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 3e7v_1_A DATA FIRST_RESID 471 DATA SEQUENCE GPVPFSHCLP TEKLQRCEKI GEGVFGEVFQ TIADHTPVAI KIIAIEGPDL DATA SEQUENCE VNGSHQKTFE EILPEIIISK ELSLLSGEVC NRTEGFIGLN SVHCVQGSYP DATA SEQUENCE PLLLKAWDHY NSTKGSANDR PDFFKDDQLF IVLEFEFGGI DLEQMRTKLS DATA SEQUENCE SLATAKSILH QLTASLAVAE ASLRFEHRDL HWGNVLLKKT SLKKLHYTLN DATA SEQUENCE GKSSTIPSCG LQVSIIDYTL SRLERDGIVV FCDVSMDEDL FTGDGDYQFD DATA SEQUENCE IYRLMKKENN NRWGEYHPYS NVLWLHYLTD KMLKQMTFKT KCNTPAMKQI DATA SEQUENCE KRKIQEFHRT MLNFSSATDL LCQHSLFK 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 471 G HA2 0.000 nan 3.960 nan 0.000 0.244 471 G HA3 0.000 4.667 3.960 1.178 0.000 0.244 471 G C 0.000 174.838 174.900 -0.103 0.000 0.946 471 G CA 0.000 45.043 45.100 -0.096 0.000 0.502 472 P HA 0.508 nan 4.420 nan 0.000 0.273 472 P C 0.093 177.331 177.300 -0.102 0.000 1.250 472 P CA -0.288 62.756 63.100 -0.094 0.000 0.793 472 P CB 1.086 32.738 31.700 -0.079 0.000 1.011 473 V N -3.364 116.479 119.914 -0.119 0.000 2.850 473 V HA 0.593 5.420 4.120 1.178 0.000 0.315 473 V C -2.521 173.515 176.094 -0.097 0.000 1.064 473 V CA -2.669 59.542 62.300 -0.148 0.000 0.979 473 V CB 1.017 32.667 31.823 -0.289 0.000 1.039 473 V HN 0.443 nan 8.190 nan 0.000 0.452 474 P HA 0.249 nan 4.420 nan 0.000 0.274 474 P C 0.399 177.707 177.300 0.013 0.000 1.246 474 P CA -0.139 62.965 63.100 0.007 0.000 0.795 474 P CB 0.575 32.298 31.700 0.039 0.000 1.006 475 F N 0.982 120.904 119.950 -0.047 0.000 2.120 475 F HA -0.253 4.981 4.527 1.178 0.000 0.300 475 F C 2.667 178.403 175.800 -0.107 0.000 1.095 475 F CA 2.696 60.631 58.000 -0.107 0.000 1.249 475 F CB -1.063 37.834 39.000 -0.173 0.000 0.995 475 F HN 0.307 nan 8.300 nan 0.000 0.480 476 S N -1.303 114.471 115.700 0.123 0.000 2.402 476 S HA -0.366 4.811 4.470 1.178 0.000 0.233 476 S C 1.865 176.466 174.600 0.001 0.000 1.030 476 S CA 1.661 59.882 58.200 0.034 0.000 1.003 476 S CB -1.143 62.071 63.200 0.024 0.000 0.813 476 S HN 0.617 nan 8.310 nan 0.000 0.477 477 H N 0.739 119.763 119.070 -0.075 0.000 2.290 477 H HA -0.049 5.213 4.556 1.178 0.000 0.298 477 H C 2.096 177.308 175.328 -0.194 0.000 1.087 477 H CA 2.119 58.092 56.048 -0.125 0.000 1.291 477 H CB -0.848 28.828 29.762 -0.144 0.000 1.369 477 H HN 0.486 nan 8.280 nan 0.000 0.492 478 C N -0.246 118.911 119.300 -0.239 0.000 2.486 478 C HA 0.147 5.314 4.460 1.178 0.000 0.279 478 C C 1.118 175.993 174.990 -0.190 0.000 1.302 478 C CA 0.306 59.128 59.018 -0.326 0.000 1.720 478 C CB -0.425 27.156 27.740 -0.265 0.000 2.030 478 C HN 0.411 nan 8.230 nan 0.000 0.490 479 L N 1.982 123.145 121.223 -0.099 0.000 2.495 479 L HA 0.311 5.358 4.340 1.178 0.000 0.248 479 L C -2.189 174.631 176.870 -0.083 0.000 1.229 479 L CA -1.234 53.556 54.840 -0.083 0.000 0.942 479 L CB 0.783 42.803 42.059 -0.064 0.000 1.242 479 L HN 0.127 nan 8.230 nan 0.000 0.484 480 P HA 0.135 nan 4.420 nan 0.000 0.277 480 P C 0.689 177.943 177.300 -0.076 0.000 1.276 480 P CA -0.259 62.795 63.100 -0.077 0.000 0.788 480 P CB 0.912 32.564 31.700 -0.080 0.000 1.114 481 T N -0.003 114.513 114.554 -0.065 0.000 2.720 481 T HA -0.167 4.890 4.350 1.178 0.000 0.268 481 T C 1.424 176.086 174.700 -0.063 0.000 1.037 481 T CA 1.965 64.025 62.100 -0.066 0.000 1.144 481 T CB -0.567 68.270 68.868 -0.051 0.000 0.864 481 T HN 0.499 nan 8.240 nan 0.000 0.444 482 E N 1.166 121.335 120.200 -0.051 0.000 2.107 482 E HA 0.022 5.079 4.350 1.178 0.000 0.191 482 E C 2.102 178.675 176.600 -0.046 0.000 0.982 482 E CA 0.822 57.197 56.400 -0.041 0.000 0.809 482 E CB -0.216 29.468 29.700 -0.025 0.000 0.756 482 E HN 0.389 nan 8.360 nan 0.000 0.459 483 K N 0.409 120.777 120.400 -0.053 0.000 2.026 483 K HA -0.040 4.987 4.320 1.178 0.000 0.208 483 K C 1.999 178.550 176.600 -0.081 0.000 1.048 483 K CA 0.917 57.169 56.287 -0.058 0.000 0.929 483 K CB -0.177 32.284 32.500 -0.066 0.000 0.713 483 K HN 0.062 nan 8.250 nan 0.000 0.439 484 L N 0.722 121.880 121.223 -0.109 0.000 2.042 484 L HA -0.252 4.795 4.340 1.178 0.000 0.210 484 L C 2.409 179.209 176.870 -0.117 0.000 1.076 484 L CA 1.407 56.156 54.840 -0.152 0.000 0.749 484 L CB -0.313 41.641 42.059 -0.174 0.000 0.893 484 L HN 0.317 nan 8.230 nan 0.000 0.432 485 Q N -0.423 119.327 119.800 -0.084 0.000 2.291 485 Q HA -0.150 4.897 4.340 1.178 0.000 0.205 485 Q C 1.824 177.793 176.000 -0.051 0.000 0.970 485 Q CA 0.978 56.743 55.803 -0.063 0.000 0.876 485 Q CB 0.070 28.777 28.738 -0.052 0.000 0.935 485 Q HN 0.462 nan 8.270 nan 0.000 0.455 486 R N -0.878 119.593 120.500 -0.048 0.000 2.334 486 R HA 0.166 5.213 4.340 1.178 0.000 0.216 486 R C 0.041 176.331 176.300 -0.016 0.000 0.905 486 R CA -0.378 55.700 56.100 -0.036 0.000 1.064 486 R CB 0.394 30.672 30.300 -0.036 0.000 1.046 486 R HN 0.069 nan 8.270 nan 0.000 0.508 487 C N 2.326 121.614 119.300 -0.020 0.000 2.648 487 C HA 0.097 5.264 4.460 1.178 0.000 0.419 487 C C 0.373 175.436 174.990 0.121 0.000 1.352 487 C CA -0.033 59.006 59.018 0.034 0.000 1.816 487 C CB -0.512 27.167 27.740 -0.103 0.000 2.598 487 C HN 0.401 nan 8.230 nan 0.000 0.598 488 E N 1.526 121.851 120.200 0.209 0.000 2.234 488 E HA 0.290 5.347 4.350 1.178 0.000 0.266 488 E C -0.728 176.075 176.600 0.338 0.000 0.877 488 E CA -0.679 55.864 56.400 0.239 0.000 0.758 488 E CB 1.444 31.227 29.700 0.138 0.000 1.170 488 E HN 0.534 nan 8.360 nan 0.000 0.415 489 K N 3.636 124.232 120.400 0.327 0.000 2.368 489 K HA 0.127 5.154 4.320 1.178 0.000 0.282 489 K C 0.583 177.214 176.600 0.051 0.000 1.035 489 K CA 0.130 56.406 56.287 -0.018 0.000 0.973 489 K CB 0.371 32.723 32.500 -0.246 0.000 0.957 489 K HN 0.697 nan 8.250 nan 0.000 0.474 490 I N 0.225 120.765 120.570 -0.051 0.000 4.288 490 I HA 0.420 5.297 4.170 1.178 0.000 0.331 490 I C 0.513 176.664 176.117 0.057 0.000 1.322 490 I CA -0.476 60.880 61.300 0.094 0.000 1.149 490 I CB 0.961 39.051 38.000 0.151 0.000 1.112 490 I HN 0.625 nan 8.210 nan 0.000 0.403 491 G N 1.559 110.250 108.800 -0.181 0.000 2.451 491 G HA2 0.542 5.209 3.960 1.178 0.000 0.292 491 G HA3 0.542 5.209 3.960 1.178 0.000 0.292 491 G C -1.966 172.763 174.900 -0.285 0.000 1.427 491 G CA -0.333 44.676 45.100 -0.152 0.000 0.792 491 G HN 0.458 nan 8.290 nan 0.000 0.498 492 E N -1.590 118.503 120.200 -0.178 0.000 2.437 492 E HA 0.748 5.805 4.350 1.178 0.000 0.280 492 E C -0.303 176.028 176.600 -0.448 0.000 1.044 492 E CA -0.818 55.405 56.400 -0.296 0.000 0.826 492 E CB 1.701 31.209 29.700 -0.320 0.000 1.358 492 E HN 1.584 nan 8.360 nan 0.000 0.459 493 G N -0.339 107.843 108.800 -1.030 0.000 2.645 493 G HA2 0.370 5.037 3.960 1.178 0.000 0.292 493 G HA3 0.370 5.037 3.960 1.178 0.000 0.292 493 G C 0.289 174.758 174.900 -0.719 0.000 1.415 493 G CA -0.307 44.234 45.100 -0.932 0.000 0.785 493 G HN 0.337 nan 8.290 nan 0.000 0.483 494 V N 0.439 120.151 119.914 -0.338 0.000 2.380 494 V HA -0.193 4.634 4.120 1.178 0.000 0.251 494 V C 2.638 178.687 176.094 -0.075 0.000 1.063 494 V CA 2.897 65.115 62.300 -0.135 0.000 1.055 494 V CB -1.346 30.457 31.823 -0.032 0.000 0.657 494 V HN 0.659 nan 8.190 nan 0.000 0.455 495 F N 0.528 120.527 119.950 0.081 0.000 2.236 495 F HA 0.305 5.537 4.527 1.174 0.000 0.302 495 F C 1.256 177.140 175.800 0.139 0.000 1.073 495 F CA 0.861 58.918 58.000 0.095 0.000 1.336 495 F CB -0.642 38.405 39.000 0.077 0.000 1.040 495 F HN 0.285 nan 8.300 nan 0.000 0.507 496 G N -0.096 108.729 108.800 0.043 0.000 2.240 496 G HA2 0.170 4.837 3.960 1.178 0.000 0.199 496 G HA3 0.170 4.837 3.960 1.178 0.000 0.199 496 G C -1.592 173.378 174.900 0.116 0.000 1.342 496 G CA -0.489 44.767 45.100 0.260 0.000 1.145 496 G HN 0.215 nan 8.290 nan 0.000 0.477 497 E N -0.638 119.793 120.200 0.386 0.000 2.317 497 E HA 0.640 5.697 4.350 1.178 0.000 0.270 497 E C -1.132 175.556 176.600 0.146 0.000 0.885 497 E CA -0.669 55.828 56.400 0.160 0.000 0.760 497 E CB 2.614 32.453 29.700 0.232 0.000 1.227 497 E HN 0.662 nan 8.360 nan 0.000 0.434 498 V N 2.492 122.296 119.914 -0.183 0.000 2.531 498 V HA 0.498 5.325 4.120 1.178 0.000 0.301 498 V C -0.938 174.933 176.094 -0.372 0.000 1.034 498 V CA -0.731 61.521 62.300 -0.081 0.000 0.865 498 V CB 0.781 32.646 31.823 0.070 0.000 0.995 498 V HN 0.489 nan 8.190 nan 0.000 0.424 499 F N 2.620 122.663 119.950 0.154 0.000 2.532 499 F HA 0.595 5.830 4.527 1.179 0.000 0.321 499 F C 0.370 176.252 175.800 0.136 0.000 1.089 499 F CA -0.745 57.330 58.000 0.125 0.000 0.926 499 F CB 2.002 41.062 39.000 0.100 0.000 1.168 499 F HN 0.557 nan 8.300 nan 0.000 0.459 500 Q N 0.764 120.731 119.800 0.278 0.000 2.230 500 Q HA 0.757 5.804 4.340 1.178 0.000 0.248 500 Q C -0.712 175.359 176.000 0.118 0.000 0.915 500 Q CA -0.578 55.332 55.803 0.177 0.000 0.900 500 Q CB 2.356 31.134 28.738 0.066 0.000 1.229 500 Q HN 0.721 nan 8.270 nan 0.000 0.439 501 T N 0.664 115.252 114.554 0.056 0.000 2.637 501 T HA 0.515 5.572 4.350 1.178 0.000 0.303 501 T C -1.577 173.112 174.700 -0.017 0.000 1.288 501 T CA -0.631 61.478 62.100 0.014 0.000 1.040 501 T CB 1.413 70.296 68.868 0.024 0.000 1.644 501 T HN 0.551 nan 8.240 nan 0.000 0.480 502 I N 1.986 122.549 120.570 -0.012 0.000 2.436 502 I HA 0.673 5.550 4.170 1.178 0.000 0.289 502 I C -0.226 175.902 176.117 0.018 0.000 1.010 502 I CA -0.797 60.502 61.300 -0.001 0.000 1.098 502 I CB 1.054 39.050 38.000 -0.008 0.000 1.266 502 I HN 0.783 nan 8.210 nan 0.000 0.434 503 A N 4.810 127.649 122.820 0.031 0.000 2.332 503 A HA 0.560 5.587 4.320 1.178 0.000 0.300 503 A C -0.223 177.378 177.584 0.029 0.000 1.153 503 A CA -0.411 51.639 52.037 0.022 0.000 0.764 503 A CB 0.440 19.452 19.000 0.020 0.000 1.174 503 A HN 0.802 nan 8.150 nan 0.000 0.467 504 D N 2.713 123.120 120.400 0.012 0.000 2.735 504 D HA -0.197 5.150 4.640 1.178 0.000 0.235 504 D C 0.298 176.622 176.300 0.039 0.000 1.175 504 D CA 1.935 55.909 54.000 -0.043 0.000 0.683 504 D CB -1.598 39.161 40.800 -0.068 0.000 1.008 504 D HN 1.038 nan 8.370 nan 0.000 0.416 505 H N -2.974 116.087 119.070 -0.014 0.000 2.958 505 H HA -0.187 5.076 4.556 1.178 0.000 0.274 505 H C -0.218 175.104 175.328 -0.010 0.000 1.184 505 H CA 1.089 57.129 56.048 -0.014 0.000 1.143 505 H CB -1.328 28.427 29.762 -0.011 0.000 1.297 505 H HN 0.199 nan 8.280 nan 0.000 0.356 506 T N 1.911 116.529 114.554 0.105 0.000 2.841 506 T HA 0.272 5.329 4.350 1.178 0.000 0.285 506 T C -2.473 172.251 174.700 0.040 0.000 0.991 506 T CA -1.278 60.863 62.100 0.069 0.000 0.966 506 T CB 2.642 71.551 68.868 0.069 0.000 0.962 506 T HN -0.008 nan 8.240 nan 0.000 0.438 507 P HA 0.266 nan 4.420 nan 0.000 0.267 507 P C -0.544 176.806 177.300 0.084 0.000 1.205 507 P CA -0.232 62.833 63.100 -0.058 0.000 0.765 507 P CB 0.688 32.241 31.700 -0.246 0.000 0.828 508 V N -0.191 119.780 119.914 0.096 0.000 3.102 508 V HA 0.943 5.770 4.120 1.178 0.000 0.312 508 V C -0.827 175.431 176.094 0.273 0.000 1.135 508 V CA -1.527 60.898 62.300 0.208 0.000 1.022 508 V CB 1.775 33.685 31.823 0.146 0.000 1.056 508 V HN 0.642 nan 8.190 nan 0.000 0.436 509 A N 3.265 126.295 122.820 0.350 0.000 2.330 509 A HA 0.908 5.935 4.320 1.178 0.000 0.327 509 A C -0.750 177.038 177.584 0.340 0.000 1.155 509 A CA -0.697 51.554 52.037 0.356 0.000 0.803 509 A CB 1.052 20.265 19.000 0.355 0.000 1.208 509 A HN 0.821 nan 8.150 nan 0.000 0.477 510 I N 2.106 122.869 120.570 0.322 0.000 2.410 510 I HA 0.340 5.217 4.170 1.178 0.000 0.286 510 I C -0.050 176.278 176.117 0.352 0.000 1.009 510 I CA -0.322 61.160 61.300 0.304 0.000 1.111 510 I CB 1.563 39.718 38.000 0.258 0.000 1.262 510 I HN 0.773 nan 8.210 nan 0.000 0.443 511 K N 7.621 128.219 120.400 0.329 0.000 2.213 511 K HA 0.651 5.678 4.320 1.178 0.000 0.270 511 K C -1.141 175.632 176.600 0.288 0.000 1.002 511 K CA -0.436 56.028 56.287 0.295 0.000 0.868 511 K CB 1.222 33.855 32.500 0.222 0.000 1.093 511 K HN 0.542 nan 8.250 nan 0.000 0.454 512 I N 6.606 127.397 120.570 0.368 0.000 2.410 512 I HA 0.338 5.215 4.170 1.178 0.000 0.286 512 I C -0.602 175.783 176.117 0.447 0.000 1.009 512 I CA -0.857 60.668 61.300 0.374 0.000 1.111 512 I CB 1.501 39.736 38.000 0.392 0.000 1.262 512 I HN 0.488 nan 8.210 nan 0.000 0.443 513 I N 5.428 126.241 120.570 0.404 0.000 2.389 513 I HA 0.481 5.358 4.170 1.178 0.000 0.288 513 I C 0.472 176.799 176.117 0.350 0.000 0.999 513 I CA -0.634 60.890 61.300 0.373 0.000 1.129 513 I CB 1.938 40.083 38.000 0.241 0.000 1.288 513 I HN 0.596 nan 8.210 nan 0.000 0.444 514 A N 7.935 130.904 122.820 0.249 0.000 2.454 514 A HA 0.628 5.655 4.320 1.178 0.000 0.260 514 A C -0.209 177.309 177.584 -0.109 0.000 1.106 514 A CA 0.001 51.898 52.037 -0.234 0.000 0.780 514 A CB -0.096 18.733 19.000 -0.286 0.000 1.044 514 A HN 0.758 nan 8.150 nan 0.000 0.498 515 I N -1.567 118.883 120.570 -0.201 0.000 2.785 515 I HA 0.718 5.595 4.170 1.178 0.000 0.302 515 I C 0.276 176.356 176.117 -0.062 0.000 1.069 515 I CA -0.761 60.508 61.300 -0.052 0.000 1.045 515 I CB 2.000 40.019 38.000 0.032 0.000 1.236 515 I HN 0.684 nan 8.210 nan 0.000 0.429 516 E N 1.050 121.253 120.200 0.004 0.000 4.028 516 E HA -0.146 4.911 4.350 1.178 0.000 0.343 516 E C 0.403 177.012 176.600 0.016 0.000 0.700 516 E CA 1.141 57.548 56.400 0.012 0.000 1.288 516 E CB -1.639 28.062 29.700 0.002 0.000 1.677 516 E HN 1.083 nan 8.360 nan 0.000 0.424 517 G N 0.964 109.782 108.800 0.031 0.000 2.477 517 G HA2 0.467 5.134 3.960 1.178 0.000 0.304 517 G HA3 0.467 5.134 3.960 1.178 0.000 0.304 517 G C -1.235 173.728 174.900 0.106 0.000 1.175 517 G CA -0.506 44.636 45.100 0.071 0.000 0.907 517 G HN -0.114 nan 8.290 nan 0.000 0.509 518 P HA 0.078 nan 4.420 nan 0.000 0.235 518 P C -0.198 177.185 177.300 0.138 0.000 1.177 518 P CA 0.246 63.410 63.100 0.107 0.000 0.785 518 P CB 0.479 32.223 31.700 0.074 0.000 0.885 519 D N 0.852 121.343 120.400 0.151 0.000 2.341 519 D HA 0.148 5.495 4.640 1.178 0.000 0.245 519 D C 0.640 176.998 176.300 0.096 0.000 1.106 519 D CA -0.133 53.926 54.000 0.098 0.000 0.905 519 D CB 1.322 42.202 40.800 0.132 0.000 1.202 519 D HN 0.049 nan 8.370 nan 0.000 0.426 520 L N 1.300 122.499 121.223 -0.039 0.000 2.416 520 L HA 0.156 5.203 4.340 1.178 0.000 0.272 520 L C -0.034 176.803 176.870 -0.054 0.000 1.161 520 L CA -0.251 54.532 54.840 -0.094 0.000 0.845 520 L CB 0.684 42.623 42.059 -0.199 0.000 1.119 520 L HN -0.000 nan 8.230 nan 0.000 0.464 521 V N 3.238 123.183 119.914 0.052 0.000 2.483 521 V HA 0.268 5.095 4.120 1.178 0.000 0.297 521 V C -0.140 176.007 176.094 0.088 0.000 1.027 521 V CA -0.829 61.573 62.300 0.170 0.000 0.855 521 V CB 1.492 33.516 31.823 0.335 0.000 0.995 521 V HN 0.897 nan 8.190 nan 0.000 0.424 522 N N 3.847 122.585 118.700 0.064 0.000 2.721 522 N HA -0.221 5.226 4.740 1.178 0.000 0.249 522 N C 1.152 176.657 175.510 -0.008 0.000 1.072 522 N CA 1.626 54.697 53.050 0.036 0.000 0.710 522 N CB -1.162 37.355 38.487 0.050 0.000 0.993 522 N HN 1.618 nan 8.380 nan 0.000 0.547 523 G N -2.812 105.962 108.800 -0.044 0.000 2.176 523 G HA2 -0.277 4.390 3.960 1.178 0.000 0.253 523 G HA3 -0.277 4.390 3.960 1.178 0.000 0.253 523 G C 0.001 174.844 174.900 -0.094 0.000 0.979 523 G CA 0.544 45.601 45.100 -0.072 0.000 0.641 523 G HN 0.651 nan 8.290 nan 0.000 0.530 524 S N -0.123 115.530 115.700 -0.080 0.000 2.599 524 S HA 0.660 5.837 4.470 1.178 0.000 0.287 524 S C -0.337 174.206 174.600 -0.094 0.000 1.105 524 S CA -0.856 57.292 58.200 -0.086 0.000 0.899 524 S CB 1.269 64.465 63.200 -0.006 0.000 1.100 524 S HN 0.346 nan 8.310 nan 0.000 0.482 525 H N 1.593 120.678 119.070 0.025 0.000 2.852 525 H HA 0.114 5.376 4.556 1.177 0.000 0.362 525 H C 0.384 175.745 175.328 0.055 0.000 1.122 525 H CA 0.456 56.526 56.048 0.036 0.000 1.419 525 H CB 0.371 30.147 29.762 0.022 0.000 1.401 525 H HN 0.525 nan 8.280 nan 0.000 0.609 526 Q N 1.965 121.892 119.800 0.212 0.000 2.352 526 Q HA 0.082 5.129 4.340 1.178 0.000 0.260 526 Q C 0.311 176.376 176.000 0.108 0.000 0.976 526 Q CA -0.419 55.474 55.803 0.150 0.000 0.881 526 Q CB 0.898 29.716 28.738 0.134 0.000 1.235 526 Q HN 0.276 nan 8.270 nan 0.000 0.419 527 K N 1.589 122.040 120.400 0.085 0.000 2.319 527 K HA 0.100 5.127 4.320 1.178 0.000 0.265 527 K C 0.302 176.928 176.600 0.042 0.000 1.000 527 K CA -0.006 56.311 56.287 0.049 0.000 0.943 527 K CB 0.379 32.899 32.500 0.034 0.000 0.950 527 K HN 0.741 nan 8.250 nan 0.000 0.485 528 T N -1.917 112.654 114.554 0.028 0.000 2.847 528 T HA 0.159 5.216 4.350 1.178 0.000 0.279 528 T C 1.280 176.018 174.700 0.064 0.000 0.984 528 T CA -0.685 61.445 62.100 0.050 0.000 0.988 528 T CB 0.343 69.234 68.868 0.039 0.000 1.040 528 T HN 0.418 nan 8.240 nan 0.000 0.528 529 F N 1.891 121.830 119.950 -0.018 0.000 2.120 529 F HA -0.078 5.160 4.527 1.186 0.000 0.300 529 F C 2.742 178.532 175.800 -0.017 0.000 1.095 529 F CA 2.666 60.655 58.000 -0.017 0.000 1.249 529 F CB -1.056 37.931 39.000 -0.022 0.000 0.995 529 F HN 0.865 nan 8.300 nan 0.000 0.480 530 E N 0.271 120.440 120.200 -0.052 0.000 2.110 530 E HA -0.235 4.822 4.350 1.178 0.000 0.193 530 E C 1.896 178.382 176.600 -0.191 0.000 0.988 530 E CA 1.597 57.923 56.400 -0.124 0.000 0.804 530 E CB -1.046 28.651 29.700 -0.004 0.000 0.745 530 E HN 0.737 nan 8.360 nan 0.000 0.458 531 E N -0.616 119.502 120.200 -0.137 0.000 2.347 531 E HA -0.001 5.056 4.350 1.178 0.000 0.196 531 E C 1.738 178.246 176.600 -0.153 0.000 1.008 531 E CA 0.556 56.880 56.400 -0.127 0.000 0.852 531 E CB 0.148 29.805 29.700 -0.071 0.000 0.783 531 E HN 0.475 nan 8.360 nan 0.000 0.505 532 I N 0.265 120.702 120.570 -0.222 0.000 3.645 532 I HA -0.064 4.813 4.170 1.178 0.000 0.300 532 I C 1.975 177.922 176.117 -0.283 0.000 1.260 532 I CA 0.302 61.477 61.300 -0.208 0.000 1.365 532 I CB -0.362 37.535 38.000 -0.172 0.000 1.077 532 I HN 0.154 nan 8.210 nan 0.000 0.439 533 L N 2.525 123.488 121.223 -0.433 0.000 2.079 533 L HA -0.092 4.955 4.340 1.178 0.000 0.210 533 L C -0.489 176.270 176.870 -0.184 0.000 1.081 533 L CA 2.442 57.040 54.840 -0.403 0.000 0.752 533 L CB -1.638 40.166 42.059 -0.425 0.000 0.896 533 L HN 0.086 nan 8.230 nan 0.000 0.433 534 P HA -0.201 nan 4.420 nan 0.000 0.216 534 P C 1.465 178.756 177.300 -0.015 0.000 1.153 534 P CA 1.398 64.459 63.100 -0.064 0.000 0.848 534 P CB 0.028 31.685 31.700 -0.073 0.000 0.787 535 E N -0.286 119.904 120.200 -0.017 0.000 2.110 535 E HA -0.162 4.895 4.350 1.178 0.000 0.193 535 E C 1.904 178.552 176.600 0.081 0.000 0.988 535 E CA 0.923 57.354 56.400 0.053 0.000 0.804 535 E CB -0.484 29.229 29.700 0.022 0.000 0.745 535 E HN 0.137 nan 8.360 nan 0.000 0.458 536 I N 0.792 121.367 120.570 0.008 0.000 2.142 536 I HA -0.299 4.578 4.170 1.178 0.000 0.240 536 I C 2.418 178.546 176.117 0.019 0.000 1.078 536 I CA 1.055 62.362 61.300 0.012 0.000 1.343 536 I CB -0.241 37.734 38.000 -0.041 0.000 1.046 536 I HN 0.188 nan 8.210 nan 0.000 0.405 537 I N 0.639 121.205 120.570 -0.007 0.000 2.163 537 I HA -0.322 4.555 4.170 1.178 0.000 0.243 537 I C 2.474 178.584 176.117 -0.013 0.000 1.085 537 I CA 1.762 63.056 61.300 -0.010 0.000 1.347 537 I CB -0.305 37.687 38.000 -0.014 0.000 1.044 537 I HN 0.167 nan 8.210 nan 0.000 0.408 538 I N 0.032 120.604 120.570 0.003 0.000 2.252 538 I HA -0.255 4.622 4.170 1.178 0.000 0.245 538 I C 2.600 178.643 176.117 -0.123 0.000 1.102 538 I CA 1.180 62.449 61.300 -0.052 0.000 1.385 538 I CB -0.323 37.691 38.000 0.022 0.000 1.064 538 I HN 0.166 nan 8.210 nan 0.000 0.414 539 S N 0.828 116.587 115.700 0.099 0.000 2.370 539 S HA -0.196 4.981 4.470 1.178 0.000 0.226 539 S C 1.928 176.581 174.600 0.088 0.000 1.033 539 S CA 1.333 59.688 58.200 0.258 0.000 1.011 539 S CB -0.233 63.254 63.200 0.478 0.000 0.852 539 S HN 0.400 nan 8.310 nan 0.000 0.457 540 K N 0.946 121.362 120.400 0.027 0.000 2.026 540 K HA -0.075 4.952 4.320 1.178 0.000 0.208 540 K C 2.225 178.788 176.600 -0.062 0.000 1.048 540 K CA 1.100 57.379 56.287 -0.013 0.000 0.929 540 K CB -0.161 32.327 32.500 -0.020 0.000 0.713 540 K HN 0.238 nan 8.250 nan 0.000 0.439 541 E N 1.170 121.307 120.200 -0.105 0.000 2.058 541 E HA -0.169 4.888 4.350 1.178 0.000 0.194 541 E C 2.160 178.613 176.600 -0.244 0.000 0.997 541 E CA 1.133 57.439 56.400 -0.156 0.000 0.801 541 E CB -0.282 29.319 29.700 -0.165 0.000 0.746 541 E HN 0.302 nan 8.360 nan 0.000 0.450 542 L N 0.665 121.660 121.223 -0.380 0.000 2.131 542 L HA -0.122 4.925 4.340 1.178 0.000 0.210 542 L C 2.635 179.368 176.870 -0.227 0.000 1.092 542 L CA 0.782 55.296 54.840 -0.543 0.000 0.759 542 L CB -0.388 41.093 42.059 -0.963 0.000 0.903 542 L HN 0.066 nan 8.230 nan 0.000 0.435 543 S N 0.116 115.769 115.700 -0.078 0.000 2.419 543 S HA -0.114 5.063 4.470 1.178 0.000 0.235 543 S C 1.900 176.500 174.600 -0.000 0.000 1.019 543 S CA 1.038 59.253 58.200 0.026 0.000 0.982 543 S CB -0.143 63.091 63.200 0.056 0.000 0.789 543 S HN 0.337 nan 8.310 nan 0.000 0.490 544 L N 0.784 121.980 121.223 -0.046 0.000 2.291 544 L HA 0.033 5.080 4.340 1.178 0.000 0.214 544 L C 2.087 178.940 176.870 -0.027 0.000 1.120 544 L CA 0.479 55.298 54.840 -0.035 0.000 0.799 544 L CB -0.419 41.610 42.059 -0.051 0.000 0.925 544 L HN 0.326 nan 8.230 nan 0.000 0.446 545 L N -0.254 120.942 121.223 -0.045 0.000 2.131 545 L HA -0.194 4.853 4.340 1.178 0.000 0.210 545 L C 2.822 179.715 176.870 0.040 0.000 1.092 545 L CA 1.452 56.283 54.840 -0.015 0.000 0.759 545 L CB -0.628 41.411 42.059 -0.034 0.000 0.903 545 L HN 0.409 nan 8.230 nan 0.000 0.435 546 S N -0.530 115.203 115.700 0.055 0.000 2.419 546 S HA -0.095 5.082 4.470 1.178 0.000 0.233 546 S C 1.716 176.340 174.600 0.040 0.000 1.016 546 S CA 0.987 59.224 58.200 0.061 0.000 0.974 546 S CB -0.475 62.764 63.200 0.066 0.000 0.786 546 S HN 0.444 nan 8.310 nan 0.000 0.492 547 G N 0.597 109.413 108.800 0.026 0.000 3.277 547 G HA2 0.287 4.954 3.960 1.178 0.000 0.243 547 G HA3 0.287 4.954 3.960 1.178 0.000 0.243 547 G C 0.319 175.226 174.900 0.011 0.000 1.107 547 G CA -0.404 44.705 45.100 0.016 0.000 0.771 547 G HN 0.295 nan 8.290 nan 0.000 0.544 548 E N -0.278 119.930 120.200 0.013 0.000 2.622 548 E HA 0.416 5.473 4.350 1.178 0.000 0.255 548 E C 0.807 177.418 176.600 0.017 0.000 1.313 548 E CA -0.462 55.944 56.400 0.010 0.000 1.011 548 E CB 1.502 31.205 29.700 0.005 0.000 1.173 548 E HN -0.058 nan 8.360 nan 0.000 0.601 549 V N -0.927 118.997 119.914 0.017 0.000 3.054 549 V HA -0.085 4.742 4.120 1.178 0.000 0.227 549 V C 1.976 178.086 176.094 0.026 0.000 1.252 549 V CA 0.374 62.685 62.300 0.018 0.000 1.279 549 V CB -0.061 31.768 31.823 0.010 0.000 1.118 549 V HN 0.674 nan 8.190 nan 0.000 0.504 550 C N 0.632 119.947 119.300 0.026 0.000 2.466 550 C HA 0.084 5.251 4.460 1.178 0.000 0.278 550 C C 1.056 176.077 174.990 0.052 0.000 1.288 550 C CA 0.430 59.468 59.018 0.033 0.000 1.722 550 C CB -0.837 26.919 27.740 0.027 0.000 2.017 550 C HN 0.537 nan 8.230 nan 0.000 0.488 551 N N 1.196 119.927 118.700 0.051 0.000 2.623 551 N HA 0.311 5.758 4.740 1.178 0.000 0.256 551 N C -0.828 174.724 175.510 0.069 0.000 1.045 551 N CA 0.062 53.155 53.050 0.071 0.000 0.863 551 N CB 0.924 39.445 38.487 0.056 0.000 1.182 551 N HN 0.505 nan 8.380 nan 0.000 0.523 552 R N 0.951 121.513 120.500 0.102 0.000 2.621 552 R HA 0.610 5.657 4.340 1.178 0.000 0.292 552 R C -1.312 175.080 176.300 0.155 0.000 0.969 552 R CA -0.316 55.844 56.100 0.101 0.000 0.887 552 R CB 1.858 32.204 30.300 0.077 0.000 1.180 552 R HN 0.368 nan 8.270 nan 0.000 0.450 553 T N 1.241 115.882 114.554 0.145 0.000 2.957 553 T HA 0.178 5.235 4.350 1.178 0.000 0.336 553 T C -0.607 174.172 174.700 0.132 0.000 1.462 553 T CA -0.554 61.639 62.100 0.155 0.000 1.073 553 T CB 1.684 70.645 68.868 0.156 0.000 1.319 553 T HN 0.729 nan 8.240 nan 0.000 0.485 554 E N 1.881 122.138 120.200 0.093 0.000 2.419 554 E HA 0.209 5.266 4.350 1.178 0.000 0.190 554 E C 1.535 178.149 176.600 0.024 0.000 1.040 554 E CA -0.082 56.361 56.400 0.071 0.000 0.900 554 E CB 0.169 29.902 29.700 0.055 0.000 1.054 554 E HN 0.735 nan 8.360 nan 0.000 0.462 555 G N 0.141 108.919 108.800 -0.036 0.000 2.985 555 G HA2 0.021 4.689 3.960 1.178 0.000 0.209 555 G HA3 0.021 4.689 3.960 1.178 0.000 0.209 555 G C 0.370 174.965 174.900 -0.509 0.000 1.165 555 G CA 0.065 45.016 45.100 -0.249 0.000 0.776 555 G HN 0.018 nan 8.290 nan 0.000 0.541 556 F N -0.872 119.077 119.950 -0.002 0.000 2.725 556 F HA 0.750 5.979 4.527 1.171 0.000 0.215 556 F C 0.004 175.840 175.800 0.059 0.000 1.181 556 F CA -0.912 57.111 58.000 0.038 0.000 0.982 556 F CB 0.399 39.382 39.000 -0.029 0.000 2.121 556 F HN -0.129 nan 8.300 nan 0.000 0.589 557 I N -0.675 120.099 120.570 0.339 0.000 2.775 557 I HA 0.519 5.396 4.170 1.178 0.000 0.295 557 I C -0.395 175.890 176.117 0.279 0.000 1.287 557 I CA -0.631 60.806 61.300 0.229 0.000 1.029 557 I CB 1.624 39.700 38.000 0.127 0.000 1.282 557 I HN 0.445 nan 8.210 nan 0.000 0.426 558 G N 5.567 114.506 108.800 0.232 0.000 2.406 558 G HA2 0.454 5.121 3.960 1.178 0.000 0.251 558 G HA3 0.454 5.121 3.960 1.178 0.000 0.251 558 G C -1.141 173.931 174.900 0.287 0.000 1.271 558 G CA -0.252 44.974 45.100 0.209 0.000 0.859 558 G HN 0.626 nan 8.290 nan 0.000 0.540 559 L N 2.040 123.371 121.223 0.179 0.000 2.287 559 L HA 0.458 5.505 4.340 1.178 0.000 0.287 559 L C 0.614 177.451 176.870 -0.055 0.000 1.022 559 L CA -0.709 54.123 54.840 -0.013 0.000 0.814 559 L CB 1.414 43.443 42.059 -0.050 0.000 1.217 559 L HN 0.448 nan 8.230 nan 0.000 0.420 560 N N 1.581 120.219 118.700 -0.103 0.000 2.387 560 N HA 0.118 5.565 4.740 1.178 0.000 0.176 560 N C -0.390 175.076 175.510 -0.073 0.000 1.022 560 N CA 0.895 53.916 53.050 -0.049 0.000 0.883 560 N CB 0.238 38.720 38.487 -0.009 0.000 1.019 560 N HN 0.733 nan 8.380 nan 0.000 0.435 561 S N -1.268 114.355 115.700 -0.128 0.000 2.578 561 S HA 0.586 5.763 4.470 1.178 0.000 0.272 561 S C -1.336 173.143 174.600 -0.201 0.000 1.145 561 S CA -0.905 57.204 58.200 -0.153 0.000 0.835 561 S CB 1.802 64.964 63.200 -0.064 0.000 1.104 561 S HN -0.196 nan 8.310 nan 0.000 0.458 562 V N 2.111 121.857 119.914 -0.280 0.000 2.577 562 V HA 0.620 5.447 4.120 1.178 0.000 0.303 562 V C -1.280 174.607 176.094 -0.346 0.000 1.042 562 V CA -0.479 61.702 62.300 -0.199 0.000 0.872 562 V CB 1.425 33.182 31.823 -0.111 0.000 0.998 562 V HN 1.046 nan 8.190 nan 0.000 0.423 563 H N 1.596 120.662 119.070 -0.006 0.000 2.690 563 H HA 0.583 5.846 4.556 1.179 0.000 0.368 563 H C -0.669 174.650 175.328 -0.015 0.000 1.150 563 H CA -0.435 55.605 56.048 -0.012 0.000 1.174 563 H CB 1.769 31.527 29.762 -0.006 0.000 1.684 563 H HN 0.782 nan 8.280 nan 0.000 0.538 564 C N 3.977 123.326 119.300 0.080 0.000 2.239 564 C HA 0.640 5.807 4.460 1.178 0.000 0.325 564 C C -0.448 174.519 174.990 -0.038 0.000 1.231 564 C CA -0.247 58.779 59.018 0.013 0.000 1.652 564 C CB -1.550 26.155 27.740 -0.057 0.000 2.284 564 C HN 0.553 nan 8.230 nan 0.000 0.499 565 V N 6.496 126.356 119.914 -0.090 0.000 2.581 565 V HA 0.517 5.344 4.120 1.178 0.000 0.303 565 V C -0.265 175.737 176.094 -0.154 0.000 1.041 565 V CA -0.415 61.740 62.300 -0.243 0.000 0.907 565 V CB 1.740 33.194 31.823 -0.616 0.000 0.994 565 V HN 0.847 nan 8.190 nan 0.000 0.442 566 Q N 1.726 121.455 119.800 -0.118 0.000 2.330 566 Q HA 0.703 5.750 4.340 1.178 0.000 0.269 566 Q C -0.381 175.698 176.000 0.132 0.000 1.022 566 Q CA -0.121 55.694 55.803 0.020 0.000 0.796 566 Q CB 2.018 30.759 28.738 0.005 0.000 1.271 566 Q HN 1.088 nan 8.270 nan 0.000 0.450 567 G N 1.103 110.089 108.800 0.310 0.000 2.321 567 G HA2 0.193 4.860 3.960 1.178 0.000 0.298 567 G HA3 0.193 4.860 3.960 1.178 0.000 0.298 567 G C -1.168 174.019 174.900 0.478 0.000 1.385 567 G CA -0.319 45.013 45.100 0.386 0.000 0.856 567 G HN 0.695 nan 8.290 nan 0.000 0.584 568 S N -0.927 114.954 115.700 0.301 0.000 2.614 568 S HA 0.551 5.728 4.470 1.178 0.000 0.265 568 S C -0.102 174.565 174.600 0.111 0.000 1.303 568 S CA -0.452 57.915 58.200 0.279 0.000 1.000 568 S CB 1.124 64.423 63.200 0.166 0.000 0.935 568 S HN 0.785 nan 8.310 nan 0.000 0.551 569 Y N 2.194 122.459 120.300 -0.059 0.000 2.465 569 Y HA 0.282 5.539 4.550 1.177 0.000 0.331 569 Y C -2.166 173.471 175.900 -0.438 0.000 1.102 569 Y CA -1.470 56.399 58.100 -0.386 0.000 1.358 569 Y CB 0.070 38.426 38.460 -0.173 0.000 1.213 569 Y HN 0.508 nan 8.280 nan 0.000 0.525 570 P HA -0.014 nan 4.420 nan 0.000 0.261 570 P C -2.114 175.025 177.300 -0.270 0.000 1.183 570 P CA -0.700 62.073 63.100 -0.545 0.000 0.761 570 P CB 0.595 31.850 31.700 -0.742 0.000 0.785 571 P HA -0.164 nan 4.420 nan 0.000 0.217 571 P C 1.302 178.568 177.300 -0.056 0.000 1.148 571 P CA 1.329 64.390 63.100 -0.065 0.000 0.828 571 P CB -0.105 31.565 31.700 -0.050 0.000 0.783 572 L N -1.864 119.290 121.223 -0.115 0.000 2.141 572 L HA -0.125 4.922 4.340 1.178 0.000 0.209 572 L C 2.397 179.203 176.870 -0.107 0.000 1.094 572 L CA 1.009 55.790 54.840 -0.099 0.000 0.763 572 L CB -0.711 41.268 42.059 -0.133 0.000 0.908 572 L HN -0.018 nan 8.230 nan 0.000 0.437 573 L N -0.685 120.403 121.223 -0.224 0.000 2.056 573 L HA -0.222 4.825 4.340 1.178 0.000 0.207 573 L C 2.469 179.452 176.870 0.189 0.000 1.078 573 L CA 1.185 55.876 54.840 -0.249 0.000 0.749 573 L CB -0.408 41.269 42.059 -0.636 0.000 0.901 573 L HN 0.290 nan 8.230 nan 0.000 0.433 574 L N -0.170 121.166 121.223 0.188 0.000 2.046 574 L HA -0.241 4.806 4.340 1.178 0.000 0.208 574 L C 2.696 179.743 176.870 0.295 0.000 1.077 574 L CA 1.251 56.247 54.840 0.261 0.000 0.747 574 L CB -0.508 41.624 42.059 0.121 0.000 0.896 574 L HN 0.260 nan 8.230 nan 0.000 0.432 575 K N 0.445 120.956 120.400 0.185 0.000 2.044 575 K HA -0.254 4.773 4.320 1.178 0.000 0.210 575 K C 2.110 178.862 176.600 0.252 0.000 1.049 575 K CA 1.747 58.141 56.287 0.179 0.000 0.927 575 K CB -0.145 32.409 32.500 0.090 0.000 0.713 575 K HN 0.295 nan 8.250 nan 0.000 0.443 576 A N 0.041 123.024 122.820 0.271 0.000 1.930 576 A HA -0.181 4.846 4.320 1.178 0.000 0.217 576 A C 1.905 179.764 177.584 0.459 0.000 1.175 576 A CA 1.342 53.591 52.037 0.353 0.000 0.627 576 A CB -0.979 18.249 19.000 0.380 0.000 0.815 576 A HN 0.710 nan 8.150 nan 0.000 0.443 577 W N 1.141 122.648 121.300 0.345 0.000 2.355 577 W HA -0.180 5.186 4.660 1.176 0.000 0.309 577 W C 1.470 178.120 176.519 0.219 0.000 1.206 577 W CA 1.897 59.400 57.345 0.262 0.000 1.284 577 W CB 0.031 29.641 29.460 0.251 0.000 1.145 577 W HN 0.365 nan 8.180 nan 0.000 0.502 578 D N -1.634 119.085 120.400 0.531 0.000 2.144 578 D HA -0.243 5.104 4.640 1.178 0.000 0.199 578 D C 1.739 178.153 176.300 0.190 0.000 0.984 578 D CA 1.952 56.172 54.000 0.366 0.000 0.834 578 D CB -0.755 40.240 40.800 0.325 0.000 0.955 578 D HN 0.327 nan 8.370 nan 0.000 0.465 579 H N -0.734 118.418 119.070 0.138 0.000 2.326 579 H HA -0.150 5.112 4.556 1.178 0.000 0.301 579 H C 2.014 177.367 175.328 0.042 0.000 1.081 579 H CA 1.606 57.703 56.048 0.082 0.000 1.334 579 H CB -0.410 29.408 29.762 0.093 0.000 1.385 579 H HN 0.172 nan 8.280 nan 0.000 0.504 580 Y N 0.602 120.833 120.300 -0.115 0.000 2.165 580 Y HA -0.284 4.973 4.550 1.178 0.000 0.286 580 Y C 2.520 178.214 175.900 -0.343 0.000 1.155 580 Y CA 1.934 59.886 58.100 -0.246 0.000 1.164 580 Y CB -0.389 37.914 38.460 -0.262 0.000 0.978 580 Y HN 0.312 nan 8.280 nan 0.000 0.513 581 N N -0.418 118.179 118.700 -0.171 0.000 2.120 581 N HA -0.179 5.268 4.740 1.178 0.000 0.188 581 N C 1.821 177.215 175.510 -0.193 0.000 1.024 581 N CA 1.839 54.734 53.050 -0.258 0.000 0.852 581 N CB -0.427 37.837 38.487 -0.372 0.000 1.003 581 N HN 0.292 nan 8.380 nan 0.000 0.424 582 S N -1.389 114.211 115.700 -0.167 0.000 2.399 582 S HA -0.106 5.071 4.470 1.178 0.000 0.231 582 S C 1.805 176.269 174.600 -0.227 0.000 1.022 582 S CA 1.683 59.789 58.200 -0.156 0.000 0.983 582 S CB -0.428 62.701 63.200 -0.119 0.000 0.803 582 S HN 0.778 nan 8.310 nan 0.000 0.480 583 T N -0.723 113.622 114.554 -0.349 0.000 3.044 583 T HA 0.121 5.178 4.350 1.178 0.000 0.237 583 T C 1.773 176.261 174.700 -0.353 0.000 1.001 583 T CA 0.269 62.156 62.100 -0.354 0.000 1.160 583 T CB -0.185 68.411 68.868 -0.454 0.000 0.889 583 T HN 0.199 nan 8.240 nan 0.000 0.442 584 K N 0.694 120.780 120.400 -0.523 0.000 2.284 584 K HA 0.575 5.602 4.320 1.178 0.000 0.198 584 K C 1.195 177.567 176.600 -0.379 0.000 1.048 584 K CA 0.298 56.258 56.287 -0.544 0.000 0.987 584 K CB -0.263 31.643 32.500 -0.991 0.000 0.800 584 K HN 1.097 nan 8.250 nan 0.000 0.486 585 G N 0.587 109.190 108.800 -0.329 0.000 2.767 585 G HA2 -0.150 4.517 3.960 1.178 0.000 0.686 585 G HA3 -0.150 4.517 3.960 1.178 0.000 0.686 585 G C -0.313 174.532 174.900 -0.091 0.000 1.213 585 G CA -0.172 44.824 45.100 -0.173 0.000 0.803 585 G HN 0.401 nan 8.290 nan 0.000 0.603 586 S N 0.154 115.810 115.700 -0.073 0.000 2.568 586 S HA 0.827 6.004 4.470 1.178 0.000 0.302 586 S C 1.018 175.633 174.600 0.024 0.000 1.082 586 S CA 0.528 58.705 58.200 -0.038 0.000 1.009 586 S CB 1.719 64.760 63.200 -0.265 0.000 1.069 586 S HN 2.187 nan 8.310 nan 0.000 0.500 587 A N 3.340 126.184 122.820 0.040 0.000 2.308 587 A HA 0.371 5.398 4.320 1.178 0.000 0.217 587 A C 0.436 178.071 177.584 0.085 0.000 1.216 587 A CA -0.072 51.994 52.037 0.048 0.000 0.864 587 A CB -0.296 18.718 19.000 0.022 0.000 0.902 587 A HN 0.664 nan 8.150 nan 0.000 0.499 588 N N 0.856 119.658 118.700 0.169 0.000 2.477 588 N HA 0.277 5.724 4.740 1.178 0.000 0.284 588 N C -1.141 174.563 175.510 0.324 0.000 1.182 588 N CA -0.628 52.564 53.050 0.237 0.000 0.949 588 N CB 0.587 39.255 38.487 0.302 0.000 1.204 588 N HN 0.123 nan 8.380 nan 0.000 0.526 589 D N 0.669 121.183 120.400 0.191 0.000 2.390 589 D HA -0.000 5.347 4.640 1.178 0.000 0.249 589 D C 0.517 176.765 176.300 -0.086 0.000 1.144 589 D CA 0.052 54.109 54.000 0.095 0.000 0.880 589 D CB 0.910 41.744 40.800 0.056 0.000 1.182 589 D HN 0.249 nan 8.370 nan 0.000 0.451 590 R N 3.582 123.840 120.500 -0.405 0.000 2.486 590 R HA -0.011 5.036 4.340 1.178 0.000 0.303 590 R C -1.893 173.992 176.300 -0.691 0.000 0.958 590 R CA -0.654 54.728 56.100 -1.197 0.000 1.077 590 R CB 0.416 30.284 30.300 -0.721 0.000 0.921 590 R HN 0.188 nan 8.270 nan 0.000 0.406 591 P HA 0.098 nan 4.420 nan 0.000 0.212 591 P C -1.206 175.664 177.300 -0.717 0.000 1.816 591 P CA -0.130 62.501 63.100 -0.782 0.000 0.944 591 P CB 0.260 31.422 31.700 -0.897 0.000 1.896 592 D N -0.900 119.184 120.400 -0.527 0.000 2.431 592 D HA -0.003 5.344 4.640 1.178 0.000 0.213 592 D C 0.658 176.848 176.300 -0.183 0.000 1.130 592 D CA -0.386 53.462 54.000 -0.253 0.000 0.834 592 D CB -0.837 39.881 40.800 -0.137 0.000 0.985 592 D HN 0.269 nan 8.370 nan 0.000 0.504 593 F N -1.586 118.186 119.950 -0.297 0.000 2.682 593 F HA 0.478 5.711 4.527 1.177 0.000 0.308 593 F C -0.203 175.457 175.800 -0.234 0.000 1.093 593 F CA -1.319 56.515 58.000 -0.277 0.000 1.244 593 F CB -0.352 38.434 39.000 -0.356 0.000 1.052 593 F HN -0.355 nan 8.300 nan 0.000 0.573 594 F N 2.843 122.629 119.950 -0.273 0.000 2.484 594 F HA 0.346 5.580 4.527 1.177 0.000 0.360 594 F C 0.931 176.769 175.800 0.064 0.000 1.101 594 F CA -0.709 57.258 58.000 -0.056 0.000 1.251 594 F CB 0.415 39.433 39.000 0.030 0.000 1.132 594 F HN -0.208 nan 8.300 nan 0.000 0.570 595 K N 1.708 122.273 120.400 0.276 0.000 2.102 595 K HA 0.089 5.117 4.320 1.178 0.000 0.244 595 K C 0.842 177.563 176.600 0.200 0.000 1.021 595 K CA -0.318 56.083 56.287 0.189 0.000 0.913 595 K CB 0.405 32.989 32.500 0.140 0.000 1.062 595 K HN 0.600 nan 8.250 nan 0.000 0.485 596 D N -0.097 120.391 120.400 0.147 0.000 2.348 596 D HA -0.156 5.191 4.640 1.178 0.000 0.216 596 D C 0.569 176.945 176.300 0.127 0.000 0.970 596 D CA 0.730 54.815 54.000 0.141 0.000 0.889 596 D CB -0.080 40.779 40.800 0.099 0.000 0.912 596 D HN 0.552 nan 8.370 nan 0.000 0.524 597 D N -0.558 119.906 120.400 0.106 0.000 2.339 597 D HA -0.058 5.289 4.640 1.178 0.000 0.217 597 D C 0.615 176.950 176.300 0.058 0.000 1.050 597 D CA -0.284 53.759 54.000 0.072 0.000 0.856 597 D CB -0.455 40.375 40.800 0.050 0.000 0.922 597 D HN 0.113 nan 8.370 nan 0.000 0.518 598 Q N 0.939 120.793 119.800 0.091 0.000 2.330 598 Q HA 0.212 5.259 4.340 1.178 0.000 0.279 598 Q C -0.625 175.298 176.000 -0.129 0.000 1.024 598 Q CA 0.149 55.931 55.803 -0.036 0.000 0.900 598 Q CB 0.605 29.330 28.738 -0.021 0.000 1.221 598 Q HN 0.257 nan 8.270 nan 0.000 0.396 599 L N 4.505 125.554 121.223 -0.289 0.000 2.325 599 L HA 0.569 5.616 4.340 1.178 0.000 0.279 599 L C -0.623 175.897 176.870 -0.584 0.000 1.054 599 L CA -0.611 54.072 54.840 -0.262 0.000 0.804 599 L CB 0.728 42.703 42.059 -0.140 0.000 1.200 599 L HN 0.635 nan 8.230 nan 0.000 0.436 600 F N 1.929 121.812 119.950 -0.111 0.000 2.599 600 F HA 0.501 5.734 4.527 1.177 0.000 0.311 600 F C -0.232 175.540 175.800 -0.048 0.000 1.076 600 F CA -0.856 57.095 58.000 -0.083 0.000 0.937 600 F CB 1.842 40.767 39.000 -0.124 0.000 1.282 600 F HN 0.076 nan 8.300 nan 0.000 0.460 601 I N 3.080 123.776 120.570 0.211 0.000 2.353 601 I HA 0.368 5.245 4.170 1.178 0.000 0.293 601 I C -0.452 175.765 176.117 0.167 0.000 0.992 601 I CA -0.787 60.613 61.300 0.167 0.000 1.268 601 I CB 1.332 39.425 38.000 0.156 0.000 1.387 601 I HN 0.199 nan 8.210 nan 0.000 0.478 602 V N 7.706 127.691 119.914 0.119 0.000 2.350 602 V HA 0.356 5.183 4.120 1.178 0.000 0.285 602 V C -0.193 175.952 176.094 0.086 0.000 1.014 602 V CA -0.627 61.739 62.300 0.109 0.000 0.831 602 V CB 1.573 33.428 31.823 0.053 0.000 1.000 602 V HN 0.369 nan 8.190 nan 0.000 0.433 603 L N 4.465 125.717 121.223 0.048 0.000 2.272 603 L HA 0.531 5.578 4.340 1.178 0.000 0.289 603 L C 0.271 177.039 176.870 -0.170 0.000 1.032 603 L CA 0.155 54.910 54.840 -0.141 0.000 0.810 603 L CB 1.249 43.187 42.059 -0.201 0.000 1.205 603 L HN 0.627 nan 8.230 nan 0.000 0.422 604 E N 3.422 123.474 120.200 -0.247 0.000 2.113 604 E HA 0.414 5.471 4.350 1.178 0.000 0.273 604 E C -1.438 174.978 176.600 -0.306 0.000 0.924 604 E CA -0.511 55.814 56.400 -0.124 0.000 0.764 604 E CB 0.726 30.427 29.700 0.002 0.000 1.104 604 E HN 0.337 nan 8.360 nan 0.000 0.406 605 F N 1.927 121.934 119.950 0.094 0.000 2.470 605 F HA 0.214 5.448 4.527 1.179 0.000 0.329 605 F C 0.835 176.702 175.800 0.111 0.000 1.072 605 F CA -0.905 57.148 58.000 0.089 0.000 0.989 605 F CB 1.114 40.155 39.000 0.068 0.000 1.193 605 F HN 0.449 nan 8.300 nan 0.000 0.481 606 E N 1.877 122.259 120.200 0.303 0.000 2.568 606 E HA -0.142 4.915 4.350 1.178 0.000 0.262 606 E C -0.984 175.772 176.600 0.260 0.000 0.961 606 E CA -0.155 56.390 56.400 0.242 0.000 0.945 606 E CB 0.388 30.200 29.700 0.186 0.000 0.924 606 E HN 0.472 nan 8.360 nan 0.000 0.467 607 F N 4.446 124.464 119.950 0.114 0.000 2.471 607 F HA 0.356 5.591 4.527 1.181 0.000 0.365 607 F C 0.908 176.746 175.800 0.063 0.000 1.095 607 F CA 0.077 58.130 58.000 0.088 0.000 1.174 607 F CB 0.975 40.019 39.000 0.074 0.000 1.105 607 F HN 0.476 nan 8.300 nan 0.000 0.535 608 G N 3.217 111.642 108.800 -0.624 0.000 3.277 608 G HA2 0.454 5.121 3.960 1.178 0.000 0.243 608 G HA3 0.454 5.121 3.960 1.178 0.000 0.243 608 G C 0.590 175.147 174.900 -0.572 0.000 1.107 608 G CA 0.265 45.097 45.100 -0.447 0.000 0.771 608 G HN 1.360 nan 8.290 nan 0.000 0.544 609 G N 0.170 108.289 108.800 -1.135 0.000 2.443 609 G HA2 -0.093 4.574 3.960 1.178 0.000 0.209 609 G HA3 -0.093 4.574 3.960 1.178 0.000 0.209 609 G C -0.929 173.753 174.900 -0.364 0.000 1.176 609 G CA -0.379 44.369 45.100 -0.588 0.000 1.074 609 G HN 0.360 nan 8.290 nan 0.000 0.577 610 I N 2.405 122.892 120.570 -0.138 0.000 2.441 610 I HA 0.402 5.279 4.170 1.178 0.000 0.295 610 I C 0.328 176.392 176.117 -0.089 0.000 0.994 610 I CA -0.925 60.336 61.300 -0.064 0.000 1.144 610 I CB 0.888 38.879 38.000 -0.014 0.000 1.314 610 I HN 0.831 nan 8.210 nan 0.000 0.445 611 D N 3.930 124.281 120.400 -0.083 0.000 2.423 611 D HA -0.001 5.346 4.640 1.178 0.000 0.238 611 D C 1.142 177.373 176.300 -0.116 0.000 1.142 611 D CA -0.392 53.554 54.000 -0.090 0.000 0.884 611 D CB 1.121 41.879 40.800 -0.070 0.000 1.199 611 D HN 0.363 nan 8.370 nan 0.000 0.438 612 L N 1.295 122.470 121.223 -0.081 0.000 2.081 612 L HA -0.190 4.857 4.340 1.178 0.000 0.212 612 L C 2.074 178.775 176.870 -0.282 0.000 1.080 612 L CA 2.106 56.908 54.840 -0.064 0.000 0.754 612 L CB -1.054 41.068 42.059 0.106 0.000 0.893 612 L HN 0.819 nan 8.230 nan 0.000 0.433 613 E N -1.142 118.704 120.200 -0.590 0.000 2.085 613 E HA -0.273 4.784 4.350 1.178 0.000 0.194 613 E C 2.058 178.230 176.600 -0.713 0.000 0.994 613 E CA 1.533 57.153 56.400 -1.300 0.000 0.801 613 E CB -0.143 28.716 29.700 -1.402 0.000 0.743 613 E HN 0.686 nan 8.360 nan 0.000 0.453 614 Q N -0.943 118.619 119.800 -0.397 0.000 2.311 614 Q HA -0.033 5.014 4.340 1.178 0.000 0.203 614 Q C 1.618 177.501 176.000 -0.196 0.000 0.954 614 Q CA 0.568 56.221 55.803 -0.249 0.000 0.885 614 Q CB 0.185 28.830 28.738 -0.156 0.000 0.963 614 Q HN 0.385 nan 8.270 nan 0.000 0.471 615 M N 0.410 119.895 119.600 -0.191 0.000 2.561 615 M HA 0.005 5.192 4.480 1.178 0.000 0.238 615 M C 1.734 177.944 176.300 -0.149 0.000 1.131 615 M CA 0.703 55.925 55.300 -0.131 0.000 1.046 615 M CB -0.407 32.142 32.600 -0.085 0.000 1.532 615 M HN 0.225 nan 8.290 nan 0.000 0.497 616 R N 0.532 120.907 120.500 -0.210 0.000 2.159 616 R HA -0.106 4.942 4.340 1.178 0.000 0.237 616 R C 1.303 177.486 176.300 -0.194 0.000 1.131 616 R CA 1.996 57.992 56.100 -0.173 0.000 0.982 616 R CB -1.121 29.074 30.300 -0.176 0.000 0.868 616 R HN 0.363 nan 8.270 nan 0.000 0.453 617 T N -2.671 111.784 114.554 -0.165 0.000 3.145 617 T HA 0.304 5.361 4.350 1.178 0.000 0.255 617 T C 0.975 175.599 174.700 -0.126 0.000 1.039 617 T CA -0.522 61.488 62.100 -0.151 0.000 0.928 617 T CB 0.494 69.301 68.868 -0.102 0.000 1.029 617 T HN 0.084 nan 8.240 nan 0.000 0.554 618 K N 0.751 121.079 120.400 -0.121 0.000 2.373 618 K HA 0.399 5.427 4.320 1.178 0.000 0.200 618 K C 0.426 177.010 176.600 -0.026 0.000 1.054 618 K CA -0.088 56.161 56.287 -0.063 0.000 1.065 618 K CB 0.662 33.131 32.500 -0.052 0.000 0.886 618 K HN 0.423 nan 8.250 nan 0.000 0.546 619 L N 0.678 121.878 121.223 -0.038 0.000 2.418 619 L HA 0.171 5.218 4.340 1.178 0.000 0.265 619 L C 1.938 178.925 176.870 0.194 0.000 1.143 619 L CA -0.181 54.713 54.840 0.089 0.000 0.809 619 L CB 1.073 43.234 42.059 0.170 0.000 1.124 619 L HN -0.016 nan 8.230 nan 0.000 0.456 620 S N 0.420 116.234 115.700 0.190 0.000 2.371 620 S HA -0.027 5.150 4.470 1.178 0.000 0.224 620 S C 0.640 175.363 174.600 0.204 0.000 1.029 620 S CA 0.869 59.162 58.200 0.155 0.000 0.978 620 S CB 0.125 63.375 63.200 0.085 0.000 0.833 620 S HN 0.869 nan 8.310 nan 0.000 0.466 621 S N -0.880 114.936 115.700 0.194 0.000 2.636 621 S HA 0.433 5.610 4.470 1.178 0.000 0.266 621 S C 0.147 174.440 174.600 -0.512 0.000 1.147 621 S CA -0.713 57.404 58.200 -0.138 0.000 0.815 621 S CB 0.158 63.284 63.200 -0.124 0.000 1.119 621 S HN 0.059 nan 8.310 nan 0.000 0.470 622 L N 0.937 121.613 121.223 -0.911 0.000 2.261 622 L HA 0.008 5.055 4.340 1.178 0.000 0.216 622 L C 2.886 179.606 176.870 -0.251 0.000 1.114 622 L CA 2.323 56.768 54.840 -0.658 0.000 0.777 622 L CB -2.166 39.580 42.059 -0.521 0.000 0.910 622 L HN 0.972 nan 8.230 nan 0.000 0.440 623 A N -0.643 122.071 122.820 -0.176 0.000 1.902 623 A HA -0.197 4.830 4.320 1.178 0.000 0.217 623 A C 2.352 179.920 177.584 -0.026 0.000 1.181 623 A CA 2.176 54.166 52.037 -0.078 0.000 0.623 623 A CB -0.686 18.281 19.000 -0.056 0.000 0.818 623 A HN 0.429 nan 8.150 nan 0.000 0.443 624 T N 0.534 115.087 114.554 -0.003 0.000 2.708 624 T HA -0.044 5.013 4.350 1.178 0.000 0.266 624 T C 2.240 176.987 174.700 0.079 0.000 1.037 624 T CA 1.629 63.763 62.100 0.056 0.000 1.146 624 T CB -0.592 68.344 68.868 0.114 0.000 0.865 624 T HN 0.623 nan 8.240 nan 0.000 0.435 625 A N 1.841 124.721 122.820 0.099 0.000 1.892 625 A HA -0.232 4.795 4.320 1.178 0.000 0.218 625 A C 2.255 179.875 177.584 0.060 0.000 1.188 625 A CA 2.218 54.326 52.037 0.119 0.000 0.631 625 A CB -0.648 18.422 19.000 0.117 0.000 0.822 625 A HN 0.500 nan 8.150 nan 0.000 0.447 626 K N -0.636 119.771 120.400 0.011 0.000 2.025 626 K HA -0.135 4.892 4.320 1.178 0.000 0.207 626 K C 2.409 179.056 176.600 0.080 0.000 1.049 626 K CA 1.515 57.804 56.287 0.003 0.000 0.933 626 K CB -0.298 32.184 32.500 -0.031 0.000 0.714 626 K HN 0.422 nan 8.250 nan 0.000 0.438 627 S N 0.806 116.549 115.700 0.072 0.000 2.365 627 S HA -0.173 5.004 4.470 1.178 0.000 0.225 627 S C 1.944 176.580 174.600 0.061 0.000 1.039 627 S CA 1.585 59.827 58.200 0.071 0.000 1.033 627 S CB -0.325 62.894 63.200 0.031 0.000 0.887 627 S HN 0.355 nan 8.310 nan 0.000 0.447 628 I N 1.052 121.658 120.570 0.060 0.000 2.179 628 I HA -0.193 4.684 4.170 1.178 0.000 0.242 628 I C 2.257 178.412 176.117 0.062 0.000 1.088 628 I CA 1.168 62.498 61.300 0.050 0.000 1.357 628 I CB -0.365 37.676 38.000 0.068 0.000 1.051 628 I HN 0.309 nan 8.210 nan 0.000 0.409 629 L N -0.453 120.829 121.223 0.099 0.000 2.046 629 L HA -0.264 4.783 4.340 1.178 0.000 0.208 629 L C 2.650 179.596 176.870 0.126 0.000 1.077 629 L CA 1.604 56.527 54.840 0.139 0.000 0.747 629 L CB -0.865 41.273 42.059 0.132 0.000 0.896 629 L HN 0.349 nan 8.230 nan 0.000 0.432 630 H N -0.288 118.778 119.070 -0.006 0.000 2.293 630 H HA -0.183 5.079 4.556 1.177 0.000 0.300 630 H C 2.432 177.563 175.328 -0.329 0.000 1.082 630 H CA 1.548 57.428 56.048 -0.280 0.000 1.308 630 H CB 0.264 29.979 29.762 -0.078 0.000 1.375 630 H HN 0.341 nan 8.280 nan 0.000 0.495 631 Q N 0.229 119.986 119.800 -0.071 0.000 2.061 631 Q HA -0.183 4.864 4.340 1.178 0.000 0.204 631 Q C 2.601 178.500 176.000 -0.168 0.000 0.984 631 Q CA 1.648 57.358 55.803 -0.155 0.000 0.846 631 Q CB -0.008 28.665 28.738 -0.108 0.000 0.902 631 Q HN 0.522 nan 8.270 nan 0.000 0.421 632 L N -0.088 121.074 121.223 -0.101 0.000 2.046 632 L HA -0.185 4.862 4.340 1.178 0.000 0.208 632 L C 2.477 179.301 176.870 -0.076 0.000 1.077 632 L CA 1.319 56.106 54.840 -0.089 0.000 0.747 632 L CB -0.609 41.446 42.059 -0.006 0.000 0.896 632 L HN 0.261 nan 8.230 nan 0.000 0.432 633 T N -0.188 114.315 114.554 -0.084 0.000 2.708 633 T HA -0.165 4.892 4.350 1.178 0.000 0.266 633 T C 2.033 176.622 174.700 -0.186 0.000 1.037 633 T CA 1.265 63.305 62.100 -0.099 0.000 1.146 633 T CB -0.328 68.421 68.868 -0.197 0.000 0.865 633 T HN 0.430 nan 8.240 nan 0.000 0.435 634 A N 1.592 124.206 122.820 -0.343 0.000 1.883 634 A HA -0.136 4.891 4.320 1.178 0.000 0.217 634 A C 2.633 180.021 177.584 -0.327 0.000 1.186 634 A CA 2.118 53.836 52.037 -0.532 0.000 0.624 634 A CB -1.020 17.391 19.000 -0.982 0.000 0.822 634 A HN 0.441 nan 8.150 nan 0.000 0.444 635 S N -0.167 115.393 115.700 -0.233 0.000 2.359 635 S HA -0.119 5.058 4.470 1.178 0.000 0.224 635 S C 1.843 176.526 174.600 0.139 0.000 1.035 635 S CA 1.559 59.679 58.200 -0.134 0.000 1.018 635 S CB -0.493 62.438 63.200 -0.448 0.000 0.876 635 S HN 0.499 nan 8.310 nan 0.000 0.448 636 L N 1.040 122.346 121.223 0.139 0.000 2.083 636 L HA -0.135 4.912 4.340 1.178 0.000 0.209 636 L C 2.761 179.798 176.870 0.278 0.000 1.083 636 L CA 1.131 56.174 54.840 0.339 0.000 0.752 636 L CB -0.664 41.565 42.059 0.282 0.000 0.899 636 L HN 0.325 nan 8.230 nan 0.000 0.433 637 A N -0.311 122.594 122.820 0.142 0.000 1.877 637 A HA -0.153 4.874 4.320 1.178 0.000 0.216 637 A C 2.324 179.994 177.584 0.143 0.000 1.186 637 A CA 1.809 53.923 52.037 0.129 0.000 0.620 637 A CB -0.836 18.192 19.000 0.046 0.000 0.822 637 A HN 0.186 nan 8.150 nan 0.000 0.443 638 V N -0.133 119.853 119.914 0.120 0.000 2.343 638 V HA -0.255 4.572 4.120 1.178 0.000 0.247 638 V C 3.026 179.190 176.094 0.116 0.000 1.051 638 V CA 2.005 64.384 62.300 0.132 0.000 1.036 638 V CB -1.234 30.676 31.823 0.144 0.000 0.654 638 V HN 0.617 nan 8.190 nan 0.000 0.451 639 A N -0.541 122.364 122.820 0.143 0.000 1.930 639 A HA -0.203 4.824 4.320 1.178 0.000 0.217 639 A C 2.160 179.835 177.584 0.152 0.000 1.175 639 A CA 1.631 53.675 52.037 0.012 0.000 0.627 639 A CB -0.411 18.443 19.000 -0.242 0.000 0.815 639 A HN 0.622 nan 8.150 nan 0.000 0.443 640 E N -0.085 120.273 120.200 0.263 0.000 2.058 640 E HA -0.159 4.898 4.350 1.178 0.000 0.194 640 E C 2.353 179.051 176.600 0.164 0.000 0.997 640 E CA 1.109 57.677 56.400 0.281 0.000 0.801 640 E CB -0.311 29.589 29.700 0.333 0.000 0.746 640 E HN 0.615 nan 8.360 nan 0.000 0.450 641 A N 0.674 123.576 122.820 0.137 0.000 1.877 641 A HA -0.202 4.826 4.320 1.178 0.000 0.216 641 A C 2.283 179.893 177.584 0.043 0.000 1.186 641 A CA 1.892 53.985 52.037 0.094 0.000 0.620 641 A CB -0.578 18.483 19.000 0.101 0.000 0.822 641 A HN 0.202 nan 8.150 nan 0.000 0.443 642 S N -1.537 114.178 115.700 0.025 0.000 2.377 642 S HA 0.127 5.304 4.470 1.178 0.000 0.223 642 S C 1.365 175.937 174.600 -0.046 0.000 1.030 642 S CA 1.286 59.477 58.200 -0.015 0.000 0.970 642 S CB -0.154 63.022 63.200 -0.039 0.000 0.830 642 S HN 0.427 nan 8.310 nan 0.000 0.473 643 L N -0.182 121.009 121.223 -0.053 0.000 3.217 643 L HA 0.446 5.493 4.340 1.178 0.000 0.288 643 L C 0.064 176.869 176.870 -0.108 0.000 1.202 643 L CA -0.258 54.538 54.840 -0.074 0.000 1.027 643 L CB 0.266 42.268 42.059 -0.094 0.000 1.427 643 L HN 0.040 nan 8.230 nan 0.000 0.600 644 R N 0.667 121.061 120.500 -0.177 0.000 3.188 644 R HA -0.228 4.819 4.340 1.178 0.000 0.247 644 R C -0.430 175.724 176.300 -0.244 0.000 0.918 644 R CA 0.310 56.061 56.100 -0.582 0.000 0.629 644 R CB -1.772 27.852 30.300 -1.126 0.000 1.087 644 R HN 0.186 nan 8.270 nan 0.000 0.462 645 F N 1.064 120.994 119.950 -0.034 0.000 2.394 645 F HA 0.313 5.590 4.527 1.251 0.000 0.340 645 F C 0.337 176.286 175.800 0.248 0.000 1.105 645 F CA -0.574 57.460 58.000 0.058 0.000 1.124 645 F CB 0.928 39.909 39.000 -0.032 0.000 1.145 645 F HN 0.056 nan 8.300 nan 0.000 0.505 646 E N 4.782 124.607 120.200 -0.626 0.000 2.224 646 E HA 0.095 5.152 4.350 1.178 0.000 0.265 646 E C 0.170 176.146 176.600 -1.039 0.000 0.878 646 E CA -0.612 55.463 56.400 -0.543 0.000 0.759 646 E CB 1.363 31.037 29.700 -0.042 0.000 1.164 646 E HN 0.716 nan 8.360 nan 0.000 0.414 647 H N 4.348 122.955 119.070 -0.773 0.000 2.326 647 H HA -0.013 5.248 4.556 1.175 0.000 0.301 647 H C 0.532 175.770 175.328 -0.150 0.000 1.081 647 H CA 2.096 57.939 56.048 -0.341 0.000 1.334 647 H CB 0.380 30.167 29.762 0.041 0.000 1.385 647 H HN 0.652 nan 8.280 nan 0.000 0.504 648 R N -0.665 119.897 120.500 0.103 0.000 3.922 648 R HA -0.193 4.854 4.340 1.178 0.000 0.447 648 R C -0.434 175.981 176.300 0.192 0.000 1.035 648 R CA 1.216 57.496 56.100 0.302 0.000 1.289 648 R CB -1.523 28.960 30.300 0.306 0.000 1.906 648 R HN 0.360 nan 8.270 nan 0.000 0.540 649 D N -0.270 119.973 120.400 -0.261 0.000 3.279 649 D HA 0.113 5.460 4.640 1.178 0.000 0.336 649 D C -0.923 174.721 176.300 -1.093 0.000 1.512 649 D CA -0.316 53.352 54.000 -0.553 0.000 0.754 649 D CB 0.365 41.143 40.800 -0.037 0.000 1.278 649 D HN 0.029 nan 8.370 nan 0.000 0.553 650 L N 2.727 122.765 121.223 -1.974 0.000 2.727 650 L HA 0.255 5.302 4.340 1.178 0.000 0.237 650 L C 0.069 176.412 176.870 -0.878 0.000 1.370 650 L CA -0.208 53.828 54.840 -1.340 0.000 1.248 650 L CB -1.304 40.201 42.059 -0.922 0.000 1.556 650 L HN 0.205 nan 8.230 nan 0.000 0.420 651 H N -1.674 116.970 119.070 -0.710 0.000 2.660 651 H HA 0.097 5.359 4.556 1.177 0.000 0.374 651 H C 0.734 176.228 175.328 0.276 0.000 1.291 651 H CA -0.268 55.687 56.048 -0.156 0.000 1.437 651 H CB -0.035 29.664 29.762 -0.105 0.000 1.509 651 H HN 0.407 nan 8.280 nan 0.000 0.614 652 W N 0.817 122.422 121.300 0.510 0.000 2.721 652 W HA 0.214 5.580 4.660 1.176 0.000 0.245 652 W C 1.300 177.947 176.519 0.212 0.000 1.276 652 W CA 0.034 57.545 57.345 0.278 0.000 1.342 652 W CB -1.524 28.056 29.460 0.200 0.000 1.135 652 W HN 0.680 nan 8.180 nan 0.000 0.654 653 G N 1.384 110.564 108.800 0.633 0.000 2.511 653 G HA2 -0.243 4.424 3.960 1.178 0.000 0.217 653 G HA3 -0.243 4.424 3.960 1.178 0.000 0.217 653 G C 1.202 176.169 174.900 0.113 0.000 1.133 653 G CA 0.432 45.719 45.100 0.313 0.000 0.792 653 G HN 0.172 nan 8.290 nan 0.000 0.539 654 N N 0.126 118.774 118.700 -0.087 0.000 2.276 654 N HA 0.168 5.615 4.740 1.178 0.000 0.212 654 N C -0.635 174.761 175.510 -0.191 0.000 1.127 654 N CA 0.093 53.000 53.050 -0.238 0.000 0.834 654 N CB 1.229 39.429 38.487 -0.479 0.000 1.014 654 N HN 0.045 nan 8.380 nan 0.000 0.491 655 V N 1.630 121.490 119.914 -0.092 0.000 2.487 655 V HA 0.436 5.263 4.120 1.178 0.000 0.298 655 V C -0.166 175.883 176.094 -0.075 0.000 1.028 655 V CA -0.733 61.520 62.300 -0.079 0.000 0.860 655 V CB 2.364 34.185 31.823 -0.003 0.000 0.991 655 V HN -0.022 nan 8.190 nan 0.000 0.427 656 L N 5.685 126.843 121.223 -0.108 0.000 2.334 656 L HA 0.666 5.713 4.340 1.178 0.000 0.276 656 L C -0.846 175.959 176.870 -0.107 0.000 1.014 656 L CA -0.641 54.123 54.840 -0.127 0.000 0.815 656 L CB 1.974 43.920 42.059 -0.187 0.000 1.268 656 L HN 0.395 nan 8.230 nan 0.000 0.428 657 L N 3.259 124.424 121.223 -0.095 0.000 2.341 657 L HA 0.584 5.631 4.340 1.178 0.000 0.278 657 L C -0.450 176.377 176.870 -0.072 0.000 1.005 657 L CA -0.554 54.246 54.840 -0.066 0.000 0.818 657 L CB 2.030 44.068 42.059 -0.036 0.000 1.259 657 L HN 0.528 nan 8.230 nan 0.000 0.418 658 K N 3.110 123.478 120.400 -0.053 0.000 2.443 658 K HA 0.397 5.424 4.320 1.178 0.000 0.252 658 K C -0.870 175.732 176.600 0.003 0.000 0.933 658 K CA -0.848 55.424 56.287 -0.026 0.000 0.792 658 K CB 1.952 34.428 32.500 -0.040 0.000 1.185 658 K HN 0.461 nan 8.250 nan 0.000 0.425 659 K N 1.535 121.949 120.400 0.023 0.000 2.524 659 K HA -0.010 5.017 4.320 1.178 0.000 0.279 659 K C -0.088 176.529 176.600 0.029 0.000 0.993 659 K CA 0.715 57.018 56.287 0.027 0.000 1.030 659 K CB 0.801 33.322 32.500 0.035 0.000 0.891 659 K HN 0.485 nan 8.250 nan 0.000 0.488 660 T N -0.124 114.445 114.554 0.024 0.000 2.933 660 T HA 0.153 5.210 4.350 1.178 0.000 0.305 660 T C 0.794 175.509 174.700 0.024 0.000 1.092 660 T CA -0.684 61.432 62.100 0.026 0.000 1.008 660 T CB 1.280 70.162 68.868 0.022 0.000 1.102 660 T HN 0.556 nan 8.240 nan 0.000 0.469 661 S N 3.664 119.380 115.700 0.026 0.000 2.496 661 S HA 0.234 5.411 4.470 1.178 0.000 0.224 661 S C 0.877 175.491 174.600 0.024 0.000 0.996 661 S CA -0.170 58.044 58.200 0.024 0.000 0.927 661 S CB -0.602 62.612 63.200 0.023 0.000 0.774 661 S HN 0.662 nan 8.310 nan 0.000 0.524 662 L N 1.949 123.189 121.223 0.029 0.000 2.540 662 L HA 0.149 5.196 4.340 1.178 0.000 0.276 662 L C 1.444 178.331 176.870 0.028 0.000 1.212 662 L CA -0.062 54.799 54.840 0.035 0.000 0.893 662 L CB 0.375 42.462 42.059 0.047 0.000 1.138 662 L HN 0.181 nan 8.230 nan 0.000 0.491 663 K N 2.037 122.453 120.400 0.027 0.000 2.211 663 K HA 0.101 5.128 4.320 1.178 0.000 0.201 663 K C 0.019 176.620 176.600 0.002 0.000 1.052 663 K CA 0.865 57.161 56.287 0.015 0.000 0.973 663 K CB 0.273 32.781 32.500 0.014 0.000 0.766 663 K HN 0.465 nan 8.250 nan 0.000 0.466 664 K N 1.080 121.484 120.400 0.007 0.000 2.427 664 K HA 0.398 5.425 4.320 1.178 0.000 0.252 664 K C -1.043 175.553 176.600 -0.007 0.000 0.931 664 K CA -0.455 55.807 56.287 -0.041 0.000 0.793 664 K CB 2.285 34.731 32.500 -0.090 0.000 1.211 664 K HN -0.105 nan 8.250 nan 0.000 0.426 665 L N 2.793 123.985 121.223 -0.052 0.000 2.331 665 L HA 0.463 5.510 4.340 1.178 0.000 0.275 665 L C -0.037 176.814 176.870 -0.033 0.000 1.022 665 L CA -0.927 53.933 54.840 0.033 0.000 0.812 665 L CB 1.194 43.260 42.059 0.012 0.000 1.257 665 L HN 0.487 nan 8.230 nan 0.000 0.435 666 H N 1.895 120.976 119.070 0.019 0.000 2.492 666 H HA 0.474 5.736 4.556 1.178 0.000 0.345 666 H C -1.362 174.020 175.328 0.090 0.000 1.136 666 H CA -0.438 55.611 56.048 0.002 0.000 1.202 666 H CB 2.319 32.066 29.762 -0.024 0.000 1.524 666 H HN 0.554 nan 8.280 nan 0.000 0.506 667 Y N -1.031 119.309 120.300 0.066 0.000 2.588 667 Y HA 0.528 5.787 4.550 1.182 0.000 0.343 667 Y C -1.274 174.659 175.900 0.055 0.000 1.065 667 Y CA -0.979 57.151 58.100 0.050 0.000 1.038 667 Y CB 1.425 39.892 38.460 0.011 0.000 1.297 667 Y HN 0.340 nan 8.280 nan 0.000 0.467 668 T N 4.009 118.659 114.554 0.161 0.000 2.841 668 T HA 0.495 5.552 4.350 1.178 0.000 0.285 668 T C -1.724 173.102 174.700 0.210 0.000 0.991 668 T CA -0.395 61.751 62.100 0.078 0.000 0.966 668 T CB 1.324 70.222 68.868 0.051 0.000 0.962 668 T HN 0.716 nan 8.240 nan 0.000 0.438 669 L N 4.434 125.778 121.223 0.203 0.000 2.316 669 L HA 0.507 5.554 4.340 1.178 0.000 0.280 669 L C -0.023 176.923 176.870 0.127 0.000 1.006 669 L CA -0.031 54.936 54.840 0.212 0.000 0.836 669 L CB 0.349 42.592 42.059 0.306 0.000 1.221 669 L HN 0.603 nan 8.230 nan 0.000 0.418 670 N N 4.605 123.365 118.700 0.100 0.000 2.705 670 N HA -0.228 5.219 4.740 1.178 0.000 0.255 670 N C 1.015 176.559 175.510 0.056 0.000 1.008 670 N CA 1.290 54.383 53.050 0.071 0.000 0.742 670 N CB -1.013 37.518 38.487 0.074 0.000 0.906 670 N HN 1.196 nan 8.380 nan 0.000 0.541 671 G N -1.037 107.792 108.800 0.048 0.000 2.225 671 G HA2 -0.359 4.308 3.960 1.178 0.000 0.254 671 G HA3 -0.359 4.308 3.960 1.178 0.000 0.254 671 G C 0.014 174.926 174.900 0.020 0.000 0.988 671 G CA 0.695 45.813 45.100 0.031 0.000 0.625 671 G HN 0.644 nan 8.290 nan 0.000 0.527 672 K N 1.374 121.788 120.400 0.023 0.000 2.263 672 K HA 0.590 5.617 4.320 1.178 0.000 0.272 672 K C -0.152 176.408 176.600 -0.067 0.000 1.033 672 K CA -0.288 55.996 56.287 -0.005 0.000 0.884 672 K CB 0.637 33.147 32.500 0.017 0.000 1.107 672 K HN 0.088 nan 8.250 nan 0.000 0.460 673 S N 1.841 117.484 115.700 -0.094 0.000 2.537 673 S HA 0.359 5.536 4.470 1.178 0.000 0.275 673 S C -0.794 173.633 174.600 -0.289 0.000 1.272 673 S CA -0.580 57.511 58.200 -0.182 0.000 1.050 673 S CB 1.459 64.618 63.200 -0.068 0.000 0.961 673 S HN 0.636 nan 8.310 nan 0.000 0.496 674 S N 1.039 116.381 115.700 -0.596 0.000 2.661 674 S HA 0.809 5.986 4.470 1.178 0.000 0.285 674 S C -0.341 173.925 174.600 -0.556 0.000 1.138 674 S CA -1.040 56.834 58.200 -0.543 0.000 0.855 674 S CB 1.964 64.857 63.200 -0.512 0.000 1.136 674 S HN 0.811 nan 8.310 nan 0.000 0.484 675 T N -1.217 113.131 114.554 -0.343 0.000 2.916 675 T HA 0.840 5.897 4.350 1.178 0.000 0.292 675 T C -0.920 173.669 174.700 -0.186 0.000 1.064 675 T CA -0.722 61.179 62.100 -0.332 0.000 1.011 675 T CB 0.743 69.350 68.868 -0.436 0.000 1.152 675 T HN 0.497 nan 8.240 nan 0.000 0.510 676 I N 1.602 122.050 120.570 -0.204 0.000 2.512 676 I HA 0.374 5.251 4.170 1.178 0.000 0.287 676 I C -2.739 173.289 176.117 -0.150 0.000 1.069 676 I CA -2.800 58.342 61.300 -0.263 0.000 1.056 676 I CB 2.706 40.462 38.000 -0.408 0.000 1.229 676 I HN 0.409 nan 8.210 nan 0.000 0.429 677 P HA 0.005 nan 4.420 nan 0.000 0.263 677 P C 0.735 178.011 177.300 -0.040 0.000 1.195 677 P CA 0.110 63.183 63.100 -0.045 0.000 0.762 677 P CB 0.697 32.391 31.700 -0.012 0.000 0.799 678 S N 1.812 117.496 115.700 -0.026 0.000 2.461 678 S HA -0.113 5.064 4.470 1.178 0.000 0.228 678 S C 0.868 175.468 174.600 -0.001 0.000 1.005 678 S CA 0.484 58.674 58.200 -0.016 0.000 0.942 678 S CB -1.274 61.924 63.200 -0.004 0.000 0.776 678 S HN 0.559 nan 8.310 nan 0.000 0.514 679 C N 1.765 121.067 119.300 0.005 0.000 4.056 679 C HA -0.013 5.154 4.460 1.178 0.000 0.298 679 C C 1.772 176.773 174.990 0.018 0.000 1.456 679 C CA 0.376 59.402 59.018 0.014 0.000 2.037 679 C CB -2.857 24.895 27.740 0.020 0.000 1.295 679 C HN 1.526 nan 8.230 nan 0.000 0.733 680 G N -1.476 107.333 108.800 0.014 0.000 2.159 680 G HA2 -0.259 4.408 3.960 1.178 0.000 0.256 680 G HA3 -0.259 4.408 3.960 1.178 0.000 0.256 680 G C -0.219 174.691 174.900 0.016 0.000 0.977 680 G CA 0.449 45.559 45.100 0.017 0.000 0.652 680 G HN 0.794 nan 8.290 nan 0.000 0.531 681 L N -0.503 120.727 121.223 0.011 0.000 2.381 681 L HA 0.695 5.742 4.340 1.178 0.000 0.268 681 L C -0.120 176.746 176.870 -0.006 0.000 0.997 681 L CA -1.171 53.672 54.840 0.004 0.000 0.818 681 L CB 2.166 44.229 42.059 0.007 0.000 1.310 681 L HN 0.112 nan 8.230 nan 0.000 0.416 682 Q N 2.058 121.851 119.800 -0.013 0.000 2.325 682 Q HA 0.485 5.532 4.340 1.178 0.000 0.262 682 Q C -1.409 174.563 176.000 -0.047 0.000 0.968 682 Q CA -0.456 55.332 55.803 -0.025 0.000 0.877 682 Q CB 1.871 30.601 28.738 -0.013 0.000 1.253 682 Q HN 0.409 nan 8.270 nan 0.000 0.448 683 V N 3.589 123.466 119.914 -0.062 0.000 2.465 683 V HA 0.524 5.351 4.120 1.178 0.000 0.279 683 V C -0.317 175.703 176.094 -0.125 0.000 1.045 683 V CA -0.431 61.817 62.300 -0.087 0.000 0.938 683 V CB 1.457 33.230 31.823 -0.083 0.000 0.986 683 V HN 0.844 nan 8.190 nan 0.000 0.467 684 S N 5.210 120.829 115.700 -0.134 0.000 2.519 684 S HA 0.635 5.812 4.470 1.178 0.000 0.309 684 S C -0.399 174.101 174.600 -0.167 0.000 1.100 684 S CA -0.433 57.674 58.200 -0.154 0.000 1.059 684 S CB 1.300 64.432 63.200 -0.113 0.000 1.008 684 S HN 0.532 nan 8.310 nan 0.000 0.478 685 I N 4.738 125.176 120.570 -0.219 0.000 2.371 685 I HA 0.439 5.316 4.170 1.178 0.000 0.290 685 I C 0.030 176.213 176.117 0.110 0.000 1.028 685 I CA -0.369 60.862 61.300 -0.116 0.000 1.345 685 I CB 0.528 38.407 38.000 -0.202 0.000 1.407 685 I HN 0.600 nan 8.210 nan 0.000 0.501 686 I N 1.919 122.465 120.570 -0.039 0.000 3.145 686 I HA 0.681 5.558 4.170 1.178 0.000 0.313 686 I C -0.947 174.856 176.117 -0.525 0.000 1.122 686 I CA -0.828 60.260 61.300 -0.353 0.000 0.987 686 I CB 2.041 39.802 38.000 -0.398 0.000 1.236 686 I HN 0.462 nan 8.210 nan 0.000 0.453 687 D N 1.869 121.622 120.400 -1.078 0.000 3.916 687 D HA -0.193 5.154 4.640 1.178 0.000 0.250 687 D C -1.291 174.678 176.300 -0.552 0.000 1.058 687 D CA 0.660 54.231 54.000 -0.716 0.000 1.130 687 D CB -0.735 39.855 40.800 -0.350 0.000 0.913 687 D HN 0.621 nan 8.370 nan 0.000 0.418 688 Y N 0.405 120.629 120.300 -0.127 0.000 2.811 688 Y HA 0.198 5.448 4.550 1.167 0.000 0.330 688 Y C 2.242 178.063 175.900 -0.131 0.000 1.081 688 Y CA 0.314 58.322 58.100 -0.153 0.000 1.408 688 Y CB -0.425 38.026 38.460 -0.015 0.000 1.235 688 Y HN 0.323 nan 8.280 nan 0.000 0.529 689 T N -2.934 111.572 114.554 -0.080 0.000 2.833 689 T HA -0.144 4.913 4.350 1.178 0.000 0.269 689 T C 1.352 176.030 174.700 -0.036 0.000 1.054 689 T CA 1.283 63.352 62.100 -0.053 0.000 1.135 689 T CB -0.166 68.678 68.868 -0.040 0.000 0.869 689 T HN 0.461 nan 8.240 nan 0.000 0.466 690 L N 0.930 122.120 121.223 -0.054 0.000 2.728 690 L HA 0.333 5.380 4.340 1.178 0.000 0.238 690 L C 0.575 177.450 176.870 0.010 0.000 1.143 690 L CA -0.383 54.440 54.840 -0.028 0.000 0.937 690 L CB 0.174 42.230 42.059 -0.005 0.000 1.225 690 L HN 0.164 nan 8.230 nan 0.000 0.507 691 S N 0.617 116.306 115.700 -0.019 0.000 2.624 691 S HA 0.423 5.600 4.470 1.178 0.000 0.263 691 S C 0.088 174.736 174.600 0.080 0.000 1.287 691 S CA -0.361 57.814 58.200 -0.041 0.000 0.990 691 S CB 1.609 64.819 63.200 0.016 0.000 0.950 691 S HN 0.214 nan 8.310 nan 0.000 0.561 692 R N 0.640 121.157 120.500 0.028 0.000 2.651 692 R HA 0.617 5.664 4.340 1.178 0.000 0.278 692 R C -2.022 174.339 176.300 0.102 0.000 1.010 692 R CA -0.570 55.615 56.100 0.142 0.000 0.896 692 R CB 1.072 31.488 30.300 0.194 0.000 1.211 692 R HN 0.599 nan 8.270 nan 0.000 0.456 693 L N -0.593 120.708 121.223 0.131 0.000 2.801 693 L HA 0.715 5.762 4.340 1.178 0.000 0.264 693 L C -1.320 175.562 176.870 0.019 0.000 1.086 693 L CA -0.790 54.100 54.840 0.084 0.000 0.920 693 L CB 1.138 43.285 42.059 0.147 0.000 1.529 693 L HN 0.777 nan 8.230 nan 0.000 0.399 694 E N -0.707 119.467 120.200 -0.043 0.000 2.392 694 E HA 0.755 5.812 4.350 1.178 0.000 0.279 694 E C -1.573 174.993 176.600 -0.056 0.000 0.964 694 E CA -1.092 55.281 56.400 -0.045 0.000 0.777 694 E CB 2.421 32.076 29.700 -0.076 0.000 1.249 694 E HN 0.683 nan 8.360 nan 0.000 0.449 695 R N 1.349 121.828 120.500 -0.035 0.000 2.574 695 R HA 0.260 5.307 4.340 1.178 0.000 0.288 695 R C -1.177 175.108 176.300 -0.024 0.000 1.004 695 R CA -0.818 55.261 56.100 -0.036 0.000 0.895 695 R CB 1.276 31.557 30.300 -0.031 0.000 1.191 695 R HN 0.711 nan 8.270 nan 0.000 0.444 696 D N 1.857 122.242 120.400 -0.026 0.000 2.708 696 D HA -0.195 5.152 4.640 1.178 0.000 0.236 696 D C 0.808 177.101 176.300 -0.012 0.000 1.146 696 D CA 1.743 55.734 54.000 -0.016 0.000 0.662 696 D CB -0.832 39.962 40.800 -0.010 0.000 1.059 696 D HN 1.120 nan 8.370 nan 0.000 0.428 697 G N -0.799 107.989 108.800 -0.019 0.000 2.168 697 G HA2 -0.316 4.351 3.960 1.178 0.000 0.263 697 G HA3 -0.316 4.351 3.960 1.178 0.000 0.263 697 G C 0.276 175.176 174.900 -0.000 0.000 0.977 697 G CA 0.352 45.444 45.100 -0.014 0.000 0.659 697 G HN 0.499 nan 8.290 nan 0.000 0.533 698 I N 1.548 122.121 120.570 0.005 0.000 2.307 698 I HA 0.415 5.292 4.170 1.178 0.000 0.289 698 I C 0.638 176.778 176.117 0.038 0.000 1.021 698 I CA -1.151 60.164 61.300 0.027 0.000 1.224 698 I CB 1.094 39.109 38.000 0.025 0.000 1.376 698 I HN -0.110 nan 8.210 nan 0.000 0.470 699 V N 7.369 127.326 119.914 0.072 0.000 2.481 699 V HA 0.435 5.262 4.120 1.178 0.000 0.286 699 V C 0.253 176.483 176.094 0.228 0.000 1.042 699 V CA -0.691 61.673 62.300 0.106 0.000 0.928 699 V CB 2.178 34.030 31.823 0.049 0.000 0.986 699 V HN 0.416 nan 8.190 nan 0.000 0.462 700 V N 6.227 126.279 119.914 0.231 0.000 2.409 700 V HA 0.737 5.564 4.120 1.178 0.000 0.291 700 V C -0.515 175.802 176.094 0.372 0.000 1.020 700 V CA -0.354 62.089 62.300 0.238 0.000 0.848 700 V CB 1.066 32.952 31.823 0.105 0.000 0.990 700 V HN 0.861 nan 8.190 nan 0.000 0.430 701 F N 2.824 122.803 119.950 0.049 0.000 2.817 701 F HA 0.650 5.862 4.527 1.142 0.000 0.317 701 F C -0.897 174.932 175.800 0.048 0.000 1.168 701 F CA -1.705 56.337 58.000 0.069 0.000 0.911 701 F CB 0.952 40.029 39.000 0.129 0.000 1.337 701 F HN 0.406 nan 8.300 nan 0.000 0.464 702 C N 2.523 121.857 119.300 0.056 0.000 2.246 702 C HA 0.471 5.638 4.460 1.178 0.000 0.329 702 C C -0.346 174.596 174.990 -0.079 0.000 1.221 702 C CA -0.375 58.573 59.018 -0.117 0.000 1.697 702 C CB -1.319 26.383 27.740 -0.064 0.000 2.312 702 C HN 0.703 nan 8.230 nan 0.000 0.509 703 D N 3.658 123.892 120.400 -0.277 0.000 2.352 703 D HA 0.174 5.521 4.640 1.178 0.000 0.245 703 D C 0.808 177.043 176.300 -0.108 0.000 1.224 703 D CA -0.029 53.949 54.000 -0.038 0.000 0.879 703 D CB 0.937 41.681 40.800 -0.092 0.000 1.057 703 D HN 0.528 nan 8.370 nan 0.000 0.491 704 V N 1.754 121.481 119.914 -0.312 0.000 3.043 704 V HA 0.152 4.979 4.120 1.178 0.000 0.357 704 V C 1.427 177.471 176.094 -0.084 0.000 1.372 704 V CA 0.321 62.422 62.300 -0.331 0.000 1.214 704 V CB -0.399 31.073 31.823 -0.585 0.000 1.224 704 V HN 0.440 nan 8.190 nan 0.000 0.507 705 S N 0.041 115.802 115.700 0.102 0.000 2.481 705 S HA 0.078 5.255 4.470 1.178 0.000 0.231 705 S C 1.441 176.172 174.600 0.220 0.000 0.996 705 S CA 0.809 59.203 58.200 0.324 0.000 0.942 705 S CB -0.213 63.227 63.200 0.400 0.000 0.768 705 S HN 0.481 nan 8.310 nan 0.000 0.520 706 M N 1.385 121.077 119.600 0.153 0.000 2.313 706 M HA 0.344 5.531 4.480 1.178 0.000 0.273 706 M C -0.151 176.220 176.300 0.117 0.000 1.049 706 M CA -0.170 55.203 55.300 0.122 0.000 1.004 706 M CB -0.300 32.349 32.600 0.083 0.000 1.461 706 M HN 0.199 nan 8.290 nan 0.000 0.514 707 D N 2.370 122.850 120.400 0.133 0.000 2.402 707 D HA 0.287 5.634 4.640 1.178 0.000 0.235 707 D C 1.180 177.581 176.300 0.169 0.000 1.226 707 D CA 0.495 54.539 54.000 0.073 0.000 0.918 707 D CB 0.926 41.688 40.800 -0.064 0.000 1.043 707 D HN 0.385 nan 8.370 nan 0.000 0.506 708 E N 3.315 123.598 120.200 0.139 0.000 2.051 708 E HA -0.212 4.845 4.350 1.178 0.000 0.192 708 E C 1.408 178.088 176.600 0.133 0.000 0.991 708 E CA 1.409 57.917 56.400 0.179 0.000 0.799 708 E CB -0.509 29.254 29.700 0.105 0.000 0.748 708 E HN 0.497 nan 8.360 nan 0.000 0.449 709 D N -0.198 120.208 120.400 0.011 0.000 2.178 709 D HA -0.075 5.272 4.640 1.178 0.000 0.202 709 D C 1.864 178.073 176.300 -0.152 0.000 0.974 709 D CA 0.863 54.833 54.000 -0.050 0.000 0.841 709 D CB -0.289 40.470 40.800 -0.068 0.000 0.953 709 D HN 0.319 nan 8.370 nan 0.000 0.478 710 L N -0.261 120.753 121.223 -0.348 0.000 2.129 710 L HA -0.155 4.892 4.340 1.178 0.000 0.212 710 L C 1.167 177.669 176.870 -0.614 0.000 1.087 710 L CA 1.609 56.031 54.840 -0.697 0.000 0.757 710 L CB -0.443 40.944 42.059 -1.120 0.000 0.896 710 L HN -0.046 nan 8.230 nan 0.000 0.434 711 F N -1.768 118.215 119.950 0.055 0.000 2.695 711 F HA 0.196 5.395 4.527 1.120 0.000 0.303 711 F C 1.749 177.625 175.800 0.127 0.000 1.091 711 F CA 0.567 58.658 58.000 0.151 0.000 1.300 711 F CB -0.806 38.285 39.000 0.151 0.000 1.071 711 F HN 0.162 nan 8.300 nan 0.000 0.578 712 T N -2.617 112.038 114.554 0.168 0.000 3.174 712 T HA 0.429 5.486 4.350 1.178 0.000 0.269 712 T C 0.936 175.647 174.700 0.019 0.000 1.017 712 T CA -0.160 62.002 62.100 0.104 0.000 0.899 712 T CB -0.303 68.604 68.868 0.065 0.000 1.077 712 T HN 0.095 nan 8.240 nan 0.000 0.552 713 G N 0.350 109.159 108.800 0.014 0.000 2.634 713 G HA2 0.507 5.174 3.960 1.178 0.000 0.255 713 G HA3 0.507 5.174 3.960 1.178 0.000 0.255 713 G C -1.117 173.701 174.900 -0.137 0.000 1.205 713 G CA -0.214 44.724 45.100 -0.269 0.000 0.884 713 G HN 0.360 nan 8.290 nan 0.000 0.549 714 D N -2.433 117.750 120.400 -0.361 0.000 2.654 714 D HA 0.484 5.831 4.640 1.178 0.000 0.231 714 D C 0.553 176.879 176.300 0.043 0.000 1.239 714 D CA 0.745 54.725 54.000 -0.032 0.000 0.790 714 D CB 1.411 42.188 40.800 -0.039 0.000 1.480 714 D HN 1.220 nan 8.370 nan 0.000 0.442 715 G N 1.680 110.589 108.800 0.181 0.000 2.179 715 G HA2 -0.082 4.585 3.960 1.178 0.000 0.220 715 G HA3 -0.082 4.585 3.960 1.178 0.000 0.220 715 G C -0.234 174.834 174.900 0.281 0.000 0.990 715 G CA 0.238 45.454 45.100 0.192 0.000 0.646 715 G HN 0.636 nan 8.290 nan 0.000 0.517 716 D N -2.063 118.581 120.400 0.406 0.000 2.803 716 D HA 0.284 5.631 4.640 1.178 0.000 0.218 716 D C 0.604 177.086 176.300 0.303 0.000 1.245 716 D CA -0.646 53.543 54.000 0.315 0.000 0.821 716 D CB 0.785 41.747 40.800 0.270 0.000 1.626 716 D HN -0.087 nan 8.370 nan 0.000 0.487 717 Y N 2.731 123.080 120.300 0.083 0.000 2.298 717 Y HA -0.210 5.056 4.550 1.193 0.000 0.287 717 Y C 2.201 178.086 175.900 -0.025 0.000 1.164 717 Y CA 2.422 60.555 58.100 0.054 0.000 1.229 717 Y CB -0.059 38.421 38.460 0.033 0.000 0.977 717 Y HN 0.583 nan 8.280 nan 0.000 0.538 718 Q N -0.773 118.942 119.800 -0.141 0.000 2.096 718 Q HA -0.260 4.787 4.340 1.178 0.000 0.208 718 Q C 1.817 177.380 176.000 -0.729 0.000 0.993 718 Q CA 2.515 57.919 55.803 -0.666 0.000 0.862 718 Q CB -0.452 27.853 28.738 -0.722 0.000 0.915 718 Q HN 0.512 nan 8.270 nan 0.000 0.416 719 F N 0.711 120.662 119.950 0.003 0.000 2.456 719 F HA -0.066 5.167 4.527 1.177 0.000 0.298 719 F C 1.860 177.715 175.800 0.092 0.000 1.104 719 F CA 0.692 58.798 58.000 0.177 0.000 1.435 719 F CB -0.111 39.017 39.000 0.214 0.000 1.078 719 F HN 0.109 nan 8.300 nan 0.000 0.546 720 D N 0.409 120.856 120.400 0.078 0.000 2.183 720 D HA -0.109 5.238 4.640 1.178 0.000 0.203 720 D C 2.469 178.657 176.300 -0.187 0.000 0.969 720 D CA 0.938 54.960 54.000 0.037 0.000 0.842 720 D CB -0.070 40.819 40.800 0.149 0.000 0.957 720 D HN 0.143 nan 8.370 nan 0.000 0.484 721 I N 0.897 121.099 120.570 -0.613 0.000 2.208 721 I HA -0.271 4.606 4.170 1.178 0.000 0.245 721 I C 2.246 178.095 176.117 -0.446 0.000 1.097 721 I CA 1.107 61.885 61.300 -0.870 0.000 1.363 721 I CB -1.419 35.474 38.000 -1.846 0.000 1.051 721 I HN 0.040 nan 8.210 nan 0.000 0.413 722 Y N 1.333 121.624 120.300 -0.016 0.000 2.128 722 Y HA -0.199 5.032 4.550 1.136 0.000 0.284 722 Y C 2.847 179.049 175.900 0.504 0.000 1.154 722 Y CA 1.296 59.572 58.100 0.294 0.000 1.149 722 Y CB -0.987 37.587 38.460 0.191 0.000 0.976 722 Y HN 0.131 nan 8.280 nan 0.000 0.505 723 R N -0.036 120.761 120.500 0.494 0.000 2.073 723 R HA -0.139 4.908 4.340 1.178 0.000 0.234 723 R C 2.236 178.633 176.300 0.161 0.000 1.134 723 R CA 1.612 57.916 56.100 0.341 0.000 0.952 723 R CB -0.726 29.720 30.300 0.243 0.000 0.850 723 R HN 0.348 nan 8.270 nan 0.000 0.433 724 L N 0.199 121.468 121.223 0.076 0.000 2.083 724 L HA -0.176 4.871 4.340 1.178 0.000 0.209 724 L C 2.604 179.478 176.870 0.007 0.000 1.083 724 L CA 1.259 56.105 54.840 0.010 0.000 0.752 724 L CB -0.344 41.682 42.059 -0.056 0.000 0.899 724 L HN 0.253 nan 8.230 nan 0.000 0.433 725 M N -0.314 119.315 119.600 0.049 0.000 2.086 725 M HA -0.258 4.929 4.480 1.178 0.000 0.261 725 M C 2.425 178.660 176.300 -0.107 0.000 1.067 725 M CA 1.798 57.131 55.300 0.056 0.000 1.116 725 M CB -0.385 32.407 32.600 0.320 0.000 1.348 725 M HN 0.132 nan 8.290 nan 0.000 0.407 726 K N 0.836 121.268 120.400 0.053 0.000 2.063 726 K HA -0.232 4.795 4.320 1.178 0.000 0.208 726 K C 2.011 178.471 176.600 -0.232 0.000 1.048 726 K CA 1.663 57.856 56.287 -0.155 0.000 0.928 726 K CB -0.089 32.322 32.500 -0.148 0.000 0.713 726 K HN 0.151 nan 8.250 nan 0.000 0.442 727 K N 0.763 121.084 120.400 -0.133 0.000 2.032 727 K HA -0.256 4.771 4.320 1.178 0.000 0.209 727 K C 2.085 178.570 176.600 -0.191 0.000 1.048 727 K CA 2.062 58.271 56.287 -0.130 0.000 0.927 727 K CB -0.159 32.304 32.500 -0.062 0.000 0.712 727 K HN 0.139 nan 8.250 nan 0.000 0.441 728 E N 1.403 121.483 120.200 -0.200 0.000 2.077 728 E HA -0.210 4.847 4.350 1.178 0.000 0.193 728 E C 1.186 177.434 176.600 -0.586 0.000 0.989 728 E CA 2.091 58.330 56.400 -0.268 0.000 0.800 728 E CB -0.250 29.385 29.700 -0.108 0.000 0.746 728 E HN 0.612 nan 8.360 nan 0.000 0.452 729 N N -0.335 117.928 118.700 -0.728 0.000 2.280 729 N HA -0.007 5.440 4.740 1.178 0.000 0.192 729 N C -0.434 174.740 175.510 -0.560 0.000 1.109 729 N CA 0.429 52.891 53.050 -0.979 0.000 0.855 729 N CB -0.118 37.772 38.487 -0.995 0.000 0.974 729 N HN 0.088 nan 8.380 nan 0.000 0.482 730 N N 0.811 119.272 118.700 -0.398 0.000 2.725 730 N HA -0.266 5.181 4.740 1.178 0.000 0.249 730 N C -0.532 174.838 175.510 -0.233 0.000 1.103 730 N CA 1.068 53.969 53.050 -0.248 0.000 0.707 730 N CB -1.684 36.702 38.487 -0.169 0.000 1.043 730 N HN 0.530 nan 8.380 nan 0.000 0.553 731 N N -0.743 117.756 118.700 -0.334 0.000 2.708 731 N HA -0.220 5.227 4.740 1.178 0.000 0.251 731 N C -0.858 174.527 175.510 -0.208 0.000 1.123 731 N CA 1.207 54.125 53.050 -0.219 0.000 0.739 731 N CB -0.553 37.937 38.487 0.006 0.000 1.113 731 N HN 0.499 nan 8.380 nan 0.000 0.561 732 R N -0.324 119.959 120.500 -0.361 0.000 2.369 732 R HA 0.152 5.199 4.340 1.178 0.000 0.310 732 R C 0.181 176.314 176.300 -0.278 0.000 1.141 732 R CA -0.356 55.638 56.100 -0.178 0.000 1.116 732 R CB -0.135 30.110 30.300 -0.091 0.000 1.135 732 R HN 0.321 nan 8.270 nan 0.000 0.529 733 W N 1.074 122.414 121.300 0.065 0.000 2.800 733 W HA 0.092 4.881 4.660 0.216 0.000 0.249 733 W C 1.957 178.218 176.519 -0.429 0.000 1.294 733 W CA 0.410 57.789 57.345 0.056 0.000 1.402 733 W CB 0.249 29.910 29.460 0.335 0.000 1.126 733 W HN 0.680 nan 8.180 nan 0.000 0.652 734 G N 0.258 108.714 108.800 -0.573 0.000 2.448 734 G HA2 -0.101 4.566 3.960 1.178 0.000 0.218 734 G HA3 -0.101 4.566 3.960 1.178 0.000 0.218 734 G C 0.534 175.167 174.900 -0.445 0.000 1.135 734 G CA 0.035 44.469 45.100 -1.110 0.000 0.784 734 G HN 0.194 nan 8.290 nan 0.000 0.543 735 E N -0.864 119.226 120.200 -0.184 0.000 2.392 735 E HA 0.199 5.256 4.350 1.178 0.000 0.256 735 E C -1.087 175.537 176.600 0.040 0.000 1.145 735 E CA -0.706 55.664 56.400 -0.050 0.000 0.929 735 E CB 0.855 30.576 29.700 0.036 0.000 0.998 735 E HN 0.138 nan 8.360 nan 0.000 0.442 736 Y N 1.957 122.141 120.300 -0.194 0.000 2.404 736 Y HA 0.123 5.365 4.550 1.155 0.000 0.344 736 Y C -0.777 174.911 175.900 -0.352 0.000 0.970 736 Y CA -0.566 57.430 58.100 -0.173 0.000 1.180 736 Y CB 0.283 38.666 38.460 -0.129 0.000 1.138 736 Y HN 0.415 nan 8.280 nan 0.000 0.510 737 H N 8.643 127.563 119.070 -0.251 0.000 2.448 737 H HA 0.203 5.453 4.556 1.157 0.000 0.237 737 H C -2.035 173.130 175.328 -0.272 0.000 1.391 737 H CA -1.641 54.238 56.048 -0.281 0.000 1.477 737 H CB 1.093 30.770 29.762 -0.141 0.000 1.520 737 H HN 0.545 nan 8.280 nan 0.000 0.502 738 P HA -0.196 nan 4.420 nan 0.000 0.228 738 P C 1.415 178.747 177.300 0.053 0.000 1.151 738 P CA 0.733 63.723 63.100 -0.184 0.000 0.770 738 P CB 0.061 31.604 31.700 -0.261 0.000 0.786 739 Y N 2.432 122.703 120.300 -0.049 0.000 2.384 739 Y HA -0.220 5.030 4.550 1.167 0.000 0.289 739 Y C 2.456 178.369 175.900 0.022 0.000 1.152 739 Y CA 1.683 59.782 58.100 -0.002 0.000 1.258 739 Y CB -0.831 37.619 38.460 -0.018 0.000 0.979 739 Y HN 0.080 nan 8.280 nan 0.000 0.549 740 S N -0.348 115.380 115.700 0.048 0.000 2.382 740 S HA -0.215 4.962 4.470 1.178 0.000 0.228 740 S C 1.843 176.506 174.600 0.106 0.000 1.027 740 S CA 1.341 59.564 58.200 0.038 0.000 0.991 740 S CB -0.602 62.714 63.200 0.193 0.000 0.823 740 S HN 0.513 nan 8.310 nan 0.000 0.469 741 N N 1.927 120.712 118.700 0.142 0.000 2.120 741 N HA -0.045 5.402 4.740 1.178 0.000 0.188 741 N C 1.835 177.411 175.510 0.109 0.000 1.024 741 N CA 1.475 54.642 53.050 0.194 0.000 0.852 741 N CB -0.945 37.661 38.487 0.198 0.000 1.003 741 N HN 0.389 nan 8.380 nan 0.000 0.424 742 V N 1.884 121.781 119.914 -0.029 0.000 2.295 742 V HA -0.184 4.643 4.120 1.178 0.000 0.246 742 V C 2.469 178.427 176.094 -0.227 0.000 1.049 742 V CA 1.204 63.428 62.300 -0.128 0.000 1.024 742 V CB -0.654 31.047 31.823 -0.202 0.000 0.648 742 V HN 0.202 nan 8.190 nan 0.000 0.447 743 L N -1.666 119.302 121.223 -0.425 0.000 2.012 743 L HA -0.224 4.823 4.340 1.178 0.000 0.210 743 L C 2.465 179.142 176.870 -0.323 0.000 1.073 743 L CA 2.244 56.821 54.840 -0.439 0.000 0.748 743 L CB -0.591 41.115 42.059 -0.589 0.000 0.891 743 L HN 0.360 nan 8.230 nan 0.000 0.431 744 W N -0.078 121.163 121.300 -0.099 0.000 2.358 744 W HA -0.181 5.136 4.660 1.094 0.000 0.303 744 W C 2.440 179.013 176.519 0.090 0.000 1.208 744 W CA 0.596 57.917 57.345 -0.040 0.000 1.274 744 W CB -0.320 29.102 29.460 -0.063 0.000 1.138 744 W HN 0.043 nan 8.180 nan 0.000 0.515 745 L N -0.994 120.386 121.223 0.262 0.000 2.131 745 L HA -0.265 4.782 4.340 1.178 0.000 0.210 745 L C 2.626 179.596 176.870 0.167 0.000 1.092 745 L CA 1.334 56.304 54.840 0.215 0.000 0.759 745 L CB -0.991 41.175 42.059 0.178 0.000 0.903 745 L HN 0.214 nan 8.230 nan 0.000 0.435 746 H N -0.686 118.381 119.070 -0.004 0.000 2.326 746 H HA -0.262 4.999 4.556 1.175 0.000 0.301 746 H C 2.297 177.728 175.328 0.172 0.000 1.081 746 H CA 2.178 58.219 56.048 -0.011 0.000 1.334 746 H CB -0.055 29.648 29.762 -0.099 0.000 1.385 746 H HN 0.396 nan 8.280 nan 0.000 0.504 747 Y N 1.293 121.608 120.300 0.026 0.000 2.151 747 Y HA -0.233 5.033 4.550 1.193 0.000 0.284 747 Y C 2.359 178.265 175.900 0.010 0.000 1.166 747 Y CA 1.643 59.736 58.100 -0.011 0.000 1.163 747 Y CB -0.565 37.694 38.460 -0.335 0.000 0.974 747 Y HN 0.127 nan 8.280 nan 0.000 0.511 748 L N -0.597 120.615 121.223 -0.018 0.000 2.072 748 L HA -0.177 4.870 4.340 1.178 0.000 0.205 748 L C 2.429 179.248 176.870 -0.085 0.000 1.079 748 L CA 1.685 56.477 54.840 -0.080 0.000 0.752 748 L CB -0.841 41.329 42.059 0.184 0.000 0.906 748 L HN 0.207 nan 8.230 nan 0.000 0.436 749 T N -1.087 113.479 114.554 0.020 0.000 2.720 749 T HA -0.272 4.785 4.350 1.178 0.000 0.268 749 T C 1.442 176.076 174.700 -0.110 0.000 1.037 749 T CA 1.912 64.043 62.100 0.052 0.000 1.144 749 T CB -0.335 68.638 68.868 0.175 0.000 0.864 749 T HN 0.388 nan 8.240 nan 0.000 0.444 750 D N 0.698 120.986 120.400 -0.187 0.000 2.097 750 D HA -0.112 5.235 4.640 1.178 0.000 0.195 750 D C 2.251 178.351 176.300 -0.333 0.000 0.989 750 D CA 0.951 54.765 54.000 -0.311 0.000 0.827 750 D CB 0.044 40.724 40.800 -0.200 0.000 0.966 750 D HN 0.017 nan 8.370 nan 0.000 0.456 751 K N -0.118 120.019 120.400 -0.439 0.000 2.063 751 K HA -0.102 4.925 4.320 1.178 0.000 0.208 751 K C 2.093 178.567 176.600 -0.211 0.000 1.048 751 K CA 0.776 56.759 56.287 -0.506 0.000 0.928 751 K CB -0.341 31.652 32.500 -0.845 0.000 0.713 751 K HN 0.358 nan 8.250 nan 0.000 0.442 752 M N 0.292 119.831 119.600 -0.101 0.000 2.159 752 M HA -0.100 5.087 4.480 1.178 0.000 0.263 752 M C 2.176 178.526 176.300 0.084 0.000 1.063 752 M CA 1.293 56.627 55.300 0.057 0.000 1.110 752 M CB -0.598 32.061 32.600 0.098 0.000 1.374 752 M HN 0.067 nan 8.290 nan 0.000 0.411 753 L N -1.122 120.071 121.223 -0.050 0.000 2.375 753 L HA -0.109 4.938 4.340 1.178 0.000 0.215 753 L C 2.024 178.858 176.870 -0.060 0.000 1.108 753 L CA 0.730 55.530 54.840 -0.066 0.000 0.830 753 L CB -0.071 41.858 42.059 -0.216 0.000 0.959 753 L HN 0.262 nan 8.230 nan 0.000 0.457 754 K N -1.225 119.119 120.400 -0.093 0.000 2.424 754 K HA 0.135 5.162 4.320 1.178 0.000 0.198 754 K C 1.172 177.743 176.600 -0.048 0.000 1.190 754 K CA 0.176 56.412 56.287 -0.086 0.000 0.935 754 K CB 0.620 33.035 32.500 -0.140 0.000 1.087 754 K HN 0.112 nan 8.250 nan 0.000 0.524 755 Q N -0.101 119.672 119.800 -0.045 0.000 2.139 755 Q HA 0.285 5.332 4.340 1.178 0.000 0.219 755 Q C -0.511 175.544 176.000 0.092 0.000 0.805 755 Q CA -0.143 55.678 55.803 0.030 0.000 1.024 755 Q CB 1.037 29.765 28.738 -0.016 0.000 1.163 755 Q HN 0.098 nan 8.270 nan 0.000 0.485 756 M N 1.108 120.696 119.600 -0.020 0.000 2.508 756 M HA 0.399 5.586 4.480 1.178 0.000 0.327 756 M C 0.014 176.105 176.300 -0.348 0.000 1.160 756 M CA -0.367 54.795 55.300 -0.230 0.000 0.980 756 M CB 1.686 34.008 32.600 -0.464 0.000 1.693 756 M HN -0.072 nan 8.290 nan 0.000 0.452 757 T N -0.449 113.847 114.554 -0.431 0.000 2.841 757 T HA 0.773 5.830 4.350 1.178 0.000 0.283 757 T C -0.881 173.546 174.700 -0.455 0.000 1.000 757 T CA -0.537 61.383 62.100 -0.300 0.000 0.977 757 T CB 0.972 69.769 68.868 -0.118 0.000 0.979 757 T HN 0.335 nan 8.240 nan 0.000 0.446 758 F N 0.801 120.756 119.950 0.008 0.000 2.522 758 F HA 0.582 5.815 4.527 1.177 0.000 0.324 758 F C 1.779 177.581 175.800 0.003 0.000 1.077 758 F CA -1.252 56.751 58.000 0.006 0.000 0.944 758 F CB 2.201 41.203 39.000 0.004 0.000 1.175 758 F HN 0.601 nan 8.300 nan 0.000 0.468 759 K N 0.484 120.996 120.400 0.187 0.000 2.032 759 K HA -0.053 4.974 4.320 1.178 0.000 0.209 759 K C 0.526 177.185 176.600 0.098 0.000 1.048 759 K CA 1.557 57.907 56.287 0.104 0.000 0.927 759 K CB -0.594 31.951 32.500 0.075 0.000 0.712 759 K HN 0.731 nan 8.250 nan 0.000 0.441 760 T N 2.267 116.885 114.554 0.106 0.000 2.780 760 T HA 0.411 5.468 4.350 1.178 0.000 0.294 760 T C -0.180 174.559 174.700 0.065 0.000 0.949 760 T CA -0.477 61.658 62.100 0.059 0.000 1.074 760 T CB 1.363 70.242 68.868 0.018 0.000 0.910 760 T HN 0.101 nan 8.240 nan 0.000 0.501 761 K N 1.090 121.518 120.400 0.047 0.000 2.179 761 K HA 0.403 5.430 4.320 1.178 0.000 0.238 761 K C 0.039 176.641 176.600 0.003 0.000 1.033 761 K CA -1.095 55.220 56.287 0.046 0.000 0.926 761 K CB 0.522 33.048 32.500 0.043 0.000 1.151 761 K HN 0.643 nan 8.250 nan 0.000 0.492 762 C N 3.067 122.368 119.300 0.002 0.000 2.183 762 C HA 0.372 5.539 4.460 1.178 0.000 0.409 762 C C -0.375 174.607 174.990 -0.013 0.000 1.022 762 C CA -0.294 58.711 59.018 -0.021 0.000 1.367 762 C CB -2.521 25.206 27.740 -0.022 0.000 1.650 762 C HN 0.781 nan 8.230 nan 0.000 0.499 763 N N 1.177 119.869 118.700 -0.015 0.000 2.261 763 N HA 0.122 5.569 4.740 1.178 0.000 0.241 763 N C -0.370 175.133 175.510 -0.012 0.000 1.374 763 N CA -0.055 52.989 53.050 -0.010 0.000 0.802 763 N CB 0.042 38.527 38.487 -0.002 0.000 1.339 763 N HN 0.523 nan 8.380 nan 0.000 0.498 764 T N -4.266 110.277 114.554 -0.019 0.000 2.901 764 T HA 0.569 5.626 4.350 1.178 0.000 0.293 764 T C -2.201 172.485 174.700 -0.022 0.000 1.084 764 T CA -1.574 60.515 62.100 -0.019 0.000 1.008 764 T CB 2.328 71.184 68.868 -0.020 0.000 1.170 764 T HN -0.326 nan 8.240 nan 0.000 0.509 765 P HA -0.005 nan 4.420 nan 0.000 0.213 765 P C 1.860 179.145 177.300 -0.026 0.000 1.170 765 P CA 1.894 64.983 63.100 -0.019 0.000 0.898 765 P CB -0.470 31.222 31.700 -0.014 0.000 0.787 766 A N -0.705 122.099 122.820 -0.026 0.000 1.927 766 A HA -0.262 4.765 4.320 1.178 0.000 0.220 766 A C 2.198 179.753 177.584 -0.048 0.000 1.185 766 A CA 2.280 54.298 52.037 -0.033 0.000 0.639 766 A CB -1.415 17.567 19.000 -0.029 0.000 0.820 766 A HN 0.086 nan 8.150 nan 0.000 0.451 767 M N -0.885 118.683 119.600 -0.054 0.000 2.156 767 M HA -0.075 5.112 4.480 1.178 0.000 0.264 767 M C 2.313 178.568 176.300 -0.075 0.000 1.067 767 M CA 1.864 57.117 55.300 -0.078 0.000 1.131 767 M CB -1.035 31.518 32.600 -0.079 0.000 1.368 767 M HN 0.505 nan 8.290 nan 0.000 0.416 768 K N 0.411 120.780 120.400 -0.052 0.000 2.097 768 K HA -0.170 4.857 4.320 1.178 0.000 0.205 768 K C 1.871 178.446 176.600 -0.042 0.000 1.050 768 K CA 1.715 57.976 56.287 -0.043 0.000 0.938 768 K CB -0.416 32.066 32.500 -0.029 0.000 0.718 768 K HN 0.640 nan 8.250 nan 0.000 0.442 769 Q N -0.432 119.344 119.800 -0.040 0.000 2.046 769 Q HA -0.119 4.929 4.340 1.178 0.000 0.200 769 Q C 2.017 177.989 176.000 -0.047 0.000 0.975 769 Q CA 1.977 57.758 55.803 -0.036 0.000 0.836 769 Q CB -0.160 28.560 28.738 -0.030 0.000 0.896 769 Q HN 0.409 nan 8.270 nan 0.000 0.428 770 I N 1.498 122.030 120.570 -0.063 0.000 2.163 770 I HA -0.268 4.609 4.170 1.178 0.000 0.243 770 I C 2.398 178.465 176.117 -0.084 0.000 1.085 770 I CA 1.661 62.913 61.300 -0.081 0.000 1.347 770 I CB -1.291 36.647 38.000 -0.103 0.000 1.044 770 I HN 0.333 nan 8.210 nan 0.000 0.408 771 K N 0.827 121.174 120.400 -0.088 0.000 2.074 771 K HA -0.192 4.835 4.320 1.178 0.000 0.209 771 K C 2.326 178.900 176.600 -0.043 0.000 1.048 771 K CA 1.486 57.727 56.287 -0.077 0.000 0.926 771 K CB -0.011 32.444 32.500 -0.076 0.000 0.713 771 K HN 0.201 nan 8.250 nan 0.000 0.444 772 R N 0.400 120.880 120.500 -0.032 0.000 2.081 772 R HA -0.098 4.949 4.340 1.178 0.000 0.235 772 R C 2.345 178.647 176.300 0.004 0.000 1.131 772 R CA 1.646 57.740 56.100 -0.010 0.000 0.960 772 R CB -0.128 30.167 30.300 -0.009 0.000 0.856 772 R HN 0.187 nan 8.270 nan 0.000 0.436 773 K N 0.499 120.890 120.400 -0.016 0.000 2.063 773 K HA -0.118 4.909 4.320 1.178 0.000 0.208 773 K C 2.084 178.683 176.600 -0.003 0.000 1.048 773 K CA 1.369 57.645 56.287 -0.019 0.000 0.928 773 K CB -0.147 32.312 32.500 -0.068 0.000 0.713 773 K HN 0.168 nan 8.250 nan 0.000 0.442 774 I N 1.129 121.686 120.570 -0.022 0.000 2.315 774 I HA -0.270 4.607 4.170 1.178 0.000 0.248 774 I C 2.435 178.623 176.117 0.118 0.000 1.117 774 I CA 1.194 62.513 61.300 0.031 0.000 1.404 774 I CB -0.249 37.742 38.000 -0.015 0.000 1.071 774 I HN 0.227 nan 8.210 nan 0.000 0.419 775 Q N 0.350 120.185 119.800 0.058 0.000 2.084 775 Q HA -0.249 4.798 4.340 1.178 0.000 0.202 775 Q C 2.270 178.355 176.000 0.142 0.000 0.978 775 Q CA 1.482 57.329 55.803 0.073 0.000 0.844 775 Q CB -0.177 28.576 28.738 0.026 0.000 0.898 775 Q HN 0.403 nan 8.270 nan 0.000 0.426 776 E N 0.354 120.632 120.200 0.130 0.000 2.106 776 E HA -0.185 4.872 4.350 1.178 0.000 0.192 776 E C 1.744 178.488 176.600 0.240 0.000 0.984 776 E CA 0.735 57.230 56.400 0.159 0.000 0.806 776 E CB -0.099 29.680 29.700 0.131 0.000 0.750 776 E HN 0.258 nan 8.360 nan 0.000 0.458 777 F N 2.060 122.028 119.950 0.030 0.000 2.095 777 F HA -0.241 4.993 4.527 1.179 0.000 0.298 777 F C 2.473 178.273 175.800 -0.001 0.000 1.104 777 F CA 2.166 60.082 58.000 -0.139 0.000 1.232 777 F CB -0.806 37.987 39.000 -0.345 0.000 0.987 777 F HN 0.203 nan 8.300 nan 0.000 0.475 778 H N 1.131 120.184 119.070 -0.028 0.000 2.352 778 H HA -0.199 5.064 4.556 1.179 0.000 0.299 778 H C 2.272 177.636 175.328 0.060 0.000 1.097 778 H CA 2.042 58.066 56.048 -0.040 0.000 1.311 778 H CB -0.105 29.640 29.762 -0.029 0.000 1.377 778 H HN 0.407 nan 8.280 nan 0.000 0.504 779 R N 0.392 120.947 120.500 0.092 0.000 2.275 779 R HA -0.005 5.042 4.340 1.178 0.000 0.199 779 R C 1.825 178.142 176.300 0.029 0.000 0.989 779 R CA 1.359 57.481 56.100 0.037 0.000 1.016 779 R CB -0.203 30.146 30.300 0.083 0.000 0.918 779 R HN 0.274 nan 8.270 nan 0.000 0.473 780 T N -1.600 113.000 114.554 0.077 0.000 2.990 780 T HA 0.097 5.154 4.350 1.178 0.000 0.249 780 T C 1.967 176.792 174.700 0.208 0.000 1.039 780 T CA 0.158 62.362 62.100 0.173 0.000 1.036 780 T CB 0.009 69.065 68.868 0.313 0.000 0.994 780 T HN 0.325 nan 8.240 nan 0.000 0.489 781 M N 1.058 120.618 119.600 -0.066 0.000 2.279 781 M HA 0.180 5.367 4.480 1.178 0.000 0.264 781 M C 1.782 178.105 176.300 0.038 0.000 1.062 781 M CA 1.445 56.608 55.300 -0.228 0.000 1.099 781 M CB -1.070 31.020 32.600 -0.850 0.000 1.394 781 M HN 0.112 nan 8.290 nan 0.000 0.426 782 L N 1.157 122.346 121.223 -0.058 0.000 2.549 782 L HA -0.093 4.954 4.340 1.178 0.000 0.229 782 L C 1.234 178.242 176.870 0.231 0.000 1.158 782 L CA 0.399 55.254 54.840 0.025 0.000 0.842 782 L CB -0.913 41.036 42.059 -0.184 0.000 0.952 782 L HN 0.469 nan 8.230 nan 0.000 0.452 783 N N -0.468 118.376 118.700 0.241 0.000 2.322 783 N HA 0.115 5.562 4.740 1.178 0.000 0.194 783 N C -0.115 175.426 175.510 0.051 0.000 1.126 783 N CA 0.289 53.410 53.050 0.118 0.000 0.845 783 N CB 0.269 38.772 38.487 0.027 0.000 0.976 783 N HN 0.155 nan 8.380 nan 0.000 0.475 784 F N -0.057 119.962 119.950 0.115 0.000 2.470 784 F HA 0.206 5.437 4.527 1.174 0.000 0.329 784 F C 1.700 177.617 175.800 0.195 0.000 1.072 784 F CA -0.905 57.176 58.000 0.134 0.000 0.989 784 F CB 1.478 40.573 39.000 0.158 0.000 1.193 784 F HN -0.116 nan 8.300 nan 0.000 0.481 785 S N -0.674 115.201 115.700 0.290 0.000 2.535 785 S HA 0.261 5.438 4.470 1.178 0.000 0.214 785 S C 0.088 174.825 174.600 0.229 0.000 0.980 785 S CA 0.358 58.681 58.200 0.204 0.000 0.907 785 S CB -0.335 62.903 63.200 0.063 0.000 0.790 785 S HN 0.679 nan 8.310 nan 0.000 0.510 786 S N -1.201 114.649 115.700 0.250 0.000 2.627 786 S HA 0.713 5.890 4.470 1.178 0.000 0.268 786 S C 0.596 175.322 174.600 0.210 0.000 1.130 786 S CA -0.457 57.857 58.200 0.190 0.000 0.819 786 S CB 0.635 63.925 63.200 0.148 0.000 1.100 786 S HN 0.524 nan 8.310 nan 0.000 0.465 787 A N 1.069 124.000 122.820 0.185 0.000 1.972 787 A HA 0.070 5.097 4.320 1.178 0.000 0.219 787 A C 1.985 179.669 177.584 0.167 0.000 1.169 787 A CA 2.404 54.545 52.037 0.173 0.000 0.635 787 A CB -1.677 17.422 19.000 0.165 0.000 0.810 787 A HN 0.934 nan 8.150 nan 0.000 0.446 788 T N -0.232 114.429 114.554 0.178 0.000 2.708 788 T HA -0.144 4.913 4.350 1.178 0.000 0.266 788 T C 1.729 176.554 174.700 0.208 0.000 1.037 788 T CA 1.602 63.804 62.100 0.170 0.000 1.146 788 T CB -0.412 68.558 68.868 0.170 0.000 0.865 788 T HN 0.599 nan 8.240 nan 0.000 0.435 789 D N 0.970 121.517 120.400 0.245 0.000 2.104 789 D HA -0.073 5.274 4.640 1.178 0.000 0.194 789 D C 2.078 178.660 176.300 0.469 0.000 0.994 789 D CA 1.020 55.221 54.000 0.335 0.000 0.830 789 D CB -0.415 40.594 40.800 0.348 0.000 0.959 789 D HN 0.273 nan 8.370 nan 0.000 0.452 790 L N -0.313 121.146 121.223 0.394 0.000 2.012 790 L HA -0.188 4.859 4.340 1.178 0.000 0.210 790 L C 2.550 179.662 176.870 0.404 0.000 1.073 790 L CA 0.820 55.821 54.840 0.269 0.000 0.748 790 L CB -0.507 41.685 42.059 0.222 0.000 0.891 790 L HN 0.192 nan 8.230 nan 0.000 0.431 791 L N -0.681 120.695 121.223 0.256 0.000 2.017 791 L HA -0.222 4.825 4.340 1.178 0.000 0.208 791 L C 2.457 179.474 176.870 0.245 0.000 1.073 791 L CA 1.826 56.739 54.840 0.122 0.000 0.745 791 L CB -0.468 41.566 42.059 -0.041 0.000 0.894 791 L HN 0.281 nan 8.230 nan 0.000 0.432 792 C N -0.969 118.477 119.300 0.243 0.000 2.450 792 C HA -0.035 5.132 4.460 1.178 0.000 0.279 792 C C 2.515 177.652 174.990 0.245 0.000 1.335 792 C CA 0.594 59.748 59.018 0.227 0.000 1.749 792 C CB -0.702 27.154 27.740 0.193 0.000 1.963 792 C HN 0.624 nan 8.230 nan 0.000 0.501 793 Q N -1.867 118.128 119.800 0.325 0.000 2.369 793 Q HA 0.099 5.146 4.340 1.178 0.000 0.254 793 Q C 0.536 176.759 176.000 0.371 0.000 0.858 793 Q CA -0.020 55.989 55.803 0.343 0.000 0.961 793 Q CB 0.026 29.005 28.738 0.402 0.000 1.119 793 Q HN 0.664 nan 8.270 nan 0.000 0.538 794 H N 1.517 120.762 119.070 0.293 0.000 2.764 794 H HA 0.022 5.285 4.556 1.179 0.000 0.341 794 H C 1.115 176.431 175.328 -0.020 0.000 1.072 794 H CA 0.760 56.846 56.048 0.064 0.000 1.444 794 H CB 1.364 30.966 29.762 -0.267 0.000 1.458 794 H HN 0.182 nan 8.280 nan 0.000 0.572 795 S N 4.470 120.088 115.700 -0.137 0.000 2.419 795 S HA -0.182 4.995 4.470 1.178 0.000 0.233 795 S C 2.138 176.713 174.600 -0.042 0.000 1.016 795 S CA 0.848 59.022 58.200 -0.044 0.000 0.974 795 S CB -0.193 62.951 63.200 -0.093 0.000 0.786 795 S HN 0.570 nan 8.310 nan 0.000 0.492 796 L N 0.494 121.686 121.223 -0.051 0.000 2.129 796 L HA 0.072 5.119 4.340 1.178 0.000 0.212 796 L C 1.116 177.632 176.870 -0.589 0.000 1.087 796 L CA 1.694 56.203 54.840 -0.551 0.000 0.757 796 L CB -0.792 40.472 42.059 -1.324 0.000 0.896 796 L HN 0.368 nan 8.230 nan 0.000 0.434 797 F N -0.817 119.014 119.950 -0.197 0.000 2.647 797 F HA 0.311 5.544 4.527 1.176 0.000 0.300 797 F C 1.145 176.883 175.800 -0.104 0.000 1.106 797 F CA -0.669 57.123 58.000 -0.347 0.000 1.313 797 F CB -0.622 38.076 39.000 -0.502 0.000 1.007 797 F HN -0.073 nan 8.300 nan 0.000 0.536 798 K N 0.000 120.451 120.400 0.085 0.000 2.780 798 K HA 0.000 5.027 4.320 1.178 0.000 0.191 798 K CA 0.000 56.344 56.287 0.095 0.000 0.838 798 K CB 0.000 32.541 32.500 0.068 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543