 108.902 108.800 0.075 0.000 2.257 715 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 715 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 715 G C 0.428 175.127 174.900 -0.334 0.000 0.984 715 G CA 1.052 46.106 45.100 -0.076 0.000 0.626 715 G HN 0.729 nan 8.290 nan 0.000 0.540 716 H N -0.622 118.451 119.070 0.005 0.000 2.785 716 H HA 0.464 5.020 4.556 -0.000 0.000 0.268 716 H C 1.793 177.113 175.328 -0.014 0.000 1.153 716 H CA 0.263 56.308 56.048 -0.005 0.000 1.111 716 H CB 0.483 30.238 29.762 -0.011 0.000 1.633 716 H HN 1.113 nan 8.280 nan 0.000 0.576 717 G N 2.029 110.860 108.800 0.053 0.000 2.321 717 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 717 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 717 G C 0.403 175.327 174.900 0.040 0.000 1.018 717 G CA 1.070 46.185 45.100 0.024 0.000 0.855 717 G HN 0.638 nan 8.290 nan 0.000 0.507 718 D N -1.116 119.317 120.400 0.055 0.000 2.433 718 D HA 0.274 4.914 4.640 -0.000 0.000 0.211 718 D C 1.057 177.386 176.300 0.048 0.000 1.114 718 D CA 0.473 54.502 54.000 0.048 0.000 0.837 718 D CB -0.016 40.812 40.800 0.045 0.000 0.984 718 D HN 0.928 nan 8.370 nan 0.000 0.505 719 I N -3.742 116.853 120.570 0.041 0.000 2.969 719 I HA 0.674 4.844 4.170 -0.000 0.000 0.307 719 I C -1.257 174.880 176.117 0.033 0.000 1.149 719 I CA -0.862 60.462 61.300 0.041 0.000 1.008 719 I CB 2.718 40.734 38.000 0.026 0.000 1.232 719 I HN -0.364 nan 8.210 nan 0.000 0.435 720 T N 3.243 117.819 114.554 0.036 0.000 2.792 720 T HA 0.871 5.221 4.350 -0.000 0.000 0.280 720 T C -0.484 174.234 174.700 0.031 0.000 0.990 720 T CA -0.433 61.686 62.100 0.032 0.000 0.960 720 T CB 1.365 70.255 68.868 0.036 0.000 0.939 720 T HN 0.992 nan 8.240 nan 0.000 0.439 721 A N 2.196 125.033 122.820 0.027 0.000 2.601 721 A HA 0.931 5.251 4.320 -0.000 0.000 0.291 721 A C -0.568 177.036 177.584 0.033 0.000 1.075 721 A CA -0.694 51.360 52.037 0.028 0.000 0.671 721 A CB 1.402 20.415 19.000 0.021 0.000 1.277 721 A HN 1.062 nan 8.150 nan 0.000 0.417 722 G N -0.212 108.611 108.800 0.038 0.000 2.619 722 G HA2 0.676 4.636 3.960 -0.000 0.000 0.296 722 G HA3 0.676 4.636 3.960 -0.000 0.000 0.296 722 G C -1.382 173.556 174.900 0.064 0.000 1.334 722 G CA -0.507 44.627 45.100 0.056 0.000 0.934 722 G HN 0.627 nan 8.290 nan 0.000 0.476 723 I N 0.271 120.903 120.570 0.104 0.000 2.686 723 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 723 I C -0.833 175.369 176.117 0.141 0.000 1.114 723 I CA -0.839 60.524 61.300 0.105 0.000 1.038 723 I CB 2.025 40.074 38.000 0.081 0.000 1.238 723 I HN 0.199 nan 8.210 nan 0.000 0.420 724 V N 5.784 125.759 119.914 0.101 0.000 2.531 724 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 724 V C -0.377 175.764 176.094 0.078 0.000 1.034 724 V CA -0.650 61.702 62.300 0.086 0.000 0.865 724 V CB 2.619 34.478 31.823 0.059 0.000 0.995 724 V HN 0.450 nan 8.190 nan 0.000 0.424 725 V N 3.522 123.483 119.914 0.079 0.000 2.656 725 V HA 1.044 5.164 4.120 -0.000 0.000 0.307 725 V C 0.454 176.570 176.094 0.036 0.000 1.051 725 V CA 0.342 62.678 62.300 0.060 0.000 0.893 725 V CB 1.551 33.421 31.823 0.079 0.000 0.999 725 V HN 1.137 nan 8.190 nan 0.000 0.426 726 G N 2.212 111.028 108.800 0.027 0.000 2.435 726 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 726 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 726 G C -0.466 174.445 174.900 0.018 0.000 1.240 726 G CA 0.072 45.183 45.100 0.018 0.000 0.872 726 G HN 1.003 nan 8.290 nan 0.000 0.480 727 S N -0.447 115.263 115.700 0.016 0.000 2.584 727 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 727 S C 1.301 175.912 174.600 0.018 0.000 1.346 727 S CA 0.828 59.037 58.200 0.016 0.000 1.018 727 S CB 1.668 64.877 63.200 0.015 0.000 0.899 727 S HN 0.822 nan 8.310 nan 0.000 0.542 728 Q N 2.060 121.869 119.800 0.016 0.000 2.050 728 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 728 Q C 2.297 178.308 176.000 0.017 0.000 0.980 728 Q CA 2.355 58.168 55.803 0.016 0.000 0.840 728 Q CB -1.175 27.570 28.738 0.013 0.000 0.898 728 Q HN 0.970 nan 8.270 nan 0.000 0.424 729 A N -0.189 122.641 122.820 0.017 0.000 1.908 729 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 729 A C 1.951 179.548 177.584 0.023 0.000 1.181 729 A CA 1.553 53.601 52.037 0.019 0.000 0.627 729 A CB -0.700 18.310 19.000 0.017 0.000 0.818 729 A HN 0.427 nan 8.150 nan 0.000 0.445 730 L N -0.616 120.621 121.223 0.024 0.000 2.023 730 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 730 L C 2.602 179.491 176.870 0.031 0.000 1.073 730 L CA 1.482 56.338 54.840 0.028 0.000 0.745 730 L CB -0.773 41.301 42.059 0.026 0.000 0.900 730 L HN 0.198 nan 8.230 nan 0.000 0.435 731 V N -0.362 119.569 119.914 0.029 0.000 2.490 731 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 731 V C 2.142 178.255 176.094 0.031 0.000 1.061 731 V CA 1.530 63.849 62.300 0.031 0.000 1.064 731 V CB -0.631 31.209 31.823 0.028 0.000 0.670 731 V HN 0.391 nan 8.190 nan 0.000 0.461 732 D N -0.014 120.402 120.400 0.027 0.000 2.117 732 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 732 D C 2.432 178.753 176.300 0.034 0.000 0.987 732 D CA 1.191 55.207 54.000 0.027 0.000 0.829 732 D CB -0.212 40.602 40.800 0.023 0.000 0.961 732 D HN 0.335 nan 8.370 nan 0.000 0.460 733 R N -0.119 120.402 120.500 0.036 0.000 2.075 733 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 733 R C 2.406 178.735 176.300 0.049 0.000 1.126 733 R CA 0.641 56.766 56.100 0.041 0.000 0.963 733 R CB -0.174 30.151 30.300 0.040 0.000 0.858 733 R HN 0.214 nan 8.270 nan 0.000 0.435 734 I N 0.052 120.653 120.570 0.051 0.000 2.546 734 I HA -0.214 3.956 4.170 -0.000 0.000 0.255 734 I C 2.639 178.791 176.117 0.057 0.000 1.163 734 I CA 0.846 62.182 61.300 0.060 0.000 1.457 734 I CB -0.134 37.901 38.000 0.058 0.000 1.092 734 I HN 0.137 nan 8.210 nan 0.000 0.434 735 R N 0.771 121.300 120.500 0.048 0.000 2.055 735 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 735 R C 2.026 178.358 176.300 0.054 0.000 1.135 735 R CA 1.170 57.297 56.100 0.046 0.000 0.959 735 R CB -0.054 30.267 30.300 0.035 0.000 0.854 735 R HN 0.162 nan 8.270 nan 0.000 0.431 736 L N 1.054 122.310 121.223 0.055 0.000 2.465 736 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 736 L C 1.954 178.856 176.870 0.054 0.000 1.145 736 L CA 1.465 56.342 54.840 0.062 0.000 0.834 736 L CB -0.408 41.687 42.059 0.059 0.000 0.944 736 L HN 0.440 nan 8.230 nan 0.000 0.451 737 Q N -2.109 117.721 119.800 0.050 0.000 2.462 737 Q HA 0.133 4.473 4.340 -0.000 0.000 0.194 737 Q C 1.939 177.965 176.000 0.043 0.000 0.694 737 Q CA 0.725 56.553 55.803 0.041 0.000 0.873 737 Q CB -0.342 28.422 28.738 0.043 0.000 1.261 737 Q HN 0.128 nan 8.270 nan 0.000 0.531 738 G N 2.016 110.858 108.800 0.070 0.000 2.491 738 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 738 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 738 G C 1.302 176.246 174.900 0.073 0.000 1.180 738 G CA 1.372 46.530 45.100 0.098 0.000 0.774 738 G HN 0.336 nan 8.290 nan 0.000 0.562 739 L N 0.120 121.380 121.223 0.062 0.000 2.145 739 L HA 0.327 4.667 4.340 -0.000 0.000 0.201 739 L C 2.581 179.482 176.870 0.051 0.000 1.075 739 L CA 2.187 57.059 54.840 0.054 0.000 0.773 739 L CB -0.590 41.500 42.059 0.052 0.000 0.936 739 L HN 0.184 nan 8.230 nan 0.000 0.451 740 K N -0.736 119.699 120.400 0.059 0.000 2.032 740 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 740 K C 1.246 177.876 176.600 0.050 0.000 1.048 740 K CA 2.132 58.463 56.287 0.074 0.000 0.927 740 K CB -0.034 32.519 32.500 0.088 0.000 0.712 740 K HN 0.461 nan 8.250 nan 0.000 0.441 741 D N -0.894 119.516 120.400 0.018 0.000 2.525 741 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 741 D C 1.771 178.028 176.300 -0.071 0.000 1.000 741 D CA 0.750 54.738 54.000 -0.019 0.000 0.923 741 D CB 0.133 40.916 40.800 -0.028 0.000 1.101 741 D HN 0.221 nan 8.370 nan 0.000 0.493 742 M N -0.136 119.407 119.600 -0.095 0.000 2.509 742 M HA 0.082 4.562 4.480 -0.000 0.000 0.250 742 M C 1.100 177.288 176.300 -0.187 0.000 1.132 742 M CA 0.877 56.045 55.300 -0.221 0.000 1.080 742 M CB 0.626 33.032 32.600 -0.323 0.000 1.408 742 M HN -0.132 nan 8.290 nan 0.000 0.484 743 T N -1.390 113.131 114.554 -0.055 0.000 3.115 743 T HA 0.211 4.561 4.350 -0.000 0.000 0.256 743 T C 1.210 175.916 174.700 0.011 0.000 0.970 743 T CA 0.573 62.670 62.100 -0.005 0.000 1.010 743 T CB 0.554 69.454 68.868 0.054 0.000 1.151 743 T HN 0.434 nan 8.240 nan 0.000 0.479 744 G N 2.289 111.103 108.800 0.023 0.000 2.258 744 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.274 744 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.274 744 G C 0.315 175.237 174.900 0.037 0.000 1.021 744 G CA 0.192 45.316 45.100 0.039 0.000 0.798 744 G HN 0.933 nan 8.290 nan 0.000 0.507 745 A N 0.181 123.022 122.820 0.035 0.000 3.056 745 A HA 0.618 4.938 4.320 -0.000 0.000 0.274 745 A C 0.780 178.383 177.584 0.031 0.000 1.661 745 A CA 0.003 52.059 52.037 0.032 0.000 1.363 745 A CB 0.188 19.206 19.000 0.030 0.000 1.139 745 A HN 0.983 nan 8.150 nan 0.000 0.598 746 V N 2.361 122.292 119.914 0.029 0.000 2.555 746 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 746 V C 0.319 176.425 176.094 0.020 0.000 1.044 746 V CA -0.354 61.959 62.300 0.021 0.000 1.026 746 V CB 1.050 32.879 31.823 0.011 0.000 0.981 746 V HN 0.689 nan 8.190 nan 0.000 0.480 747 L N 5.071 126.306 121.223 0.019 0.000 2.305 747 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 747 L C 0.644 177.528 176.870 0.023 0.000 1.085 747 L CA 0.670 55.523 54.840 0.023 0.000 0.813 747 L CB 1.517 43.589 42.059 0.021 0.000 1.157 747 L HN 0.762 nan 8.230 nan 0.000 0.436 748 S N 6.109 121.831 115.700 0.035 0.000 2.516 748 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 748 S C -1.577 173.058 174.600 0.058 0.000 1.286 748 S CA -0.821 57.406 58.200 0.046 0.000 1.066 748 S CB 0.715 63.955 63.200 0.066 0.000 0.884 748 S HN 0.653 nan 8.310 nan 0.000 0.491 749 P HA -0.200 nan 4.420 nan 0.000 0.217 749 P C 1.372 178.703 177.300 0.051 0.000 1.148 749 P CA 1.252 64.381 63.100 0.049 0.000 0.834 749 P CB -0.144 31.594 31.700 0.063 0.000 0.783 750 H N 0.089 119.145 119.070 -0.022 0.000 2.353 750 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 750 H C 1.079 176.389 175.328 -0.030 0.000 1.090 750 H CA 1.928 57.957 56.048 -0.031 0.000 1.327 750 H CB -0.435 29.308 29.762 -0.031 0.000 1.383 750 H HN 0.020 nan 8.280 nan 0.000 0.508 751 D N 0.467 120.898 120.400 0.051 0.000 2.183 751 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 751 D C 2.287 178.542 176.300 -0.075 0.000 0.969 751 D CA 1.222 55.206 54.000 -0.026 0.000 0.842 751 D CB -0.323 40.528 40.800 0.084 0.000 0.957 751 D HN 0.495 nan 8.370 nan 0.000 0.484 752 A N 0.635 123.428 122.820 -0.045 0.000 1.969 752 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 752 A C 2.223 179.754 177.584 -0.087 0.000 1.169 752 A CA 1.797 53.805 52.037 -0.048 0.000 0.635 752 A CB -0.581 18.404 19.000 -0.025 0.000 0.810 752 A HN 0.223 nan 8.150 nan 0.000 0.445 753 A N -0.472 122.274 122.820 -0.122 0.000 1.929 753 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 753 A C 2.123 179.599 177.584 -0.179 0.000 1.176 753 A CA 1.232 53.178 52.037 -0.152 0.000 0.628 753 A CB -0.461 18.442 19.000 -0.162 0.000 0.816 753 A HN 0.449 nan 8.150 nan 0.000 0.444 754 L N -0.735 120.351 121.223 -0.228 0.000 2.141 754 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 754 L C 2.562 179.356 176.870 -0.126 0.000 1.094 754 L CA 0.759 55.474 54.840 -0.209 0.000 0.763 754 L CB -0.291 41.619 42.059 -0.249 0.000 0.908 754 L HN 0.454 nan 8.230 nan 0.000 0.437 755 L N -0.634 120.532 121.223 -0.095 0.000 1.994 755 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 755 L C 2.646 179.482 176.870 -0.057 0.000 1.071 755 L CA 1.620 56.429 54.840 -0.051 0.000 0.745 755 L CB -0.123 41.912 42.059 -0.040 0.000 0.892 755 L HN 0.298 nan 8.230 nan 0.000 0.431 756 M N -1.155 118.397 119.600 -0.080 0.000 2.202 756 M HA -0.272 4.208 4.480 -0.000 0.000 0.262 756 M C 2.340 178.584 176.300 -0.093 0.000 1.063 756 M CA 1.517 56.764 55.300 -0.087 0.000 1.097 756 M CB -0.411 32.124 32.600 -0.109 0.000 1.382 756 M HN 0.229 nan 8.290 nan 0.000 0.413 757 R N 0.141 120.575 120.500 -0.109 0.000 2.092 757 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 757 R C 2.186 178.434 176.300 -0.086 0.000 1.119 757 R CA 1.562 57.591 56.100 -0.118 0.000 0.970 757 R CB -0.373 29.835 30.300 -0.154 0.000 0.864 757 R HN 0.437 nan 8.270 nan 0.000 0.440 758 G N 0.917 109.686 108.800 -0.051 0.000 2.408 758 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 758 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 758 G C 1.448 176.386 174.900 0.064 0.000 1.150 758 G CA 0.467 45.604 45.100 0.062 0.000 0.776 758 G HN 0.252 nan 8.290 nan 0.000 0.542 759 I N 0.445 121.023 120.570 0.012 0.000 2.567 759 I HA -0.134 4.036 4.170 -0.000 0.000 0.257 759 I C 2.496 178.606 176.117 -0.012 0.000 1.184 759 I CA 0.851 62.153 61.300 0.003 0.000 1.451 759 I CB -0.053 37.928 38.000 -0.032 0.000 1.089 759 I HN 0.121 nan 8.210 nan 0.000 0.441 760 K N 0.276 120.657 120.400 -0.031 0.000 2.360 760 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 760 K C 1.397 177.984 176.600 -0.022 0.000 1.046 760 K CA 1.685 57.945 56.287 -0.045 0.000 0.945 760 K CB -0.173 32.284 32.500 -0.071 0.000 0.750 760 K HN 0.473 nan 8.250 nan 0.000 0.464 761 T N -2.130 112.426 114.554 0.004 0.000 3.145 761 T HA 0.120 4.470 4.350 -0.000 0.000 0.281 761 T C 1.288 175.973 174.700 -0.026 0.000 1.003 761 T CA -0.431 61.669 62.100 -0.001 0.000 0.901 761 T CB 0.126 69.014 68.868 0.034 0.000 1.112 761 T HN -0.065 nan 8.240 nan 0.000 0.535 762 L N 3.736 124.949 121.223 -0.017 0.000 1.978 762 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 762 L C 2.393 179.093 176.870 -0.283 0.000 1.075 762 L CA 2.493 57.304 54.840 -0.049 0.000 0.767 762 L CB -0.824 41.268 42.059 0.055 0.000 0.890 762 L HN 0.519 nan 8.230 nan 0.000 0.434 763 N N -0.157 118.258 118.700 -0.474 0.000 2.104 763 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 763 N C 1.924 177.146 175.510 -0.480 0.000 1.024 763 N CA 2.368 54.776 53.050 -1.069 0.000 0.853 763 N CB -0.938 37.095 38.487 -0.755 0.000 1.008 763 N HN 0.514 nan 8.380 nan 0.000 0.424 764 L N 0.292 121.383 121.223 -0.221 0.000 2.056 764 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 764 L C 2.957 179.762 176.870 -0.108 0.000 1.078 764 L CA 1.114 55.886 54.840 -0.114 0.000 0.749 764 L CB -0.379 41.639 42.059 -0.068 0.000 0.901 764 L HN 0.142 nan 8.230 nan 0.000 0.433 765 R N -0.666 119.769 120.500 -0.108 0.000 2.073 765 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 765 R C 2.345 178.605 176.300 -0.067 0.000 1.134 765 R CA 1.213 57.238 56.100 -0.125 0.000 0.952 765 R CB -0.270 30.004 30.300 -0.043 0.000 0.850 765 R HN 0.228 nan 8.270 nan 0.000 0.433 766 M N 0.947 120.561 119.600 0.024 0.000 2.108 766 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 766 M C 1.490 177.859 176.300 0.115 0.000 1.066 766 M CA 1.598 56.962 55.300 0.106 0.000 1.107 766 M CB -0.961 31.703 32.600 0.107 0.000 1.356 766 M HN 0.010 nan 8.290 nan 0.000 0.406 767 D N -0.238 120.217 120.400 0.091 0.000 2.133 767 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 767 D C 2.159 178.482 176.300 0.038 0.000 0.997 767 D CA 1.314 55.368 54.000 0.091 0.000 0.840 767 D CB -0.264 40.574 40.800 0.064 0.000 0.947 767 D HN 0.155 nan 8.370 nan 0.000 0.452 768 R N -0.023 120.462 120.500 -0.026 0.000 2.090 768 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 768 R C 2.083 178.358 176.300 -0.042 0.000 1.110 768 R CA 1.264 57.324 56.100 -0.067 0.000 0.973 768 R CB -0.613 29.598 30.300 -0.149 0.000 0.869 768 R HN 0.305 nan 8.270 nan 0.000 0.440 769 H N -0.838 118.244 119.070 0.019 0.000 2.353 769 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 769 H C 2.035 177.394 175.328 0.052 0.000 1.090 769 H CA 1.888 57.962 56.048 0.044 0.000 1.327 769 H CB -0.414 29.387 29.762 0.064 0.000 1.383 769 H HN 0.252 nan 8.280 nan 0.000 0.508 770 C N 0.450 119.858 119.300 0.180 0.000 2.466 770 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 770 C C 3.105 178.173 174.990 0.130 0.000 1.288 770 C CA 0.666 59.781 59.018 0.161 0.000 1.722 770 C CB -0.991 26.818 27.740 0.114 0.000 2.017 770 C HN 0.614 nan 8.230 nan 0.000 0.488 771 A N 1.306 124.175 122.820 0.081 0.000 1.902 771 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 771 A C 1.923 179.528 177.584 0.036 0.000 1.181 771 A CA 1.928 53.998 52.037 0.054 0.000 0.623 771 A CB -0.569 18.449 19.000 0.029 0.000 0.818 771 A HN 0.610 nan 8.150 nan 0.000 0.443 772 N N 0.332 119.049 118.700 0.029 0.000 2.106 772 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 772 N C 1.900 177.405 175.510 -0.009 0.000 1.029 772 N CA 1.618 54.674 53.050 0.011 0.000 0.848 772 N CB -0.590 37.907 38.487 0.017 0.000 1.007 772 N HN 0.430 nan 8.380 nan 0.000 0.423 773 A N 0.981 123.795 122.820 -0.011 0.000 1.933 773 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 773 A C 2.144 179.479 177.584 -0.415 0.000 1.175 773 A CA 1.371 53.296 52.037 -0.186 0.000 0.628 773 A CB -0.613 18.310 19.000 -0.129 0.000 0.814 773 A HN 0.362 nan 8.150 nan 0.000 0.444 774 Q N -0.592 119.126 119.800 -0.137 0.000 2.061 774 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 774 Q C 2.112 178.096 176.000 -0.026 0.000 0.984 774 Q CA 1.866 57.678 55.803 0.016 0.000 0.846 774 Q CB -0.399 28.436 28.738 0.161 0.000 0.902 774 Q HN 0.474 nan 8.270 nan 0.000 0.421 775 V N 0.778 120.682 119.914 -0.016 0.000 2.427 775 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 775 V C 2.089 178.186 176.094 0.005 0.000 1.051 775 V CA 1.368 63.671 62.300 0.005 0.000 1.048 775 V CB -0.374 31.448 31.823 -0.002 0.000 0.666 775 V HN 0.379 nan 8.190 nan 0.000 0.456 776 L N -0.384 120.813 121.223 -0.044 0.000 2.109 776 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 776 L C 2.618 179.482 176.870 -0.009 0.000 1.086 776 L CA 1.342 56.175 54.840 -0.012 0.000 0.760 776 L CB -0.494 41.555 42.059 -0.017 0.000 0.910 776 L HN 0.377 nan 8.230 nan 0.000 0.437 777 A N -0.228 122.503 122.820 -0.150 0.000 1.902 777 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 777 A C 2.042 179.625 177.584 -0.002 0.000 1.181 777 A CA 1.597 53.555 52.037 -0.132 0.000 0.623 777 A CB -0.372 18.442 19.000 -0.310 0.000 0.818 777 A HN 0.465 nan 8.150 nan 0.000 0.443 778 E N -1.490 118.732 120.200 0.036 0.000 2.150 778 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 778 E C 1.713 178.344 176.600 0.053 0.000 0.985 778 E CA 1.151 57.585 56.400 0.057 0.000 0.814 778 E CB -0.226 29.518 29.700 0.073 0.000 0.752 778 E HN 0.758 nan 8.360 nan 0.000 0.466 779 F N 1.304 121.215 119.950 -0.065 0.000 2.113 779 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 779 F C 1.887 177.622 175.800 -0.107 0.000 1.103 779 F CA 1.118 59.075 58.000 -0.072 0.000 1.248 779 F CB -0.129 38.830 39.000 -0.069 0.000 0.999 779 F HN -0.108 nan 8.300 nan 0.000 0.475 780 L N 0.503 121.655 121.223 -0.118 0.000 2.042 780 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 780 L C 2.840 179.525 176.870 -0.308 0.000 1.076 780 L CA 1.301 55.945 54.840 -0.327 0.000 0.749 780 L CB -1.168 40.694 42.059 -0.328 0.000 0.893 780 L HN 0.312 nan 8.230 nan 0.000 0.432 781 A N 0.025 122.739 122.820 -0.175 0.000 2.076 781 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 781 A C 2.185 179.683 177.584 -0.144 0.000 1.160 781 A CA 1.529 53.496 52.037 -0.116 0.000 0.653 781 A CB -0.452 18.524 19.000 -0.039 0.000 0.801 781 A HN 0.443 nan 8.150 nan 0.000 0.455 782 R N -0.890 119.482 120.500 -0.214 0.000 2.334 782 R HA 0.127 4.467 4.340 -0.000 0.000 0.216 782 R C -0.317 175.823 176.300 -0.266 0.000 0.905 782 R CA -0.157 55.821 56.100 -0.205 0.000 1.064 782 R CB 0.227 30.418 30.300 -0.182 0.000 1.046 782 R HN 0.377 nan 8.270 nan 0.000 0.508 783 Q N 1.334 120.924 119.800 -0.348 0.000 2.261 783 Q HA 0.128 4.468 4.340 -0.000 0.000 0.252 783 Q C -1.645 174.243 176.000 -0.187 0.000 0.915 783 Q CA -2.412 53.194 55.803 -0.329 0.000 0.915 783 Q CB 1.012 29.490 28.738 -0.433 0.000 1.204 783 Q HN -0.021 nan 8.270 nan 0.000 0.421 784 P HA -0.100 nan 4.420 nan 0.000 0.230 784 P C 0.195 177.458 177.300 -0.061 0.000 1.158 784 P CA 0.964 64.015 63.100 -0.082 0.000 0.769 784 P CB 0.652 32.315 31.700 -0.062 0.000 0.807 785 Q N -0.639 119.119 119.800 -0.069 0.000 2.398 785 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 785 Q C 0.606 176.588 176.000 -0.030 0.000 0.932 785 Q CA 0.420 56.201 55.803 -0.038 0.000 0.916 785 Q CB -0.145 28.580 28.738 -0.022 0.000 1.024 785 Q HN 0.090 nan 8.270 nan 0.000 0.504 786 V N 1.612 121.492 119.914 -0.057 0.000 2.406 786 V HA 0.067 4.187 4.120 -0.000 0.000 0.272 786 V C 0.917 177.000 176.094 -0.017 0.000 1.043 786 V CA -0.182 62.110 62.300 -0.014 0.000 0.915 786 V CB 1.395 33.169 31.823 -0.081 0.000 0.988 786 V HN 0.154 nan 8.190 nan 0.000 0.466 787 E N 4.903 125.105 120.200 0.005 0.000 2.042 787 E HA 0.131 4.481 4.350 -0.000 0.000 0.189 787 E C 0.184 176.771 176.600 -0.022 0.000 0.974 787 E CA 1.038 57.432 56.400 -0.010 0.000 0.806 787 E CB 0.235 29.933 29.700 -0.004 0.000 0.769 787 E HN 0.652 nan 8.360 nan 0.000 0.451 788 L N 0.187 121.392 121.223 -0.030 0.000 2.371 788 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 788 L C -1.199 175.580 176.870 -0.151 0.000 1.006 788 L CA -1.173 53.601 54.840 -0.109 0.000 0.818 788 L CB 2.297 44.270 42.059 -0.143 0.000 1.354 788 L HN 0.075 nan 8.230 nan 0.000 0.415 789 I N 0.148 120.582 120.570 -0.227 0.000 2.534 789 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 789 I C -1.333 174.705 176.117 -0.132 0.000 1.077 789 I CA 0.043 61.278 61.300 -0.109 0.000 1.051 789 I CB 1.618 39.626 38.000 0.014 0.000 1.234 789 I HN 0.522 nan 8.210 nan 0.000 0.425 790 H N 7.286 126.539 119.070 0.305 0.000 2.691 790 H HA 0.453 5.009 4.556 -0.000 0.000 0.281 790 H C -1.679 173.876 175.328 0.378 0.000 1.121 790 H CA -0.438 55.841 56.048 0.385 0.000 1.254 790 H CB 0.725 30.689 29.762 0.337 0.000 1.390 790 H HN 0.474 nan 8.280 nan 0.000 0.491 791 Y N 3.975 124.402 120.300 0.213 0.000 2.332 791 Y HA 0.268 4.818 4.550 -0.000 0.000 0.325 791 Y C -2.450 173.183 175.900 -0.444 0.000 1.054 791 Y CA -3.226 54.844 58.100 -0.049 0.000 1.119 791 Y CB 1.972 40.454 38.460 0.037 0.000 1.168 791 Y HN 0.323 nan 8.280 nan 0.000 0.439 792 P HA -0.098 nan 4.420 nan 0.000 0.220 792 P C 1.292 178.113 177.300 -0.799 0.000 1.144 792 P CA 2.058 64.210 63.100 -1.580 0.000 0.800 792 P CB 0.285 31.348 31.700 -1.062 0.000 0.772 793 G N -1.592 106.614 108.800 -0.989 0.000 2.650 793 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 793 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 793 G C 0.308 175.309 174.900 0.170 0.000 1.136 793 G CA 0.046 44.971 45.100 -0.292 0.000 0.789 793 G HN 0.136 nan 8.290 nan 0.000 0.536 794 L N 0.916 122.252 121.223 0.187 0.000 2.331 794 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 794 L C 1.652 178.594 176.870 0.120 0.000 1.106 794 L CA -0.493 54.473 54.840 0.211 0.000 0.824 794 L CB 1.159 43.355 42.059 0.229 0.000 1.142 794 L HN 0.077 nan 8.230 nan 0.000 0.443 795 A N 2.405 125.123 122.820 -0.169 0.000 1.972 795 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 795 A C 1.990 179.311 177.584 -0.440 0.000 1.169 795 A CA 1.743 53.325 52.037 -0.759 0.000 0.635 795 A CB -0.540 18.175 19.000 -0.475 0.000 0.810 795 A HN 0.840 nan 8.150 nan 0.000 0.446 796 S N -1.461 114.170 115.700 -0.116 0.000 2.607 796 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 796 S C 0.437 175.090 174.600 0.090 0.000 0.969 796 S CA -0.317 57.870 58.200 -0.022 0.000 0.927 796 S CB -0.672 62.533 63.200 0.009 0.000 0.772 796 S HN 0.335 nan 8.310 nan 0.000 0.533 797 F N 4.296 124.267 119.950 0.034 0.000 2.590 797 F HA 0.258 4.785 4.527 -0.000 0.000 0.389 797 F C -1.478 174.392 175.800 0.117 0.000 1.049 797 F CA -2.339 55.733 58.000 0.121 0.000 1.199 797 F CB 0.342 39.459 39.000 0.195 0.000 1.058 797 F HN -0.002 nan 8.300 nan 0.000 0.556 798 P HA -0.255 nan 4.420 nan 0.000 0.217 798 P C 0.139 177.297 177.300 -0.237 0.000 1.162 798 P CA 2.096 65.003 63.100 -0.322 0.000 0.901 798 P CB 0.055 31.538 31.700 -0.361 0.000 0.793 799 Q N -2.629 116.925 119.800 -0.410 0.000 2.286 799 Q HA 0.073 4.413 4.340 -0.000 0.000 0.281 799 Q C 0.972 177.119 176.000 0.244 0.000 0.897 799 Q CA -0.371 55.392 55.803 -0.066 0.000 1.023 799 Q CB -0.399 28.277 28.738 -0.104 0.000 1.151 799 Q HN 0.287 nan 8.270 nan 0.000 0.445 800 Y N 0.853 121.284 120.300 0.217 0.000 2.081 800 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 800 Y C 2.077 178.041 175.900 0.107 0.000 1.163 800 Y CA 2.323 60.578 58.100 0.257 0.000 1.135 800 Y CB 0.037 38.606 38.460 0.181 0.000 0.970 800 Y HN 0.121 nan 8.280 nan 0.000 0.498 801 T N 1.495 116.170 114.554 0.203 0.000 2.777 801 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 801 T C 2.013 176.701 174.700 -0.020 0.000 1.040 801 T CA 1.419 63.557 62.100 0.063 0.000 1.141 801 T CB -0.554 68.377 68.868 0.105 0.000 0.868 801 T HN 0.370 nan 8.240 nan 0.000 0.444 802 L N 0.678 121.903 121.223 0.003 0.000 2.056 802 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 802 L C 2.814 179.658 176.870 -0.044 0.000 1.078 802 L CA 1.548 56.373 54.840 -0.024 0.000 0.749 802 L CB -0.778 41.263 42.059 -0.030 0.000 0.901 802 L HN 0.281 nan 8.230 nan 0.000 0.433 803 A N 0.181 122.985 122.820 -0.027 0.000 1.883 803 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 803 A C 2.213 179.707 177.584 -0.151 0.000 1.186 803 A CA 1.693 53.691 52.037 -0.066 0.000 0.624 803 A CB -0.585 18.391 19.000 -0.040 0.000 0.822 803 A HN 0.424 nan 8.150 nan 0.000 0.444 804 R N -0.974 119.387 120.500 -0.232 0.000 2.293 804 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 804 R C 2.141 178.350 176.300 -0.153 0.000 1.091 804 R CA 1.238 57.188 56.100 -0.250 0.000 1.004 804 R CB -0.152 29.931 30.300 -0.361 0.000 0.865 804 R HN 0.689 nan 8.270 nan 0.000 0.469 805 Q N -0.413 119.321 119.800 -0.110 0.000 2.398 805 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 805 Q C 1.421 177.381 176.000 -0.068 0.000 0.932 805 Q CA 0.789 56.547 55.803 -0.074 0.000 0.916 805 Q CB 0.604 29.312 28.738 -0.051 0.000 1.024 805 Q HN 0.372 nan 8.270 nan 0.000 0.504 806 Q N -1.272 118.483 119.800 -0.075 0.000 2.431 806 Q HA 0.218 4.558 4.340 -0.000 0.000 0.244 806 Q C -0.137 175.814 176.000 -0.081 0.000 0.880 806 Q CA 0.208 55.974 55.803 -0.061 0.000 0.954 806 Q CB 0.908 29.622 28.738 -0.040 0.000 1.105 806 Q HN 0.254 nan 8.270 nan 0.000 0.558 807 M N 0.352 119.885 119.600 -0.111 0.000 2.364 807 M HA 0.202 4.682 4.480 -0.000 0.000 0.334 807 M C 0.784 176.982 176.300 -0.170 0.000 1.107 807 M CA -0.378 54.840 55.300 -0.137 0.000 0.988 807 M CB 1.936 34.450 32.600 -0.142 0.000 1.673 807 M HN -0.025 nan 8.290 nan 0.000 0.441 808 S N 1.584 117.162 115.700 -0.204 0.000 2.436 808 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 808 S C 0.443 174.914 174.600 -0.214 0.000 1.014 808 S CA 0.483 58.546 58.200 -0.229 0.000 0.950 808 S CB 0.063 63.067 63.200 -0.327 0.000 0.784 808 S HN 0.799 nan 8.310 nan 0.000 0.504 809 Q N 0.102 119.777 119.800 -0.208 0.000 2.456 809 Q HA 0.367 4.707 4.340 -0.000 0.000 0.284 809 Q C -2.609 173.292 176.000 -0.166 0.000 1.061 809 Q CA -2.302 53.406 55.803 -0.159 0.000 0.799 809 Q CB 2.025 30.690 28.738 -0.122 0.000 1.445 809 Q HN -0.003 nan 8.270 nan 0.000 0.411 810 P HA -0.046 nan 4.420 nan 0.000 0.239 810 P C 0.358 177.544 177.300 -0.189 0.000 1.184 810 P CA 1.363 64.280 63.100 -0.305 0.000 0.760 810 P CB 0.156 31.539 31.700 -0.527 0.000 0.884 811 G N -0.670 108.109 108.800 -0.034 0.000 2.757 811 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.638 811 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.638 811 G C 0.577 175.590 174.900 0.188 0.000 1.344 811 G CA -0.520 44.596 45.100 0.027 0.000 0.855 811 G HN 0.295 nan 8.290 nan 0.000 0.537 812 G N -0.861 108.017 108.800 0.130 0.000 3.159 812 G HA2 0.464 4.424 3.960 -0.000 0.000 0.232 812 G HA3 0.464 4.424 3.960 -0.000 0.000 0.232 812 G C 0.674 175.710 174.900 0.226 0.000 1.116 812 G CA 0.354 45.577 45.100 0.205 0.000 0.767 812 G HN 0.530 nan 8.290 nan 0.000 0.547 813 M N 1.265 121.019 119.600 0.256 0.000 2.264 813 M HA 0.576 5.056 4.480 -0.000 0.000 0.352 813 M C -0.678 175.826 176.300 0.339 0.000 1.173 813 M CA -1.336 54.109 55.300 0.242 0.000 1.075 813 M CB 1.294 34.022 32.600 0.214 0.000 1.621 813 M HN 0.136 nan 8.290 nan 0.000 0.457 814 I N 1.309 122.054 120.570 0.291 0.000 2.722 814 I HA 0.881 5.051 4.170 -0.000 0.000 0.295 814 I C -1.658 174.665 176.117 0.343 0.000 1.161 814 I CA -0.313 61.182 61.300 0.326 0.000 1.032 814 I CB 2.192 40.286 38.000 0.157 0.000 1.244 814 I HN 0.733 nan 8.210 nan 0.000 0.421 815 A N 6.041 129.098 122.820 0.395 0.000 2.386 815 A HA 0.937 5.257 4.320 -0.000 0.000 0.311 815 A C -1.215 176.631 177.584 0.436 0.000 1.068 815 A CA -0.451 51.807 52.037 0.369 0.000 0.743 815 A CB 0.933 20.138 19.000 0.342 0.000 1.258 815 A HN 1.168 nan 8.150 nan 0.000 0.429 816 F N -0.712 119.303 119.950 0.109 0.000 2.685 816 F HA 0.814 5.341 4.527 -0.000 0.000 0.315 816 F C -0.771 175.007 175.800 -0.037 0.000 1.126 816 F CA -0.985 56.991 58.000 -0.039 0.000 0.950 816 F CB 1.270 40.209 39.000 -0.102 0.000 1.360 816 F HN 0.500 nan 8.300 nan 0.000 0.469 817 E N 2.139 122.313 120.200 -0.043 0.000 2.199 817 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 817 E C -1.357 175.225 176.600 -0.029 0.000 0.882 817 E CA -0.801 55.530 56.400 -0.115 0.000 0.759 817 E CB 2.716 32.406 29.700 -0.017 0.000 1.148 817 E HN 0.564 nan 8.360 nan 0.000 0.412 818 L N 3.494 124.648 121.223 -0.116 0.000 2.367 818 L HA 0.151 4.491 4.340 -0.000 0.000 0.275 818 L C 1.489 178.343 176.870 -0.027 0.000 1.129 818 L CA -0.001 54.809 54.840 -0.050 0.000 0.839 818 L CB 0.590 42.573 42.059 -0.126 0.000 1.133 818 L HN 0.517 nan 8.230 nan 0.000 0.453 819 K N 2.494 122.888 120.400 -0.010 0.000 2.103 819 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 819 K C 1.699 178.298 176.600 -0.002 0.000 1.048 819 K CA 1.364 57.647 56.287 -0.006 0.000 0.930 819 K CB -0.159 32.337 32.500 -0.006 0.000 0.716 819 K HN 0.920 nan 8.250 nan 0.000 0.444 820 G N 0.693 109.491 108.800 -0.003 0.000 2.882 820 G HA2 0.176 4.136 3.960 -0.000 0.000 0.206 820 G HA3 0.176 4.136 3.960 -0.000 0.000 0.206 820 G C 0.626 175.534 174.900 0.013 0.000 1.155 820 G CA 0.311 45.414 45.100 0.006 0.000 0.800 820 G HN 0.485 nan 8.290 nan 0.000 0.524 821 G N 0.101 108.908 108.800 0.013 0.000 2.641 821 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 821 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 821 G C 1.059 176.005 174.900 0.077 0.000 1.315 821 G CA -0.040 45.085 45.100 0.041 0.000 0.907 821 G HN 0.581 nan 8.290 nan 0.000 0.572 822 I N 0.940 121.591 120.570 0.135 0.000 2.236 822 I HA -0.191 3.979 4.170 -0.000 0.000 0.249 822 I C 2.707 178.934 176.117 0.184 0.000 1.102 822 I CA 2.941 64.387 61.300 0.244 0.000 1.365 822 I CB -0.550 37.542 38.000 0.153 0.000 1.051 822 I HN 0.774 nan 8.210 nan 0.000 0.420 823 G N -0.303 108.554 108.800 0.094 0.000 2.402 823 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 823 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 823 G C 1.706 176.631 174.900 0.041 0.000 1.162 823 G CA 0.673 45.813 45.100 0.066 0.000 0.777 823 G HN 0.565 nan 8.290 nan 0.000 0.539 824 A N 0.791 123.620 122.820 0.015 0.000 1.929 824 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 824 A C 2.673 180.226 177.584 -0.051 0.000 1.176 824 A CA 1.906 53.942 52.037 -0.001 0.000 0.628 824 A CB -0.922 18.070 19.000 -0.014 0.000 0.816 824 A HN 0.471 nan 8.150 nan 0.000 0.444 825 G N -0.526 108.130 108.800 -0.240 0.000 2.418 825 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 825 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 825 G C 1.775 176.502 174.900 -0.289 0.000 1.158 825 G CA 0.827 45.532 45.100 -0.658 0.000 0.771 825 G HN 0.518 nan 8.290 nan 0.000 0.545 826 R N -0.015 120.451 120.500 -0.057 0.000 2.083 826 R HA -0.010 4.330 4.340 -0.000 0.000 0.237 826 R C 2.838 179.181 176.300 0.070 0.000 1.137 826 R CA 1.230 57.387 56.100 0.095 0.000 0.951 826 R CB -0.253 30.122 30.300 0.124 0.000 0.851 826 R HN 0.289 nan 8.270 nan 0.000 0.434 827 R N -0.573 119.966 120.500 0.065 0.000 2.092 827 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 827 R C 2.134 178.482 176.300 0.079 0.000 1.119 827 R CA 1.259 57.397 56.100 0.063 0.000 0.970 827 R CB -0.350 29.988 30.300 0.063 0.000 0.864 827 R HN 0.206 nan 8.270 nan 0.000 0.440 828 F N 1.486 121.413 119.950 -0.039 0.000 2.051 828 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 828 F C 2.286 178.076 175.800 -0.016 0.000 1.122 828 F CA 1.478 59.464 58.000 -0.025 0.000 1.201 828 F CB -0.058 38.922 39.000 -0.034 0.000 0.978 828 F HN -0.159 nan 8.300 nan 0.000 0.472 829 M N 0.642 120.282 119.600 0.067 0.000 2.106 829 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 829 M C 1.818 178.080 176.300 -0.063 0.000 1.068 829 M CA 1.834 57.129 55.300 -0.008 0.000 1.100 829 M CB -1.881 30.793 32.600 0.123 0.000 1.351 829 M HN 0.363 nan 8.290 nan 0.000 0.404 830 N N -0.148 118.538 118.700 -0.023 0.000 2.396 830 N HA -0.001 4.739 4.740 -0.000 0.000 0.180 830 N C 1.431 176.910 175.510 -0.053 0.000 1.028 830 N CA 0.726 53.766 53.050 -0.018 0.000 0.893 830 N CB 0.043 38.536 38.487 0.011 0.000 0.967 830 N HN 0.335 nan 8.380 nan 0.000 0.440 831 A N 0.678 123.434 122.820 -0.107 0.000 2.178 831 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 831 A C 0.744 178.236 177.584 -0.153 0.000 1.157 831 A CA -0.137 51.832 52.037 -0.114 0.000 0.780 831 A CB -0.013 18.922 19.000 -0.109 0.000 0.828 831 A HN 0.123 nan 8.150 nan 0.000 0.476 832 L N 0.728 121.822 121.223 -0.214 0.000 2.499 832 L HA -0.011 4.329 4.340 -0.000 0.000 0.273 832 L C 1.344 178.186 176.870 -0.047 0.000 1.195 832 L CA -0.296 54.445 54.840 -0.166 0.000 0.882 832 L CB 0.550 42.518 42.059 -0.152 0.000 1.133 832 L HN 0.409 nan 8.230 nan 0.000 0.483 833 Q N 2.214 122.007 119.800 -0.012 0.000 2.481 833 Q HA 0.025 4.365 4.340 -0.000 0.000 0.219 833 Q C 1.506 177.520 176.000 0.022 0.000 0.920 833 Q CA 0.506 56.311 55.803 0.002 0.000 0.915 833 Q CB 0.140 28.874 28.738 -0.007 0.000 1.057 833 Q HN 0.629 nan 8.270 nan 0.000 0.581 834 L N -0.292 120.961 121.223 0.050 0.000 2.145 834 L HA 0.235 4.575 4.340 -0.000 0.000 0.201 834 L C 0.339 177.213 176.870 0.008 0.000 1.075 834 L CA 0.836 55.684 54.840 0.013 0.000 0.773 834 L CB -0.307 41.747 42.059 -0.008 0.000 0.936 834 L HN -0.080 nan 8.230 nan 0.000 0.451 835 F N 0.416 120.346 119.950 -0.033 0.000 2.563 835 F HA 0.154 4.681 4.527 -0.000 0.000 0.363 835 F C 1.132 176.924 175.800 -0.013 0.000 1.123 835 F CA 0.446 58.439 58.000 -0.011 0.000 1.307 835 F CB 0.422 39.421 39.000 -0.001 0.000 1.115 835 F HN -0.131 nan 8.300 nan 0.000 0.592 836 S N 3.092 118.884 115.700 0.154 0.000 2.525 836 S HA 0.479 4.949 4.470 -0.000 0.000 0.290 836 S C -0.213 174.461 174.600 0.124 0.000 1.152 836 S CA -0.844 57.414 58.200 0.097 0.000 1.072 836 S CB 0.978 64.203 63.200 0.043 0.000 1.027 836 S HN 0.415 nan 8.310 nan 0.000 0.500 837 R N 2.041 122.594 120.500 0.089 0.000 2.220 837 R HA 0.628 4.968 4.340 -0.000 0.000 0.340 837 R C -0.209 176.133 176.300 0.072 0.000 1.076 837 R CA -0.046 56.107 56.100 0.088 0.000 0.920 837 R CB 0.492 30.833 30.300 0.068 0.000 1.062 837 R HN 0.652 nan 8.270 nan 0.000 0.469 838 A N 1.810 124.678 122.820 0.079 0.000 2.522 838 A HA 0.416 4.736 4.320 -0.000 0.000 0.291 838 A C -0.718 176.905 177.584 0.066 0.000 1.039 838 A CA -0.857 51.216 52.037 0.059 0.000 0.643 838 A CB 0.524 19.551 19.000 0.046 0.000 1.310 838 A HN 0.403 nan 8.150 nan 0.000 0.436 839 V N -1.131 118.816 119.914 0.055 0.000 3.369 839 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 839 V C 0.618 176.747 176.094 0.058 0.000 1.069 839 V CA 0.460 62.800 62.300 0.067 0.000 1.042 839 V CB 0.789 32.652 31.823 0.066 0.000 1.192 839 V HN 2.848 nan 8.190 nan 0.000 0.447 840 S N -0.398 115.346 115.700 0.072 0.000 4.064 840 S HA 0.026 4.496 4.470 -0.000 0.000 0.651 840 S C -0.954 173.620 174.600 -0.043 0.000 1.268 840 S CA 0.574 58.790 58.200 0.027 0.000 1.421 840 S CB -1.106 62.097 63.200 0.004 0.000 0.335 840 S HN 2.553 nan 8.310 nan 0.000 1.550 841 L N -1.946 119.185 121.223 -0.154 0.000 3.041 841 L HA 0.819 5.159 4.340 -0.000 0.000 0.278 841 L C 0.820 177.376 176.870 -0.524 0.000 1.051 841 L CA -0.019 54.637 54.840 -0.307 0.000 0.957 841 L CB 0.741 42.566 42.059 -0.390 0.000 1.538 841 L HN 2.249 nan 8.230 nan 0.000 0.393 842 G N -0.507 107.773 108.800 -0.865 0.000 2.136 842 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.242 842 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.242 842 G C -0.440 174.176 174.900 -0.473 0.000 0.989 842 G CA 0.446 44.798 45.100 -1.246 0.000 0.682 842 G HN 0.836 nan 8.290 nan 0.000 0.522 843 D N -0.973 119.266 120.400 -0.268 0.000 2.326 843 D HA 0.706 5.346 4.640 -0.000 0.000 0.251 843 D C 1.405 177.698 176.300 -0.011 0.000 1.023 843 D CA 0.273 54.202 54.000 -0.120 0.000 0.966 843 D CB 1.043 41.785 40.800 -0.096 0.000 1.156 843 D HN 0.289 nan 8.370 nan 0.000 0.494 844 A N 0.993 123.767 122.820 -0.078 0.000 2.070 844 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 844 A C 0.476 178.024 177.584 -0.059 0.000 1.159 844 A CA 1.041 53.030 52.037 -0.080 0.000 0.656 844 A CB -0.422 18.497 19.000 -0.134 0.000 0.800 844 A HN 0.530 nan 8.150 nan 0.000 0.453 845 E N 0.891 121.052 120.200 -0.066 0.000 2.197 845 E HA 0.395 4.745 4.350 -0.000 0.000 0.281 845 E C -0.854 175.668 176.600 -0.130 0.000 0.995 845 E CA -0.485 55.855 56.400 -0.100 0.000 0.808 845 E CB 0.956 30.610 29.700 -0.077 0.000 1.093 845 E HN 0.106 nan 8.360 nan 0.000 0.394 846 S N 2.806 118.350 115.700 -0.260 0.000 2.533 846 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 846 S C 0.165 174.646 174.600 -0.199 0.000 1.304 846 S CA -0.287 57.670 58.200 -0.405 0.000 1.063 846 S CB 0.119 62.600 63.200 -1.198 0.000 0.881 846 S HN 0.302 nan 8.310 nan 0.000 0.493 847 L N 2.228 123.474 121.223 0.038 0.000 2.354 847 L HA 0.883 5.223 4.340 -0.000 0.000 0.269 847 L C -0.073 177.014 176.870 0.362 0.000 1.005 847 L CA -0.818 54.121 54.840 0.165 0.000 0.819 847 L CB 1.809 43.908 42.059 0.068 0.000 1.311 847 L HN 0.679 nan 8.230 nan 0.000 0.423 848 A N 2.366 125.379 122.820 0.323 0.000 2.515 848 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 848 A C -1.426 176.278 177.584 0.199 0.000 1.059 848 A CA -0.492 51.717 52.037 0.287 0.000 0.698 848 A CB 2.133 21.297 19.000 0.274 0.000 1.289 848 A HN 0.720 nan 8.150 nan 0.000 0.404 849 Q N 0.979 120.888 119.800 0.182 0.000 2.377 849 Q HA 0.511 4.851 4.340 -0.000 0.000 0.279 849 Q C -1.605 174.507 176.000 0.187 0.000 1.049 849 Q CA -0.744 55.156 55.803 0.161 0.000 0.825 849 Q CB 1.725 30.537 28.738 0.122 0.000 1.401 849 Q HN 0.851 nan 8.270 nan 0.000 0.404 850 H N 2.627 121.731 119.070 0.057 0.000 2.645 850 H HA 0.234 4.790 4.556 -0.000 0.000 0.257 850 H C -2.162 173.190 175.328 0.040 0.000 1.269 850 H CA -2.285 53.780 56.048 0.028 0.000 1.409 850 H CB 1.534 31.322 29.762 0.044 0.000 1.434 850 H HN 0.508 nan 8.280 nan 0.000 0.505 851 P HA -0.236 nan 4.420 nan 0.000 0.218 851 P C 1.434 178.666 177.300 -0.115 0.000 1.154 851 P CA 2.159 65.257 63.100 -0.004 0.000 0.872 851 P CB 0.180 31.936 31.700 0.094 0.000 0.790 852 A N -0.231 122.365 122.820 -0.372 0.000 1.940 852 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 852 A C 2.213 179.636 177.584 -0.269 0.000 1.176 852 A CA 2.551 54.395 52.037 -0.321 0.000 0.631 852 A CB -1.402 17.366 19.000 -0.387 0.000 0.814 852 A HN 0.391 nan 8.150 nan 0.000 0.446 853 S N -2.872 112.581 115.700 -0.411 0.000 2.540 853 S HA 0.444 4.914 4.470 -0.000 0.000 0.218 853 S C 1.148 175.724 174.600 -0.039 0.000 0.977 853 S CA 0.330 58.469 58.200 -0.101 0.000 0.918 853 S CB 0.009 63.278 63.200 0.115 0.000 0.806 853 S HN 0.452 nan 8.310 nan 0.000 0.496 854 M N 1.296 120.852 119.600 -0.073 0.000 2.848 854 M HA 0.175 4.655 4.480 -0.000 0.000 0.166 854 M C 2.256 178.487 176.300 -0.116 0.000 1.702 854 M CA 0.922 56.193 55.300 -0.049 0.000 1.731 854 M CB -0.451 32.146 32.600 -0.005 0.000 0.906 854 M HN 0.275 nan 8.290 nan 0.000 0.732 855 T N -1.610 112.843 114.554 -0.167 0.000 2.897 855 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 855 T C 0.669 174.987 174.700 -0.635 0.000 1.084 855 T CA 1.636 63.516 62.100 -0.366 0.000 1.123 855 T CB -0.652 67.960 68.868 -0.425 0.000 0.865 855 T HN 0.488 nan 8.240 nan 0.000 0.496 856 H N -0.608 118.328 119.070 -0.224 0.000 2.575 856 H HA 0.546 5.102 4.556 -0.000 0.000 0.256 856 H C 1.713 176.927 175.328 -0.190 0.000 1.162 856 H CA -0.091 55.753 56.048 -0.339 0.000 0.969 856 H CB 0.549 30.142 29.762 -0.282 0.000 1.796 856 H HN 0.190 nan 8.280 nan 0.000 0.607 857 S N 0.175 115.830 115.700 -0.074 0.000 2.399 857 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 857 S C 2.436 177.042 174.600 0.011 0.000 1.022 857 S CA 1.421 59.606 58.200 -0.025 0.000 0.983 857 S CB -0.053 63.130 63.200 -0.029 0.000 0.803 857 S HN 0.657 nan 8.310 nan 0.000 0.480 858 S N 0.157 115.846 115.700 -0.019 0.000 2.348 858 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 858 S C 0.889 175.590 174.600 0.170 0.000 1.033 858 S CA 0.347 58.573 58.200 0.042 0.000 1.010 858 S CB -0.939 62.264 63.200 0.006 0.000 0.891 858 S HN 0.618 nan 8.310 nan 0.000 0.442 859 Y N 2.473 122.806 120.300 0.056 0.000 2.709 859 Y HA 0.134 4.684 4.550 -0.000 0.000 0.348 859 Y C 1.584 177.501 175.900 0.028 0.000 1.267 859 Y CA 0.159 58.289 58.100 0.050 0.000 1.486 859 Y CB 0.280 38.784 38.460 0.074 0.000 1.356 859 Y HN 0.449 nan 8.280 nan 0.000 0.639 860 T N -1.175 113.477 114.554 0.163 0.000 2.937 860 T HA 0.272 4.622 4.350 -0.000 0.000 0.283 860 T C -2.269 172.468 174.700 0.062 0.000 1.012 860 T CA -2.401 59.749 62.100 0.083 0.000 0.997 860 T CB 1.555 70.445 68.868 0.038 0.000 1.136 860 T HN 0.248 nan 8.240 nan 0.000 0.551 861 P HA 0.012 nan 4.420 nan 0.000 0.261 861 P C 0.640 177.944 177.300 0.006 0.000 1.288 861 P CA 0.487 63.603 63.100 0.027 0.000 0.751 861 P CB -0.398 31.314 31.700 0.021 0.000 1.103 862 E N 0.868 121.059 120.200 -0.014 0.000 1.987 862 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 862 E C 1.850 178.413 176.600 -0.062 0.000 0.968 862 E CA 0.814 57.180 56.400 -0.057 0.000 0.867 862 E CB -0.991 28.652 29.700 -0.094 0.000 0.819 862 E HN 0.079 nan 8.360 nan 0.000 0.516 863 E N 0.585 120.699 120.200 -0.143 0.000 2.347 863 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 863 E C 2.164 178.749 176.600 -0.024 0.000 1.008 863 E CA 0.481 56.817 56.400 -0.106 0.000 0.852 863 E CB 0.034 29.516 29.700 -0.363 0.000 0.783 863 E HN 0.193 nan 8.360 nan 0.000 0.505 864 R N 0.060 120.561 120.500 0.001 0.000 2.094 864 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 864 R C 2.217 178.527 176.300 0.016 0.000 1.137 864 R CA 1.578 57.713 56.100 0.058 0.000 0.943 864 R CB -0.523 29.825 30.300 0.081 0.000 0.850 864 R HN 0.329 nan 8.270 nan 0.000 0.433 865 A N -0.309 122.525 122.820 0.024 0.000 2.119 865 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 865 A C 1.752 179.366 177.584 0.051 0.000 1.153 865 A CA 1.390 53.440 52.037 0.022 0.000 0.692 865 A CB -0.475 18.537 19.000 0.021 0.000 0.799 865 A HN 0.408 nan 8.150 nan 0.000 0.458 866 H N -2.737 116.308 119.070 -0.042 0.000 2.482 866 H HA 0.014 4.570 4.556 -0.000 0.000 0.286 866 H C 1.123 176.462 175.328 0.017 0.000 1.017 866 H CA 1.117 57.140 56.048 -0.042 0.000 1.322 866 H CB -0.126 29.582 29.762 -0.091 0.000 1.426 866 H HN 0.405 nan 8.280 nan 0.000 0.546 867 Y N 0.232 120.367 120.300 -0.276 0.000 2.493 867 Y HA 0.305 4.855 4.550 -0.000 0.000 0.275 867 Y C 1.520 177.271 175.900 -0.248 0.000 1.183 867 Y CA -0.100 57.796 58.100 -0.340 0.000 1.258 867 Y CB -0.157 38.121 38.460 -0.303 0.000 1.108 867 Y HN 0.435 nan 8.280 nan 0.000 0.521 868 G N 0.989 109.723 108.800 -0.110 0.000 2.176 868 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 868 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 868 G C 0.255 175.061 174.900 -0.157 0.000 0.979 868 G CA 0.182 45.190 45.100 -0.153 0.000 0.641 868 G HN 0.308 nan 8.290 nan 0.000 0.530 869 I N 2.807 123.280 120.570 -0.161 0.000 2.453 869 I HA 0.334 4.504 4.170 -0.000 0.000 0.300 869 I C 1.275 177.347 176.117 -0.074 0.000 1.159 869 I CA 0.373 61.583 61.300 -0.151 0.000 1.379 869 I CB 0.579 38.459 38.000 -0.199 0.000 1.460 869 I HN 0.212 nan 8.210 nan 0.000 0.601 870 S N 4.249 119.919 115.700 -0.051 0.000 2.576 870 S HA 0.045 4.515 4.470 -0.000 0.000 0.272 870 S C 1.401 176.002 174.600 0.001 0.000 1.352 870 S CA -0.322 57.870 58.200 -0.012 0.000 1.021 870 S CB 0.770 63.974 63.200 0.007 0.000 0.887 870 S HN 0.578 nan 8.310 nan 0.000 0.542 871 E N 2.543 122.759 120.200 0.027 0.000 2.285 871 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 871 E C 1.493 178.206 176.600 0.187 0.000 0.997 871 E CA 0.923 57.362 56.400 0.065 0.000 0.845 871 E CB -0.446 29.290 29.700 0.059 0.000 0.782 871 E HN 0.790 nan 8.360 nan 0.000 0.491 872 G N 0.944 109.807 108.800 0.104 0.000 3.575 872 G HA2 0.175 4.135 3.960 -0.000 0.000 0.273 872 G HA3 0.175 4.135 3.960 -0.000 0.000 0.273 872 G C 0.189 175.046 174.900 -0.071 0.000 1.053 872 G CA -0.410 44.717 45.100 0.044 0.000 0.803 872 G HN 0.079 nan 8.290 nan 0.000 0.528 873 L N 1.558 122.784 121.223 0.005 0.000 2.360 873 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 873 L C -0.633 176.177 176.870 -0.099 0.000 1.121 873 L CA -0.088 54.699 54.840 -0.088 0.000 0.845 873 L CB 1.314 43.359 42.059 -0.023 0.000 1.143 873 L HN -0.128 nan 8.230 nan 0.000 0.452 874 V N 6.178 125.828 119.914 -0.440 0.000 2.656 874 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 874 V C -0.221 175.738 176.094 -0.225 0.000 1.051 874 V CA -0.743 61.319 62.300 -0.397 0.000 0.893 874 V CB 1.815 33.128 31.823 -0.851 0.000 0.999 874 V HN 0.796 nan 8.190 nan 0.000 0.426 875 R N 4.152 124.664 120.500 0.019 0.000 2.445 875 R HA 0.754 5.094 4.340 -0.000 0.000 0.308 875 R C -1.700 174.718 176.300 0.196 0.000 0.961 875 R CA -0.612 55.567 56.100 0.132 0.000 0.862 875 R CB 1.342 31.731 30.300 0.148 0.000 1.144 875 R HN 0.681 nan 8.270 nan 0.000 0.447 876 L N 2.073 123.447 121.223 0.251 0.000 2.346 876 L HA 0.392 4.732 4.340 -0.000 0.000 0.276 876 L C -0.076 176.954 176.870 0.266 0.000 1.006 876 L CA -0.732 54.291 54.840 0.306 0.000 0.817 876 L CB 2.100 44.356 42.059 0.328 0.000 1.272 876 L HN 0.519 nan 8.230 nan 0.000 0.421 877 S N 2.373 118.223 115.700 0.251 0.000 2.488 877 S HA 0.407 4.877 4.470 -0.000 0.000 0.310 877 S C -0.352 174.342 174.600 0.157 0.000 1.093 877 S CA -0.579 57.682 58.200 0.103 0.000 1.129 877 S CB 0.461 63.640 63.200 -0.035 0.000 0.989 877 S HN 0.313 nan 8.310 nan 0.000 0.479 878 V N 5.793 125.822 119.914 0.192 0.000 2.479 878 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 878 V C 1.483 177.696 176.094 0.198 0.000 1.031 878 V CA 0.241 62.652 62.300 0.186 0.000 1.038 878 V CB 0.408 32.343 31.823 0.187 0.000 0.981 878 V HN 0.891 nan 8.190 nan 0.000 0.478 879 G N 3.768 112.592 108.800 0.039 0.000 2.510 879 G HA2 0.433 4.393 3.960 -0.000 0.000 0.280 879 G HA3 0.433 4.393 3.960 -0.000 0.000 0.280 879 G C 0.479 175.371 174.900 -0.014 0.000 1.386 879 G CA -0.790 44.361 45.100 0.085 0.000 1.047 879 G HN 0.663 nan 8.290 nan 0.000 0.527 880 L N -0.264 120.880 121.223 -0.130 0.000 2.611 880 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 880 L C 0.717 177.508 176.870 -0.131 0.000 1.137 880 L CA -0.055 54.666 54.840 -0.199 0.000 0.901 880 L CB -0.334 41.573 42.059 -0.253 0.000 1.098 880 L HN 0.362 nan 8.230 nan 0.000 0.456 881 E N 0.373 120.499 120.200 -0.123 0.000 2.435 881 E HA -0.051 4.299 4.350 -0.000 0.000 0.256 881 E C 0.211 176.760 176.600 -0.086 0.000 1.245 881 E CA -0.024 56.311 56.400 -0.108 0.000 0.989 881 E CB 0.326 29.947 29.700 -0.132 0.000 0.983 881 E HN -0.007 nan 8.360 nan 0.000 0.480 882 D N 0.872 121.229 120.400 -0.072 0.000 2.401 882 D HA -0.076 4.564 4.640 -0.000 0.000 0.254 882 D C 0.956 177.222 176.300 -0.057 0.000 1.192 882 D CA -0.076 53.890 54.000 -0.057 0.000 0.885 882 D CB 0.597 41.368 40.800 -0.049 0.000 1.147 882 D HN 0.336 nan 8.370 nan 0.000 0.478 883 I N 4.464 125.003 120.570 -0.051 0.000 2.248 883 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 883 I C 1.417 177.495 176.117 -0.065 0.000 1.107 883 I CA 1.566 62.835 61.300 -0.051 0.000 1.373 883 I CB -0.067 37.907 38.000 -0.043 0.000 1.055 883 I HN 0.382 nan 8.210 nan 0.000 0.418 884 D N 0.617 120.980 120.400 -0.060 0.000 2.178 884 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 884 D C 1.807 178.066 176.300 -0.068 0.000 0.980 884 D CA 1.331 55.291 54.000 -0.068 0.000 0.842 884 D CB -0.294 40.476 40.800 -0.050 0.000 0.948 884 D HN 0.451 nan 8.370 nan 0.000 0.472 885 D N -0.137 120.230 120.400 -0.054 0.000 2.123 885 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 885 D C 2.367 178.650 176.300 -0.028 0.000 0.976 885 D CA 0.313 54.287 54.000 -0.044 0.000 0.831 885 D CB -0.123 40.650 40.800 -0.045 0.000 0.974 885 D HN 0.249 nan 8.370 nan 0.000 0.469 886 L N 0.214 121.424 121.223 -0.022 0.000 2.093 886 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 886 L C 2.333 179.226 176.870 0.038 0.000 1.085 886 L CA 0.326 55.208 54.840 0.070 0.000 0.755 886 L CB -0.287 41.810 42.059 0.064 0.000 0.904 886 L HN 0.053 nan 8.230 nan 0.000 0.435 887 L N 0.383 121.537 121.223 -0.115 0.000 1.994 887 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 887 L C 2.841 179.542 176.870 -0.282 0.000 1.071 887 L CA 2.180 56.816 54.840 -0.339 0.000 0.745 887 L CB -1.401 40.415 42.059 -0.405 0.000 0.892 887 L HN 0.195 nan 8.230 nan 0.000 0.431 888 A N -0.934 121.794 122.820 -0.154 0.000 1.940 888 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 888 A C 2.140 179.697 177.584 -0.044 0.000 1.176 888 A CA 2.053 54.037 52.037 -0.088 0.000 0.631 888 A CB -0.780 18.187 19.000 -0.054 0.000 0.814 888 A HN 0.489 nan 8.150 nan 0.000 0.446 889 D N -0.594 119.800 120.400 -0.010 0.000 2.097 889 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 889 D C 1.878 178.162 176.300 -0.027 0.000 0.989 889 D CA 1.525 55.535 54.000 0.018 0.000 0.827 889 D CB -0.173 40.707 40.800 0.133 0.000 0.966 889 D HN 0.135 nan 8.370 nan 0.000 0.456 890 V N 0.284 120.191 119.914 -0.011 0.000 2.343 890 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 890 V C 2.482 178.670 176.094 0.157 0.000 1.051 890 V CA 1.912 64.233 62.300 0.034 0.000 1.036 890 V CB -0.629 31.212 31.823 0.030 0.000 0.654 890 V HN 0.261 nan 8.190 nan 0.000 0.451 891 Q N 0.456 120.308 119.800 0.086 0.000 2.050 891 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 891 Q C 2.325 178.407 176.000 0.136 0.000 0.980 891 Q CA 2.334 58.259 55.803 0.202 0.000 0.840 891 Q CB -0.571 28.228 28.738 0.102 0.000 0.898 891 Q HN 0.677 nan 8.270 nan 0.000 0.424 892 Q N -0.358 119.475 119.800 0.055 0.000 2.079 892 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 892 Q C 1.870 177.882 176.000 0.021 0.000 0.974 892 Q CA 1.843 57.664 55.803 0.029 0.000 0.840 892 Q CB -0.424 28.312 28.738 -0.003 0.000 0.898 892 Q HN 0.459 nan 8.270 nan 0.000 0.430 893 A N 1.092 123.890 122.820 -0.037 0.000 1.933 893 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 893 A C 2.114 179.809 177.584 0.185 0.000 1.175 893 A CA 1.235 53.188 52.037 -0.141 0.000 0.628 893 A CB -0.633 17.934 19.000 -0.721 0.000 0.814 893 A HN 0.404 nan 8.150 nan 0.000 0.444 894 L N -0.442 120.983 121.223 0.337 0.000 2.042 894 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 894 L C 2.269 179.249 176.870 0.184 0.000 1.076 894 L CA 2.176 57.219 54.840 0.338 0.000 0.749 894 L CB -0.722 41.477 42.059 0.234 0.000 0.893 894 L HN 0.278 nan 8.230 nan 0.000 0.432 895 K N -1.076 119.401 120.400 0.129 0.000 2.148 895 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 895 K C 1.997 178.639 176.600 0.070 0.000 1.050 895 K CA 1.179 57.514 56.287 0.081 0.000 0.942 895 K CB -0.348 32.190 32.500 0.063 0.000 0.724 895 K HN 0.347 nan 8.250 nan 0.000 0.446 896 A N 0.267 123.131 122.820 0.073 0.000 2.067 896 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 896 A C 1.924 179.553 177.584 0.075 0.000 1.156 896 A CA 1.365 53.434 52.037 0.054 0.000 0.683 896 A CB -0.546 18.468 19.000 0.024 0.000 0.808 896 A HN 0.346 nan 8.150 nan 0.000 0.455 897 S N 0.121 115.896 115.700 0.125 0.000 2.507 897 S HA 0.326 4.796 4.470 -0.000 0.000 0.235 897 S C 1.157 175.802 174.600 0.074 0.000 0.988 897 S CA 0.523 58.801 58.200 0.130 0.000 0.944 897 S CB -0.757 62.563 63.200 0.200 0.000 0.762 897 S HN 0.841 nan 8.310 nan 0.000 0.526 898 A N 0.000 122.856 122.820 0.060 0.000 2.254 898 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 898 A CA 0.000 52.061 52.037 0.040 0.000 0.836 898 A CB 0.000 19.020 19.000 0.033 0.000 0.831 898 A HN 0.000 nan 8.150 nan 0.000 0.486