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 3b9p_1_A DATA FIRST_RESID 464 DATA SEQUENCE KLVQLILDEI VEGGAKVEWT DIAGQDVAKQ ALQEMVILPS VRPELFTGLR DATA SEQUENCE APAKGLLLFG PPGNGKTLLA RAVATECSAT FLNISAASLT SKYVGDGEKL DATA SEQUENCE VRALFAVARH MQPSIIFIDE VDSLLSERXX XXXEASRRLK TEFLVEFDGL DATA SEQUENCE PXXXXXXRIV VLAATNRPQE LDEAALRRFT KRVYVSLPDE QTRELLLNRL DATA SEQUENCE LQKQGSPLDT EALRRLAKIT DGYSGSDLTA LAKDAALEPI RELNXXXXXX DATA SEQUENCE XXISAMRAIT EQDFHSSLKR IRRSVAPQSL NSYEKWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 464 K HA 0.000 nan 4.320 nan 0.000 0.191 464 K C 0.000 176.613 176.600 0.022 0.000 0.988 464 K CA 0.000 56.302 56.287 0.025 0.000 0.838 464 K CB 0.000 32.512 32.500 0.020 0.000 1.064 465 L N 1.613 122.849 121.223 0.020 0.000 2.509 465 L HA 0.433 4.773 4.340 0.000 0.000 0.222 465 L C 2.612 179.494 176.870 0.021 0.000 1.123 465 L CA 1.578 56.429 54.840 0.018 0.000 0.856 465 L CB -0.664 41.404 42.059 0.015 0.000 0.985 465 L HN 0.423 nan 8.230 nan 0.000 0.456 466 V N -0.077 119.852 119.914 0.026 0.000 2.323 466 V HA -0.267 3.853 4.120 0.000 0.000 0.244 466 V C 3.302 179.415 176.094 0.032 0.000 1.041 466 V CA 2.252 64.570 62.300 0.029 0.000 1.025 466 V CB -1.171 30.674 31.823 0.036 0.000 0.656 466 V HN 0.795 nan 8.190 nan 0.000 0.451 467 Q N 0.214 120.036 119.800 0.036 0.000 2.077 467 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 467 Q C 2.373 178.390 176.000 0.027 0.000 0.989 467 Q CA 3.336 59.162 55.803 0.039 0.000 0.853 467 Q CB -1.694 27.068 28.738 0.041 0.000 0.907 467 Q HN 0.849 nan 8.270 nan 0.000 0.418 468 L N -0.206 121.030 121.223 0.021 0.000 2.187 468 L HA 0.148 4.488 4.340 0.000 0.000 0.213 468 L C 2.684 179.564 176.870 0.016 0.000 1.100 468 L CA 2.334 57.183 54.840 0.016 0.000 0.765 468 L CB -1.017 41.050 42.059 0.013 0.000 0.904 468 L HN 0.723 nan 8.230 nan 0.000 0.437 469 I N -1.639 118.942 120.570 0.018 0.000 2.585 469 I HA -0.083 4.087 4.170 0.000 0.000 0.254 469 I C 2.381 178.508 176.117 0.016 0.000 1.129 469 I CA 0.903 62.212 61.300 0.016 0.000 1.455 469 I CB 0.286 38.295 38.000 0.016 0.000 1.111 469 I HN 0.420 nan 8.210 nan 0.000 0.433 470 L N 1.183 122.417 121.223 0.020 0.000 2.079 470 L HA -0.225 4.115 4.340 0.000 0.000 0.210 470 L C 1.616 178.495 176.870 0.015 0.000 1.081 470 L CA 1.906 56.756 54.840 0.017 0.000 0.752 470 L CB -1.005 41.069 42.059 0.025 0.000 0.896 470 L HN 0.224 nan 8.230 nan 0.000 0.433 471 D N 0.296 120.707 120.400 0.019 0.000 2.368 471 D HA -0.076 4.564 4.640 0.000 0.000 0.250 471 D C 0.602 176.915 176.300 0.020 0.000 1.142 471 D CA 0.443 54.455 54.000 0.019 0.000 0.925 471 D CB 0.162 40.972 40.800 0.017 0.000 0.896 471 D HN 0.543 nan 8.370 nan 0.000 0.525 472 E N -0.528 119.683 120.200 0.019 0.000 2.759 472 E HA 0.179 4.530 4.350 0.000 0.000 0.220 472 E C 1.507 178.120 176.600 0.021 0.000 0.974 472 E CA -0.124 56.289 56.400 0.021 0.000 1.148 472 E CB 0.968 30.679 29.700 0.018 0.000 1.059 472 E HN 0.311 nan 8.360 nan 0.000 0.493 473 I N 0.203 120.782 120.570 0.014 0.000 4.312 473 I HA 0.088 4.258 4.170 0.000 0.000 0.324 473 I C 0.397 176.514 176.117 0.001 0.000 1.298 473 I CA 0.203 61.504 61.300 0.000 0.000 1.231 473 I CB 1.149 39.137 38.000 -0.020 0.000 1.152 473 I HN -0.196 nan 8.210 nan 0.000 0.421 474 V N 2.815 122.738 119.914 0.016 0.000 2.488 474 V HA 0.098 4.219 4.120 0.000 0.000 0.277 474 V C 0.107 176.246 176.094 0.076 0.000 1.046 474 V CA -0.120 62.202 62.300 0.037 0.000 0.986 474 V CB 0.859 32.704 31.823 0.036 0.000 0.989 474 V HN 0.211 nan 8.190 nan 0.000 0.475 475 E N 2.892 123.177 120.200 0.141 0.000 2.204 475 E HA 0.645 4.995 4.350 0.000 0.000 0.276 475 E C 0.446 177.110 176.600 0.107 0.000 0.974 475 E CA -0.244 56.241 56.400 0.142 0.000 0.815 475 E CB 1.873 31.705 29.700 0.220 0.000 1.119 475 E HN 0.848 nan 8.360 nan 0.000 0.393 476 G N 1.872 110.710 108.800 0.063 0.000 5.302 476 G HA2 0.220 4.180 3.960 0.000 0.000 0.223 476 G HA3 0.220 4.180 3.960 0.000 0.000 0.223 476 G C 0.386 175.299 174.900 0.022 0.000 0.832 476 G CA 0.017 45.142 45.100 0.041 0.000 0.714 476 G HN 0.613 nan 8.290 nan 0.000 0.444 477 G N 1.140 109.950 108.800 0.016 0.000 2.781 477 G HA2 0.424 4.385 3.960 0.000 0.000 0.157 477 G HA3 0.424 4.385 3.960 0.000 0.000 0.157 477 G C 0.682 175.580 174.900 -0.004 0.000 1.823 477 G CA 0.615 45.718 45.100 0.005 0.000 0.932 477 G HN 1.035 nan 8.290 nan 0.000 0.398 478 A N -0.368 122.444 122.820 -0.014 0.000 2.256 478 A HA 0.683 5.003 4.320 0.000 0.000 0.317 478 A C 0.516 178.082 177.584 -0.030 0.000 1.318 478 A CA 0.342 52.368 52.037 -0.017 0.000 0.894 478 A CB -0.175 18.815 19.000 -0.018 0.000 1.165 478 A HN 1.215 nan 8.150 nan 0.000 0.525 479 K N 1.380 121.763 120.400 -0.028 0.000 2.569 479 K HA 0.328 4.648 4.320 0.000 0.000 0.280 479 K C -0.029 176.539 176.600 -0.053 0.000 0.984 479 K CA 0.553 56.815 56.287 -0.042 0.000 1.064 479 K CB -0.337 32.148 32.500 -0.026 0.000 0.866 479 K HN 0.983 nan 8.250 nan 0.000 0.492 480 V N 2.221 122.085 119.914 -0.083 0.000 2.432 480 V HA 0.550 4.670 4.120 0.000 0.000 0.275 480 V C 0.972 177.041 176.094 -0.040 0.000 1.043 480 V CA -0.141 62.109 62.300 -0.083 0.000 0.925 480 V CB 0.772 32.511 31.823 -0.140 0.000 0.985 480 V HN 1.096 nan 8.190 nan 0.000 0.466 481 E N 4.043 124.234 120.200 -0.014 0.000 2.314 481 E HA 0.127 4.478 4.350 0.000 0.000 0.262 481 E C 0.643 177.300 176.600 0.095 0.000 1.093 481 E CA -0.461 55.968 56.400 0.047 0.000 0.908 481 E CB 0.661 30.382 29.700 0.036 0.000 1.091 481 E HN 0.886 nan 8.360 nan 0.000 0.425 482 W N 1.066 122.324 121.300 -0.070 0.000 2.392 482 W HA -0.185 4.476 4.660 0.000 0.000 0.279 482 W C 1.824 178.307 176.519 -0.060 0.000 1.225 482 W CA 2.390 59.694 57.345 -0.068 0.000 1.233 482 W CB 0.108 29.535 29.460 -0.055 0.000 1.122 482 W HN 0.776 nan 8.180 nan 0.000 0.561 483 T N -3.143 111.453 114.554 0.070 0.000 3.100 483 T HA -0.058 4.292 4.350 0.000 0.000 0.253 483 T C 0.823 175.478 174.700 -0.076 0.000 1.118 483 T CA 0.764 62.854 62.100 -0.016 0.000 1.058 483 T CB -0.306 68.578 68.868 0.027 0.000 0.953 483 T HN -0.180 nan 8.240 nan 0.000 0.515 484 D N 1.127 121.475 120.400 -0.086 0.000 2.363 484 D HA 0.206 4.846 4.640 0.000 0.000 0.226 484 D C 0.187 176.395 176.300 -0.152 0.000 1.020 484 D CA 0.292 54.232 54.000 -0.100 0.000 0.892 484 D CB -0.018 40.730 40.800 -0.086 0.000 0.900 484 D HN 0.541 nan 8.370 nan 0.000 0.531 485 I N 0.708 121.146 120.570 -0.221 0.000 2.388 485 I HA 0.213 4.383 4.170 0.000 0.000 0.281 485 I C 1.459 177.438 176.117 -0.230 0.000 1.046 485 I CA -0.702 60.438 61.300 -0.266 0.000 1.187 485 I CB 1.486 39.234 38.000 -0.419 0.000 1.351 485 I HN -0.187 nan 8.210 nan 0.000 0.472 486 A N 5.263 127.984 122.820 -0.165 0.000 1.865 486 A HA -0.227 4.093 4.320 0.000 0.000 0.244 486 A C 1.313 178.816 177.584 -0.136 0.000 1.984 486 A CA 2.191 54.150 52.037 -0.130 0.000 0.785 486 A CB -0.847 18.086 19.000 -0.111 0.000 0.849 486 A HN 1.008 nan 8.150 nan 0.000 0.501 487 G N -2.536 106.169 108.800 -0.158 0.000 2.802 487 G HA2 0.459 4.419 3.960 0.000 0.000 0.273 487 G HA3 0.459 4.419 3.960 0.000 0.000 0.273 487 G C -0.733 174.078 174.900 -0.148 0.000 3.313 487 G CA 0.013 45.026 45.100 -0.144 0.000 0.606 487 G HN 0.362 nan 8.290 nan 0.000 0.377 488 Q N 1.280 120.968 119.800 -0.187 0.000 2.773 488 Q HA 0.245 4.586 4.340 0.000 0.000 0.373 488 Q C 0.686 176.604 176.000 -0.137 0.000 0.940 488 Q CA -0.442 55.255 55.803 -0.177 0.000 1.015 488 Q CB 0.667 29.268 28.738 -0.228 0.000 1.349 488 Q HN 0.631 nan 8.270 nan 0.000 0.413 489 D N -0.502 119.846 120.400 -0.087 0.000 2.127 489 D HA -0.246 4.394 4.640 0.000 0.000 0.190 489 D C 1.533 177.835 176.300 0.003 0.000 1.000 489 D CA 1.737 55.719 54.000 -0.030 0.000 0.839 489 D CB 0.186 40.978 40.800 -0.013 0.000 0.955 489 D HN 0.239 nan 8.370 nan 0.000 0.446 490 V N 0.551 120.462 119.914 -0.004 0.000 2.594 490 V HA -0.198 3.922 4.120 0.000 0.000 0.253 490 V C 2.251 178.358 176.094 0.022 0.000 1.069 490 V CA 1.697 64.010 62.300 0.022 0.000 1.082 490 V CB -0.876 30.963 31.823 0.027 0.000 0.680 490 V HN 0.277 nan 8.190 nan 0.000 0.469 491 A N -0.204 122.601 122.820 -0.025 0.000 1.930 491 A HA -0.074 4.246 4.320 0.000 0.000 0.215 491 A C 2.331 179.935 177.584 0.033 0.000 1.176 491 A CA 1.092 53.111 52.037 -0.031 0.000 0.632 491 A CB -0.250 18.675 19.000 -0.126 0.000 0.819 491 A HN 0.477 nan 8.150 nan 0.000 0.445 492 K N -0.429 119.987 120.400 0.025 0.000 2.025 492 K HA -0.167 4.153 4.320 0.000 0.000 0.207 492 K C 2.265 179.082 176.600 0.362 0.000 1.049 492 K CA 1.438 57.854 56.287 0.215 0.000 0.933 492 K CB -0.237 32.300 32.500 0.062 0.000 0.714 492 K HN 0.609 nan 8.250 nan 0.000 0.438 493 Q N 0.551 120.471 119.800 0.201 0.000 2.170 493 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 493 Q C 2.020 178.096 176.000 0.127 0.000 0.976 493 Q CA 1.229 57.126 55.803 0.157 0.000 0.858 493 Q CB -0.017 28.784 28.738 0.105 0.000 0.907 493 Q HN 0.321 nan 8.270 nan 0.000 0.433 494 A N 0.676 123.567 122.820 0.118 0.000 1.877 494 A HA -0.162 4.158 4.320 0.000 0.000 0.216 494 A C 2.009 179.658 177.584 0.109 0.000 1.186 494 A CA 1.117 53.216 52.037 0.104 0.000 0.620 494 A CB -0.717 18.340 19.000 0.096 0.000 0.822 494 A HN 0.409 nan 8.150 nan 0.000 0.443 495 L N -1.123 120.191 121.223 0.152 0.000 2.131 495 L HA -0.223 4.117 4.340 0.000 0.000 0.210 495 L C 2.824 179.733 176.870 0.064 0.000 1.092 495 L CA 1.592 56.525 54.840 0.155 0.000 0.759 495 L CB -0.406 41.826 42.059 0.288 0.000 0.903 495 L HN 0.441 nan 8.230 nan 0.000 0.435 496 Q N 0.395 120.228 119.800 0.055 0.000 2.079 496 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 496 Q C 2.361 178.317 176.000 -0.073 0.000 0.974 496 Q CA 2.348 58.088 55.803 -0.105 0.000 0.840 496 Q CB -0.129 28.561 28.738 -0.080 0.000 0.898 496 Q HN 0.527 nan 8.270 nan 0.000 0.430 497 E N -0.192 120.009 120.200 0.002 0.000 2.072 497 E HA -0.114 4.237 4.350 0.000 0.000 0.190 497 E C 1.785 178.373 176.600 -0.020 0.000 0.982 497 E CA 1.636 58.050 56.400 0.023 0.000 0.803 497 E CB -0.592 29.151 29.700 0.072 0.000 0.755 497 E HN 0.557 nan 8.360 nan 0.000 0.453 498 M N -0.468 119.130 119.600 -0.003 0.000 2.325 498 M HA 0.047 4.527 4.480 0.000 0.000 0.265 498 M C 2.303 178.563 176.300 -0.067 0.000 1.094 498 M CA 1.089 56.384 55.300 -0.009 0.000 1.161 498 M CB 0.579 33.214 32.600 0.058 0.000 1.358 498 M HN 0.279 nan 8.290 nan 0.000 0.446 499 V N -0.554 119.327 119.914 -0.056 0.000 2.806 499 V HA 0.031 4.151 4.120 0.000 0.000 0.239 499 V C 2.012 178.029 176.094 -0.130 0.000 1.113 499 V CA 0.541 62.804 62.300 -0.061 0.000 1.137 499 V CB -0.242 31.593 31.823 0.019 0.000 0.865 499 V HN 0.297 nan 8.190 nan 0.000 0.482 500 I N 0.260 120.737 120.570 -0.155 0.000 2.094 500 I HA -0.205 3.965 4.170 0.000 0.000 0.234 500 I C 2.452 178.429 176.117 -0.232 0.000 1.063 500 I CA 1.726 62.903 61.300 -0.205 0.000 1.328 500 I CB -0.465 37.351 38.000 -0.305 0.000 1.058 500 I HN 0.183 nan 8.210 nan 0.000 0.400 501 L N 0.512 121.583 121.223 -0.254 0.000 1.997 501 L HA -0.205 4.135 4.340 0.000 0.000 0.216 501 L C -0.229 176.378 176.870 -0.439 0.000 1.074 501 L CA 1.987 56.680 54.840 -0.245 0.000 0.763 501 L CB -2.012 39.965 42.059 -0.138 0.000 0.890 501 L HN 0.184 nan 8.230 nan 0.000 0.434 502 P HA -0.170 nan 4.420 nan 0.000 0.217 502 P C 1.825 178.936 177.300 -0.315 0.000 1.148 502 P CA 1.558 64.061 63.100 -0.995 0.000 0.828 502 P CB 0.110 31.280 31.700 -0.883 0.000 0.783 503 S N -1.423 114.144 115.700 -0.222 0.000 2.356 503 S HA -0.062 4.409 4.470 0.000 0.000 0.219 503 S C 1.893 176.452 174.600 -0.069 0.000 1.036 503 S CA 0.790 58.929 58.200 -0.101 0.000 0.965 503 S CB -1.046 62.107 63.200 -0.079 0.000 0.864 503 S HN -0.174 nan 8.310 nan 0.000 0.471 504 V N 1.931 121.791 119.914 -0.090 0.000 2.252 504 V HA -0.071 4.049 4.120 0.000 0.000 0.249 504 V C 1.136 177.222 176.094 -0.013 0.000 1.056 504 V CA 1.638 63.904 62.300 -0.057 0.000 1.022 504 V CB -0.584 31.192 31.823 -0.078 0.000 0.641 504 V HN 0.386 nan 8.190 nan 0.000 0.445 505 R N -0.391 120.119 120.500 0.017 0.000 2.494 505 R HA 0.258 4.598 4.340 0.000 0.000 0.284 505 R C -2.158 174.245 176.300 0.172 0.000 1.525 505 R CA -1.469 54.683 56.100 0.086 0.000 1.460 505 R CB 1.370 31.736 30.300 0.111 0.000 1.134 505 R HN 0.314 nan 8.270 nan 0.000 0.592 506 P HA -0.150 nan 4.420 nan 0.000 0.217 506 P C 0.350 177.742 177.300 0.153 0.000 1.150 506 P CA 1.091 64.276 63.100 0.142 0.000 0.832 506 P CB 0.417 32.161 31.700 0.072 0.000 0.787 507 E N -0.320 119.940 120.200 0.100 0.000 2.267 507 E HA -0.118 4.233 4.350 0.000 0.000 0.197 507 E C 1.568 178.194 176.600 0.043 0.000 0.998 507 E CA 0.865 57.301 56.400 0.061 0.000 0.830 507 E CB -1.017 28.705 29.700 0.037 0.000 0.751 507 E HN 0.306 nan 8.360 nan 0.000 0.491 508 L N -0.860 120.409 121.223 0.076 0.000 2.592 508 L HA 0.200 4.541 4.340 0.000 0.000 0.227 508 L C 0.101 176.782 176.870 -0.316 0.000 1.127 508 L CA 0.086 54.874 54.840 -0.087 0.000 0.884 508 L CB 0.143 42.151 42.059 -0.084 0.000 1.065 508 L HN 0.049 nan 8.230 nan 0.000 0.457 509 F N 0.645 120.599 119.950 0.005 0.000 2.542 509 F HA 0.229 4.756 4.527 0.000 0.000 0.323 509 F C 0.625 176.431 175.800 0.010 0.000 1.411 509 F CA -0.725 57.280 58.000 0.010 0.000 1.124 509 F CB 0.789 39.796 39.000 0.012 0.000 1.331 509 F HN -0.155 nan 8.300 nan 0.000 0.560 510 T N -2.677 111.923 114.554 0.077 0.000 2.930 510 T HA 0.851 5.201 4.350 0.000 0.000 0.290 510 T C 0.606 175.324 174.700 0.029 0.000 1.052 510 T CA -0.192 61.944 62.100 0.060 0.000 1.017 510 T CB 1.948 70.839 68.868 0.037 0.000 1.137 510 T HN 0.722 nan 8.240 nan 0.000 0.511 511 G N 1.011 109.829 108.800 0.030 0.000 2.536 511 G HA2 -0.258 3.702 3.960 0.000 0.000 0.277 511 G HA3 -0.258 3.702 3.960 0.000 0.000 0.277 511 G C 0.701 175.616 174.900 0.024 0.000 1.155 511 G CA 0.126 45.237 45.100 0.018 0.000 0.960 511 G HN 0.993 nan 8.290 nan 0.000 0.544 512 L N 2.094 123.325 121.223 0.013 0.000 2.622 512 L HA 0.175 4.515 4.340 0.000 0.000 0.233 512 L C 2.031 178.922 176.870 0.035 0.000 1.156 512 L CA 1.419 56.270 54.840 0.019 0.000 0.866 512 L CB -0.388 41.674 42.059 0.006 0.000 0.980 512 L HN 0.598 nan 8.230 nan 0.000 0.448 513 R N -0.546 119.982 120.500 0.047 0.000 2.734 513 R HA 0.496 4.836 4.340 0.000 0.000 0.395 513 R C -0.070 176.349 176.300 0.198 0.000 1.096 513 R CA -0.319 55.843 56.100 0.102 0.000 1.071 513 R CB 0.152 30.464 30.300 0.019 0.000 1.348 513 R HN -0.048 nan 8.270 nan 0.000 0.600 514 A N 2.748 125.651 122.820 0.138 0.000 2.425 514 A HA 0.414 4.735 4.320 0.000 0.000 0.249 514 A C -1.699 175.970 177.584 0.142 0.000 1.084 514 A CA -1.121 50.999 52.037 0.137 0.000 0.781 514 A CB 0.040 19.089 19.000 0.082 0.000 1.019 514 A HN 0.385 nan 8.150 nan 0.000 0.490 515 P HA 0.419 nan 4.420 nan 0.000 0.276 515 P C -0.134 177.216 177.300 0.083 0.000 1.252 515 P CA -0.126 63.020 63.100 0.077 0.000 0.802 515 P CB 0.923 32.618 31.700 -0.008 0.000 1.035 516 A N 0.856 123.735 122.820 0.099 0.000 2.406 516 A HA 0.452 4.772 4.320 0.000 0.000 0.243 516 A C 1.311 178.988 177.584 0.154 0.000 1.082 516 A CA 0.320 52.440 52.037 0.137 0.000 0.786 516 A CB -0.363 18.736 19.000 0.165 0.000 1.029 516 A HN 0.651 nan 8.150 nan 0.000 0.495 517 K N 0.458 120.981 120.400 0.205 0.000 2.358 517 K HA 0.471 4.791 4.320 0.000 0.000 0.197 517 K C 0.562 177.445 176.600 0.472 0.000 1.025 517 K CA 0.761 57.183 56.287 0.225 0.000 1.104 517 K CB 0.144 32.663 32.500 0.031 0.000 0.855 517 K HN 1.924 nan 8.250 nan 0.000 0.531 518 G N 0.308 109.413 108.800 0.509 0.000 2.711 518 G HA2 0.524 4.484 3.960 0.000 0.000 0.288 518 G HA3 0.524 4.484 3.960 0.000 0.000 0.288 518 G C -1.592 173.570 174.900 0.437 0.000 1.451 518 G CA -0.341 45.119 45.100 0.599 0.000 1.186 518 G HN 0.267 nan 8.290 nan 0.000 0.560 519 L N 2.966 124.352 121.223 0.273 0.000 2.356 519 L HA 0.787 5.127 4.340 0.000 0.000 0.277 519 L C -1.044 175.803 176.870 -0.039 0.000 0.996 519 L CA -1.178 53.755 54.840 0.155 0.000 0.822 519 L CB 1.804 43.957 42.059 0.156 0.000 1.256 519 L HN 0.507 nan 8.230 nan 0.000 0.413 520 L N 5.784 126.968 121.223 -0.065 0.000 2.272 520 L HA 0.526 4.866 4.340 0.000 0.000 0.289 520 L C -1.247 175.688 176.870 0.109 0.000 1.032 520 L CA -0.031 54.702 54.840 -0.179 0.000 0.810 520 L CB 1.209 43.162 42.059 -0.177 0.000 1.205 520 L HN 0.560 nan 8.230 nan 0.000 0.422 521 L N 6.454 127.728 121.223 0.085 0.000 2.289 521 L HA 0.576 4.917 4.340 0.000 0.000 0.285 521 L C -0.607 176.370 176.870 0.179 0.000 1.049 521 L CA -0.508 54.401 54.840 0.116 0.000 0.804 521 L CB 1.035 43.151 42.059 0.094 0.000 1.195 521 L HN 0.706 nan 8.230 nan 0.000 0.428 522 F N 0.905 120.889 119.950 0.056 0.000 2.645 522 F HA 0.986 5.513 4.527 0.000 0.000 0.310 522 F C -0.103 175.722 175.800 0.042 0.000 1.102 522 F CA -0.562 57.464 58.000 0.043 0.000 0.952 522 F CB 1.848 40.877 39.000 0.048 0.000 1.326 522 F HN 0.607 nan 8.300 nan 0.000 0.456 523 G N 0.476 109.299 108.800 0.039 0.000 2.369 523 G HA2 0.363 4.323 3.960 0.000 0.000 0.293 523 G HA3 0.363 4.323 3.960 0.000 0.000 0.293 523 G C -3.572 170.941 174.900 -0.645 0.000 1.301 523 G CA -0.749 44.071 45.100 -0.468 0.000 0.913 523 G HN 0.576 nan 8.290 nan 0.000 0.540 524 P HA 0.293 nan 4.420 nan 0.000 0.269 524 P C -2.536 174.681 177.300 -0.139 0.000 1.215 524 P CA -0.748 62.182 63.100 -0.282 0.000 0.780 524 P CB 0.797 32.392 31.700 -0.176 0.000 0.898 525 P HA 0.097 nan 4.420 nan 0.000 0.276 525 P C 0.565 177.838 177.300 -0.045 0.000 1.252 525 P CA 0.356 63.438 63.100 -0.031 0.000 0.802 525 P CB 0.189 31.890 31.700 0.002 0.000 1.035 526 G N 1.339 110.116 108.800 -0.039 0.000 2.160 526 G HA2 -0.194 3.767 3.960 0.000 0.000 0.244 526 G HA3 -0.194 3.767 3.960 0.000 0.000 0.244 526 G C 0.311 175.176 174.900 -0.058 0.000 1.022 526 G CA -0.283 44.794 45.100 -0.039 0.000 0.741 526 G HN 0.640 nan 8.290 nan 0.000 0.508 527 N N 0.225 118.875 118.700 -0.083 0.000 2.351 527 N HA 0.355 5.095 4.740 0.000 0.000 0.254 527 N C 1.396 176.831 175.510 -0.126 0.000 1.241 527 N CA 0.620 53.602 53.050 -0.115 0.000 0.883 527 N CB 0.648 39.036 38.487 -0.165 0.000 1.202 527 N HN 1.367 nan 8.380 nan 0.000 0.512 528 G N 1.713 110.454 108.800 -0.098 0.000 2.225 528 G HA2 -0.346 3.615 3.960 0.000 0.000 0.267 528 G HA3 -0.346 3.615 3.960 0.000 0.000 0.267 528 G C 1.063 175.891 174.900 -0.120 0.000 1.024 528 G CA 0.450 45.484 45.100 -0.110 0.000 0.784 528 G HN 0.349 nan 8.290 nan 0.000 0.507 529 K N -1.006 119.347 120.400 -0.078 0.000 2.209 529 K HA -0.065 4.255 4.320 0.000 0.000 0.204 529 K C 2.517 179.088 176.600 -0.049 0.000 1.048 529 K CA 1.665 57.926 56.287 -0.044 0.000 0.940 529 K CB -0.104 32.417 32.500 0.035 0.000 0.729 529 K HN 0.424 nan 8.250 nan 0.000 0.451 530 T N 1.265 115.792 114.554 -0.046 0.000 2.937 530 T HA -0.034 4.316 4.350 0.000 0.000 0.260 530 T C 1.667 176.171 174.700 -0.327 0.000 1.051 530 T CA 0.434 62.409 62.100 -0.208 0.000 1.141 530 T CB -0.022 68.872 68.868 0.042 0.000 0.879 530 T HN 0.018 nan 8.240 nan 0.000 0.459 531 L N 1.277 122.367 121.223 -0.220 0.000 2.046 531 L HA 0.018 4.358 4.340 0.000 0.000 0.208 531 L C 2.155 178.849 176.870 -0.293 0.000 1.077 531 L CA 1.264 55.958 54.840 -0.243 0.000 0.747 531 L CB -0.672 41.278 42.059 -0.181 0.000 0.896 531 L HN 0.187 nan 8.230 nan 0.000 0.432 532 L N -0.350 120.712 121.223 -0.267 0.000 2.017 532 L HA -0.127 4.213 4.340 0.000 0.000 0.208 532 L C 2.450 179.181 176.870 -0.231 0.000 1.073 532 L CA 2.176 56.853 54.840 -0.272 0.000 0.745 532 L CB -1.205 40.712 42.059 -0.236 0.000 0.894 532 L HN 0.235 nan 8.230 nan 0.000 0.432 533 A N -0.823 121.821 122.820 -0.293 0.000 2.070 533 A HA -0.176 4.144 4.320 0.000 0.000 0.220 533 A C 2.443 179.776 177.584 -0.419 0.000 1.159 533 A CA 1.485 53.356 52.037 -0.275 0.000 0.656 533 A CB -0.517 18.143 19.000 -0.567 0.000 0.800 533 A HN 0.514 nan 8.150 nan 0.000 0.453 534 R N -0.794 119.285 120.500 -0.701 0.000 2.073 534 R HA 0.012 4.352 4.340 0.000 0.000 0.229 534 R C 2.496 178.532 176.300 -0.441 0.000 1.120 534 R CA 1.037 56.538 56.100 -0.998 0.000 0.967 534 R CB -0.345 29.462 30.300 -0.822 0.000 0.862 534 R HN 0.490 nan 8.270 nan 0.000 0.436 535 A N 0.573 123.259 122.820 -0.224 0.000 1.933 535 A HA -0.123 4.197 4.320 0.000 0.000 0.218 535 A C 2.261 179.967 177.584 0.204 0.000 1.175 535 A CA 1.332 53.384 52.037 0.024 0.000 0.628 535 A CB -0.511 18.511 19.000 0.037 0.000 0.814 535 A HN 0.125 nan 8.150 nan 0.000 0.444 536 V N -0.140 119.894 119.914 0.201 0.000 2.287 536 V HA -0.293 3.827 4.120 0.000 0.000 0.248 536 V C 3.051 179.181 176.094 0.060 0.000 1.053 536 V CA 2.051 64.474 62.300 0.203 0.000 1.027 536 V CB -1.235 30.693 31.823 0.174 0.000 0.646 536 V HN 0.623 nan 8.190 nan 0.000 0.447 537 A N 0.420 123.256 122.820 0.027 0.000 1.972 537 A HA -0.224 4.096 4.320 0.000 0.000 0.219 537 A C 2.460 180.053 177.584 0.015 0.000 1.169 537 A CA 2.473 54.544 52.037 0.057 0.000 0.635 537 A CB -0.798 18.283 19.000 0.136 0.000 0.810 537 A HN 0.668 nan 8.150 nan 0.000 0.446 538 T N -3.593 110.951 114.554 -0.017 0.000 3.014 538 T HA -0.002 4.348 4.350 0.000 0.000 0.263 538 T C 1.579 176.266 174.700 -0.022 0.000 1.078 538 T CA 1.073 63.165 62.100 -0.013 0.000 1.135 538 T CB -0.133 68.724 68.868 -0.019 0.000 0.895 538 T HN 0.313 nan 8.240 nan 0.000 0.480 539 E N 0.688 120.866 120.200 -0.037 0.000 2.110 539 E HA -0.032 4.318 4.350 0.000 0.000 0.193 539 E C 2.160 178.691 176.600 -0.115 0.000 0.988 539 E CA 0.921 57.245 56.400 -0.126 0.000 0.804 539 E CB -0.541 28.977 29.700 -0.303 0.000 0.745 539 E HN 0.613 nan 8.360 nan 0.000 0.458 540 C N 0.244 119.500 119.300 -0.073 0.000 2.562 540 C HA 0.131 4.592 4.460 0.000 0.000 0.266 540 C C 1.217 176.193 174.990 -0.023 0.000 1.382 540 C CA 0.072 59.059 59.018 -0.051 0.000 1.742 540 C CB -0.728 27.000 27.740 -0.020 0.000 1.812 540 C HN 0.260 nan 8.230 nan 0.000 0.559 541 S N 0.013 115.704 115.700 -0.014 0.000 3.635 541 S HA -0.148 4.322 4.470 0.000 0.000 0.328 541 S C 0.171 174.783 174.600 0.020 0.000 1.135 541 S CA 0.473 58.674 58.200 0.001 0.000 0.942 541 S CB -1.475 61.721 63.200 -0.006 0.000 0.930 541 S HN 0.916 nan 8.310 nan 0.000 0.512 542 A N 0.435 123.278 122.820 0.038 0.000 2.299 542 A HA 0.758 5.078 4.320 0.000 0.000 0.332 542 A C 0.437 178.076 177.584 0.092 0.000 1.131 542 A CA -0.395 51.678 52.037 0.060 0.000 0.844 542 A CB 0.656 19.697 19.000 0.069 0.000 1.251 542 A HN 0.285 nan 8.150 nan 0.000 0.486 543 T N 1.465 116.073 114.554 0.089 0.000 2.834 543 T HA 0.328 4.678 4.350 0.000 0.000 0.298 543 T C -0.665 174.126 174.700 0.152 0.000 0.966 543 T CA 0.727 62.889 62.100 0.103 0.000 1.141 543 T CB -0.355 68.552 68.868 0.066 0.000 0.905 543 T HN 0.364 nan 8.240 nan 0.000 0.535 544 F N 5.216 125.174 119.950 0.013 0.000 2.405 544 F HA 0.471 4.998 4.527 0.000 0.000 0.355 544 F C -0.771 175.045 175.800 0.026 0.000 1.121 544 F CA -1.412 56.597 58.000 0.015 0.000 1.112 544 F CB 0.528 39.523 39.000 -0.007 0.000 1.126 544 F HN 0.256 nan 8.300 nan 0.000 0.481 545 L N 6.313 127.241 121.223 -0.490 0.000 2.294 545 L HA 0.296 4.636 4.340 0.000 0.000 0.283 545 L C -0.525 176.037 176.870 -0.513 0.000 1.015 545 L CA -0.566 54.069 54.840 -0.342 0.000 0.831 545 L CB 1.166 43.093 42.059 -0.220 0.000 1.217 545 L HN 0.569 nan 8.230 nan 0.000 0.420 546 N N 4.126 122.628 118.700 -0.330 0.000 2.527 546 N HA 0.294 5.034 4.740 0.000 0.000 0.236 546 N C -1.062 174.422 175.510 -0.043 0.000 0.999 546 N CA -0.280 52.677 53.050 -0.155 0.000 0.935 546 N CB 0.911 39.454 38.487 0.094 0.000 1.132 546 N HN 0.509 nan 8.380 nan 0.000 0.511 547 I N 1.887 122.410 120.570 -0.078 0.000 2.378 547 I HA 0.334 4.504 4.170 0.000 0.000 0.291 547 I C -0.241 175.806 176.117 -0.117 0.000 0.992 547 I CA -0.375 60.871 61.300 -0.089 0.000 1.154 547 I CB 1.557 39.485 38.000 -0.119 0.000 1.315 547 I HN 0.296 nan 8.210 nan 0.000 0.448 548 S N 5.444 121.097 115.700 -0.079 0.000 2.475 548 S HA 0.581 5.051 4.470 0.000 0.000 0.281 548 S C 1.225 175.756 174.600 -0.114 0.000 1.198 548 S CA -0.044 58.101 58.200 -0.091 0.000 1.063 548 S CB 1.162 64.341 63.200 -0.036 0.000 0.972 548 S HN 0.829 nan 8.310 nan 0.000 0.486 549 A N 4.794 127.522 122.820 -0.153 0.000 2.070 549 A HA 0.084 4.404 4.320 0.000 0.000 0.220 549 A C 2.193 179.719 177.584 -0.096 0.000 1.159 549 A CA 1.737 53.684 52.037 -0.150 0.000 0.656 549 A CB -0.887 18.010 19.000 -0.172 0.000 0.800 549 A HN 1.074 nan 8.150 nan 0.000 0.453 550 A N 0.177 122.952 122.820 -0.074 0.000 1.929 550 A HA -0.010 4.311 4.320 0.000 0.000 0.216 550 A C 2.345 179.907 177.584 -0.038 0.000 1.176 550 A CA 1.855 53.863 52.037 -0.049 0.000 0.628 550 A CB -0.738 18.239 19.000 -0.038 0.000 0.816 550 A HN 0.997 nan 8.150 nan 0.000 0.444 551 S N -1.335 114.343 115.700 -0.037 0.000 2.603 551 S HA 0.130 4.600 4.470 0.000 0.000 0.220 551 S C 1.394 175.977 174.600 -0.029 0.000 0.967 551 S CA 0.832 59.016 58.200 -0.026 0.000 0.920 551 S CB -0.030 63.159 63.200 -0.019 0.000 0.773 551 S HN 0.283 nan 8.310 nan 0.000 0.529 552 L N 2.357 123.554 121.223 -0.043 0.000 2.316 552 L HA 0.269 4.609 4.340 0.000 0.000 0.207 552 L C 1.767 178.619 176.870 -0.031 0.000 1.070 552 L CA 1.532 56.346 54.840 -0.042 0.000 0.820 552 L CB -0.341 41.674 42.059 -0.073 0.000 0.992 552 L HN 0.502 nan 8.230 nan 0.000 0.466 553 T N -2.150 112.383 114.554 -0.036 0.000 3.327 553 T HA 0.350 4.700 4.350 0.000 0.000 0.241 553 T C 0.400 175.089 174.700 -0.017 0.000 0.907 553 T CA 0.168 62.253 62.100 -0.025 0.000 0.931 553 T CB -0.766 68.084 68.868 -0.029 0.000 1.112 553 T HN 0.354 nan 8.240 nan 0.000 0.589 554 S N -1.105 114.587 115.700 -0.014 0.000 2.900 554 S HA 0.768 5.239 4.470 0.000 0.000 0.320 554 S C -0.025 174.572 174.600 -0.005 0.000 1.130 554 S CA -0.929 57.266 58.200 -0.009 0.000 0.863 554 S CB 0.639 63.833 63.200 -0.011 0.000 1.295 554 S HN 0.523 nan 8.310 nan 0.000 0.596 555 K N -0.036 120.362 120.400 -0.003 0.000 2.166 555 K HA 0.533 4.854 4.320 0.000 0.000 0.273 555 K C 0.575 177.175 176.600 0.000 0.000 1.095 555 K CA 0.102 56.389 56.287 -0.001 0.000 0.985 555 K CB -2.063 30.437 32.500 -0.000 0.000 1.172 555 K HN 1.129 nan 8.250 nan 0.000 0.401 556 Y N -0.830 119.471 120.300 0.002 0.000 2.763 556 Y HA 0.392 4.942 4.550 0.000 0.000 0.230 556 Y C 1.673 177.577 175.900 0.007 0.000 1.030 556 Y CA 1.096 59.199 58.100 0.004 0.000 1.462 556 Y CB 0.433 38.895 38.460 0.003 0.000 1.299 556 Y HN 0.360 nan 8.280 nan 0.000 0.491 557 V N -0.734 119.185 119.914 0.009 0.000 3.432 557 V HA 0.409 4.529 4.120 0.000 0.000 0.290 557 V C 1.826 177.927 176.094 0.012 0.000 1.591 557 V CA 0.148 62.455 62.300 0.011 0.000 1.069 557 V CB 0.282 32.114 31.823 0.015 0.000 0.892 557 V HN 1.735 nan 8.190 nan 0.000 0.436 558 G N 1.130 109.936 108.800 0.011 0.000 2.322 558 G HA2 -0.383 3.578 3.960 0.000 0.000 0.264 558 G HA3 -0.383 3.578 3.960 0.000 0.000 0.264 558 G C 0.364 175.273 174.900 0.015 0.000 0.992 558 G CA 1.178 46.284 45.100 0.011 0.000 0.624 558 G HN 0.853 nan 8.290 nan 0.000 0.543 559 D N 1.146 121.557 120.400 0.018 0.000 2.994 559 D HA 0.598 5.238 4.640 0.000 0.000 0.240 559 D C 1.704 178.023 176.300 0.032 0.000 1.195 559 D CA 0.811 54.825 54.000 0.024 0.000 0.957 559 D CB -0.742 40.072 40.800 0.024 0.000 1.105 559 D HN 1.034 nan 8.370 nan 0.000 0.477 560 G N -0.600 108.218 108.800 0.032 0.000 2.499 560 G HA2 -0.021 3.939 3.960 0.000 0.000 0.221 560 G HA3 -0.021 3.939 3.960 0.000 0.000 0.221 560 G C 1.579 176.515 174.900 0.060 0.000 1.109 560 G CA 1.654 46.779 45.100 0.043 0.000 0.749 560 G HN 0.781 nan 8.290 nan 0.000 0.568 561 E N 0.569 120.798 120.200 0.048 0.000 2.001 561 E HA -0.105 4.245 4.350 0.000 0.000 0.195 561 E C 2.603 179.237 176.600 0.057 0.000 1.002 561 E CA 2.529 58.958 56.400 0.048 0.000 0.819 561 E CB -1.129 28.591 29.700 0.032 0.000 0.769 561 E HN 0.651 nan 8.360 nan 0.000 0.454 562 K N 0.043 120.472 120.400 0.048 0.000 2.147 562 K HA 0.154 4.474 4.320 0.000 0.000 0.205 562 K C 2.345 178.985 176.600 0.066 0.000 1.049 562 K CA 1.618 57.936 56.287 0.051 0.000 0.936 562 K CB -0.936 31.588 32.500 0.039 0.000 0.722 562 K HN 0.373 nan 8.250 nan 0.000 0.446 563 L N 0.446 121.708 121.223 0.066 0.000 2.005 563 L HA -0.056 4.284 4.340 0.000 0.000 0.207 563 L C 2.499 179.437 176.870 0.113 0.000 1.072 563 L CA 1.558 56.441 54.840 0.071 0.000 0.744 563 L CB -0.261 41.829 42.059 0.052 0.000 0.895 563 L HN 0.180 nan 8.230 nan 0.000 0.433 564 V N -0.106 119.896 119.914 0.147 0.000 2.343 564 V HA -0.279 3.841 4.120 0.000 0.000 0.247 564 V C 2.732 179.019 176.094 0.322 0.000 1.051 564 V CA 2.078 64.535 62.300 0.262 0.000 1.036 564 V CB -0.756 31.232 31.823 0.274 0.000 0.654 564 V HN 0.433 nan 8.190 nan 0.000 0.451 565 R N -0.025 120.588 120.500 0.189 0.000 2.075 565 R HA -0.038 4.302 4.340 0.000 0.000 0.232 565 R C 2.382 178.784 176.300 0.169 0.000 1.126 565 R CA 1.343 57.536 56.100 0.156 0.000 0.963 565 R CB -0.516 29.828 30.300 0.075 0.000 0.858 565 R HN 0.525 nan 8.270 nan 0.000 0.435 566 A N 0.877 123.776 122.820 0.132 0.000 2.067 566 A HA -0.118 4.202 4.320 0.000 0.000 0.219 566 A C 1.949 179.603 177.584 0.115 0.000 1.158 566 A CA 0.802 52.904 52.037 0.108 0.000 0.661 566 A CB -0.235 18.813 19.000 0.081 0.000 0.801 566 A HN 0.210 nan 8.150 nan 0.000 0.452 567 L N -1.657 119.653 121.223 0.145 0.000 2.007 567 L HA 0.074 4.415 4.340 0.000 0.000 0.205 567 L C 2.109 179.001 176.870 0.036 0.000 1.073 567 L CA 1.910 56.794 54.840 0.074 0.000 0.744 567 L CB -0.778 41.321 42.059 0.067 0.000 0.898 567 L HN 0.323 nan 8.230 nan 0.000 0.435 568 F N 0.054 120.042 119.950 0.064 0.000 2.216 568 F HA -0.134 4.393 4.527 0.000 0.000 0.300 568 F C 2.443 178.251 175.800 0.014 0.000 1.085 568 F CA 1.169 59.198 58.000 0.048 0.000 1.326 568 F CB -1.181 37.845 39.000 0.044 0.000 1.027 568 F HN 0.220 nan 8.300 nan 0.000 0.497 569 A N 0.167 123.095 122.820 0.180 0.000 1.841 569 A HA -0.187 4.133 4.320 0.000 0.000 0.216 569 A C 2.409 180.019 177.584 0.042 0.000 1.199 569 A CA 2.288 54.366 52.037 0.069 0.000 0.621 569 A CB -1.331 17.716 19.000 0.078 0.000 0.835 569 A HN 0.133 nan 8.150 nan 0.000 0.445 570 V N 0.008 119.983 119.914 0.101 0.000 2.324 570 V HA -0.309 3.811 4.120 0.000 0.000 0.250 570 V C 3.063 179.210 176.094 0.088 0.000 1.060 570 V CA 2.146 64.527 62.300 0.135 0.000 1.042 570 V CB -1.351 30.525 31.823 0.089 0.000 0.650 570 V HN 0.668 nan 8.190 nan 0.000 0.450 571 A N -0.206 122.628 122.820 0.025 0.000 1.908 571 A HA -0.271 4.049 4.320 0.000 0.000 0.218 571 A C 2.364 179.962 177.584 0.024 0.000 1.181 571 A CA 2.124 54.158 52.037 -0.007 0.000 0.627 571 A CB -0.491 18.451 19.000 -0.096 0.000 0.818 571 A HN 0.548 nan 8.150 nan 0.000 0.445 572 R N -1.656 118.853 120.500 0.015 0.000 2.070 572 R HA -0.108 4.232 4.340 0.000 0.000 0.232 572 R C 2.258 178.558 176.300 -0.001 0.000 1.138 572 R CA 1.377 57.468 56.100 -0.015 0.000 0.936 572 R CB -0.645 29.610 30.300 -0.076 0.000 0.839 572 R HN 0.617 nan 8.270 nan 0.000 0.429 573 H N 0.635 119.725 119.070 0.033 0.000 2.325 573 H HA -0.146 4.410 4.556 0.000 0.000 0.293 573 H C 1.547 176.889 175.328 0.023 0.000 1.106 573 H CA 1.613 57.677 56.048 0.026 0.000 1.247 573 H CB -0.166 29.610 29.762 0.024 0.000 1.359 573 H HN 0.199 nan 8.280 nan 0.000 0.488 574 M N 1.331 121.023 119.600 0.153 0.000 2.752 574 M HA 0.027 4.507 4.480 0.000 0.000 0.216 574 M C 2.038 178.377 176.300 0.065 0.000 1.261 574 M CA 0.429 55.784 55.300 0.091 0.000 1.020 574 M CB -0.363 32.280 32.600 0.073 0.000 1.686 574 M HN 0.277 nan 8.290 nan 0.000 0.447 575 Q N 0.832 120.669 119.800 0.062 0.000 2.623 575 Q HA -0.221 4.119 4.340 0.000 0.000 0.279 575 Q C -1.508 174.516 176.000 0.040 0.000 0.969 575 Q CA 1.999 57.828 55.803 0.044 0.000 1.009 575 Q CB -3.543 25.220 28.738 0.041 0.000 0.958 575 Q HN 0.399 nan 8.270 nan 0.000 0.650 576 P HA 0.368 nan 4.420 nan 0.000 0.257 576 P C -0.878 176.450 177.300 0.047 0.000 1.189 576 P CA 1.159 64.281 63.100 0.037 0.000 0.780 576 P CB 0.734 32.452 31.700 0.031 0.000 0.772 577 S N 3.833 119.563 115.700 0.049 0.000 2.543 577 S HA 0.607 5.077 4.470 0.000 0.000 0.271 577 S C -1.301 173.334 174.600 0.059 0.000 1.148 577 S CA -0.694 57.536 58.200 0.051 0.000 0.914 577 S CB 0.661 63.879 63.200 0.030 0.000 1.096 577 S HN 0.145 nan 8.310 nan 0.000 0.471 578 I N 4.486 125.099 120.570 0.071 0.000 2.465 578 I HA 0.498 4.668 4.170 0.000 0.000 0.291 578 I C -0.757 175.342 176.117 -0.029 0.000 1.014 578 I CA -0.769 60.585 61.300 0.089 0.000 1.093 578 I CB 1.823 39.949 38.000 0.210 0.000 1.267 578 I HN 0.578 nan 8.210 nan 0.000 0.431 579 I N 6.311 126.873 120.570 -0.014 0.000 2.330 579 I HA 0.255 4.425 4.170 0.000 0.000 0.289 579 I C -0.856 175.267 176.117 0.010 0.000 1.001 579 I CA -0.472 60.767 61.300 -0.101 0.000 1.193 579 I CB 1.196 39.098 38.000 -0.164 0.000 1.345 579 I HN 0.367 nan 8.210 nan 0.000 0.461 580 F N 8.395 128.155 119.950 -0.317 0.000 2.436 580 F HA 0.598 5.125 4.527 0.000 0.000 0.340 580 F C -0.497 175.213 175.800 -0.151 0.000 1.113 580 F CA -0.828 57.050 58.000 -0.204 0.000 1.022 580 F CB 0.959 39.782 39.000 -0.295 0.000 1.128 580 F HN 0.196 nan 8.300 nan 0.000 0.466 581 I N 5.455 125.613 120.570 -0.687 0.000 2.464 581 I HA 0.166 4.336 4.170 0.000 0.000 0.277 581 I C -0.916 174.704 176.117 -0.829 0.000 1.040 581 I CA -0.706 60.243 61.300 -0.585 0.000 1.153 581 I CB 1.114 38.896 38.000 -0.364 0.000 1.274 581 I HN 0.481 nan 8.210 nan 0.000 0.469 582 D N 5.556 125.496 120.400 -0.767 0.000 2.351 582 D HA 0.381 5.021 4.640 0.000 0.000 0.251 582 D C 0.795 176.935 176.300 -0.267 0.000 1.137 582 D CA 1.154 54.843 54.000 -0.518 0.000 0.879 582 D CB 0.795 41.497 40.800 -0.163 0.000 1.181 582 D HN 0.711 nan 8.370 nan 0.000 0.448 583 E N 1.616 121.699 120.200 -0.195 0.000 2.298 583 E HA -0.146 4.204 4.350 0.000 0.000 0.235 583 E C 0.933 177.456 176.600 -0.129 0.000 1.167 583 E CA 0.798 57.125 56.400 -0.121 0.000 0.708 583 E CB -2.752 26.897 29.700 -0.084 0.000 1.236 583 E HN 0.796 nan 8.360 nan 0.000 0.386 584 V N -1.306 118.524 119.914 -0.139 0.000 2.594 584 V HA -0.238 3.882 4.120 0.000 0.000 0.253 584 V C 2.300 178.371 176.094 -0.038 0.000 1.069 584 V CA 1.964 64.209 62.300 -0.091 0.000 1.082 584 V CB -0.347 31.475 31.823 -0.002 0.000 0.680 584 V HN 0.861 nan 8.190 nan 0.000 0.469 585 D N 2.600 122.976 120.400 -0.039 0.000 2.265 585 D HA -0.171 4.469 4.640 0.000 0.000 0.208 585 D C 1.629 177.911 176.300 -0.029 0.000 0.977 585 D CA 1.542 55.526 54.000 -0.027 0.000 0.871 585 D CB -0.272 40.502 40.800 -0.043 0.000 0.925 585 D HN 0.739 nan 8.370 nan 0.000 0.485 586 S N -0.597 115.077 115.700 -0.043 0.000 2.489 586 S HA 0.423 4.893 4.470 0.000 0.000 0.237 586 S C 0.597 175.168 174.600 -0.048 0.000 1.220 586 S CA -0.765 57.411 58.200 -0.040 0.000 1.231 586 S CB 0.159 63.334 63.200 -0.041 0.000 0.900 586 S HN 0.259 nan 8.310 nan 0.000 0.492 587 L N -0.529 120.669 121.223 -0.042 0.000 4.379 587 L HA 0.517 4.857 4.340 0.000 0.000 0.437 587 L C -0.715 176.151 176.870 -0.007 0.000 0.984 587 L CA 0.497 55.306 54.840 -0.052 0.000 1.693 587 L CB 0.474 42.455 42.059 -0.129 0.000 1.966 587 L HN 0.417 nan 8.230 nan 0.000 0.629 588 L N 0.924 122.156 121.223 0.015 0.000 2.869 588 L HA 0.370 4.710 4.340 0.000 0.000 0.320 588 L C -0.112 176.780 176.870 0.037 0.000 1.306 588 L CA 0.073 54.941 54.840 0.047 0.000 0.731 588 L CB 0.854 42.968 42.059 0.091 0.000 1.123 588 L HN 0.195 nan 8.230 nan 0.000 0.553 589 S N -2.128 113.583 115.700 0.018 0.000 2.745 589 S HA 0.620 5.091 4.470 0.000 0.000 0.292 589 S C 0.780 175.388 174.600 0.012 0.000 1.133 589 S CA 0.127 58.333 58.200 0.011 0.000 0.998 589 S CB 1.704 64.902 63.200 -0.003 0.000 1.087 589 S HN 0.276 nan 8.310 nan 0.000 0.551 590 E N -1.214 118.992 120.200 0.009 0.000 2.359 590 E HA 0.462 4.812 4.350 0.000 0.000 0.187 590 E C 0.601 177.203 176.600 0.003 0.000 1.081 590 E CA 0.269 56.675 56.400 0.009 0.000 0.929 590 E CB -0.901 28.806 29.700 0.011 0.000 1.086 590 E HN 1.063 nan 8.360 nan 0.000 0.462 598 A N 1.123 123.946 122.820 0.006 0.000 2.345 598 A HA 0.114 4.434 4.320 0.000 0.000 0.225 598 A C 1.873 179.464 177.584 0.011 0.000 1.243 598 A CA 0.901 52.943 52.037 0.008 0.000 0.875 598 A CB -0.248 18.756 19.000 0.007 0.000 0.929 598 A HN 0.127 nan 8.150 nan 0.000 0.502 599 S N -0.723 114.983 115.700 0.010 0.000 2.470 599 S HA 0.032 4.503 4.470 0.000 0.000 0.225 599 S C 2.077 176.690 174.600 0.021 0.000 1.006 599 S CA 0.771 58.979 58.200 0.013 0.000 0.934 599 S CB -0.462 62.742 63.200 0.006 0.000 0.778 599 S HN 0.673 nan 8.310 nan 0.000 0.517 600 R N 2.146 122.657 120.500 0.017 0.000 2.127 600 R HA 0.098 4.438 4.340 0.000 0.000 0.238 600 R C 2.260 178.574 176.300 0.025 0.000 1.134 600 R CA 1.746 57.858 56.100 0.020 0.000 0.975 600 R CB -1.387 28.921 30.300 0.013 0.000 0.865 600 R HN 0.691 nan 8.270 nan 0.000 0.447 601 R N -0.537 119.977 120.500 0.023 0.000 2.153 601 R HA 0.058 4.398 4.340 0.000 0.000 0.218 601 R C 2.132 178.456 176.300 0.041 0.000 1.072 601 R CA 1.219 57.334 56.100 0.025 0.000 0.990 601 R CB -0.229 30.083 30.300 0.020 0.000 0.889 601 R HN 0.412 nan 8.270 nan 0.000 0.452 602 L N 1.071 122.322 121.223 0.047 0.000 2.102 602 L HA 0.076 4.416 4.340 0.000 0.000 0.202 602 L C 2.475 179.411 176.870 0.110 0.000 1.076 602 L CA 2.451 57.333 54.840 0.069 0.000 0.761 602 L CB -0.684 41.402 42.059 0.045 0.000 0.921 602 L HN 0.077 nan 8.230 nan 0.000 0.444 603 K N -1.242 119.210 120.400 0.087 0.000 2.147 603 K HA -0.116 4.204 4.320 0.000 0.000 0.205 603 K C 1.990 178.669 176.600 0.133 0.000 1.049 603 K CA 2.140 58.500 56.287 0.121 0.000 0.936 603 K CB -1.799 30.744 32.500 0.071 0.000 0.722 603 K HN 0.557 nan 8.250 nan 0.000 0.446 604 T N 0.017 114.617 114.554 0.077 0.000 2.770 604 T HA -0.066 4.285 4.350 0.000 0.000 0.258 604 T C 1.978 176.695 174.700 0.028 0.000 1.039 604 T CA 1.231 63.354 62.100 0.037 0.000 1.143 604 T CB -0.208 68.671 68.868 0.017 0.000 0.866 604 T HN 0.622 nan 8.240 nan 0.000 0.428 605 E N 0.687 120.917 120.200 0.049 0.000 2.171 605 E HA -0.121 4.229 4.350 0.000 0.000 0.197 605 E C 1.609 178.232 176.600 0.038 0.000 0.997 605 E CA 0.967 57.387 56.400 0.033 0.000 0.810 605 E CB -0.412 29.324 29.700 0.061 0.000 0.738 605 E HN 0.506 nan 8.360 nan 0.000 0.467 606 F N -0.011 119.929 119.950 -0.016 0.000 2.149 606 F HA 0.059 4.586 4.527 0.000 0.000 0.294 606 F C 1.772 177.556 175.800 -0.026 0.000 1.095 606 F CA 0.972 58.974 58.000 0.005 0.000 1.276 606 F CB -0.297 38.741 39.000 0.065 0.000 1.023 606 F HN 0.001 nan 8.300 nan 0.000 0.480 607 L N -0.595 120.490 121.223 -0.230 0.000 2.083 607 L HA -0.204 4.136 4.340 0.000 0.000 0.209 607 L C 2.388 179.110 176.870 -0.247 0.000 1.083 607 L CA 0.871 55.538 54.840 -0.290 0.000 0.752 607 L CB -0.817 41.178 42.059 -0.106 0.000 0.899 607 L HN 0.046 nan 8.230 nan 0.000 0.433 608 V N -0.402 119.390 119.914 -0.203 0.000 2.261 608 V HA -0.246 3.874 4.120 0.000 0.000 0.246 608 V C 2.567 178.484 176.094 -0.295 0.000 1.047 608 V CA 1.661 63.846 62.300 -0.192 0.000 1.015 608 V CB -0.378 31.362 31.823 -0.139 0.000 0.642 608 V HN 0.418 nan 8.190 nan 0.000 0.446 609 E N -0.488 119.453 120.200 -0.433 0.000 2.058 609 E HA -0.262 4.088 4.350 0.000 0.000 0.194 609 E C 2.040 178.201 176.600 -0.733 0.000 0.997 609 E CA 1.712 57.676 56.400 -0.727 0.000 0.801 609 E CB -0.463 28.483 29.700 -1.257 0.000 0.746 609 E HN 0.623 nan 8.360 nan 0.000 0.450 610 F N 2.569 122.058 119.950 -0.769 0.000 2.126 610 F HA -0.193 4.335 4.527 0.000 0.000 0.299 610 F C 1.637 177.268 175.800 -0.282 0.000 1.096 610 F CA 1.621 59.344 58.000 -0.462 0.000 1.255 610 F CB -0.036 38.617 39.000 -0.578 0.000 0.997 610 F HN -0.093 nan 8.300 nan 0.000 0.479 611 D N -0.139 120.056 120.400 -0.342 0.000 2.310 611 D HA -0.051 4.589 4.640 0.000 0.000 0.212 611 D C 2.403 178.527 176.300 -0.293 0.000 0.965 611 D CA 1.150 54.967 54.000 -0.305 0.000 0.879 611 D CB -0.782 39.928 40.800 -0.151 0.000 0.921 611 D HN 0.472 nan 8.370 nan 0.000 0.510 612 G N 0.607 109.229 108.800 -0.297 0.000 2.484 612 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 612 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 612 G C 1.729 176.506 174.900 -0.205 0.000 1.130 612 G CA 0.029 44.994 45.100 -0.224 0.000 0.784 612 G HN 0.244 nan 8.290 nan 0.000 0.543 613 L N 0.533 121.597 121.223 -0.266 0.000 2.017 613 L HA 0.057 4.397 4.340 0.000 0.000 0.208 613 L C -0.458 176.303 176.870 -0.182 0.000 1.073 613 L CA 0.174 54.896 54.840 -0.198 0.000 0.745 613 L CB -2.079 39.840 42.059 -0.233 0.000 0.894 613 L HN 0.140 nan 8.230 nan 0.000 0.432 622 I N 2.790 123.391 120.570 0.051 0.000 2.355 622 I HA 0.627 4.797 4.170 0.000 0.000 0.288 622 I C -0.381 175.798 176.117 0.104 0.000 0.999 622 I CA -1.609 59.734 61.300 0.072 0.000 1.163 622 I CB 0.988 39.042 38.000 0.091 0.000 1.316 622 I HN 0.406 nan 8.210 nan 0.000 0.454 623 V N 6.949 126.934 119.914 0.118 0.000 2.427 623 V HA 0.378 4.498 4.120 0.000 0.000 0.286 623 V C 0.265 176.494 176.094 0.225 0.000 1.034 623 V CA -0.782 61.618 62.300 0.168 0.000 0.893 623 V CB 2.254 34.161 31.823 0.141 0.000 0.982 623 V HN 0.412 nan 8.190 nan 0.000 0.452 624 V N 6.906 127.028 119.914 0.346 0.000 2.348 624 V HA 0.377 4.497 4.120 0.000 0.000 0.270 624 V C 0.039 176.347 176.094 0.356 0.000 1.037 624 V CA -0.195 62.347 62.300 0.404 0.000 0.872 624 V CB 1.066 33.287 31.823 0.663 0.000 1.002 624 V HN 0.612 nan 8.190 nan 0.000 0.464 625 L N 4.414 125.805 121.223 0.280 0.000 2.334 625 L HA 0.912 5.253 4.340 0.000 0.000 0.275 625 L C 0.258 177.201 176.870 0.122 0.000 1.036 625 L CA -0.216 54.774 54.840 0.250 0.000 0.807 625 L CB 1.801 44.095 42.059 0.392 0.000 1.231 625 L HN 0.732 nan 8.230 nan 0.000 0.438 626 A N 2.030 124.784 122.820 -0.109 0.000 2.587 626 A HA 0.941 5.262 4.320 0.000 0.000 0.293 626 A C -1.411 176.026 177.584 -0.244 0.000 1.087 626 A CA -0.315 51.497 52.037 -0.375 0.000 0.692 626 A CB 1.891 20.510 19.000 -0.636 0.000 1.291 626 A HN 0.750 nan 8.150 nan 0.000 0.407 627 A N 0.047 122.694 122.820 -0.289 0.000 2.479 627 A HA 1.013 5.333 4.320 0.000 0.000 0.296 627 A C -0.427 177.111 177.584 -0.077 0.000 1.121 627 A CA -0.351 51.640 52.037 -0.076 0.000 0.743 627 A CB 1.613 20.664 19.000 0.084 0.000 1.323 627 A HN 1.515 nan 8.150 nan 0.000 0.415 628 T N 0.435 114.995 114.554 0.009 0.000 2.886 628 T HA 0.345 4.695 4.350 0.000 0.000 0.330 628 T C -0.431 174.311 174.700 0.070 0.000 1.488 628 T CA -0.688 61.418 62.100 0.010 0.000 1.054 628 T CB 1.474 70.328 68.868 -0.022 0.000 1.348 628 T HN 0.504 nan 8.240 nan 0.000 0.489 629 N N 0.495 119.233 118.700 0.062 0.000 2.197 629 N HA 0.117 4.857 4.740 0.000 0.000 0.201 629 N C 0.060 175.664 175.510 0.157 0.000 1.148 629 N CA 0.103 53.236 53.050 0.139 0.000 0.883 629 N CB 0.718 39.259 38.487 0.090 0.000 1.012 629 N HN 0.411 nan 8.380 nan 0.000 0.507 630 R N 1.158 121.665 120.500 0.012 0.000 2.681 630 R HA 0.235 4.575 4.340 0.000 0.000 0.277 630 R C -1.916 174.239 176.300 -0.243 0.000 1.563 630 R CA -1.185 54.850 56.100 -0.108 0.000 1.673 630 R CB 1.458 31.706 30.300 -0.087 0.000 1.258 630 R HN 0.026 nan 8.270 nan 0.000 0.650 631 P HA -0.250 nan 4.420 nan 0.000 0.216 631 P C 1.003 177.913 177.300 -0.651 0.000 1.150 631 P CA 1.326 63.929 63.100 -0.829 0.000 0.837 631 P CB 0.321 30.871 31.700 -1.916 0.000 0.786 632 Q N 0.366 119.797 119.800 -0.614 0.000 2.561 632 Q HA -0.132 4.209 4.340 0.000 0.000 0.217 632 Q C 1.416 177.370 176.000 -0.076 0.000 0.980 632 Q CA 1.280 56.978 55.803 -0.175 0.000 0.927 632 Q CB -0.677 27.986 28.738 -0.125 0.000 0.980 632 Q HN 0.299 nan 8.270 nan 0.000 0.525 633 E N 0.280 120.407 120.200 -0.121 0.000 2.447 633 E HA 0.209 4.559 4.350 0.000 0.000 0.195 633 E C 0.021 176.607 176.600 -0.022 0.000 1.028 633 E CA -0.121 56.242 56.400 -0.061 0.000 0.876 633 E CB 0.311 29.967 29.700 -0.073 0.000 0.885 633 E HN 0.304 nan 8.360 nan 0.000 0.500 634 L N 2.250 123.465 121.223 -0.012 0.000 2.397 634 L HA 0.133 4.473 4.340 0.000 0.000 0.271 634 L C 0.574 177.484 176.870 0.066 0.000 1.148 634 L CA -0.712 54.154 54.840 0.042 0.000 0.825 634 L CB 0.543 42.651 42.059 0.083 0.000 1.117 634 L HN 0.204 nan 8.230 nan 0.000 0.456 635 D N 1.723 122.157 120.400 0.057 0.000 2.181 635 D HA 0.091 4.731 4.640 0.000 0.000 0.262 635 D C 0.861 177.197 176.300 0.061 0.000 1.222 635 D CA 0.410 54.439 54.000 0.049 0.000 0.993 635 D CB 0.354 41.174 40.800 0.033 0.000 1.160 635 D HN 0.552 nan 8.370 nan 0.000 0.528 636 E N -1.724 118.500 120.200 0.040 0.000 2.489 636 E HA 0.461 4.811 4.350 0.000 0.000 0.204 636 E C 1.746 178.355 176.600 0.016 0.000 1.006 636 E CA 0.472 56.894 56.400 0.036 0.000 0.936 636 E CB -0.428 29.286 29.700 0.024 0.000 1.002 636 E HN 0.592 nan 8.360 nan 0.000 0.488 637 A N 1.086 123.909 122.820 0.005 0.000 1.854 637 A HA 0.348 4.668 4.320 0.000 0.000 0.214 637 A C 2.794 180.334 177.584 -0.073 0.000 1.192 637 A CA 2.040 54.062 52.037 -0.026 0.000 0.611 637 A CB -0.752 18.236 19.000 -0.021 0.000 0.832 637 A HN 0.961 nan 8.150 nan 0.000 0.442 638 A N -0.207 122.578 122.820 -0.058 0.000 1.908 638 A HA -0.072 4.248 4.320 0.000 0.000 0.218 638 A C 2.156 179.695 177.584 -0.076 0.000 1.181 638 A CA 1.545 53.497 52.037 -0.142 0.000 0.627 638 A CB -0.677 18.366 19.000 0.071 0.000 0.818 638 A HN 0.465 nan 8.150 nan 0.000 0.445 639 L N -1.076 120.192 121.223 0.075 0.000 2.191 639 L HA -0.218 4.122 4.340 0.000 0.000 0.212 639 L C 3.302 180.211 176.870 0.066 0.000 1.103 639 L CA 1.268 56.187 54.840 0.131 0.000 0.769 639 L CB -0.638 41.497 42.059 0.127 0.000 0.908 639 L HN 0.585 nan 8.230 nan 0.000 0.438 640 R N 0.654 121.160 120.500 0.010 0.000 2.148 640 R HA -0.089 4.251 4.340 0.000 0.000 0.223 640 R C 2.139 178.446 176.300 0.011 0.000 1.088 640 R CA 1.360 57.467 56.100 0.011 0.000 0.985 640 R CB -0.813 29.485 30.300 -0.002 0.000 0.880 640 R HN 0.426 nan 8.270 nan 0.000 0.451 641 R N -1.779 118.666 120.500 -0.092 0.000 2.254 641 R HA 0.302 4.643 4.340 0.000 0.000 0.193 641 R C -0.012 176.196 176.300 -0.152 0.000 0.929 641 R CA 0.042 56.055 56.100 -0.144 0.000 1.038 641 R CB 0.414 30.406 30.300 -0.513 0.000 1.009 641 R HN 0.434 nan 8.270 nan 0.000 0.512 642 F N 1.569 121.508 119.950 -0.018 0.000 2.467 642 F HA 0.134 4.661 4.527 0.000 0.000 0.349 642 F C 1.092 176.950 175.800 0.096 0.000 1.182 642 F CA -0.660 57.360 58.000 0.033 0.000 1.279 642 F CB 0.877 39.898 39.000 0.034 0.000 1.626 642 F HN 0.017 nan 8.300 nan 0.000 0.596 643 T N -0.246 114.486 114.554 0.295 0.000 2.607 643 T HA -0.185 4.165 4.350 0.000 0.000 0.267 643 T C 0.878 175.695 174.700 0.194 0.000 1.049 643 T CA 1.253 63.479 62.100 0.209 0.000 1.162 643 T CB -0.074 68.910 68.868 0.192 0.000 0.863 643 T HN 0.068 nan 8.240 nan 0.000 0.424 644 K N 1.120 121.649 120.400 0.215 0.000 2.110 644 K HA 0.653 4.974 4.320 0.000 0.000 0.263 644 K C -0.436 176.299 176.600 0.226 0.000 0.975 644 K CA -0.315 56.088 56.287 0.193 0.000 0.895 644 K CB 1.246 33.848 32.500 0.170 0.000 1.060 644 K HN 0.181 nan 8.250 nan 0.000 0.448 645 R N 0.544 121.197 120.500 0.255 0.000 2.621 645 R HA 0.619 4.959 4.340 0.000 0.000 0.284 645 R C -1.294 175.232 176.300 0.378 0.000 0.998 645 R CA -0.885 55.441 56.100 0.376 0.000 0.895 645 R CB 1.894 32.499 30.300 0.509 0.000 1.195 645 R HN 0.216 nan 8.270 nan 0.000 0.450 646 V N 2.655 122.750 119.914 0.301 0.000 2.656 646 V HA 0.303 4.423 4.120 0.000 0.000 0.307 646 V C -1.262 174.701 176.094 -0.219 0.000 1.051 646 V CA -0.930 61.433 62.300 0.104 0.000 0.893 646 V CB 1.746 33.604 31.823 0.059 0.000 0.999 646 V HN 0.631 nan 8.190 nan 0.000 0.426 647 Y N 4.598 124.610 120.300 -0.481 0.000 2.327 647 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 647 Y C -0.325 175.316 175.900 -0.431 0.000 1.035 647 Y CA -0.721 56.883 58.100 -0.827 0.000 1.165 647 Y CB 1.425 39.550 38.460 -0.557 0.000 1.181 647 Y HN 0.381 nan 8.280 nan 0.000 0.494 648 V N 7.242 126.632 119.914 -0.874 0.000 2.357 648 V HA 0.434 4.555 4.120 0.000 0.000 0.284 648 V C -0.257 175.234 176.094 -1.006 0.000 1.018 648 V CA -0.411 61.470 62.300 -0.698 0.000 0.841 648 V CB 0.895 32.470 31.823 -0.414 0.000 0.991 648 V HN 0.899 nan 8.190 nan 0.000 0.437 649 S N 5.219 120.388 115.700 -0.885 0.000 2.739 649 S HA 0.782 5.252 4.470 0.000 0.000 0.306 649 S C -0.254 174.141 174.600 -0.343 0.000 1.115 649 S CA -0.923 56.845 58.200 -0.720 0.000 0.985 649 S CB 1.213 64.073 63.200 -0.568 0.000 1.133 649 S HN 0.423 nan 8.310 nan 0.000 0.541 650 L N 2.077 123.177 121.223 -0.204 0.000 2.503 650 L HA 0.257 4.597 4.340 0.000 0.000 0.287 650 L C -1.769 175.043 176.870 -0.096 0.000 1.252 650 L CA -1.270 53.505 54.840 -0.109 0.000 0.835 650 L CB -0.231 41.806 42.059 -0.037 0.000 1.099 650 L HN 0.561 nan 8.230 nan 0.000 0.516 651 P HA 0.135 nan 4.420 nan 0.000 0.278 651 P C -1.508 175.770 177.300 -0.036 0.000 1.238 651 P CA -0.634 62.428 63.100 -0.063 0.000 0.794 651 P CB 1.000 32.666 31.700 -0.057 0.000 0.955 652 D N -0.222 120.154 120.400 -0.040 0.000 2.423 652 D HA 0.039 4.680 4.640 0.000 0.000 0.255 652 D C 1.227 177.511 176.300 -0.027 0.000 1.174 652 D CA -0.600 53.385 54.000 -0.024 0.000 1.008 652 D CB 0.366 41.153 40.800 -0.022 0.000 1.101 652 D HN 0.459 nan 8.370 nan 0.000 0.516 653 E N -0.683 119.504 120.200 -0.022 0.000 2.114 653 E HA -0.384 3.967 4.350 0.000 0.000 0.199 653 E C 1.712 178.288 176.600 -0.039 0.000 1.008 653 E CA 1.483 57.865 56.400 -0.030 0.000 0.810 653 E CB 0.058 29.743 29.700 -0.025 0.000 0.739 653 E HN 0.628 nan 8.360 nan 0.000 0.456 654 Q N -0.620 119.158 119.800 -0.036 0.000 2.119 654 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 654 Q C 1.904 177.875 176.000 -0.049 0.000 0.972 654 Q CA 1.965 57.743 55.803 -0.040 0.000 0.847 654 Q CB 0.118 28.835 28.738 -0.034 0.000 0.903 654 Q HN 0.248 nan 8.270 nan 0.000 0.433 655 T N -0.017 114.505 114.554 -0.052 0.000 2.857 655 T HA -0.059 4.291 4.350 0.000 0.000 0.266 655 T C 1.619 176.284 174.700 -0.059 0.000 1.048 655 T CA 0.970 63.033 62.100 -0.061 0.000 1.139 655 T CB -0.105 68.721 68.868 -0.070 0.000 0.874 655 T HN 0.259 nan 8.240 nan 0.000 0.455 656 R N 0.851 121.318 120.500 -0.055 0.000 2.148 656 R HA -0.029 4.311 4.340 0.000 0.000 0.227 656 R C 2.986 179.241 176.300 -0.074 0.000 1.103 656 R CA 1.450 57.514 56.100 -0.059 0.000 0.983 656 R CB -0.240 30.023 30.300 -0.061 0.000 0.874 656 R HN 0.600 nan 8.270 nan 0.000 0.451 657 E N 0.858 121.015 120.200 -0.071 0.000 2.072 657 E HA -0.133 4.217 4.350 0.000 0.000 0.190 657 E C 1.740 178.298 176.600 -0.071 0.000 0.982 657 E CA 1.157 57.510 56.400 -0.078 0.000 0.803 657 E CB -0.606 29.054 29.700 -0.067 0.000 0.755 657 E HN 0.169 nan 8.360 nan 0.000 0.453 658 L N 0.125 121.310 121.223 -0.062 0.000 2.093 658 L HA 0.035 4.375 4.340 0.000 0.000 0.208 658 L C 2.466 179.302 176.870 -0.057 0.000 1.085 658 L CA 1.495 56.300 54.840 -0.058 0.000 0.755 658 L CB -0.369 41.655 42.059 -0.059 0.000 0.904 658 L HN 0.400 nan 8.230 nan 0.000 0.435 659 L N -1.455 119.733 121.223 -0.057 0.000 2.005 659 L HA -0.216 4.124 4.340 0.000 0.000 0.207 659 L C 2.504 179.350 176.870 -0.039 0.000 1.072 659 L CA 1.243 56.055 54.840 -0.048 0.000 0.744 659 L CB -0.580 41.454 42.059 -0.042 0.000 0.895 659 L HN 0.250 nan 8.230 nan 0.000 0.433 660 L N -0.123 121.068 121.223 -0.053 0.000 2.127 660 L HA -0.236 4.104 4.340 0.000 0.000 0.211 660 L C 2.283 179.117 176.870 -0.060 0.000 1.089 660 L CA 1.304 56.107 54.840 -0.061 0.000 0.757 660 L CB -0.562 41.419 42.059 -0.130 0.000 0.899 660 L HN 0.373 nan 8.230 nan 0.000 0.434 661 N N 0.278 118.941 118.700 -0.063 0.000 2.106 661 N HA -0.161 4.579 4.740 0.000 0.000 0.188 661 N C 1.970 177.459 175.510 -0.034 0.000 1.029 661 N CA 1.259 54.276 53.050 -0.054 0.000 0.848 661 N CB 0.056 38.511 38.487 -0.053 0.000 1.007 661 N HN 0.093 nan 8.380 nan 0.000 0.423 662 R N -0.162 120.319 120.500 -0.032 0.000 2.096 662 R HA -0.034 4.306 4.340 0.000 0.000 0.235 662 R C 2.173 178.466 176.300 -0.012 0.000 1.127 662 R CA 1.065 57.150 56.100 -0.025 0.000 0.968 662 R CB -0.403 29.877 30.300 -0.033 0.000 0.861 662 R HN 0.294 nan 8.270 nan 0.000 0.440 663 L N 0.403 121.625 121.223 -0.003 0.000 2.017 663 L HA -0.179 4.161 4.340 0.000 0.000 0.208 663 L C 2.179 179.069 176.870 0.033 0.000 1.073 663 L CA 1.254 56.106 54.840 0.020 0.000 0.745 663 L CB -0.309 41.776 42.059 0.044 0.000 0.894 663 L HN 0.176 nan 8.230 nan 0.000 0.432 664 L N -0.764 120.479 121.223 0.033 0.000 2.552 664 L HA -0.124 4.217 4.340 0.000 0.000 0.227 664 L C 2.395 179.276 176.870 0.018 0.000 1.146 664 L CA 0.339 55.205 54.840 0.042 0.000 0.858 664 L CB -0.277 41.803 42.059 0.035 0.000 0.969 664 L HN 0.337 nan 8.230 nan 0.000 0.451 665 Q N 0.387 120.190 119.800 0.004 0.000 2.291 665 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 665 Q C 1.906 177.907 176.000 0.002 0.000 0.976 665 Q CA 1.265 57.066 55.803 -0.002 0.000 0.875 665 Q CB 0.191 28.923 28.738 -0.010 0.000 0.927 665 Q HN 0.431 nan 8.270 nan 0.000 0.450 666 K N -0.390 120.014 120.400 0.007 0.000 2.217 666 K HA -0.068 4.252 4.320 0.000 0.000 0.202 666 K C 0.730 177.337 176.600 0.010 0.000 1.051 666 K CA 0.652 56.943 56.287 0.007 0.000 0.952 666 K CB 0.321 32.826 32.500 0.009 0.000 0.736 666 K HN 0.156 nan 8.250 nan 0.000 0.453 667 Q N 0.341 120.151 119.800 0.017 0.000 2.268 667 Q HA 0.203 4.543 4.340 0.000 0.000 0.289 667 Q C 0.722 176.730 176.000 0.015 0.000 0.893 667 Q CA 0.229 56.043 55.803 0.019 0.000 1.057 667 Q CB 0.832 29.589 28.738 0.032 0.000 1.173 667 Q HN 0.420 nan 8.270 nan 0.000 0.449 668 G N 1.375 110.180 108.800 0.008 0.000 2.536 668 G HA2 -0.257 3.704 3.960 0.000 0.000 0.277 668 G HA3 -0.257 3.704 3.960 0.000 0.000 0.277 668 G C -0.000 174.902 174.900 0.003 0.000 1.155 668 G CA 0.061 45.164 45.100 0.004 0.000 0.960 668 G HN 0.317 nan 8.290 nan 0.000 0.544 669 S N 1.575 117.277 115.700 0.003 0.000 2.680 669 S HA 0.508 4.978 4.470 0.000 0.000 0.140 669 S C -1.244 173.355 174.600 -0.002 0.000 1.357 669 S CA 0.275 58.473 58.200 -0.003 0.000 1.201 669 S CB 1.694 64.887 63.200 -0.011 0.000 1.547 669 S HN 0.518 nan 8.310 nan 0.000 0.411 670 P HA -0.084 nan 4.420 nan 0.000 0.214 670 P C -0.010 177.290 177.300 0.001 0.000 1.169 670 P CA 1.062 64.172 63.100 0.016 0.000 0.908 670 P CB 0.151 31.878 31.700 0.045 0.000 0.791 671 L N 0.447 121.659 121.223 -0.018 0.000 2.395 671 L HA 0.185 4.526 4.340 0.000 0.000 0.269 671 L C 0.620 177.460 176.870 -0.050 0.000 1.133 671 L CA -0.873 53.938 54.840 -0.048 0.000 0.812 671 L CB 0.250 42.241 42.059 -0.114 0.000 1.125 671 L HN 0.085 nan 8.230 nan 0.000 0.452 672 D N -0.655 119.717 120.400 -0.048 0.000 2.225 672 D HA 0.045 4.685 4.640 0.000 0.000 0.249 672 D C 1.097 177.365 176.300 -0.054 0.000 1.052 672 D CA -0.245 53.730 54.000 -0.042 0.000 0.909 672 D CB 1.431 42.212 40.800 -0.031 0.000 1.186 672 D HN 0.720 nan 8.370 nan 0.000 0.431 673 T N -0.767 113.758 114.554 -0.047 0.000 2.792 673 T HA -0.271 4.080 4.350 0.000 0.000 0.268 673 T C 1.143 175.812 174.700 -0.052 0.000 1.059 673 T CA 1.229 63.299 62.100 -0.050 0.000 1.136 673 T CB -0.206 68.639 68.868 -0.039 0.000 0.846 673 T HN 0.413 nan 8.240 nan 0.000 0.489 674 E N 1.430 121.603 120.200 -0.044 0.000 2.076 674 E HA 0.126 4.476 4.350 0.000 0.000 0.190 674 E C 2.707 179.277 176.600 -0.049 0.000 0.979 674 E CA 1.166 57.541 56.400 -0.040 0.000 0.807 674 E CB -0.715 28.967 29.700 -0.031 0.000 0.761 674 E HN 0.734 nan 8.360 nan 0.000 0.454 675 A N 1.321 124.106 122.820 -0.058 0.000 1.930 675 A HA -0.109 4.212 4.320 0.000 0.000 0.217 675 A C 2.355 179.868 177.584 -0.119 0.000 1.175 675 A CA 0.926 52.919 52.037 -0.073 0.000 0.627 675 A CB -0.585 18.370 19.000 -0.076 0.000 0.815 675 A HN 0.130 nan 8.150 nan 0.000 0.443 676 L N -1.123 120.024 121.223 -0.127 0.000 1.988 676 L HA -0.151 4.189 4.340 0.000 0.000 0.207 676 L C 2.787 179.584 176.870 -0.122 0.000 1.071 676 L CA 1.387 56.134 54.840 -0.155 0.000 0.744 676 L CB -0.611 41.371 42.059 -0.128 0.000 0.893 676 L HN 0.311 nan 8.230 nan 0.000 0.433 677 R N -0.215 120.233 120.500 -0.086 0.000 2.139 677 R HA -0.225 4.116 4.340 0.000 0.000 0.243 677 R C 2.378 178.639 176.300 -0.066 0.000 1.145 677 R CA 1.498 57.557 56.100 -0.068 0.000 0.976 677 R CB -0.399 29.872 30.300 -0.049 0.000 0.866 677 R HN 0.353 nan 8.270 nan 0.000 0.449 678 R N 0.850 121.310 120.500 -0.066 0.000 2.062 678 R HA 0.008 4.348 4.340 0.000 0.000 0.226 678 R C 2.324 178.578 176.300 -0.076 0.000 1.125 678 R CA 0.722 56.793 56.100 -0.048 0.000 0.966 678 R CB -0.115 30.173 30.300 -0.019 0.000 0.861 678 R HN 0.146 nan 8.270 nan 0.000 0.433 679 L N 0.541 121.689 121.223 -0.125 0.000 2.042 679 L HA -0.164 4.176 4.340 0.000 0.000 0.210 679 L C 2.542 179.298 176.870 -0.190 0.000 1.076 679 L CA 1.401 56.121 54.840 -0.200 0.000 0.749 679 L CB -0.533 41.334 42.059 -0.320 0.000 0.893 679 L HN 0.361 nan 8.230 nan 0.000 0.432 680 A N -0.396 122.332 122.820 -0.154 0.000 2.070 680 A HA -0.245 4.075 4.320 0.000 0.000 0.220 680 A C 2.354 179.878 177.584 -0.100 0.000 1.159 680 A CA 1.782 53.743 52.037 -0.127 0.000 0.656 680 A CB -0.373 18.568 19.000 -0.098 0.000 0.800 680 A HN 0.383 nan 8.150 nan 0.000 0.453 681 K N 0.285 120.633 120.400 -0.087 0.000 2.262 681 K HA 0.083 4.403 4.320 0.000 0.000 0.200 681 K C 1.541 178.106 176.600 -0.058 0.000 1.049 681 K CA 1.006 57.259 56.287 -0.056 0.000 0.979 681 K CB -0.199 32.279 32.500 -0.037 0.000 0.773 681 K HN 0.659 nan 8.250 nan 0.000 0.474 682 I N -1.015 119.498 120.570 -0.096 0.000 3.793 682 I HA 0.082 4.252 4.170 0.000 0.000 0.315 682 I C 0.484 176.513 176.117 -0.148 0.000 1.275 682 I CA 0.320 61.561 61.300 -0.098 0.000 1.214 682 I CB 0.132 38.056 38.000 -0.127 0.000 1.018 682 I HN -0.073 nan 8.210 nan 0.000 0.439 683 T N -3.250 111.181 114.554 -0.205 0.000 3.275 683 T HA 0.166 4.516 4.350 0.000 0.000 0.265 683 T C 0.940 175.644 174.700 0.008 0.000 0.978 683 T CA -0.459 61.445 62.100 -0.327 0.000 0.923 683 T CB -0.046 68.462 68.868 -0.599 0.000 1.126 683 T HN 0.167 nan 8.240 nan 0.000 0.538 684 D N 3.306 123.738 120.400 0.053 0.000 2.269 684 D HA -0.152 4.489 4.640 0.000 0.000 0.191 684 D C 1.919 178.288 176.300 0.116 0.000 1.007 684 D CA 2.143 56.188 54.000 0.074 0.000 0.855 684 D CB -0.612 40.227 40.800 0.064 0.000 0.979 684 D HN 0.621 nan 8.370 nan 0.000 0.452 685 G N -1.551 107.347 108.800 0.164 0.000 3.448 685 G HA2 0.061 4.021 3.960 0.000 0.000 0.261 685 G HA3 0.061 4.021 3.960 0.000 0.000 0.261 685 G C -0.129 174.846 174.900 0.125 0.000 1.173 685 G CA -0.382 44.788 45.100 0.117 0.000 0.835 685 G HN 0.140 nan 8.290 nan 0.000 0.534 686 Y N 1.582 121.876 120.300 -0.009 0.000 2.379 686 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 686 Y C 1.252 177.138 175.900 -0.024 0.000 1.238 686 Y CA -0.659 57.434 58.100 -0.012 0.000 1.405 686 Y CB 1.236 39.689 38.460 -0.011 0.000 1.310 686 Y HN 0.162 nan 8.280 nan 0.000 0.569 687 S N -0.146 115.600 115.700 0.077 0.000 2.718 687 S HA 0.520 4.990 4.470 0.000 0.000 0.300 687 S C 1.215 175.839 174.600 0.039 0.000 1.117 687 S CA -0.398 57.814 58.200 0.020 0.000 1.002 687 S CB 1.346 64.528 63.200 -0.030 0.000 1.092 687 S HN 0.849 nan 8.310 nan 0.000 0.542 688 G N 0.608 109.404 108.800 -0.007 0.000 2.446 688 G HA2 -0.102 3.859 3.960 0.000 0.000 0.217 688 G HA3 -0.102 3.859 3.960 0.000 0.000 0.217 688 G C 1.737 176.642 174.900 0.008 0.000 1.168 688 G CA 1.183 46.278 45.100 -0.009 0.000 0.771 688 G HN 1.111 nan 8.290 nan 0.000 0.551 689 S N 0.879 116.577 115.700 -0.003 0.000 2.402 689 S HA -0.048 4.422 4.470 0.000 0.000 0.229 689 S C 1.933 176.548 174.600 0.025 0.000 1.021 689 S CA 1.831 60.032 58.200 0.002 0.000 0.974 689 S CB -0.242 62.950 63.200 -0.012 0.000 0.800 689 S HN 0.309 nan 8.310 nan 0.000 0.484 690 D N 1.202 121.628 120.400 0.043 0.000 2.123 690 D HA -0.018 4.622 4.640 0.000 0.000 0.200 690 D C 1.927 178.355 176.300 0.214 0.000 0.976 690 D CA 0.640 54.696 54.000 0.094 0.000 0.831 690 D CB -0.236 40.580 40.800 0.027 0.000 0.974 690 D HN 0.465 nan 8.370 nan 0.000 0.469 691 L N 0.798 122.138 121.223 0.195 0.000 2.046 691 L HA -0.144 4.196 4.340 0.000 0.000 0.208 691 L C 2.526 179.458 176.870 0.103 0.000 1.077 691 L CA 1.133 56.060 54.840 0.147 0.000 0.747 691 L CB -0.688 41.419 42.059 0.080 0.000 0.896 691 L HN 0.023 nan 8.230 nan 0.000 0.432 692 T N -0.034 114.559 114.554 0.066 0.000 2.746 692 T HA -0.184 4.167 4.350 0.000 0.000 0.267 692 T C 2.001 176.722 174.700 0.034 0.000 1.039 692 T CA 1.383 63.508 62.100 0.042 0.000 1.142 692 T CB -0.254 68.625 68.868 0.019 0.000 0.866 692 T HN 0.450 nan 8.240 nan 0.000 0.444 693 A N 1.279 124.121 122.820 0.038 0.000 1.933 693 A HA 0.014 4.334 4.320 0.000 0.000 0.218 693 A C 2.246 179.836 177.584 0.011 0.000 1.175 693 A CA 1.255 53.303 52.037 0.019 0.000 0.628 693 A CB -0.764 18.249 19.000 0.022 0.000 0.814 693 A HN 0.417 nan 8.150 nan 0.000 0.444 694 L N -0.138 121.118 121.223 0.054 0.000 2.012 694 L HA -0.083 4.257 4.340 0.000 0.000 0.210 694 L C 2.569 179.361 176.870 -0.131 0.000 1.073 694 L CA 2.444 57.296 54.840 0.020 0.000 0.748 694 L CB -0.795 41.337 42.059 0.120 0.000 0.891 694 L HN 0.307 nan 8.230 nan 0.000 0.431 695 A N -0.713 122.090 122.820 -0.029 0.000 1.929 695 A HA -0.169 4.152 4.320 0.000 0.000 0.216 695 A C 2.272 179.767 177.584 -0.148 0.000 1.176 695 A CA 1.655 53.640 52.037 -0.086 0.000 0.628 695 A CB -0.486 18.620 19.000 0.177 0.000 0.816 695 A HN 0.538 nan 8.150 nan 0.000 0.444 696 K N -0.474 119.880 120.400 -0.077 0.000 2.211 696 K HA -0.128 4.192 4.320 0.000 0.000 0.203 696 K C 1.488 178.026 176.600 -0.104 0.000 1.050 696 K CA 1.155 57.401 56.287 -0.068 0.000 0.945 696 K CB -0.083 32.394 32.500 -0.037 0.000 0.732 696 K HN 0.434 nan 8.250 nan 0.000 0.451 697 D N 0.810 121.127 120.400 -0.139 0.000 2.162 697 D HA -0.037 4.604 4.640 0.000 0.000 0.203 697 D C 1.754 177.926 176.300 -0.213 0.000 0.967 697 D CA 1.002 54.916 54.000 -0.143 0.000 0.840 697 D CB 0.140 40.866 40.800 -0.124 0.000 0.972 697 D HN 0.126 nan 8.370 nan 0.000 0.482 698 A N 0.720 123.306 122.820 -0.390 0.000 1.930 698 A HA 0.100 4.421 4.320 0.000 0.000 0.217 698 A C 2.290 179.714 177.584 -0.267 0.000 1.175 698 A CA 1.730 53.465 52.037 -0.505 0.000 0.627 698 A CB -0.765 17.434 19.000 -1.336 0.000 0.815 698 A HN 0.253 nan 8.150 nan 0.000 0.443 699 A N -0.816 121.885 122.820 -0.197 0.000 2.225 699 A HA 0.119 4.440 4.320 0.000 0.000 0.215 699 A C 1.830 179.378 177.584 -0.061 0.000 1.164 699 A CA 1.135 53.123 52.037 -0.081 0.000 0.710 699 A CB -0.454 18.519 19.000 -0.046 0.000 0.780 699 A HN 0.483 nan 8.150 nan 0.000 0.473 700 L N -1.502 119.673 121.223 -0.080 0.000 2.556 700 L HA 0.065 4.405 4.340 0.000 0.000 0.226 700 L C 1.934 178.777 176.870 -0.045 0.000 1.089 700 L CA -0.010 54.797 54.840 -0.054 0.000 0.864 700 L CB -0.143 41.885 42.059 -0.052 0.000 1.067 700 L HN 0.184 nan 8.230 nan 0.000 0.477 701 E N 0.763 120.929 120.200 -0.056 0.000 2.130 701 E HA -0.199 4.151 4.350 0.000 0.000 0.196 701 E C -0.537 176.051 176.600 -0.020 0.000 0.998 701 E CA 1.390 57.767 56.400 -0.037 0.000 0.806 701 E CB -1.396 28.282 29.700 -0.037 0.000 0.738 701 E HN 0.378 nan 8.360 nan 0.000 0.459 702 P HA -0.080 nan 4.420 nan 0.000 0.221 702 P C 1.304 178.599 177.300 -0.008 0.000 1.145 702 P CA 1.059 64.156 63.100 -0.006 0.000 0.795 702 P CB 0.047 31.746 31.700 -0.002 0.000 0.775 703 I N -2.123 118.440 120.570 -0.012 0.000 3.339 703 I HA 0.034 4.204 4.170 0.000 0.000 0.285 703 I C 2.308 178.419 176.117 -0.011 0.000 1.201 703 I CA 0.135 61.428 61.300 -0.011 0.000 1.434 703 I CB -0.086 37.907 38.000 -0.013 0.000 1.152 703 I HN -0.201 nan 8.210 nan 0.000 0.443 704 R N 1.766 122.257 120.500 -0.015 0.000 2.097 704 R HA -0.231 4.109 4.340 0.000 0.000 0.236 704 R C 2.041 178.336 176.300 -0.009 0.000 1.135 704 R CA 2.189 58.281 56.100 -0.013 0.000 0.934 704 R CB -0.674 29.617 30.300 -0.016 0.000 0.846 704 R HN 0.521 nan 8.270 nan 0.000 0.431 705 E N 0.755 120.951 120.200 -0.008 0.000 2.273 705 E HA -0.161 4.189 4.350 0.000 0.000 0.198 705 E C 1.253 177.851 176.600 -0.004 0.000 1.002 705 E CA 0.767 57.164 56.400 -0.005 0.000 0.828 705 E CB -0.140 29.558 29.700 -0.003 0.000 0.747 705 E HN 0.308 nan 8.360 nan 0.000 0.491 706 L N 0.799 122.019 121.223 -0.005 0.000 2.928 706 L HA 0.180 4.520 4.340 0.000 0.000 0.162 706 L C 0.150 177.017 176.870 -0.004 0.000 1.540 706 L CA 0.142 54.980 54.840 -0.004 0.000 1.836 706 L CB 0.055 42.111 42.059 -0.004 0.000 2.626 706 L HN 0.352 nan 8.230 nan 0.000 0.549 717 S N 2.591 118.291 115.700 -0.000 0.000 2.795 717 S HA 0.557 5.027 4.470 0.000 0.000 0.236 717 S C 1.078 175.679 174.600 0.001 0.000 0.973 717 S CA 1.085 59.285 58.200 0.000 0.000 0.982 717 S CB -0.142 63.058 63.200 0.000 0.000 0.786 717 S HN 2.587 nan 8.310 nan 0.000 0.538 718 A N 1.282 124.102 122.820 0.001 0.000 3.215 718 A HA 0.623 4.944 4.320 0.000 0.000 0.320 718 A C 0.155 177.740 177.584 0.002 0.000 1.084 718 A CA -0.668 51.369 52.037 0.001 0.000 0.969 718 A CB -0.641 18.360 19.000 0.001 0.000 1.064 718 A HN 0.685 nan 8.150 nan 0.000 0.513 719 M N -0.128 119.473 119.600 0.002 0.000 2.573 719 M HA 0.691 5.171 4.480 0.000 0.000 0.309 719 M C 0.548 176.851 176.300 0.005 0.000 1.202 719 M CA -0.828 54.473 55.300 0.003 0.000 0.975 719 M CB 0.779 33.380 32.600 0.002 0.000 1.600 719 M HN 0.465 nan 8.290 nan 0.000 0.479 720 R N 1.583 122.086 120.500 0.006 0.000 3.073 720 R HA 0.588 4.928 4.340 0.000 0.000 0.290 720 R C -0.803 175.505 176.300 0.013 0.000 1.130 720 R CA -0.042 56.063 56.100 0.009 0.000 1.186 720 R CB -0.139 30.167 30.300 0.010 0.000 1.166 720 R HN 0.863 nan 8.270 nan 0.000 0.563 721 A N 0.492 123.323 122.820 0.018 0.000 2.423 721 A HA 0.508 4.828 4.320 0.000 0.000 0.304 721 A C -0.075 177.533 177.584 0.040 0.000 1.104 721 A CA -1.262 50.790 52.037 0.026 0.000 0.757 721 A CB 0.846 19.860 19.000 0.024 0.000 1.313 721 A HN 0.695 nan 8.150 nan 0.000 0.423 722 I N 1.544 122.148 120.570 0.056 0.000 2.880 722 I HA 0.186 4.356 4.170 0.000 0.000 0.296 722 I C 0.968 177.155 176.117 0.116 0.000 1.220 722 I CA 0.722 62.080 61.300 0.096 0.000 1.435 722 I CB 0.131 38.219 38.000 0.146 0.000 1.339 722 I HN 0.765 nan 8.210 nan 0.000 0.583 723 T N 0.187 114.828 114.554 0.145 0.000 2.901 723 T HA 0.323 4.673 4.350 0.000 0.000 0.293 723 T C 0.510 175.343 174.700 0.222 0.000 1.084 723 T CA -0.895 61.284 62.100 0.132 0.000 1.008 723 T CB 1.852 70.769 68.868 0.081 0.000 1.170 723 T HN 0.633 nan 8.240 nan 0.000 0.509 724 E N -0.034 120.262 120.200 0.160 0.000 2.267 724 E HA -0.212 4.138 4.350 0.000 0.000 0.197 724 E C 1.860 178.666 176.600 0.343 0.000 0.998 724 E CA 0.955 57.490 56.400 0.225 0.000 0.830 724 E CB -0.047 29.733 29.700 0.133 0.000 0.751 724 E HN 0.664 nan 8.360 nan 0.000 0.491 725 Q N 1.482 121.396 119.800 0.191 0.000 2.096 725 Q HA -0.207 4.134 4.340 0.000 0.000 0.204 725 Q C 1.197 177.306 176.000 0.182 0.000 0.982 725 Q CA 1.987 57.875 55.803 0.142 0.000 0.850 725 Q CB -0.086 28.690 28.738 0.064 0.000 0.901 725 Q HN 0.183 nan 8.270 nan 0.000 0.422 726 D N -0.550 119.952 120.400 0.169 0.000 2.103 726 D HA -0.183 4.458 4.640 0.000 0.000 0.190 726 D C 1.558 177.880 176.300 0.038 0.000 0.997 726 D CA 1.472 55.516 54.000 0.072 0.000 0.833 726 D CB -0.506 40.312 40.800 0.029 0.000 0.961 726 D HN 0.292 nan 8.370 nan 0.000 0.447 727 F N 0.220 120.191 119.950 0.034 0.000 2.134 727 F HA -0.128 4.399 4.527 0.000 0.000 0.299 727 F C 2.456 178.215 175.800 -0.068 0.000 1.097 727 F CA 1.244 59.224 58.000 -0.033 0.000 1.264 727 F CB -0.698 38.253 39.000 -0.082 0.000 1.001 727 F HN 0.121 nan 8.300 nan 0.000 0.479 728 H N -1.728 117.439 119.070 0.161 0.000 2.421 728 H HA -0.129 4.427 4.556 0.000 0.000 0.298 728 H C 2.471 177.827 175.328 0.048 0.000 1.087 728 H CA 1.568 57.666 56.048 0.082 0.000 1.330 728 H CB -0.400 29.396 29.762 0.057 0.000 1.388 728 H HN 0.141 nan 8.280 nan 0.000 0.526 729 S N -0.822 114.959 115.700 0.133 0.000 2.371 729 S HA -0.129 4.341 4.470 0.000 0.000 0.224 729 S C 2.292 176.901 174.600 0.014 0.000 1.029 729 S CA 1.214 59.450 58.200 0.060 0.000 0.978 729 S CB -0.201 63.020 63.200 0.035 0.000 0.833 729 S HN 0.354 nan 8.310 nan 0.000 0.466 730 S N 1.509 117.191 115.700 -0.030 0.000 2.368 730 S HA 0.057 4.527 4.470 0.000 0.000 0.225 730 S C 1.623 176.219 174.600 -0.007 0.000 1.030 730 S CA 1.134 59.295 58.200 -0.064 0.000 0.999 730 S CB -0.523 62.566 63.200 -0.186 0.000 0.844 730 S HN 0.457 nan 8.310 nan 0.000 0.459 731 L N 1.399 122.626 121.223 0.006 0.000 2.556 731 L HA -0.192 4.149 4.340 0.000 0.000 0.230 731 L C 2.562 179.471 176.870 0.065 0.000 1.163 731 L CA 1.477 56.341 54.840 0.040 0.000 0.819 731 L CB -0.660 41.381 42.059 -0.030 0.000 0.939 731 L HN 0.384 nan 8.230 nan 0.000 0.452 732 K N 0.906 121.333 120.400 0.045 0.000 2.099 732 K HA 0.026 4.347 4.320 0.000 0.000 0.203 732 K C 1.811 178.432 176.600 0.035 0.000 1.047 732 K CA 0.966 57.279 56.287 0.043 0.000 0.963 732 K CB -0.433 32.088 32.500 0.035 0.000 0.759 732 K HN 0.526 nan 8.250 nan 0.000 0.451 733 R N 0.102 120.616 120.500 0.024 0.000 2.586 733 R HA 0.481 4.821 4.340 0.000 0.000 0.306 733 R C -0.387 175.923 176.300 0.016 0.000 1.079 733 R CA -0.060 56.049 56.100 0.014 0.000 1.083 733 R CB -0.413 29.888 30.300 0.003 0.000 1.306 733 R HN 0.294 nan 8.270 nan 0.000 0.567 734 I N 1.716 122.310 120.570 0.040 0.000 2.714 734 I HA 0.270 4.440 4.170 0.000 0.000 0.274 734 I C -0.479 175.679 176.117 0.068 0.000 1.261 734 I CA -0.729 60.602 61.300 0.052 0.000 1.008 734 I CB 0.754 38.805 38.000 0.085 0.000 1.289 734 I HN 0.079 nan 8.210 nan 0.000 0.529 735 R N 2.945 123.430 120.500 -0.023 0.000 2.541 735 R HA 0.572 4.912 4.340 0.000 0.000 0.254 735 R C 0.390 176.490 176.300 -0.334 0.000 1.130 735 R CA -0.750 55.286 56.100 -0.108 0.000 1.152 735 R CB 0.686 30.949 30.300 -0.062 0.000 1.222 735 R HN 0.435 nan 8.270 nan 0.000 0.579 736 R N -0.103 120.127 120.500 -0.449 0.000 2.944 736 R HA 0.020 4.360 4.340 0.000 0.000 0.279 736 R C 0.741 176.888 176.300 -0.255 0.000 1.048 736 R CA 0.677 56.473 56.100 -0.506 0.000 1.196 736 R CB 0.143 30.243 30.300 -0.334 0.000 1.134 736 R HN 0.756 nan 8.270 nan 0.000 0.525 737 S N -1.939 113.645 115.700 -0.192 0.000 3.082 737 S HA 0.242 4.712 4.470 0.000 0.000 0.253 737 S C -0.645 173.922 174.600 -0.055 0.000 0.961 737 S CA -0.700 57.438 58.200 -0.102 0.000 1.129 737 S CB 0.473 63.620 63.200 -0.089 0.000 1.083 737 S HN 0.185 nan 8.310 nan 0.000 0.605 738 V N 1.740 121.624 119.914 -0.050 0.000 2.577 738 V HA 0.786 4.906 4.120 0.000 0.000 0.294 738 V C 0.258 176.361 176.094 0.015 0.000 1.052 738 V CA -0.550 61.754 62.300 0.007 0.000 0.891 738 V CB 0.900 32.734 31.823 0.018 0.000 1.017 738 V HN 0.589 nan 8.190 nan 0.000 0.436 739 A N 5.994 128.832 122.820 0.030 0.000 2.304 739 A HA 0.753 5.073 4.320 0.000 0.000 0.271 739 A C -1.631 175.987 177.584 0.057 0.000 1.091 739 A CA -1.322 50.732 52.037 0.028 0.000 0.812 739 A CB 0.492 19.503 19.000 0.017 0.000 1.056 739 A HN 0.640 nan 8.150 nan 0.000 0.489 740 P HA -0.100 nan 4.420 nan 0.000 0.223 740 P C 1.081 178.417 177.300 0.059 0.000 1.151 740 P CA 1.121 64.259 63.100 0.064 0.000 0.787 740 P CB 0.157 31.885 31.700 0.048 0.000 0.788 741 Q N -0.521 119.301 119.800 0.036 0.000 2.030 741 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 741 Q C 2.234 178.238 176.000 0.007 0.000 0.986 741 Q CA 2.207 58.020 55.803 0.016 0.000 0.843 741 Q CB -0.870 27.869 28.738 0.002 0.000 0.904 741 Q HN 0.218 nan 8.270 nan 0.000 0.420 742 S N 0.995 116.706 115.700 0.019 0.000 2.359 742 S HA -0.127 4.343 4.470 0.000 0.000 0.224 742 S C 1.951 176.605 174.600 0.089 0.000 1.035 742 S CA 1.084 59.276 58.200 -0.013 0.000 1.018 742 S CB -0.387 62.871 63.200 0.097 0.000 0.876 742 S HN 0.259 nan 8.310 nan 0.000 0.448 743 L N 1.875 123.248 121.223 0.251 0.000 2.187 743 L HA -0.136 4.204 4.340 0.000 0.000 0.213 743 L C 2.519 179.513 176.870 0.206 0.000 1.100 743 L CA 0.821 55.867 54.840 0.343 0.000 0.765 743 L CB -0.595 41.599 42.059 0.226 0.000 0.904 743 L HN 0.350 nan 8.230 nan 0.000 0.437 744 N N -0.297 118.464 118.700 0.102 0.000 2.171 744 N HA -0.121 4.619 4.740 0.000 0.000 0.184 744 N C 1.906 177.435 175.510 0.033 0.000 1.021 744 N CA 1.460 54.545 53.050 0.059 0.000 0.854 744 N CB 0.177 38.684 38.487 0.033 0.000 0.994 744 N HN 0.192 nan 8.380 nan 0.000 0.426 745 S N -0.179 115.499 115.700 -0.038 0.000 2.368 745 S HA -0.071 4.399 4.470 0.000 0.000 0.224 745 S C 1.865 176.430 174.600 -0.058 0.000 1.029 745 S CA 0.852 58.988 58.200 -0.106 0.000 0.988 745 S CB -0.487 62.544 63.200 -0.282 0.000 0.838 745 S HN 0.430 nan 8.310 nan 0.000 0.462 746 Y N 1.897 122.241 120.300 0.072 0.000 2.114 746 Y HA -0.111 4.440 4.550 0.000 0.000 0.284 746 Y C 2.800 178.700 175.900 -0.000 0.000 1.143 746 Y CA 0.999 59.148 58.100 0.083 0.000 1.135 746 Y CB -0.233 38.285 38.460 0.096 0.000 0.980 746 Y HN 0.099 nan 8.280 nan 0.000 0.499 747 E N 0.542 120.811 120.200 0.115 0.000 2.130 747 E HA -0.236 4.115 4.350 0.000 0.000 0.196 747 E C 2.346 178.981 176.600 0.059 0.000 0.998 747 E CA 1.786 58.201 56.400 0.025 0.000 0.806 747 E CB -0.485 29.247 29.700 0.052 0.000 0.738 747 E HN 0.544 nan 8.360 nan 0.000 0.459 748 K N -0.347 120.106 120.400 0.088 0.000 2.283 748 K HA -0.123 4.198 4.320 0.000 0.000 0.202 748 K C 1.805 178.467 176.600 0.104 0.000 1.048 748 K CA 1.199 57.532 56.287 0.075 0.000 0.948 748 K CB -0.899 31.640 32.500 0.065 0.000 0.742 748 K HN 0.256 nan 8.250 nan 0.000 0.458 749 W N 0.756 122.035 121.300 -0.034 0.000 2.588 749 W HA 0.349 5.009 4.660 0.001 0.000 0.277 749 W C 1.718 178.242 176.519 0.010 0.000 1.221 749 W CA 0.887 58.199 57.345 -0.055 0.000 1.355 749 W CB -0.027 29.367 29.460 -0.111 0.000 1.083 749 W HN 0.454 nan 8.180 nan 0.000 0.581 750 S N 0.000 115.897 115.700 0.329 0.000 2.498 750 S HA 0.000 4.470 4.470 0.000 0.000 0.327 750 S CA 0.000 58.366 58.200 0.276 0.000 1.107 750 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 750 S HN 0.000 nan 8.310 nan 0.000 0.517