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 1z63_1_A DATA FIRST_RESID 432 DATA SEQUENCE FQLLEPYNIK ANLRPYQIKG FSWXRFXNKL GFGICLADDX GLGKTLQTIA DATA SEQUENCE VFSDAKKENE LTPSLVICPL SVLKNWEEEL SKFAPHLRFA VFHEDRSKIK DATA SEQUENCE LEDYDIILTT YAVLLRDTRL KEVEWKYIVI DEAQNIKNPQ TKIFKAVKEL DATA SEQUENCE KSKYRIALTG TPIENKVDDL WSIXTFLNPG LLGSYSEFKS KFATPIKKGD DATA SEQUENCE NXAKEELKAI ISPFILRRTK YDKAIINDLP DKIETNVYCN LTPEQAAXYK DATA SEQUENCE AEVENLFNNI DSVTGIKRKG XILSTLLKLK QIVDHPALLK GGEQSVRRSG DATA SEQUENCE KXIRTXEIIE EALDEGDKIA IFTQFVDXGK IIRNIIEKEL NTEVPFLYGE DATA SEQUENCE LSKKERDDII SKFQNNPSVK FIVLSVKAXG FGINLTSANR VIHFDRWWNP DATA SEQUENCE XXXDQATDRV YRIGQTRNVI VHKLISVGTL EEKIDQLLAF KRSLFKDIIS DATA SEQUENCE SGDSWITELS TEELRKVIEL SV 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 432 F HA 0.000 nan 4.527 nan 0.000 0.279 432 F C 0.000 175.671 175.800 -0.215 0.000 0.967 432 F CA 0.000 57.671 58.000 -0.548 0.000 1.383 432 F CB 0.000 38.633 39.000 -0.611 0.000 1.145 433 Q N 4.654 123.932 119.800 -0.870 0.000 2.616 433 Q HA 0.369 4.703 4.340 -0.009 0.000 0.254 433 Q C -2.331 173.287 176.000 -0.637 0.000 0.975 433 Q CA -0.968 54.553 55.803 -0.470 0.000 0.976 433 Q CB 1.377 29.981 28.738 -0.224 0.000 1.594 433 Q HN 0.807 nan 8.270 nan 0.000 0.425 434 L N 4.369 125.398 121.223 -0.323 0.000 2.385 434 L HA 0.296 4.631 4.340 -0.009 0.000 0.281 434 L C 0.514 177.275 176.870 -0.181 0.000 1.106 434 L CA -0.297 54.399 54.840 -0.239 0.000 0.856 434 L CB -0.136 41.893 42.059 -0.050 0.000 1.186 434 L HN 0.572 nan 8.230 nan 0.000 0.453 435 L N 2.403 123.467 121.223 -0.266 0.000 2.464 435 L HA 0.229 4.564 4.340 -0.009 0.000 0.224 435 L C 0.264 177.207 176.870 0.122 0.000 1.219 435 L CA -0.353 54.420 54.840 -0.113 0.000 0.831 435 L CB 0.182 42.104 42.059 -0.228 0.000 1.284 435 L HN 0.520 nan 8.230 nan 0.000 0.522 436 E N 0.102 120.436 120.200 0.222 0.000 2.145 436 E HA 0.324 4.669 4.350 -0.009 0.000 0.270 436 E C -2.435 174.340 176.600 0.291 0.000 0.906 436 E CA -1.959 54.576 56.400 0.224 0.000 0.761 436 E CB 1.346 31.128 29.700 0.137 0.000 1.116 436 E HN 0.185 nan 8.360 nan 0.000 0.408 437 P HA -0.106 nan 4.420 nan 0.000 0.258 437 P C -0.740 176.611 177.300 0.086 0.000 1.172 437 P CA 0.376 63.460 63.100 -0.027 0.000 0.762 437 P CB 0.169 31.791 31.700 -0.129 0.000 0.764 438 Y N 4.792 125.092 120.300 0.001 0.000 2.783 438 Y HA -0.129 4.416 4.550 -0.009 0.000 0.196 438 Y C 1.341 177.250 175.900 0.014 0.000 0.868 438 Y CA 1.408 59.528 58.100 0.032 0.000 0.862 438 Y CB -0.542 37.960 38.460 0.070 0.000 1.022 438 Y HN 0.247 nan 8.280 nan 0.000 0.556 439 N N 0.803 119.377 118.700 -0.210 0.000 2.378 439 N HA 0.151 4.886 4.740 -0.009 0.000 0.243 439 N C -1.135 174.464 175.510 0.149 0.000 1.137 439 N CA 0.038 52.958 53.050 -0.217 0.000 0.862 439 N CB -0.438 37.717 38.487 -0.552 0.000 1.116 439 N HN 0.172 nan 8.380 nan 0.000 0.499 440 I N 0.452 121.089 120.570 0.113 0.000 2.556 440 I HA -0.000 4.165 4.170 -0.009 0.000 0.284 440 I C 1.157 177.316 176.117 0.069 0.000 1.114 440 I CA -0.063 61.292 61.300 0.091 0.000 1.418 440 I CB 0.730 38.701 38.000 -0.049 0.000 1.394 440 I HN -0.083 nan 8.210 nan 0.000 0.552 441 K N 4.831 125.319 120.400 0.147 0.000 3.100 441 K HA 0.500 4.815 4.320 -0.009 0.000 0.256 441 K C -0.379 176.322 176.600 0.168 0.000 1.146 441 K CA -0.056 56.322 56.287 0.152 0.000 1.233 441 K CB -0.169 32.444 32.500 0.189 0.000 1.226 441 K HN 0.744 nan 8.250 nan 0.000 0.442 442 A N 0.121 122.965 122.820 0.040 0.000 2.566 442 A HA 0.490 4.805 4.320 -0.009 0.000 0.290 442 A C -1.590 175.935 177.584 -0.098 0.000 1.071 442 A CA -1.163 50.857 52.037 -0.028 0.000 0.658 442 A CB 0.704 19.608 19.000 -0.159 0.000 1.285 442 A HN 0.354 nan 8.150 nan 0.000 0.427 443 N N 0.395 119.036 118.700 -0.099 0.000 2.485 443 N HA 0.501 5.236 4.740 -0.009 0.000 0.243 443 N C -1.189 174.235 175.510 -0.143 0.000 0.987 443 N CA -0.304 52.687 53.050 -0.098 0.000 0.940 443 N CB 0.995 39.447 38.487 -0.059 0.000 1.122 443 N HN 0.423 nan 8.380 nan 0.000 0.509 444 L N 2.685 123.806 121.223 -0.169 0.000 2.433 444 L HA 0.152 4.487 4.340 -0.009 0.000 0.275 444 L C 0.975 177.733 176.870 -0.187 0.000 1.128 444 L CA 0.071 54.781 54.840 -0.217 0.000 0.875 444 L CB -0.055 41.868 42.059 -0.226 0.000 1.171 444 L HN 0.352 nan 8.230 nan 0.000 0.463 445 R N 4.708 125.059 120.500 -0.248 0.000 2.734 445 R HA 0.017 4.352 4.340 -0.009 0.000 0.266 445 R C -1.414 174.761 176.300 -0.208 0.000 1.044 445 R CA -1.268 54.721 56.100 -0.185 0.000 1.128 445 R CB -0.198 30.017 30.300 -0.143 0.000 1.010 445 R HN 0.393 nan 8.270 nan 0.000 0.461 446 P HA -0.254 nan 4.420 nan 0.000 0.219 446 P C 1.171 178.494 177.300 0.039 0.000 1.161 446 P CA 1.881 64.996 63.100 0.026 0.000 0.909 446 P CB -0.297 31.454 31.700 0.085 0.000 0.793 447 Y N -0.516 119.798 120.300 0.024 0.000 2.333 447 Y HA -0.120 4.425 4.550 -0.009 0.000 0.290 447 Y C 1.955 177.890 175.900 0.057 0.000 1.144 447 Y CA 0.886 59.002 58.100 0.026 0.000 1.228 447 Y CB -1.728 36.730 38.460 -0.002 0.000 0.985 447 Y HN 0.071 nan 8.280 nan 0.000 0.542 448 Q N 0.288 119.729 119.800 -0.599 0.000 2.331 448 Q HA 0.094 4.428 4.340 -0.009 0.000 0.203 448 Q C 2.060 178.053 176.000 -0.013 0.000 0.944 448 Q CA 0.900 56.484 55.803 -0.364 0.000 0.892 448 Q CB 0.138 28.536 28.738 -0.566 0.000 0.983 448 Q HN 0.596 nan 8.270 nan 0.000 0.482 449 I N 0.565 121.147 120.570 0.021 0.000 3.251 449 I HA -0.131 4.034 4.170 -0.009 0.000 0.277 449 I C 1.568 177.810 176.117 0.209 0.000 1.268 449 I CA 0.756 62.189 61.300 0.220 0.000 1.449 449 I CB 0.207 38.284 38.000 0.128 0.000 1.083 449 I HN 0.137 nan 8.210 nan 0.000 0.464 450 K N -0.075 120.427 120.400 0.170 0.000 2.335 450 K HA 0.151 4.466 4.320 -0.009 0.000 0.195 450 K C 1.964 178.732 176.600 0.279 0.000 1.058 450 K CA 0.770 57.184 56.287 0.211 0.000 0.988 450 K CB 0.157 32.763 32.500 0.177 0.000 0.880 450 K HN 0.240 nan 8.250 nan 0.000 0.513 451 G N 1.323 110.277 108.800 0.256 0.000 2.453 451 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.215 451 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.215 451 G C 1.333 176.477 174.900 0.407 0.000 1.147 451 G CA 0.117 45.412 45.100 0.325 0.000 0.802 451 G HN 0.273 nan 8.290 nan 0.000 0.535 452 F N 3.220 123.272 119.950 0.169 0.000 2.113 452 F HA -0.056 4.466 4.527 -0.009 0.000 0.297 452 F C 2.627 178.509 175.800 0.138 0.000 1.103 452 F CA 1.789 59.857 58.000 0.113 0.000 1.248 452 F CB -0.573 38.441 39.000 0.024 0.000 0.999 452 F HN 0.161 nan 8.300 nan 0.000 0.475 453 S N -0.857 114.501 115.700 -0.571 0.000 2.461 453 S HA -0.085 4.380 4.470 -0.009 0.000 0.228 453 S C 0.873 175.407 174.600 -0.110 0.000 1.005 453 S CA 0.202 57.994 58.200 -0.681 0.000 0.942 453 S CB -1.175 61.619 63.200 -0.678 0.000 0.776 453 S HN 0.616 nan 8.310 nan 0.000 0.514 460 K N 0.873 121.108 120.400 -0.275 0.000 2.148 460 K HA 0.107 4.422 4.320 -0.009 0.000 0.204 460 K C 0.848 177.367 176.600 -0.134 0.000 1.050 460 K CA 0.982 57.143 56.287 -0.209 0.000 0.942 460 K CB 0.070 32.457 32.500 -0.188 0.000 0.724 460 K HN -0.037 nan 8.250 nan 0.000 0.446 461 L N 0.404 121.502 121.223 -0.207 0.000 2.660 461 L HA 0.130 4.465 4.340 -0.009 0.000 0.238 461 L C 0.479 177.337 176.870 -0.020 0.000 1.161 461 L CA 0.406 55.177 54.840 -0.115 0.000 0.937 461 L CB -0.322 41.624 42.059 -0.188 0.000 1.122 461 L HN 0.299 nan 8.230 nan 0.000 0.435 462 G N -0.446 108.335 108.800 -0.031 0.000 2.370 462 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.295 462 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.295 462 G C -0.230 174.467 174.900 -0.339 0.000 1.045 462 G CA -0.076 44.948 45.100 -0.128 0.000 1.199 462 G HN 0.185 nan 8.290 nan 0.000 0.513 463 F N -0.854 119.054 119.950 -0.069 0.000 2.613 463 F HA 0.649 5.171 4.527 -0.009 0.000 0.310 463 F C 0.706 176.440 175.800 -0.109 0.000 1.085 463 F CA -0.303 57.631 58.000 -0.110 0.000 0.945 463 F CB 2.138 41.122 39.000 -0.027 0.000 1.298 463 F HN 0.330 nan 8.300 nan 0.000 0.455 464 G N 2.591 111.415 108.800 0.040 0.000 2.356 464 G HA2 0.549 4.504 3.960 -0.009 0.000 0.312 464 G HA3 0.549 4.504 3.960 -0.009 0.000 0.312 464 G C -0.852 174.088 174.900 0.068 0.000 1.096 464 G CA -0.302 44.795 45.100 -0.006 0.000 0.950 464 G HN 0.403 nan 8.290 nan 0.000 0.428 465 I N 0.322 120.975 120.570 0.139 0.000 3.062 465 I HA 0.786 4.951 4.170 -0.009 0.000 0.316 465 I C -0.036 176.264 176.117 0.304 0.000 1.041 465 I CA -2.958 58.483 61.300 0.234 0.000 1.069 465 I CB 1.251 39.248 38.000 -0.005 0.000 1.300 465 I HN 0.330 nan 8.210 nan 0.000 0.518 466 C N 3.881 123.432 119.300 0.418 0.000 2.432 466 C HA 0.698 5.153 4.460 -0.009 0.000 0.334 466 C C -0.927 174.276 174.990 0.356 0.000 1.155 466 C CA -0.611 58.610 59.018 0.339 0.000 1.335 466 C CB 0.101 28.005 27.740 0.273 0.000 1.964 466 C HN 0.844 nan 8.230 nan 0.000 0.444 467 L N 6.355 127.762 121.223 0.307 0.000 2.260 467 L HA 0.654 4.989 4.340 -0.009 0.000 0.289 467 L C 0.712 177.683 176.870 0.170 0.000 1.057 467 L CA 0.376 55.370 54.840 0.257 0.000 0.811 467 L CB 1.134 43.344 42.059 0.252 0.000 1.184 467 L HN 0.863 nan 8.230 nan 0.000 0.429 468 A N 3.428 126.320 122.820 0.120 0.000 2.594 468 A HA 0.290 4.605 4.320 -0.009 0.000 0.287 468 A C 0.293 177.910 177.584 0.057 0.000 1.227 468 A CA -0.518 51.571 52.037 0.086 0.000 0.952 468 A CB -0.597 18.449 19.000 0.076 0.000 1.161 468 A HN 0.695 nan 8.150 nan 0.000 0.524 469 D N 1.104 121.539 120.400 0.058 0.000 2.346 469 D HA 0.057 4.691 4.640 -0.009 0.000 0.236 469 D C -0.187 176.131 176.300 0.031 0.000 1.259 469 D CA 0.445 54.467 54.000 0.036 0.000 0.898 469 D CB 0.556 41.395 40.800 0.066 0.000 1.178 469 D HN 0.246 nan 8.370 nan 0.000 0.457 473 L N 1.508 122.755 121.223 0.039 0.000 2.567 473 L HA 0.495 4.830 4.340 -0.009 0.000 0.225 473 L C 1.742 178.718 176.870 0.177 0.000 1.119 473 L CA 1.375 56.305 54.840 0.150 0.000 0.871 473 L CB 0.421 42.555 42.059 0.125 0.000 1.036 473 L HN 0.594 nan 8.230 nan 0.000 0.459 474 G N -0.083 108.748 108.800 0.051 0.000 2.341 474 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.278 474 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.278 474 G C 1.003 175.872 174.900 -0.051 0.000 1.111 474 G CA 0.463 45.546 45.100 -0.028 0.000 0.982 474 G HN 0.321 nan 8.290 nan 0.000 0.502 475 K N -0.674 119.711 120.400 -0.024 0.000 2.044 475 K HA -0.145 4.170 4.320 -0.009 0.000 0.210 475 K C 2.733 179.278 176.600 -0.092 0.000 1.049 475 K CA 1.997 58.280 56.287 -0.008 0.000 0.927 475 K CB -0.333 32.189 32.500 0.037 0.000 0.713 475 K HN 0.439 nan 8.250 nan 0.000 0.443 476 T N 2.307 116.721 114.554 -0.233 0.000 2.592 476 T HA -0.223 4.122 4.350 -0.009 0.000 0.267 476 T C 1.744 176.279 174.700 -0.275 0.000 1.060 476 T CA 1.771 63.590 62.100 -0.469 0.000 1.167 476 T CB -0.443 67.973 68.868 -0.754 0.000 0.863 476 T HN 0.125 nan 8.240 nan 0.000 0.431 477 L N 1.110 122.188 121.223 -0.242 0.000 1.956 477 L HA -0.184 4.151 4.340 -0.009 0.000 0.216 477 L C 2.533 179.254 176.870 -0.249 0.000 1.073 477 L CA 1.915 56.582 54.840 -0.287 0.000 0.762 477 L CB -1.101 40.689 42.059 -0.449 0.000 0.889 477 L HN 0.335 nan 8.230 nan 0.000 0.433 478 Q N -1.122 118.560 119.800 -0.196 0.000 2.047 478 Q HA -0.278 4.057 4.340 -0.009 0.000 0.211 478 Q C 1.973 177.914 176.000 -0.098 0.000 1.005 478 Q CA 2.841 58.576 55.803 -0.114 0.000 0.866 478 Q CB -0.695 28.046 28.738 0.004 0.000 0.938 478 Q HN 0.595 nan 8.270 nan 0.000 0.414 479 T N 1.028 115.526 114.554 -0.094 0.000 2.822 479 T HA -0.157 4.188 4.350 -0.009 0.000 0.270 479 T C 1.707 176.141 174.700 -0.443 0.000 1.064 479 T CA 1.066 63.048 62.100 -0.198 0.000 1.131 479 T CB -0.165 68.659 68.868 -0.074 0.000 0.858 479 T HN 0.237 nan 8.240 nan 0.000 0.483 480 I N 0.650 121.057 120.570 -0.273 0.000 2.584 480 I HA -0.018 4.147 4.170 -0.009 0.000 0.255 480 I C 2.835 178.892 176.117 -0.100 0.000 1.145 480 I CA 0.612 61.803 61.300 -0.183 0.000 1.462 480 I CB -0.385 37.605 38.000 -0.016 0.000 1.102 480 I HN 0.176 nan 8.210 nan 0.000 0.433 481 A N 0.772 123.456 122.820 -0.227 0.000 1.933 481 A HA -0.136 4.179 4.320 -0.009 0.000 0.218 481 A C 2.406 179.888 177.584 -0.170 0.000 1.175 481 A CA 1.544 53.328 52.037 -0.421 0.000 0.628 481 A CB -0.846 17.523 19.000 -1.052 0.000 0.814 481 A HN 0.210 nan 8.150 nan 0.000 0.444 482 V N -0.548 119.386 119.914 0.033 0.000 2.214 482 V HA -0.270 3.845 4.120 -0.009 0.000 0.245 482 V C 2.305 178.503 176.094 0.173 0.000 1.047 482 V CA 2.180 64.602 62.300 0.202 0.000 0.998 482 V CB -1.165 30.666 31.823 0.014 0.000 0.633 482 V HN 0.520 nan 8.190 nan 0.000 0.446 483 F N 0.768 120.650 119.950 -0.113 0.000 2.063 483 F HA -0.286 4.236 4.527 -0.009 0.000 0.297 483 F C 2.920 178.737 175.800 0.028 0.000 1.099 483 F CA 1.901 59.854 58.000 -0.080 0.000 1.220 483 F CB -1.601 37.376 39.000 -0.037 0.000 0.972 483 F HN 0.182 nan 8.300 nan 0.000 0.487 484 S N -0.609 115.258 115.700 0.278 0.000 2.353 484 S HA -0.237 4.228 4.470 -0.009 0.000 0.222 484 S C 2.140 176.815 174.600 0.125 0.000 1.035 484 S CA 1.718 60.103 58.200 0.308 0.000 1.025 484 S CB -0.581 62.858 63.200 0.398 0.000 0.902 484 S HN 0.558 nan 8.310 nan 0.000 0.440 485 D N 0.529 121.003 120.400 0.123 0.000 2.097 485 D HA -0.077 4.558 4.640 -0.009 0.000 0.197 485 D C 2.025 178.321 176.300 -0.006 0.000 0.984 485 D CA 1.283 55.296 54.000 0.022 0.000 0.826 485 D CB -0.332 40.611 40.800 0.238 0.000 0.973 485 D HN 0.451 nan 8.370 nan 0.000 0.460 486 A N 0.540 123.419 122.820 0.099 0.000 2.076 486 A HA -0.191 4.124 4.320 -0.009 0.000 0.220 486 A C 2.109 179.742 177.584 0.081 0.000 1.160 486 A CA 1.716 53.832 52.037 0.133 0.000 0.653 486 A CB -0.416 18.767 19.000 0.305 0.000 0.801 486 A HN 0.175 nan 8.150 nan 0.000 0.455 487 K N 0.931 121.351 120.400 0.033 0.000 2.076 487 K HA -0.091 4.224 4.320 -0.009 0.000 0.204 487 K C 1.990 178.546 176.600 -0.073 0.000 1.051 487 K CA 1.803 58.099 56.287 0.014 0.000 0.949 487 K CB -0.270 32.280 32.500 0.082 0.000 0.726 487 K HN 0.591 nan 8.250 nan 0.000 0.443 488 K N 0.274 120.519 120.400 -0.257 0.000 2.097 488 K HA -0.101 4.214 4.320 -0.009 0.000 0.205 488 K C 1.234 177.759 176.600 -0.126 0.000 1.050 488 K CA 1.641 57.750 56.287 -0.296 0.000 0.938 488 K CB -0.187 31.905 32.500 -0.681 0.000 0.718 488 K HN 0.126 nan 8.250 nan 0.000 0.442 489 E N 0.726 120.871 120.200 -0.092 0.000 2.512 489 E HA -0.024 4.320 4.350 -0.009 0.000 0.195 489 E C -0.589 176.009 176.600 -0.003 0.000 1.083 489 E CA -0.041 56.339 56.400 -0.034 0.000 0.873 489 E CB -0.291 29.397 29.700 -0.021 0.000 0.897 489 E HN 0.413 nan 8.360 nan 0.000 0.514 490 N N 0.857 119.556 118.700 -0.002 0.000 2.754 490 N HA -0.200 4.535 4.740 -0.009 0.000 0.248 490 N C -0.372 175.167 175.510 0.048 0.000 1.093 490 N CA 0.899 53.961 53.050 0.019 0.000 0.699 490 N CB -0.867 37.626 38.487 0.011 0.000 1.016 490 N HN 0.322 nan 8.380 nan 0.000 0.552 491 E N -0.959 119.292 120.200 0.084 0.000 2.538 491 E HA 0.164 4.509 4.350 -0.009 0.000 0.207 491 E C 1.085 177.808 176.600 0.206 0.000 1.002 491 E CA -0.231 56.262 56.400 0.155 0.000 0.952 491 E CB 0.487 30.311 29.700 0.207 0.000 1.031 491 E HN 0.333 nan 8.360 nan 0.000 0.476 492 L N 0.434 121.746 121.223 0.148 0.000 2.117 492 L HA 0.133 4.468 4.340 -0.009 0.000 0.200 492 L C 0.650 177.565 176.870 0.075 0.000 1.110 492 L CA 1.244 56.163 54.840 0.131 0.000 0.774 492 L CB -0.167 41.916 42.059 0.039 0.000 0.934 492 L HN -0.184 nan 8.230 nan 0.000 0.456 493 T N 3.627 118.208 114.554 0.045 0.000 2.778 493 T HA 0.131 4.476 4.350 -0.009 0.000 0.282 493 T C -2.424 172.295 174.700 0.031 0.000 0.983 493 T CA -0.338 61.785 62.100 0.039 0.000 1.193 493 T CB -0.254 68.630 68.868 0.027 0.000 0.938 493 T HN 0.331 nan 8.240 nan 0.000 0.523 494 P HA 0.506 nan 4.420 nan 0.000 0.307 494 P C -1.162 176.309 177.300 0.286 0.000 1.412 494 P CA -0.785 62.387 63.100 0.119 0.000 0.985 494 P CB 1.812 33.542 31.700 0.051 0.000 1.098 495 S N 1.982 117.799 115.700 0.195 0.000 2.607 495 S HA 0.646 5.111 4.470 -0.009 0.000 0.303 495 S C -0.522 174.035 174.600 -0.072 0.000 1.086 495 S CA -0.573 57.705 58.200 0.130 0.000 0.995 495 S CB 1.031 64.161 63.200 -0.117 0.000 1.084 495 S HN 0.466 nan 8.310 nan 0.000 0.507 496 L N 2.432 123.430 121.223 -0.376 0.000 2.346 496 L HA 0.771 5.106 4.340 -0.009 0.000 0.276 496 L C -1.398 175.220 176.870 -0.420 0.000 1.006 496 L CA -0.413 54.013 54.840 -0.690 0.000 0.817 496 L CB 1.639 42.783 42.059 -1.525 0.000 1.272 496 L HN 0.444 nan 8.230 nan 0.000 0.421 497 V N 6.152 125.814 119.914 -0.420 0.000 2.487 497 V HA 0.500 4.615 4.120 -0.009 0.000 0.298 497 V C -0.257 175.533 176.094 -0.506 0.000 1.028 497 V CA -0.400 61.617 62.300 -0.471 0.000 0.860 497 V CB 1.738 33.131 31.823 -0.716 0.000 0.991 497 V HN 0.588 nan 8.190 nan 0.000 0.427 498 I N 5.558 125.833 120.570 -0.491 0.000 2.382 498 I HA 0.569 4.734 4.170 -0.009 0.000 0.285 498 I C -0.002 175.751 176.117 -0.607 0.000 1.007 498 I CA -0.299 60.651 61.300 -0.583 0.000 1.142 498 I CB 1.247 38.833 38.000 -0.691 0.000 1.289 498 I HN 0.812 nan 8.210 nan 0.000 0.453 499 C N 4.600 123.630 119.300 -0.450 0.000 3.213 499 C HA 0.758 5.213 4.460 -0.009 0.000 0.319 499 C C -2.877 172.147 174.990 0.057 0.000 1.386 499 C CA -2.457 56.500 59.018 -0.102 0.000 1.494 499 C CB 1.940 29.737 27.740 0.095 0.000 1.905 499 C HN 0.370 nan 8.230 nan 0.000 0.456 500 P HA 0.143 nan 4.420 nan 0.000 0.269 500 P C 0.778 178.147 177.300 0.115 0.000 1.209 500 P CA -0.146 63.094 63.100 0.235 0.000 0.776 500 P CB 0.441 32.258 31.700 0.196 0.000 0.876 501 L N 3.097 124.367 121.223 0.078 0.000 2.079 501 L HA -0.227 4.107 4.340 -0.009 0.000 0.210 501 L C 1.955 178.840 176.870 0.025 0.000 1.081 501 L CA 2.069 56.911 54.840 0.004 0.000 0.752 501 L CB -1.288 40.784 42.059 0.022 0.000 0.896 501 L HN 0.284 nan 8.230 nan 0.000 0.433 502 S N -0.351 115.386 115.700 0.063 0.000 2.380 502 S HA -0.242 4.223 4.470 -0.009 0.000 0.229 502 S C 1.579 176.240 174.600 0.102 0.000 1.050 502 S CA 2.031 60.278 58.200 0.077 0.000 1.100 502 S CB -1.118 62.125 63.200 0.073 0.000 0.984 502 S HN 0.539 nan 8.310 nan 0.000 0.434 503 V N 0.028 120.012 119.914 0.116 0.000 3.337 503 V HA 0.355 4.470 4.120 -0.009 0.000 0.343 503 V C 1.202 177.396 176.094 0.167 0.000 1.302 503 V CA 0.263 62.646 62.300 0.139 0.000 1.268 503 V CB -1.011 30.895 31.823 0.139 0.000 1.185 503 V HN 0.368 nan 8.190 nan 0.000 0.447 504 L N 0.750 122.021 121.223 0.079 0.000 2.027 504 L HA -0.095 4.239 4.340 -0.009 0.000 0.206 504 L C 2.794 179.670 176.870 0.010 0.000 1.074 504 L CA 2.124 56.985 54.840 0.036 0.000 0.745 504 L CB -0.119 41.876 42.059 -0.106 0.000 0.898 504 L HN 0.421 nan 8.230 nan 0.000 0.433 505 K N -0.688 119.653 120.400 -0.098 0.000 2.288 505 K HA -0.108 4.206 4.320 -0.009 0.000 0.201 505 K C 1.528 178.056 176.600 -0.119 0.000 1.048 505 K CA 1.286 57.450 56.287 -0.204 0.000 0.956 505 K CB -0.368 31.798 32.500 -0.557 0.000 0.746 505 K HN 0.354 nan 8.250 nan 0.000 0.461 506 N N 0.756 119.453 118.700 -0.005 0.000 2.058 506 N HA -0.141 4.594 4.740 -0.009 0.000 0.191 506 N C 1.417 176.879 175.510 -0.080 0.000 1.037 506 N CA 1.609 54.665 53.050 0.010 0.000 0.848 506 N CB -0.129 38.357 38.487 -0.002 0.000 1.021 506 N HN 0.268 nan 8.380 nan 0.000 0.422 507 W N 1.657 122.905 121.300 -0.086 0.000 2.355 507 W HA -0.039 4.615 4.660 -0.009 0.000 0.309 507 W C 2.256 178.613 176.519 -0.270 0.000 1.206 507 W CA 0.678 57.932 57.345 -0.153 0.000 1.284 507 W CB -0.424 28.931 29.460 -0.175 0.000 1.145 507 W HN 0.113 nan 8.180 nan 0.000 0.502 508 E N 0.349 120.519 120.200 -0.051 0.000 2.068 508 E HA -0.313 4.032 4.350 -0.009 0.000 0.207 508 E C 1.846 178.399 176.600 -0.077 0.000 1.032 508 E CA 2.196 58.491 56.400 -0.174 0.000 0.839 508 E CB -0.399 29.305 29.700 0.006 0.000 0.758 508 E HN 0.440 nan 8.360 nan 0.000 0.457 509 E N 0.392 120.565 120.200 -0.045 0.000 2.023 509 E HA -0.210 4.135 4.350 -0.009 0.000 0.196 509 E C 2.151 178.671 176.600 -0.134 0.000 1.003 509 E CA 1.176 57.544 56.400 -0.054 0.000 0.809 509 E CB -0.082 29.594 29.700 -0.041 0.000 0.755 509 E HN 0.286 nan 8.360 nan 0.000 0.449 510 E N 0.576 120.694 120.200 -0.137 0.000 2.153 510 E HA -0.190 4.154 4.350 -0.009 0.000 0.194 510 E C 2.246 178.817 176.600 -0.048 0.000 0.988 510 E CA 0.568 56.873 56.400 -0.158 0.000 0.811 510 E CB -0.056 29.649 29.700 0.009 0.000 0.746 510 E HN 0.241 nan 8.360 nan 0.000 0.466 511 L N 0.900 122.109 121.223 -0.024 0.000 1.961 511 L HA -0.210 4.125 4.340 -0.009 0.000 0.210 511 L C 2.767 179.712 176.870 0.126 0.000 1.072 511 L CA 1.695 56.555 54.840 0.033 0.000 0.749 511 L CB -0.475 41.429 42.059 -0.259 0.000 0.889 511 L HN 0.201 nan 8.230 nan 0.000 0.432 512 S N -0.852 114.979 115.700 0.220 0.000 2.442 512 S HA -0.255 4.210 4.470 -0.009 0.000 0.236 512 S C 1.897 176.519 174.600 0.038 0.000 1.007 512 S CA 1.445 59.783 58.200 0.231 0.000 0.965 512 S CB -0.298 63.074 63.200 0.286 0.000 0.773 512 S HN 0.393 nan 8.310 nan 0.000 0.504 513 K N -0.018 120.305 120.400 -0.127 0.000 2.067 513 K HA 0.085 4.400 4.320 -0.009 0.000 0.203 513 K C 1.220 177.711 176.600 -0.183 0.000 1.048 513 K CA 0.889 57.019 56.287 -0.263 0.000 0.954 513 K CB -0.179 31.985 32.500 -0.560 0.000 0.737 513 K HN 0.406 nan 8.250 nan 0.000 0.444 514 F N 0.515 120.476 119.950 0.019 0.000 2.664 514 F HA 0.248 4.770 4.527 -0.009 0.000 0.296 514 F C 0.894 176.704 175.800 0.016 0.000 1.125 514 F CA 0.100 58.102 58.000 0.003 0.000 1.444 514 F CB 0.411 39.394 39.000 -0.029 0.000 1.114 514 F HN 0.004 nan 8.300 nan 0.000 0.576 515 A N -0.372 122.544 122.820 0.160 0.000 3.370 515 A HA 0.496 4.811 4.320 -0.009 0.000 0.295 515 A C -1.915 175.654 177.584 -0.025 0.000 1.030 515 A CA -0.874 51.161 52.037 -0.004 0.000 0.883 515 A CB -0.168 18.774 19.000 -0.096 0.000 1.191 515 A HN -0.042 nan 8.150 nan 0.000 0.507 516 P HA -0.236 nan 4.420 nan 0.000 0.217 516 P C 1.200 178.561 177.300 0.101 0.000 1.148 516 P CA 1.986 65.141 63.100 0.092 0.000 0.828 516 P CB -0.134 31.625 31.700 0.099 0.000 0.783 517 H N -2.882 116.259 119.070 0.117 0.000 2.545 517 H HA 0.065 4.616 4.556 -0.009 0.000 0.282 517 H C 0.394 175.805 175.328 0.137 0.000 1.020 517 H CA 0.192 56.309 56.048 0.115 0.000 1.243 517 H CB -0.801 29.035 29.762 0.123 0.000 1.377 517 H HN 0.002 nan 8.280 nan 0.000 0.581 518 L N 2.051 123.198 121.223 -0.127 0.000 2.292 518 L HA 0.311 4.646 4.340 -0.009 0.000 0.284 518 L C 0.171 177.129 176.870 0.147 0.000 1.065 518 L CA -0.480 54.378 54.840 0.030 0.000 0.806 518 L CB 1.305 43.368 42.059 0.007 0.000 1.175 518 L HN 0.284 nan 8.230 nan 0.000 0.431 519 R N 4.256 124.839 120.500 0.140 0.000 2.221 519 R HA 0.433 4.768 4.340 -0.009 0.000 0.327 519 R C -0.932 175.533 176.300 0.274 0.000 1.033 519 R CA -0.194 55.977 56.100 0.118 0.000 0.887 519 R CB 0.420 30.751 30.300 0.052 0.000 1.057 519 R HN 0.531 nan 8.270 nan 0.000 0.455 520 F N 0.313 120.393 119.950 0.216 0.000 2.620 520 F HA 0.873 5.395 4.527 -0.008 0.000 0.320 520 F C -1.238 174.616 175.800 0.090 0.000 1.069 520 F CA -1.328 56.769 58.000 0.162 0.000 0.953 520 F CB 1.632 40.682 39.000 0.082 0.000 1.322 520 F HN 0.420 nan 8.300 nan 0.000 0.479 521 A N 1.262 124.151 122.820 0.115 0.000 2.449 521 A HA 0.721 5.035 4.320 -0.009 0.000 0.302 521 A C -1.724 175.882 177.584 0.037 0.000 1.048 521 A CA -0.867 51.028 52.037 -0.237 0.000 0.708 521 A CB 1.575 19.834 19.000 -1.235 0.000 1.274 521 A HN 0.781 nan 8.150 nan 0.000 0.410 522 V N 1.907 121.877 119.914 0.094 0.000 2.383 522 V HA 0.311 4.426 4.120 -0.009 0.000 0.275 522 V C -0.674 175.516 176.094 0.160 0.000 1.036 522 V CA -0.025 62.348 62.300 0.121 0.000 0.889 522 V CB 0.818 32.713 31.823 0.119 0.000 0.985 522 V HN 0.735 nan 8.190 nan 0.000 0.459 523 F N 5.216 125.148 119.950 -0.030 0.000 2.395 523 F HA 0.399 4.921 4.527 -0.009 0.000 0.347 523 F C 0.865 176.715 175.800 0.083 0.000 1.157 523 F CA -0.056 57.942 58.000 -0.004 0.000 1.272 523 F CB -0.192 38.789 39.000 -0.031 0.000 1.607 523 F HN 0.709 nan 8.300 nan 0.000 0.571 524 H N 0.833 119.793 119.070 -0.183 0.000 2.176 524 H HA 0.326 4.877 4.556 -0.009 0.000 0.228 524 H C -0.230 174.968 175.328 -0.218 0.000 0.879 524 H CA 0.098 56.039 56.048 -0.179 0.000 1.027 524 H CB 0.935 30.650 29.762 -0.078 0.000 1.356 524 H HN 0.282 nan 8.280 nan 0.000 0.425 525 E N 0.941 121.037 120.200 -0.172 0.000 2.312 525 E HA 0.151 4.496 4.350 -0.009 0.000 0.267 525 E C -1.167 175.336 176.600 -0.162 0.000 0.894 525 E CA -0.567 55.699 56.400 -0.224 0.000 0.773 525 E CB 2.392 31.981 29.700 -0.184 0.000 1.241 525 E HN 0.287 nan 8.360 nan 0.000 0.432 526 D N 0.873 121.184 120.400 -0.149 0.000 2.708 526 D HA -0.193 4.442 4.640 -0.009 0.000 0.236 526 D C 0.341 176.574 176.300 -0.111 0.000 1.146 526 D CA 0.543 54.484 54.000 -0.099 0.000 0.662 526 D CB -0.812 39.955 40.800 -0.054 0.000 1.059 526 D HN 0.338 nan 8.370 nan 0.000 0.428 527 R N -0.302 120.060 120.500 -0.230 0.000 2.357 527 R HA 0.022 4.357 4.340 -0.009 0.000 0.202 527 R C 1.921 178.201 176.300 -0.033 0.000 1.047 527 R CA 0.751 56.644 56.100 -0.346 0.000 1.034 527 R CB 0.041 29.749 30.300 -0.988 0.000 0.875 527 R HN 0.130 nan 8.270 nan 0.000 0.473 528 S N 0.093 115.786 115.700 -0.012 0.000 2.503 528 S HA 0.039 4.504 4.470 -0.009 0.000 0.217 528 S C 1.022 175.663 174.600 0.069 0.000 0.999 528 S CA 0.355 58.584 58.200 0.048 0.000 0.914 528 S CB 0.265 63.474 63.200 0.015 0.000 0.782 528 S HN 0.106 nan 8.310 nan 0.000 0.520 529 K N 1.193 121.628 120.400 0.058 0.000 2.458 529 K HA 0.298 4.613 4.320 -0.009 0.000 0.194 529 K C -0.116 176.554 176.600 0.117 0.000 1.024 529 K CA 0.150 56.478 56.287 0.069 0.000 1.108 529 K CB -0.082 32.444 32.500 0.044 0.000 0.846 529 K HN 0.421 nan 8.250 nan 0.000 0.518 530 I N 1.690 122.359 120.570 0.165 0.000 2.389 530 I HA 0.170 4.335 4.170 -0.009 0.000 0.288 530 I C -0.318 175.932 176.117 0.221 0.000 0.999 530 I CA -0.660 60.772 61.300 0.220 0.000 1.129 530 I CB 1.507 39.676 38.000 0.282 0.000 1.288 530 I HN -0.242 nan 8.210 nan 0.000 0.444 531 K N 6.835 127.378 120.400 0.238 0.000 2.264 531 K HA 0.396 4.711 4.320 -0.009 0.000 0.277 531 K C 0.672 177.392 176.600 0.199 0.000 1.067 531 K CA -0.493 55.894 56.287 0.168 0.000 0.900 531 K CB 1.601 34.174 32.500 0.121 0.000 1.124 531 K HN 0.561 nan 8.250 nan 0.000 0.469 532 L N 2.474 123.735 121.223 0.064 0.000 1.950 532 L HA -0.332 4.003 4.340 -0.009 0.000 0.233 532 L C 2.416 179.348 176.870 0.103 0.000 1.090 532 L CA 1.486 56.337 54.840 0.019 0.000 0.809 532 L CB -0.673 41.310 42.059 -0.127 0.000 0.905 532 L HN 0.745 nan 8.230 nan 0.000 0.439 533 E N 0.376 120.560 120.200 -0.027 0.000 2.355 533 E HA -0.294 4.051 4.350 -0.009 0.000 0.209 533 E C 0.888 177.490 176.600 0.003 0.000 1.050 533 E CA 2.080 58.455 56.400 -0.042 0.000 0.843 533 E CB -1.102 28.544 29.700 -0.089 0.000 0.742 533 E HN 0.602 nan 8.360 nan 0.000 0.489 534 D N -0.415 120.004 120.400 0.031 0.000 2.325 534 D HA 0.120 4.755 4.640 -0.009 0.000 0.234 534 D C -0.512 175.595 176.300 -0.321 0.000 1.122 534 D CA 0.182 54.099 54.000 -0.138 0.000 0.850 534 D CB -0.378 40.289 40.800 -0.221 0.000 0.921 534 D HN 0.246 nan 8.370 nan 0.000 0.513 535 Y N -0.162 120.139 120.300 0.001 0.000 2.524 535 Y HA 0.194 4.739 4.550 -0.009 0.000 0.347 535 Y C 1.053 176.972 175.900 0.031 0.000 1.005 535 Y CA -1.150 56.963 58.100 0.022 0.000 1.025 535 Y CB 1.690 40.177 38.460 0.045 0.000 1.275 535 Y HN -0.336 nan 8.280 nan 0.000 0.460 536 D N 1.281 121.793 120.400 0.186 0.000 2.097 536 D HA -0.003 4.632 4.640 -0.009 0.000 0.197 536 D C 0.224 176.567 176.300 0.073 0.000 0.984 536 D CA 1.841 55.902 54.000 0.101 0.000 0.826 536 D CB 0.461 41.308 40.800 0.079 0.000 0.973 536 D HN 0.366 nan 8.370 nan 0.000 0.460 537 I N 0.164 120.803 120.570 0.116 0.000 2.785 537 I HA 0.363 4.527 4.170 -0.009 0.000 0.302 537 I C -0.521 175.647 176.117 0.084 0.000 1.069 537 I CA -0.740 60.577 61.300 0.028 0.000 1.045 537 I CB 3.028 41.018 38.000 -0.018 0.000 1.236 537 I HN -0.288 nan 8.210 nan 0.000 0.429 538 I N 5.220 125.772 120.570 -0.030 0.000 2.499 538 I HA 0.370 4.535 4.170 -0.009 0.000 0.288 538 I C -1.001 175.012 176.117 -0.174 0.000 1.048 538 I CA -0.532 60.715 61.300 -0.088 0.000 1.062 538 I CB 2.036 39.974 38.000 -0.103 0.000 1.238 538 I HN 0.263 nan 8.210 nan 0.000 0.426 539 L N 6.515 127.667 121.223 -0.118 0.000 2.282 539 L HA 0.601 4.936 4.340 -0.009 0.000 0.288 539 L C -0.021 176.785 176.870 -0.107 0.000 1.033 539 L CA -0.174 54.553 54.840 -0.188 0.000 0.807 539 L CB 1.459 43.416 42.059 -0.170 0.000 1.209 539 L HN 0.630 nan 8.230 nan 0.000 0.423 540 T N -0.633 113.816 114.554 -0.176 0.000 2.693 540 T HA 0.549 4.894 4.350 -0.009 0.000 0.278 540 T C -0.372 174.228 174.700 -0.167 0.000 0.994 540 T CA -0.724 61.330 62.100 -0.077 0.000 1.033 540 T CB 1.976 70.832 68.868 -0.021 0.000 1.342 540 T HN 0.364 nan 8.240 nan 0.000 0.538 541 T N 0.357 114.849 114.554 -0.103 0.000 2.876 541 T HA 0.410 4.754 4.350 -0.009 0.000 0.289 541 T C 0.196 174.828 174.700 -0.113 0.000 1.014 541 T CA -0.534 61.500 62.100 -0.111 0.000 0.986 541 T CB 1.164 70.036 68.868 0.008 0.000 1.021 541 T HN 0.550 nan 8.240 nan 0.000 0.458 542 Y N 1.551 121.839 120.300 -0.019 0.000 2.181 542 Y HA -0.206 4.339 4.550 -0.008 0.000 0.284 542 Y C 2.662 178.565 175.900 0.004 0.000 1.179 542 Y CA 1.745 59.833 58.100 -0.022 0.000 1.179 542 Y CB -0.698 37.749 38.460 -0.021 0.000 0.973 542 Y HN 0.839 nan 8.280 nan 0.000 0.519 543 A N -0.317 122.600 122.820 0.162 0.000 1.865 543 A HA -0.197 4.118 4.320 -0.009 0.000 0.217 543 A C 2.453 180.085 177.584 0.080 0.000 1.191 543 A CA 2.249 54.353 52.037 0.112 0.000 0.623 543 A CB -1.298 17.769 19.000 0.111 0.000 0.826 543 A HN 0.250 nan 8.150 nan 0.000 0.444 544 V N -0.543 119.416 119.914 0.076 0.000 2.490 544 V HA -0.210 3.905 4.120 -0.009 0.000 0.250 544 V C 2.498 178.637 176.094 0.075 0.000 1.061 544 V CA 1.834 64.174 62.300 0.067 0.000 1.064 544 V CB -0.591 31.286 31.823 0.089 0.000 0.670 544 V HN 0.568 nan 8.190 nan 0.000 0.461 545 L N -0.979 120.276 121.223 0.054 0.000 2.131 545 L HA -0.133 4.202 4.340 -0.009 0.000 0.210 545 L C 2.026 178.929 176.870 0.055 0.000 1.092 545 L CA 1.424 56.291 54.840 0.044 0.000 0.759 545 L CB -0.165 41.886 42.059 -0.013 0.000 0.903 545 L HN 0.239 nan 8.230 nan 0.000 0.435 546 L N -0.493 120.765 121.223 0.059 0.000 2.622 546 L HA -0.021 4.314 4.340 -0.009 0.000 0.233 546 L C 1.253 178.152 176.870 0.048 0.000 1.156 546 L CA 1.262 56.135 54.840 0.055 0.000 0.866 546 L CB -0.406 41.689 42.059 0.059 0.000 0.980 546 L HN 0.185 nan 8.230 nan 0.000 0.448 547 R N -1.286 119.244 120.500 0.049 0.000 2.637 547 R HA 0.269 4.604 4.340 -0.009 0.000 0.446 547 R C -0.674 175.656 176.300 0.050 0.000 1.024 547 R CA -0.102 56.021 56.100 0.038 0.000 1.080 547 R CB 0.749 31.060 30.300 0.019 0.000 1.421 547 R HN -0.049 nan 8.270 nan 0.000 0.593 548 D N -0.236 120.212 120.400 0.080 0.000 2.591 548 D HA 0.069 4.703 4.640 -0.009 0.000 0.222 548 D C 0.373 176.747 176.300 0.123 0.000 1.360 548 D CA -0.082 53.990 54.000 0.119 0.000 0.967 548 D CB 1.880 42.801 40.800 0.203 0.000 1.456 548 D HN -0.091 nan 8.370 nan 0.000 0.588 549 T N 2.641 117.254 114.554 0.098 0.000 2.857 549 T HA -0.070 4.275 4.350 -0.009 0.000 0.266 549 T C 1.895 176.648 174.700 0.087 0.000 1.048 549 T CA 0.751 62.899 62.100 0.080 0.000 1.139 549 T CB 0.170 69.071 68.868 0.055 0.000 0.874 549 T HN 0.387 nan 8.240 nan 0.000 0.455 550 R N 1.106 121.670 120.500 0.107 0.000 2.134 550 R HA -0.097 4.238 4.340 -0.009 0.000 0.248 550 R C 2.376 178.723 176.300 0.078 0.000 1.143 550 R CA 1.376 57.525 56.100 0.083 0.000 0.957 550 R CB -0.938 29.440 30.300 0.130 0.000 0.867 550 R HN 0.343 nan 8.270 nan 0.000 0.441 551 L N 0.849 122.157 121.223 0.143 0.000 1.994 551 L HA -0.207 4.127 4.340 -0.009 0.000 0.208 551 L C 2.674 179.705 176.870 0.270 0.000 1.071 551 L CA 1.546 56.535 54.840 0.250 0.000 0.745 551 L CB -0.556 41.611 42.059 0.180 0.000 0.892 551 L HN 0.198 nan 8.230 nan 0.000 0.431 552 K N 0.697 121.194 120.400 0.162 0.000 2.163 552 K HA -0.240 4.075 4.320 -0.009 0.000 0.210 552 K C 0.519 177.175 176.600 0.093 0.000 1.048 552 K CA 1.868 58.226 56.287 0.120 0.000 0.928 552 K CB 0.013 32.556 32.500 0.073 0.000 0.716 552 K HN 0.354 nan 8.250 nan 0.000 0.459 553 E N 0.379 120.605 120.200 0.043 0.000 2.830 553 E HA 0.150 4.495 4.350 -0.009 0.000 0.225 553 E C -1.416 175.089 176.600 -0.158 0.000 1.109 553 E CA -0.485 55.892 56.400 -0.038 0.000 1.392 553 E CB 1.233 30.909 29.700 -0.039 0.000 1.349 553 E HN -0.025 nan 8.360 nan 0.000 0.433 554 V N 0.664 120.415 119.914 -0.272 0.000 2.960 554 V HA 0.252 4.367 4.120 -0.009 0.000 0.315 554 V C 0.042 175.719 176.094 -0.695 0.000 1.087 554 V CA -1.129 60.759 62.300 -0.686 0.000 0.982 554 V CB 2.275 33.215 31.823 -1.471 0.000 1.039 554 V HN 0.181 nan 8.190 nan 0.000 0.437 555 E N 2.126 121.968 120.200 -0.598 0.000 1.936 555 E HA 0.178 4.522 4.350 -0.009 0.000 0.267 555 E C -1.296 175.089 176.600 -0.357 0.000 1.076 555 E CA 0.037 56.221 56.400 -0.361 0.000 0.870 555 E CB 0.404 29.954 29.700 -0.252 0.000 1.093 555 E HN 0.583 nan 8.360 nan 0.000 0.411 556 W N 2.998 124.230 121.300 -0.113 0.000 2.322 556 W HA 0.198 4.852 4.660 -0.009 0.000 0.307 556 W C 1.439 177.872 176.519 -0.143 0.000 1.220 556 W CA -0.855 56.426 57.345 -0.106 0.000 1.210 556 W CB 0.938 30.349 29.460 -0.083 0.000 1.223 556 W HN 0.136 nan 8.180 nan 0.000 0.511 557 K N 2.025 122.509 120.400 0.140 0.000 1.965 557 K HA -0.073 4.242 4.320 -0.009 0.000 0.214 557 K C 0.031 176.610 176.600 -0.035 0.000 1.042 557 K CA 1.272 57.561 56.287 0.003 0.000 0.950 557 K CB -0.665 31.903 32.500 0.112 0.000 0.733 557 K HN 0.384 nan 8.250 nan 0.000 0.441 558 Y N -0.484 119.911 120.300 0.158 0.000 2.419 558 Y HA 0.408 4.953 4.550 -0.009 0.000 0.328 558 Y C 0.151 176.088 175.900 0.060 0.000 1.162 558 Y CA -0.629 57.571 58.100 0.166 0.000 1.174 558 Y CB 1.440 40.017 38.460 0.194 0.000 1.228 558 Y HN -0.058 nan 8.280 nan 0.000 0.473 559 I N 3.491 124.226 120.570 0.274 0.000 2.531 559 I HA 0.242 4.406 4.170 -0.009 0.000 0.283 559 I C -1.530 174.710 176.117 0.204 0.000 1.083 559 I CA -0.631 60.723 61.300 0.090 0.000 1.071 559 I CB 1.519 39.547 38.000 0.046 0.000 1.210 559 I HN 0.201 nan 8.210 nan 0.000 0.450 560 V N 7.233 127.204 119.914 0.094 0.000 2.370 560 V HA 0.419 4.534 4.120 -0.009 0.000 0.283 560 V C 0.222 176.283 176.094 -0.056 0.000 1.023 560 V CA -0.424 61.922 62.300 0.077 0.000 0.857 560 V CB 2.114 33.944 31.823 0.012 0.000 0.985 560 V HN 0.484 nan 8.190 nan 0.000 0.443 561 I N 4.254 124.824 120.570 -0.000 0.000 2.291 561 I HA 0.243 4.408 4.170 -0.009 0.000 0.292 561 I C -0.128 176.039 176.117 0.085 0.000 1.064 561 I CA -0.103 61.166 61.300 -0.053 0.000 1.269 561 I CB 0.981 38.892 38.000 -0.149 0.000 1.418 561 I HN 0.577 nan 8.210 nan 0.000 0.485 562 D N 6.784 127.251 120.400 0.111 0.000 2.280 562 D HA 0.105 4.740 4.640 -0.009 0.000 0.243 562 D C 0.072 176.546 176.300 0.290 0.000 1.129 562 D CA 0.103 54.255 54.000 0.252 0.000 0.848 562 D CB 0.798 41.819 40.800 0.369 0.000 1.107 562 D HN 0.355 nan 8.370 nan 0.000 0.471 563 E N 2.116 122.444 120.200 0.213 0.000 2.266 563 E HA -0.195 4.150 4.350 -0.009 0.000 0.209 563 E C 0.443 177.096 176.600 0.090 0.000 1.286 563 E CA 0.688 57.173 56.400 0.142 0.000 0.677 563 E CB -1.411 28.375 29.700 0.142 0.000 1.173 563 E HN 0.490 nan 8.360 nan 0.000 0.384 564 A N 1.925 124.796 122.820 0.086 0.000 2.131 564 A HA -0.290 4.025 4.320 -0.009 0.000 0.220 564 A C 1.924 179.491 177.584 -0.029 0.000 1.158 564 A CA 1.647 53.704 52.037 0.033 0.000 0.665 564 A CB -0.339 18.693 19.000 0.053 0.000 0.795 564 A HN 0.580 nan 8.150 nan 0.000 0.460 565 Q N 0.362 120.148 119.800 -0.023 0.000 2.325 565 Q HA -0.228 4.107 4.340 -0.009 0.000 0.211 565 Q C 0.504 176.439 176.000 -0.107 0.000 0.988 565 Q CA 1.732 57.512 55.803 -0.039 0.000 0.887 565 Q CB -1.100 27.625 28.738 -0.021 0.000 0.915 565 Q HN 0.734 nan 8.270 nan 0.000 0.440 566 N N 0.356 118.920 118.700 -0.227 0.000 2.617 566 N HA 0.103 4.838 4.740 -0.009 0.000 0.198 566 N C 0.718 176.057 175.510 -0.284 0.000 1.317 566 N CA 0.477 53.285 53.050 -0.403 0.000 0.892 566 N CB 0.091 37.950 38.487 -1.047 0.000 1.041 566 N HN 0.330 nan 8.380 nan 0.000 0.450 567 I N -1.195 119.301 120.570 -0.124 0.000 4.541 567 I HA 0.014 4.179 4.170 -0.009 0.000 0.337 567 I C 1.029 177.148 176.117 0.003 0.000 1.338 567 I CA -0.014 61.282 61.300 -0.005 0.000 1.244 567 I CB 0.464 38.489 38.000 0.042 0.000 1.417 567 I HN -0.001 nan 8.210 nan 0.000 0.501 568 K N 1.074 121.455 120.400 -0.031 0.000 2.023 568 K HA -0.245 4.070 4.320 -0.009 0.000 0.227 568 K C 1.019 177.556 176.600 -0.106 0.000 1.054 568 K CA 1.718 57.983 56.287 -0.036 0.000 0.977 568 K CB -0.592 31.897 32.500 -0.018 0.000 0.733 568 K HN 0.121 nan 8.250 nan 0.000 0.451 569 N N 1.973 120.608 118.700 -0.108 0.000 2.400 569 N HA 0.001 4.736 4.740 -0.009 0.000 0.267 569 N C -1.892 173.472 175.510 -0.242 0.000 1.208 569 N CA -1.687 51.258 53.050 -0.176 0.000 0.951 569 N CB 0.863 39.294 38.487 -0.093 0.000 1.227 569 N HN 0.022 nan 8.380 nan 0.000 0.488 570 P HA -0.158 nan 4.420 nan 0.000 0.231 570 P C 0.749 177.893 177.300 -0.261 0.000 1.158 570 P CA 0.945 63.577 63.100 -0.781 0.000 0.763 570 P CB 0.429 31.570 31.700 -0.931 0.000 0.805 571 Q N 0.029 119.713 119.800 -0.192 0.000 2.331 571 Q HA 0.045 4.380 4.340 -0.009 0.000 0.203 571 Q C 1.169 177.185 176.000 0.027 0.000 0.944 571 Q CA 0.770 56.542 55.803 -0.052 0.000 0.892 571 Q CB -0.552 28.148 28.738 -0.063 0.000 0.983 571 Q HN 0.211 nan 8.270 nan 0.000 0.482 572 T N -0.022 114.550 114.554 0.030 0.000 2.724 572 T HA -0.038 4.307 4.350 -0.009 0.000 0.324 572 T C 0.646 175.418 174.700 0.120 0.000 1.071 572 T CA 0.348 62.487 62.100 0.065 0.000 1.061 572 T CB 0.343 nan 68.868 nan 0.000 0.990 572 T HN 0.128 nan 8.240 nan 0.000 0.543 573 K N 0.321 120.777 120.400 0.094 0.000 2.211 573 K HA 0.161 4.476 4.320 -0.009 0.000 0.201 573 K C 2.245 178.904 176.600 0.098 0.000 1.052 573 K CA 0.490 56.834 56.287 0.095 0.000 0.973 573 K CB -0.042 32.498 32.500 0.067 0.000 0.766 573 K HN 0.682 nan 8.250 nan 0.000 0.466 574 I N 0.486 121.116 120.570 0.099 0.000 2.493 574 I HA -0.236 3.929 4.170 -0.009 0.000 0.254 574 I C 2.133 178.299 176.117 0.083 0.000 1.160 574 I CA 0.943 62.300 61.300 0.095 0.000 1.445 574 I CB -0.288 37.778 38.000 0.111 0.000 1.086 574 I HN 0.055 nan 8.210 nan 0.000 0.433 575 F N 2.425 122.384 119.950 0.014 0.000 2.113 575 F HA -0.186 4.336 4.527 -0.008 0.000 0.297 575 F C 2.363 178.190 175.800 0.044 0.000 1.103 575 F CA 1.697 59.705 58.000 0.013 0.000 1.248 575 F CB -0.207 38.804 39.000 0.018 0.000 0.999 575 F HN -0.235 nan 8.300 nan 0.000 0.475 576 K N 0.913 121.360 120.400 0.079 0.000 2.001 576 K HA -0.164 4.151 4.320 -0.009 0.000 0.214 576 K C 2.307 178.856 176.600 -0.084 0.000 1.050 576 K CA 1.923 58.217 56.287 0.012 0.000 0.934 576 K CB -1.223 31.341 32.500 0.108 0.000 0.718 576 K HN 0.347 nan 8.250 nan 0.000 0.443 577 A N 0.004 122.807 122.820 -0.029 0.000 1.978 577 A HA -0.144 4.171 4.320 -0.009 0.000 0.220 577 A C 2.338 179.888 177.584 -0.057 0.000 1.170 577 A CA 1.901 53.925 52.037 -0.021 0.000 0.636 577 A CB -0.621 18.388 19.000 0.015 0.000 0.810 577 A HN 0.115 nan 8.150 nan 0.000 0.448 578 V N -0.340 119.501 119.914 -0.121 0.000 2.649 578 V HA -0.138 3.977 4.120 -0.009 0.000 0.248 578 V C 2.417 178.467 176.094 -0.074 0.000 1.054 578 V CA 2.014 64.239 62.300 -0.124 0.000 1.073 578 V CB -0.426 31.267 31.823 -0.216 0.000 0.699 578 V HN 0.665 nan 8.190 nan 0.000 0.463 579 K N 0.522 120.767 120.400 -0.258 0.000 2.155 579 K HA -0.204 4.111 4.320 -0.009 0.000 0.203 579 K C 1.952 178.500 176.600 -0.087 0.000 1.052 579 K CA 1.397 57.564 56.287 -0.199 0.000 0.948 579 K CB 0.049 32.285 32.500 -0.439 0.000 0.728 579 K HN 0.404 nan 8.250 nan 0.000 0.448 580 E N 0.699 120.857 120.200 -0.070 0.000 2.516 580 E HA -0.021 4.324 4.350 -0.009 0.000 0.199 580 E C -0.266 176.340 176.600 0.010 0.000 1.069 580 E CA 0.172 56.558 56.400 -0.023 0.000 0.876 580 E CB -0.030 29.664 29.700 -0.010 0.000 0.843 580 E HN 0.236 nan 8.360 nan 0.000 0.530 581 L N 0.864 122.106 121.223 0.031 0.000 2.418 581 L HA 0.298 4.633 4.340 -0.009 0.000 0.265 581 L C 0.137 177.054 176.870 0.077 0.000 1.143 581 L CA -0.477 54.417 54.840 0.090 0.000 0.809 581 L CB 0.930 43.046 42.059 0.095 0.000 1.124 581 L HN -0.158 nan 8.230 nan 0.000 0.456 582 K N 1.442 121.929 120.400 0.145 0.000 2.240 582 K HA 0.470 4.785 4.320 -0.009 0.000 0.271 582 K C -0.763 175.900 176.600 0.106 0.000 1.018 582 K CA -0.277 56.049 56.287 0.064 0.000 0.874 582 K CB 1.551 34.054 32.500 0.006 0.000 1.098 582 K HN 0.646 nan 8.250 nan 0.000 0.458 583 S N 1.174 116.853 115.700 -0.035 0.000 2.536 583 S HA 0.320 4.785 4.470 -0.009 0.000 0.271 583 S C 0.177 174.621 174.600 -0.260 0.000 1.134 583 S CA -1.015 57.137 58.200 -0.079 0.000 0.897 583 S CB 1.941 65.102 63.200 -0.066 0.000 1.094 583 S HN 0.653 nan 8.310 nan 0.000 0.473 584 K N 0.657 120.814 120.400 -0.404 0.000 2.211 584 K HA 0.205 4.520 4.320 -0.009 0.000 0.201 584 K C -0.829 175.095 176.600 -1.126 0.000 1.052 584 K CA 0.588 56.394 56.287 -0.801 0.000 0.973 584 K CB 0.137 32.040 32.500 -0.994 0.000 0.766 584 K HN 0.748 nan 8.250 nan 0.000 0.466 585 Y N -0.091 119.988 120.300 -0.367 0.000 2.504 585 Y HA 0.426 4.971 4.550 -0.009 0.000 0.344 585 Y C -0.644 175.144 175.900 -0.187 0.000 1.023 585 Y CA -1.390 56.442 58.100 -0.447 0.000 1.020 585 Y CB 2.046 39.825 38.460 -1.135 0.000 1.282 585 Y HN -0.257 nan 8.280 nan 0.000 0.454 586 R N 2.864 123.442 120.500 0.130 0.000 2.795 586 R HA 0.818 5.153 4.340 -0.009 0.000 0.275 586 R C -1.680 174.798 176.300 0.296 0.000 0.981 586 R CA -0.998 55.217 56.100 0.192 0.000 0.917 586 R CB 2.765 33.023 30.300 -0.070 0.000 1.202 586 R HN 0.616 nan 8.270 nan 0.000 0.469 587 I N 1.188 121.967 120.570 0.347 0.000 2.586 587 I HA 0.351 4.516 4.170 -0.009 0.000 0.288 587 I C -0.968 175.326 176.117 0.295 0.000 1.147 587 I CA -0.717 60.763 61.300 0.301 0.000 1.047 587 I CB 2.210 40.368 38.000 0.263 0.000 1.244 587 I HN 0.705 nan 8.210 nan 0.000 0.429 588 A N 7.966 130.957 122.820 0.285 0.000 2.271 588 A HA 0.802 5.116 4.320 -0.009 0.000 0.317 588 A C -0.810 176.896 177.584 0.204 0.000 1.245 588 A CA -0.381 51.794 52.037 0.230 0.000 0.857 588 A CB 0.612 19.753 19.000 0.235 0.000 1.175 588 A HN 0.677 nan 8.150 nan 0.000 0.512 589 L N 2.179 123.512 121.223 0.183 0.000 2.295 589 L HA 0.672 5.007 4.340 -0.009 0.000 0.285 589 L C 0.463 177.422 176.870 0.148 0.000 1.035 589 L CA -0.231 54.716 54.840 0.178 0.000 0.806 589 L CB 1.895 44.078 42.059 0.206 0.000 1.214 589 L HN 0.746 nan 8.230 nan 0.000 0.426 590 T N 0.854 115.484 114.554 0.127 0.000 2.883 590 T HA 0.516 4.861 4.350 -0.009 0.000 0.301 590 T C 0.638 175.388 174.700 0.084 0.000 1.158 590 T CA 0.098 62.258 62.100 0.099 0.000 1.007 590 T CB 1.854 70.775 68.868 0.089 0.000 1.186 590 T HN 0.658 nan 8.240 nan 0.000 0.499 591 G N 0.915 109.755 108.800 0.068 0.000 2.490 591 G HA2 0.188 4.143 3.960 -0.009 0.000 0.211 591 G HA3 0.188 4.143 3.960 -0.009 0.000 0.211 591 G C 0.801 175.732 174.900 0.051 0.000 1.159 591 G CA 0.753 45.887 45.100 0.057 0.000 0.819 591 G HN 0.823 nan 8.290 nan 0.000 0.539 592 T N 1.473 116.057 114.554 0.049 0.000 2.882 592 T HA 0.482 4.827 4.350 -0.009 0.000 0.287 592 T C -2.703 172.026 174.700 0.048 0.000 1.014 592 T CA -1.468 60.660 62.100 0.045 0.000 1.049 592 T CB 1.368 70.261 68.868 0.042 0.000 1.001 592 T HN -0.127 nan 8.240 nan 0.000 0.525 593 P HA 0.230 nan 4.420 nan 0.000 0.276 593 P C 0.033 177.363 177.300 0.052 0.000 1.243 593 P CA -0.264 62.862 63.100 0.042 0.000 0.768 593 P CB 0.348 32.067 31.700 0.032 0.000 0.856 594 I N 1.913 122.520 120.570 0.061 0.000 3.035 594 I HA -0.024 4.141 4.170 -0.009 0.000 0.271 594 I C 1.493 177.653 176.117 0.072 0.000 1.190 594 I CA 0.858 62.202 61.300 0.073 0.000 1.472 594 I CB -1.168 36.883 38.000 0.086 0.000 1.116 594 I HN 0.195 nan 8.210 nan 0.000 0.443 595 E N 1.004 121.239 120.200 0.059 0.000 2.393 595 E HA -0.210 4.135 4.350 -0.009 0.000 0.201 595 E C 1.111 177.740 176.600 0.048 0.000 1.025 595 E CA 1.041 57.471 56.400 0.049 0.000 0.856 595 E CB -0.499 29.218 29.700 0.029 0.000 0.771 595 E HN 0.513 nan 8.360 nan 0.000 0.526 596 N N -0.376 118.355 118.700 0.052 0.000 2.194 596 N HA 0.128 4.862 4.740 -0.009 0.000 0.231 596 N C -0.941 174.606 175.510 0.062 0.000 1.247 596 N CA -0.021 53.059 53.050 0.050 0.000 0.884 596 N CB 0.629 39.138 38.487 0.036 0.000 1.146 596 N HN -0.136 nan 8.380 nan 0.000 0.516 597 K N 0.523 120.971 120.400 0.080 0.000 2.679 597 K HA 0.224 4.539 4.320 -0.009 0.000 0.188 597 K C 0.666 177.347 176.600 0.135 0.000 1.055 597 K CA -0.198 56.144 56.287 0.092 0.000 1.006 597 K CB 1.289 33.838 32.500 0.081 0.000 1.317 597 K HN -0.125 nan 8.250 nan 0.000 0.584 598 V N 0.763 120.768 119.914 0.153 0.000 2.252 598 V HA -0.409 3.706 4.120 -0.009 0.000 0.255 598 V C 1.664 177.969 176.094 0.351 0.000 1.071 598 V CA 2.111 64.558 62.300 0.245 0.000 1.050 598 V CB -0.307 31.631 31.823 0.192 0.000 0.654 598 V HN 0.675 nan 8.190 nan 0.000 0.448 599 D N 0.108 120.672 120.400 0.274 0.000 2.123 599 D HA -0.179 4.456 4.640 -0.009 0.000 0.196 599 D C 1.803 178.253 176.300 0.249 0.000 0.992 599 D CA 1.745 55.931 54.000 0.310 0.000 0.833 599 D CB -0.365 40.560 40.800 0.209 0.000 0.954 599 D HN 0.507 nan 8.370 nan 0.000 0.455 600 D N 0.581 121.080 120.400 0.165 0.000 2.183 600 D HA -0.022 4.613 4.640 -0.009 0.000 0.203 600 D C 2.412 178.774 176.300 0.104 0.000 0.969 600 D CA 0.050 54.113 54.000 0.106 0.000 0.842 600 D CB -0.352 40.495 40.800 0.078 0.000 0.957 600 D HN 0.202 nan 8.370 nan 0.000 0.484 601 L N -0.373 120.930 121.223 0.132 0.000 1.997 601 L HA -0.220 4.115 4.340 -0.009 0.000 0.216 601 L C 2.310 179.184 176.870 0.007 0.000 1.074 601 L CA 1.369 56.265 54.840 0.093 0.000 0.763 601 L CB -0.383 41.763 42.059 0.144 0.000 0.890 601 L HN 0.173 nan 8.230 nan 0.000 0.434 602 W N 0.999 122.135 121.300 -0.273 0.000 2.292 602 W HA -0.350 4.306 4.660 -0.007 0.000 0.330 602 W C 3.045 179.466 176.519 -0.163 0.000 1.264 602 W CA 2.789 59.881 57.345 -0.421 0.000 1.235 602 W CB -0.728 28.383 29.460 -0.582 0.000 1.164 602 W HN 0.283 nan 8.180 nan 0.000 0.461 603 S N 0.537 116.184 115.700 -0.088 0.000 2.369 603 S HA -0.285 4.180 4.470 -0.009 0.000 0.225 603 S C 1.383 176.010 174.600 0.044 0.000 1.043 603 S CA 1.495 59.606 58.200 -0.148 0.000 1.074 603 S CB -1.433 61.683 63.200 -0.140 0.000 0.962 603 S HN 0.289 nan 8.310 nan 0.000 0.433 607 F N 2.767 122.606 119.950 -0.185 0.000 2.146 607 F HA 0.339 4.861 4.527 -0.009 0.000 0.298 607 F C 1.628 177.359 175.800 -0.116 0.000 1.096 607 F CA 1.370 59.294 58.000 -0.128 0.000 1.275 607 F CB -0.264 38.698 39.000 -0.064 0.000 1.008 607 F HN 0.253 nan 8.300 nan 0.000 0.480 608 L N -0.001 121.090 121.223 -0.221 0.000 2.056 608 L HA -0.127 4.208 4.340 -0.009 0.000 0.207 608 L C 0.021 176.699 176.870 -0.321 0.000 1.078 608 L CA 1.101 55.782 54.840 -0.265 0.000 0.749 608 L CB -0.475 41.565 42.059 -0.032 0.000 0.901 608 L HN 0.140 nan 8.230 nan 0.000 0.433 609 N N -0.761 117.766 118.700 -0.288 0.000 2.685 609 N HA 0.259 4.994 4.740 -0.009 0.000 0.252 609 N C -2.631 172.749 175.510 -0.218 0.000 1.261 609 N CA -1.014 51.868 53.050 -0.280 0.000 0.768 609 N CB 1.215 39.495 38.487 -0.344 0.000 1.304 609 N HN -0.154 nan 8.380 nan 0.000 0.536 610 P HA 0.047 nan 4.420 nan 0.000 0.261 610 P C 1.125 178.383 177.300 -0.069 0.000 1.173 610 P CA 1.080 64.097 63.100 -0.138 0.000 0.760 610 P CB 0.518 32.145 31.700 -0.122 0.000 0.783 611 G N 2.814 111.607 108.800 -0.013 0.000 2.358 611 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.224 611 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.224 611 G C 1.003 175.966 174.900 0.104 0.000 1.073 611 G CA 0.185 45.327 45.100 0.070 0.000 0.635 611 G HN 0.575 nan 8.290 nan 0.000 0.509 612 L N 0.401 121.654 121.223 0.050 0.000 2.256 612 L HA -0.072 4.263 4.340 -0.009 0.000 0.218 612 L C 1.758 178.747 176.870 0.199 0.000 1.089 612 L CA 2.337 57.239 54.840 0.103 0.000 0.777 612 L CB -0.085 41.992 42.059 0.029 0.000 0.890 612 L HN 0.526 nan 8.230 nan 0.000 0.439 613 L N -1.858 119.507 121.223 0.238 0.000 3.333 613 L HA 0.360 4.695 4.340 -0.009 0.000 0.299 613 L C 1.020 178.234 176.870 0.573 0.000 1.256 613 L CA 0.103 55.215 54.840 0.453 0.000 1.037 613 L CB 0.243 42.603 42.059 0.502 0.000 1.423 613 L HN 0.386 nan 8.230 nan 0.000 0.605 614 G N 1.650 110.705 108.800 0.424 0.000 2.509 614 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.259 614 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.259 614 G C -0.021 175.196 174.900 0.530 0.000 1.169 614 G CA 0.084 45.415 45.100 0.384 0.000 0.953 614 G HN 0.466 nan 8.290 nan 0.000 0.563 615 S N -0.879 115.037 115.700 0.359 0.000 2.549 615 S HA 0.573 5.038 4.470 -0.009 0.000 0.297 615 S C 0.735 175.207 174.600 -0.213 0.000 1.115 615 S CA 0.512 58.864 58.200 0.253 0.000 1.059 615 S CB 1.997 65.272 63.200 0.126 0.000 1.046 615 S HN 1.604 nan 8.310 nan 0.000 0.506 616 Y N 2.826 122.458 120.300 -1.113 0.000 2.298 616 Y HA -0.134 4.413 4.550 -0.006 0.000 0.287 616 Y C 2.497 178.083 175.900 -0.523 0.000 1.164 616 Y CA 1.984 59.165 58.100 -1.532 0.000 1.229 616 Y CB -0.584 36.974 38.460 -1.503 0.000 0.977 616 Y HN 0.795 nan 8.280 nan 0.000 0.538 617 S N -0.692 114.770 115.700 -0.396 0.000 2.348 617 S HA -0.165 4.300 4.470 -0.009 0.000 0.219 617 S C 2.109 176.572 174.600 -0.229 0.000 1.033 617 S CA 1.102 59.122 58.200 -0.299 0.000 0.974 617 S CB -0.481 62.641 63.200 -0.132 0.000 0.868 617 S HN 0.707 nan 8.310 nan 0.000 0.459 618 E N -0.189 119.940 120.200 -0.119 0.000 2.038 618 E HA -0.215 4.130 4.350 -0.009 0.000 0.195 618 E C 1.938 178.512 176.600 -0.043 0.000 1.000 618 E CA 1.577 57.947 56.400 -0.051 0.000 0.803 618 E CB -0.476 29.246 29.700 0.038 0.000 0.750 618 E HN 0.587 nan 8.360 nan 0.000 0.448 619 F N 2.026 121.894 119.950 -0.137 0.000 2.065 619 F HA -0.252 4.272 4.527 -0.004 0.000 0.298 619 F C 2.339 178.079 175.800 -0.100 0.000 1.112 619 F CA 2.384 60.374 58.000 -0.017 0.000 1.212 619 F CB -0.397 38.573 39.000 -0.050 0.000 0.975 619 F HN -0.076 nan 8.300 nan 0.000 0.476 620 K N 0.228 120.410 120.400 -0.364 0.000 2.218 620 K HA -0.182 4.133 4.320 -0.009 0.000 0.205 620 K C 0.803 177.185 176.600 -0.363 0.000 1.046 620 K CA 1.542 57.544 56.287 -0.475 0.000 0.933 620 K CB -0.427 31.750 32.500 -0.539 0.000 0.728 620 K HN 0.436 nan 8.250 nan 0.000 0.454 621 S N -0.380 115.144 115.700 -0.293 0.000 2.449 621 S HA 0.321 4.786 4.470 -0.009 0.000 0.237 621 S C -0.015 174.433 174.600 -0.254 0.000 1.214 621 S CA -0.809 57.252 58.200 -0.230 0.000 1.226 621 S CB 0.665 63.762 63.200 -0.172 0.000 0.904 621 S HN 0.264 nan 8.310 nan 0.000 0.490 622 K N -0.789 119.398 120.400 -0.355 0.000 2.473 622 K HA 0.256 4.571 4.320 -0.009 0.000 0.183 622 K C -0.529 175.636 176.600 -0.726 0.000 1.854 622 K CA 0.133 56.114 56.287 -0.508 0.000 1.084 622 K CB 0.312 32.465 32.500 -0.578 0.000 1.684 622 K HN 0.347 nan 8.250 nan 0.000 0.565 623 F N 0.232 119.981 119.950 -0.336 0.000 2.083 623 F HA 0.314 4.838 4.527 -0.005 0.000 0.259 623 F C 2.002 177.588 175.800 -0.357 0.000 0.953 623 F CA 0.288 58.079 58.000 -0.348 0.000 1.156 623 F CB -0.736 37.972 39.000 -0.487 0.000 1.297 623 F HN -0.059 nan 8.300 nan 0.000 0.733 624 A N 0.674 123.285 122.820 -0.347 0.000 1.908 624 A HA -0.224 4.091 4.320 -0.009 0.000 0.211 624 A C 2.136 179.652 177.584 -0.113 0.000 1.225 624 A CA 3.211 55.111 52.037 -0.229 0.000 0.689 624 A CB -1.528 17.302 19.000 -0.284 0.000 0.843 624 A HN 0.369 nan 8.150 nan 0.000 0.472 625 T N 0.910 115.387 114.554 -0.129 0.000 2.680 625 T HA -0.123 4.222 4.350 -0.009 0.000 0.268 625 T C -0.176 174.485 174.700 -0.065 0.000 1.033 625 T CA 2.201 64.251 62.100 -0.083 0.000 1.152 625 T CB -1.448 67.365 68.868 -0.093 0.000 0.859 625 T HN 0.434 nan 8.240 nan 0.000 0.452 626 P HA -0.040 nan 4.420 nan 0.000 0.212 626 P C 1.622 178.912 177.300 -0.016 0.000 1.178 626 P CA 1.003 64.070 63.100 -0.054 0.000 0.915 626 P CB -0.172 31.481 31.700 -0.078 0.000 0.788 627 I N -1.092 119.481 120.570 0.006 0.000 2.163 627 I HA -0.299 3.866 4.170 -0.009 0.000 0.243 627 I C 2.411 178.537 176.117 0.015 0.000 1.085 627 I CA 1.575 62.892 61.300 0.028 0.000 1.347 627 I CB -0.434 37.594 38.000 0.048 0.000 1.044 627 I HN -0.100 nan 8.210 nan 0.000 0.408 628 K N 1.598 122.001 120.400 0.006 0.000 2.044 628 K HA -0.234 4.081 4.320 -0.009 0.000 0.210 628 K C 1.781 178.382 176.600 0.001 0.000 1.049 628 K CA 1.626 57.917 56.287 0.007 0.000 0.927 628 K CB -0.202 32.299 32.500 0.002 0.000 0.713 628 K HN -0.118 nan 8.250 nan 0.000 0.443 629 K N -0.003 120.392 120.400 -0.008 0.000 2.665 629 K HA 0.087 4.401 4.320 -0.009 0.000 0.196 629 K C -0.679 175.918 176.600 -0.005 0.000 1.021 629 K CA 0.696 56.977 56.287 -0.010 0.000 1.066 629 K CB -0.490 31.998 32.500 -0.020 0.000 0.849 629 K HN 0.419 nan 8.250 nan 0.000 0.500 630 G N 1.469 110.269 108.800 0.001 0.000 3.316 630 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.445 630 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.445 630 G C -1.191 173.712 174.900 0.005 0.000 1.002 630 G CA -0.066 45.036 45.100 0.004 0.000 0.818 630 G HN 0.342 nan 8.290 nan 0.000 0.404 631 D N 1.279 121.686 120.400 0.012 0.000 2.836 631 D HA 0.295 4.930 4.640 -0.009 0.000 0.215 631 D C 0.047 176.364 176.300 0.027 0.000 1.255 631 D CA -0.535 53.475 54.000 0.017 0.000 0.822 631 D CB 1.340 42.150 40.800 0.017 0.000 1.656 631 D HN 0.470 nan 8.370 nan 0.000 0.511 635 K N 0.850 121.316 120.400 0.109 0.000 1.977 635 K HA -0.188 4.127 4.320 -0.009 0.000 0.218 635 K C 1.654 178.278 176.600 0.040 0.000 1.051 635 K CA 1.897 58.215 56.287 0.052 0.000 0.953 635 K CB -0.418 32.104 32.500 0.037 0.000 0.727 635 K HN 0.619 nan 8.250 nan 0.000 0.445 636 E N 0.521 120.749 120.200 0.047 0.000 2.196 636 E HA -0.331 4.014 4.350 -0.009 0.000 0.222 636 E C 2.117 178.746 176.600 0.048 0.000 1.072 636 E CA 2.055 58.478 56.400 0.039 0.000 0.902 636 E CB -0.172 29.553 29.700 0.042 0.000 0.780 636 E HN 0.292 nan 8.360 nan 0.000 0.467 637 E N 1.029 121.286 120.200 0.095 0.000 2.006 637 E HA -0.173 4.172 4.350 -0.009 0.000 0.192 637 E C 2.030 178.657 176.600 0.045 0.000 0.993 637 E CA 0.892 57.371 56.400 0.131 0.000 0.808 637 E CB -0.538 29.321 29.700 0.265 0.000 0.764 637 E HN 0.179 nan 8.360 nan 0.000 0.449 638 L N 1.454 122.615 121.223 -0.104 0.000 2.034 638 L HA -0.277 4.058 4.340 -0.009 0.000 0.217 638 L C 2.292 179.054 176.870 -0.181 0.000 1.077 638 L CA 2.618 57.144 54.840 -0.523 0.000 0.769 638 L CB -0.874 40.746 42.059 -0.731 0.000 0.890 638 L HN 0.242 nan 8.230 nan 0.000 0.435 639 K N -0.802 119.550 120.400 -0.080 0.000 1.991 639 K HA -0.217 4.098 4.320 -0.009 0.000 0.212 639 K C 2.036 178.626 176.600 -0.017 0.000 1.049 639 K CA 1.722 57.992 56.287 -0.028 0.000 0.932 639 K CB -0.467 32.026 32.500 -0.012 0.000 0.717 639 K HN 0.505 nan 8.250 nan 0.000 0.441 640 A N 1.323 124.139 122.820 -0.007 0.000 1.958 640 A HA -0.190 4.125 4.320 -0.009 0.000 0.221 640 A C 2.056 179.644 177.584 0.006 0.000 1.178 640 A CA 1.903 53.939 52.037 -0.002 0.000 0.642 640 A CB -0.721 18.291 19.000 0.021 0.000 0.816 640 A HN 0.435 nan 8.150 nan 0.000 0.453 641 I N -1.181 119.413 120.570 0.040 0.000 2.439 641 I HA -0.154 4.011 4.170 -0.009 0.000 0.251 641 I C 2.174 178.384 176.117 0.154 0.000 1.139 641 I CA 0.969 62.332 61.300 0.106 0.000 1.438 641 I CB -0.247 37.836 38.000 0.138 0.000 1.085 641 I HN 0.285 nan 8.210 nan 0.000 0.427 642 I N -0.145 120.489 120.570 0.108 0.000 2.512 642 I HA -0.137 4.028 4.170 -0.009 0.000 0.247 642 I C 2.514 178.668 176.117 0.062 0.000 1.094 642 I CA 0.543 61.950 61.300 0.178 0.000 1.427 642 I CB -0.224 37.851 38.000 0.124 0.000 1.149 642 I HN 0.038 nan 8.210 nan 0.000 0.438 643 S N 1.703 117.394 115.700 -0.015 0.000 2.432 643 S HA -0.168 4.297 4.470 -0.009 0.000 0.243 643 S C -0.652 173.862 174.600 -0.144 0.000 1.069 643 S CA 1.905 60.068 58.200 -0.063 0.000 1.047 643 S CB -1.613 61.544 63.200 -0.071 0.000 0.854 643 S HN 0.461 nan 8.310 nan 0.000 0.474 644 P HA 0.100 nan 4.420 nan 0.000 0.245 644 P C 0.340 177.352 177.300 -0.480 0.000 1.212 644 P CA 0.687 63.495 63.100 -0.486 0.000 0.774 644 P CB -0.177 31.070 31.700 -0.754 0.000 0.999 645 F N -0.753 119.307 119.950 0.183 0.000 2.706 645 F HA 0.338 4.860 4.527 -0.009 0.000 0.308 645 F C 1.260 177.280 175.800 0.366 0.000 1.095 645 F CA -0.315 57.842 58.000 0.261 0.000 1.244 645 F CB 0.613 39.699 39.000 0.143 0.000 1.063 645 F HN -0.298 nan 8.300 nan 0.000 0.582 646 I N 2.498 123.263 120.570 0.324 0.000 2.355 646 I HA 0.274 4.439 4.170 -0.009 0.000 0.288 646 I C -1.255 174.848 176.117 -0.024 0.000 0.999 646 I CA -0.938 60.483 61.300 0.202 0.000 1.163 646 I CB 1.837 39.912 38.000 0.125 0.000 1.316 646 I HN -0.132 nan 8.210 nan 0.000 0.454 647 L N 8.371 129.514 121.223 -0.134 0.000 2.333 647 L HA 0.628 4.963 4.340 -0.009 0.000 0.280 647 L C -0.663 176.112 176.870 -0.159 0.000 1.004 647 L CA -0.175 54.419 54.840 -0.409 0.000 0.820 647 L CB 1.302 42.748 42.059 -1.021 0.000 1.247 647 L HN 0.649 nan 8.230 nan 0.000 0.416 648 R N 4.403 124.822 120.500 -0.135 0.000 2.604 648 R HA 0.687 5.022 4.340 -0.009 0.000 0.281 648 R C -1.467 174.791 176.300 -0.070 0.000 1.020 648 R CA -0.737 55.327 56.100 -0.060 0.000 0.899 648 R CB 1.560 31.846 30.300 -0.024 0.000 1.205 648 R HN 0.802 nan 8.270 nan 0.000 0.450 649 R N 1.965 122.433 120.500 -0.053 0.000 2.500 649 R HA 0.208 4.543 4.340 -0.009 0.000 0.299 649 R C -0.419 175.834 176.300 -0.078 0.000 1.038 649 R CA -0.686 55.368 56.100 -0.077 0.000 0.903 649 R CB 2.151 32.391 30.300 -0.100 0.000 1.177 649 R HN 0.825 nan 8.270 nan 0.000 0.455 650 T N -1.183 113.341 114.554 -0.050 0.000 2.748 650 T HA 0.040 4.385 4.350 -0.009 0.000 0.304 650 T C 1.199 175.854 174.700 -0.076 0.000 1.041 650 T CA -0.533 61.555 62.100 -0.019 0.000 1.033 650 T CB 0.837 69.740 68.868 0.058 0.000 0.995 650 T HN 0.687 nan 8.240 nan 0.000 0.536 651 K N -0.140 120.204 120.400 -0.093 0.000 2.439 651 K HA -0.061 4.254 4.320 -0.009 0.000 0.197 651 K C 0.668 177.076 176.600 -0.320 0.000 1.041 651 K CA 1.056 57.187 56.287 -0.261 0.000 0.970 651 K CB -0.350 31.934 32.500 -0.360 0.000 0.773 651 K HN 0.723 nan 8.250 nan 0.000 0.479 652 Y N 1.650 121.898 120.300 -0.087 0.000 2.485 652 Y HA 0.190 4.735 4.550 -0.008 0.000 0.260 652 Y C -0.262 175.591 175.900 -0.079 0.000 1.173 652 Y CA -1.000 57.056 58.100 -0.075 0.000 1.252 652 Y CB 0.204 38.629 38.460 -0.058 0.000 1.123 652 Y HN -0.029 nan 8.280 nan 0.000 0.524 653 D N 1.290 121.701 120.400 0.019 0.000 2.434 653 D HA -0.027 4.608 4.640 -0.009 0.000 0.252 653 D C 1.166 177.446 176.300 -0.035 0.000 1.185 653 D CA 0.181 54.168 54.000 -0.021 0.000 0.886 653 D CB 1.019 41.778 40.800 -0.069 0.000 1.148 653 D HN -0.039 nan 8.370 nan 0.000 0.483 654 K N 2.650 123.040 120.400 -0.017 0.000 2.077 654 K HA -0.263 4.052 4.320 -0.009 0.000 0.213 654 K C 1.804 178.384 176.600 -0.033 0.000 1.051 654 K CA 1.496 57.772 56.287 -0.018 0.000 0.929 654 K CB -0.607 31.884 32.500 -0.015 0.000 0.715 654 K HN 0.521 nan 8.250 nan 0.000 0.451 655 A N 1.312 124.108 122.820 -0.040 0.000 1.896 655 A HA -0.226 4.089 4.320 -0.009 0.000 0.220 655 A C 2.218 179.772 177.584 -0.051 0.000 1.206 655 A CA 2.400 54.415 52.037 -0.038 0.000 0.647 655 A CB -0.578 18.397 19.000 -0.042 0.000 0.828 655 A HN 0.538 nan 8.150 nan 0.000 0.455 656 I N -2.730 117.772 120.570 -0.114 0.000 4.035 656 I HA 0.139 4.304 4.170 -0.009 0.000 0.321 656 I C 1.664 177.686 176.117 -0.158 0.000 1.289 656 I CA 0.310 61.500 61.300 -0.183 0.000 1.236 656 I CB -0.031 37.685 38.000 -0.473 0.000 1.076 656 I HN 0.280 nan 8.210 nan 0.000 0.418 657 I N 2.204 122.700 120.570 -0.122 0.000 2.181 657 I HA -0.327 3.838 4.170 -0.009 0.000 0.247 657 I C 1.431 177.499 176.117 -0.082 0.000 1.081 657 I CA 1.601 62.834 61.300 -0.112 0.000 1.340 657 I CB -0.792 37.174 38.000 -0.057 0.000 1.036 657 I HN 0.412 nan 8.210 nan 0.000 0.417 658 N N 0.038 118.708 118.700 -0.049 0.000 2.280 658 N HA -0.024 4.711 4.740 -0.009 0.000 0.192 658 N C 0.766 176.269 175.510 -0.011 0.000 1.109 658 N CA 0.466 53.500 53.050 -0.027 0.000 0.855 658 N CB 0.224 38.702 38.487 -0.014 0.000 0.974 658 N HN 0.410 nan 8.380 nan 0.000 0.482 659 D N 0.189 120.585 120.400 -0.005 0.000 2.379 659 D HA 0.131 4.766 4.640 -0.009 0.000 0.218 659 D C 0.837 177.170 176.300 0.055 0.000 1.006 659 D CA -0.015 54.010 54.000 0.042 0.000 0.893 659 D CB 0.992 41.852 40.800 0.101 0.000 1.019 659 D HN 0.126 nan 8.370 nan 0.000 0.503 660 L N 3.060 124.295 121.223 0.019 0.000 2.499 660 L HA 0.065 4.400 4.340 -0.009 0.000 0.281 660 L C -1.784 175.084 176.870 -0.003 0.000 1.234 660 L CA -0.969 53.882 54.840 0.017 0.000 0.839 660 L CB -0.110 41.910 42.059 -0.066 0.000 1.104 660 L HN -0.065 nan 8.230 nan 0.000 0.500 661 P HA 0.006 nan 4.420 nan 0.000 0.272 661 P C -0.375 176.906 177.300 -0.031 0.000 1.223 661 P CA -0.359 62.733 63.100 -0.014 0.000 0.784 661 P CB 0.554 32.246 31.700 -0.014 0.000 0.923 662 D N 1.071 121.453 120.400 -0.029 0.000 2.312 662 D HA -0.096 4.539 4.640 -0.009 0.000 0.211 662 D C 0.285 176.561 176.300 -0.040 0.000 0.964 662 D CA 0.808 54.787 54.000 -0.036 0.000 0.877 662 D CB 0.397 41.183 40.800 -0.022 0.000 0.924 662 D HN 0.370 nan 8.370 nan 0.000 0.515 663 K N 0.886 121.263 120.400 -0.038 0.000 2.535 663 K HA 0.439 4.753 4.320 -0.009 0.000 0.253 663 K C -1.473 175.094 176.600 -0.055 0.000 0.953 663 K CA -0.644 55.615 56.287 -0.047 0.000 0.863 663 K CB 1.378 33.855 32.500 -0.038 0.000 1.111 663 K HN -0.093 nan 8.250 nan 0.000 0.431 664 I N 3.124 123.650 120.570 -0.073 0.000 2.378 664 I HA 0.274 4.439 4.170 -0.009 0.000 0.291 664 I C -0.516 175.543 176.117 -0.097 0.000 0.992 664 I CA -0.616 60.641 61.300 -0.072 0.000 1.154 664 I CB 1.817 39.773 38.000 -0.074 0.000 1.315 664 I HN 0.636 nan 8.210 nan 0.000 0.448 665 E N 5.429 125.588 120.200 -0.070 0.000 2.182 665 E HA 0.423 4.767 4.350 -0.009 0.000 0.258 665 E C -0.783 175.794 176.600 -0.038 0.000 0.879 665 E CA -0.560 55.796 56.400 -0.074 0.000 0.754 665 E CB 1.223 30.885 29.700 -0.064 0.000 1.162 665 E HN 0.695 nan 8.360 nan 0.000 0.419 666 T N 1.514 116.048 114.554 -0.033 0.000 2.945 666 T HA 0.501 4.846 4.350 -0.009 0.000 0.286 666 T C -0.144 174.563 174.700 0.012 0.000 1.025 666 T CA -1.064 61.045 62.100 0.014 0.000 1.039 666 T CB 1.176 70.079 68.868 0.059 0.000 1.068 666 T HN 0.249 nan 8.240 nan 0.000 0.497 667 N N 0.865 119.543 118.700 -0.037 0.000 2.444 667 N HA 0.460 5.195 4.740 -0.009 0.000 0.262 667 N C -1.071 174.242 175.510 -0.329 0.000 0.974 667 N CA -0.550 52.390 53.050 -0.184 0.000 0.933 667 N CB 1.555 39.890 38.487 -0.254 0.000 1.137 667 N HN 0.531 nan 8.380 nan 0.000 0.498 668 V N 4.080 123.832 119.914 -0.271 0.000 2.368 668 V HA 0.190 4.305 4.120 -0.009 0.000 0.266 668 V C -0.428 175.440 176.094 -0.376 0.000 1.045 668 V CA -0.502 61.660 62.300 -0.230 0.000 0.899 668 V CB -0.594 31.160 31.823 -0.115 0.000 1.006 668 V HN 0.480 nan 8.190 nan 0.000 0.470 669 Y N 3.439 123.742 120.300 0.005 0.000 2.359 669 Y HA 0.364 4.908 4.550 -0.009 0.000 0.334 669 Y C 0.677 176.567 175.900 -0.017 0.000 1.058 669 Y CA -0.205 57.894 58.100 -0.002 0.000 1.244 669 Y CB 0.852 39.313 38.460 0.002 0.000 1.187 669 Y HN 0.560 nan 8.280 nan 0.000 0.510 670 C N 4.212 123.562 119.300 0.084 0.000 2.456 670 C HA 0.474 4.928 4.460 -0.009 0.000 0.325 670 C C -0.288 174.723 174.990 0.036 0.000 1.217 670 C CA -1.352 57.682 59.018 0.026 0.000 1.687 670 C CB 0.981 28.695 27.740 -0.043 0.000 2.270 670 C HN 0.739 nan 8.230 nan 0.000 0.499 671 N N 1.514 120.225 118.700 0.017 0.000 2.456 671 N HA 0.559 5.294 4.740 -0.009 0.000 0.296 671 N C -0.847 174.654 175.510 -0.016 0.000 1.102 671 N CA -0.409 52.645 53.050 0.005 0.000 0.924 671 N CB 1.146 39.641 38.487 0.013 0.000 1.186 671 N HN 0.540 nan 8.380 nan 0.000 0.492 672 L N 0.924 122.129 121.223 -0.030 0.000 2.395 672 L HA 0.257 4.591 4.340 -0.009 0.000 0.269 672 L C 1.327 178.185 176.870 -0.020 0.000 1.133 672 L CA -0.590 54.231 54.840 -0.032 0.000 0.812 672 L CB 0.681 42.708 42.059 -0.054 0.000 1.125 672 L HN 0.602 nan 8.230 nan 0.000 0.452 673 T N -1.076 113.469 114.554 -0.016 0.000 2.868 673 T HA 0.187 4.532 4.350 -0.009 0.000 0.292 673 T C -1.871 172.828 174.700 -0.001 0.000 1.028 673 T CA -1.588 60.506 62.100 -0.011 0.000 1.059 673 T CB 1.168 70.025 68.868 -0.018 0.000 0.991 673 T HN 0.361 nan 8.240 nan 0.000 0.531 674 P HA -0.136 nan 4.420 nan 0.000 0.216 674 P C 1.461 178.771 177.300 0.017 0.000 1.150 674 P CA 1.224 64.328 63.100 0.007 0.000 0.843 674 P CB 0.094 31.797 31.700 0.006 0.000 0.787 675 E N 0.044 120.254 120.200 0.017 0.000 2.017 675 E HA -0.264 4.081 4.350 -0.009 0.000 0.193 675 E C 2.063 178.687 176.600 0.041 0.000 0.997 675 E CA 1.313 57.729 56.400 0.027 0.000 0.804 675 E CB -0.456 29.261 29.700 0.027 0.000 0.757 675 E HN 0.224 nan 8.360 nan 0.000 0.448 676 Q N -0.018 119.806 119.800 0.041 0.000 2.096 676 Q HA -0.192 4.143 4.340 -0.009 0.000 0.204 676 Q C 2.242 178.300 176.000 0.097 0.000 0.982 676 Q CA 1.560 57.404 55.803 0.068 0.000 0.850 676 Q CB -0.252 28.518 28.738 0.053 0.000 0.901 676 Q HN 0.419 nan 8.270 nan 0.000 0.422 677 A N 1.085 123.940 122.820 0.058 0.000 2.019 677 A HA 0.051 4.366 4.320 -0.009 0.000 0.219 677 A C 1.354 178.997 177.584 0.098 0.000 1.164 677 A CA 0.939 53.014 52.037 0.062 0.000 0.644 677 A CB -0.598 18.407 19.000 0.009 0.000 0.805 677 A HN 0.391 nan 8.150 nan 0.000 0.449 681 K N 1.301 121.871 120.400 0.283 0.000 2.127 681 K HA -0.289 4.026 4.320 -0.009 0.000 0.212 681 K C 1.885 178.520 176.600 0.059 0.000 1.050 681 K CA 1.887 58.267 56.287 0.157 0.000 0.929 681 K CB -0.410 32.155 32.500 0.108 0.000 0.715 681 K HN 0.454 nan 8.250 nan 0.000 0.457 682 A N 1.496 124.342 122.820 0.044 0.000 1.865 682 A HA -0.212 4.103 4.320 -0.009 0.000 0.217 682 A C 2.107 179.688 177.584 -0.005 0.000 1.191 682 A CA 1.533 53.581 52.037 0.018 0.000 0.623 682 A CB -0.351 18.659 19.000 0.017 0.000 0.826 682 A HN 0.179 nan 8.150 nan 0.000 0.444 683 E N -0.213 119.961 120.200 -0.044 0.000 2.072 683 E HA -0.090 4.255 4.350 -0.009 0.000 0.191 683 E C 2.253 178.823 176.600 -0.049 0.000 0.985 683 E CA 1.125 57.484 56.400 -0.069 0.000 0.801 683 E CB -0.590 29.030 29.700 -0.134 0.000 0.750 683 E HN 0.312 nan 8.360 nan 0.000 0.452 684 V N 1.506 121.372 119.914 -0.080 0.000 2.214 684 V HA -0.213 3.902 4.120 -0.009 0.000 0.245 684 V C 1.658 177.829 176.094 0.129 0.000 1.047 684 V CA 1.680 63.990 62.300 0.018 0.000 0.998 684 V CB -0.455 31.357 31.823 -0.019 0.000 0.633 684 V HN 0.321 nan 8.190 nan 0.000 0.446 685 E N 0.405 120.637 120.200 0.052 0.000 1.774 685 E HA -0.024 4.321 4.350 -0.009 0.000 0.265 685 E C 0.389 177.033 176.600 0.072 0.000 1.207 685 E CA 0.678 57.113 56.400 0.058 0.000 1.054 685 E CB -0.485 29.224 29.700 0.014 0.000 1.074 685 E HN 0.612 nan 8.360 nan 0.000 0.433 686 N N 2.477 121.246 118.700 0.115 0.000 2.494 686 N HA -0.145 4.590 4.740 -0.009 0.000 0.316 686 N C 0.828 176.373 175.510 0.058 0.000 0.715 686 N CA 0.237 53.324 53.050 0.063 0.000 0.784 686 N CB -0.712 37.791 38.487 0.027 0.000 2.442 686 N HN 0.306 nan 8.380 nan 0.000 1.213 687 L N 0.224 121.496 121.223 0.082 0.000 2.109 687 L HA 0.410 4.745 4.340 -0.009 0.000 0.207 687 L C 0.314 177.121 176.870 -0.105 0.000 1.086 687 L CA 1.562 56.378 54.840 -0.040 0.000 0.760 687 L CB -0.300 41.705 42.059 -0.090 0.000 0.910 687 L HN 0.203 nan 8.230 nan 0.000 0.437 688 F N 0.321 120.253 119.950 -0.029 0.000 2.757 688 F HA 0.181 4.703 4.527 -0.009 0.000 0.292 688 F C 1.267 177.057 175.800 -0.016 0.000 1.204 688 F CA 0.232 58.220 58.000 -0.021 0.000 1.417 688 F CB -0.799 38.191 39.000 -0.015 0.000 1.001 688 F HN 0.260 nan 8.300 nan 0.000 0.508 689 N N -1.309 117.445 118.700 0.090 0.000 2.113 689 N HA 0.115 4.849 4.740 -0.009 0.000 0.223 689 N C 0.921 176.438 175.510 0.011 0.000 1.310 689 N CA 0.095 53.178 53.050 0.054 0.000 0.896 689 N CB 0.441 38.957 38.487 0.048 0.000 1.097 689 N HN 0.262 nan 8.380 nan 0.000 0.507 690 N N 0.348 119.036 118.700 -0.020 0.000 2.380 690 N HA 0.091 4.826 4.740 -0.009 0.000 0.227 690 N C 1.262 176.731 175.510 -0.069 0.000 1.139 690 N CA -0.004 53.023 53.050 -0.039 0.000 0.843 690 N CB 0.900 39.362 38.487 -0.041 0.000 1.327 690 N HN -0.064 nan 8.380 nan 0.000 0.470 691 I N 2.961 123.459 120.570 -0.121 0.000 2.185 691 I HA -0.283 3.882 4.170 -0.009 0.000 0.246 691 I C 1.448 177.500 176.117 -0.108 0.000 1.088 691 I CA 1.780 62.978 61.300 -0.170 0.000 1.347 691 I CB -0.225 37.569 38.000 -0.343 0.000 1.041 691 I HN 0.030 nan 8.210 nan 0.000 0.415 692 D N -0.277 120.082 120.400 -0.070 0.000 2.144 692 D HA -0.164 4.471 4.640 -0.009 0.000 0.199 692 D C 2.512 178.794 176.300 -0.031 0.000 0.984 692 D CA 1.577 55.556 54.000 -0.036 0.000 0.834 692 D CB -0.319 40.477 40.800 -0.007 0.000 0.955 692 D HN 0.563 nan 8.370 nan 0.000 0.465 693 S N 0.222 115.903 115.700 -0.031 0.000 2.354 693 S HA -0.132 4.333 4.470 -0.009 0.000 0.219 693 S C 1.391 175.973 174.600 -0.030 0.000 1.035 693 S CA 1.478 59.663 58.200 -0.025 0.000 1.037 693 S CB -0.921 62.265 63.200 -0.024 0.000 0.956 693 S HN 0.130 nan 8.310 nan 0.000 0.428 694 V N -1.553 118.337 119.914 -0.041 0.000 3.556 694 V HA 0.822 4.937 4.120 -0.009 0.000 0.292 694 V C 0.198 176.264 176.094 -0.046 0.000 1.030 694 V CA 0.039 62.315 62.300 -0.041 0.000 1.009 694 V CB 0.815 32.612 31.823 -0.043 0.000 1.242 694 V HN 0.716 nan 8.190 nan 0.000 0.431 695 T N -1.576 112.954 114.554 -0.041 0.000 2.663 695 T HA 0.617 4.962 4.350 -0.009 0.000 0.305 695 T C 0.164 174.844 174.700 -0.034 0.000 1.660 695 T CA 0.913 62.989 62.100 -0.040 0.000 0.976 695 T CB 0.671 69.520 68.868 -0.031 0.000 1.705 695 T HN 2.797 nan 8.240 nan 0.000 0.494 696 G N 1.637 110.419 108.800 -0.031 0.000 2.550 696 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.277 696 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.277 696 G C 0.965 175.847 174.900 -0.029 0.000 1.190 696 G CA 0.227 45.311 45.100 -0.026 0.000 0.971 696 G HN 0.898 nan 8.290 nan 0.000 0.559 697 I N 1.411 121.967 120.570 -0.024 0.000 2.163 697 I HA -0.129 4.036 4.170 -0.009 0.000 0.243 697 I C 2.682 178.780 176.117 -0.031 0.000 1.085 697 I CA 2.574 63.859 61.300 -0.025 0.000 1.347 697 I CB -0.998 36.991 38.000 -0.019 0.000 1.044 697 I HN 0.671 nan 8.210 nan 0.000 0.408 698 K N 0.717 121.098 120.400 -0.032 0.000 2.288 698 K HA -0.178 4.137 4.320 -0.009 0.000 0.201 698 K C 2.267 178.836 176.600 -0.051 0.000 1.048 698 K CA 0.777 57.041 56.287 -0.037 0.000 0.956 698 K CB 0.085 32.565 32.500 -0.033 0.000 0.746 698 K HN 0.115 nan 8.250 nan 0.000 0.461 699 R N 1.057 121.523 120.500 -0.056 0.000 2.066 699 R HA -0.122 4.213 4.340 -0.009 0.000 0.232 699 R C 2.228 178.477 176.300 -0.084 0.000 1.131 699 R CA 1.651 57.705 56.100 -0.077 0.000 0.955 699 R CB -0.074 30.181 30.300 -0.075 0.000 0.851 699 R HN 0.027 nan 8.270 nan 0.000 0.432 700 K N -0.063 120.296 120.400 -0.069 0.000 2.009 700 K HA -0.069 4.246 4.320 -0.009 0.000 0.210 700 K C 0.894 177.452 176.600 -0.069 0.000 1.049 700 K CA 1.388 57.633 56.287 -0.071 0.000 0.929 700 K CB -0.549 31.920 32.500 -0.053 0.000 0.714 700 K HN 0.297 nan 8.250 nan 0.000 0.440 704 L N 1.233 122.407 121.223 -0.082 0.000 2.068 704 L HA -0.071 4.264 4.340 -0.009 0.000 0.204 704 L C 2.664 179.511 176.870 -0.039 0.000 1.076 704 L CA 2.146 56.950 54.840 -0.061 0.000 0.753 704 L CB -0.249 41.782 42.059 -0.047 0.000 0.910 704 L HN 0.348 nan 8.230 nan 0.000 0.439 705 S N -2.170 113.508 115.700 -0.037 0.000 2.371 705 S HA -0.198 4.266 4.470 -0.009 0.000 0.224 705 S C 1.992 176.570 174.600 -0.037 0.000 1.029 705 S CA 1.534 59.718 58.200 -0.025 0.000 0.978 705 S CB -0.741 62.444 63.200 -0.026 0.000 0.833 705 S HN 0.319 nan 8.310 nan 0.000 0.466 706 T N 1.304 115.825 114.554 -0.055 0.000 2.881 706 T HA 0.050 4.394 4.350 -0.009 0.000 0.270 706 T C 1.565 176.222 174.700 -0.072 0.000 1.068 706 T CA 1.062 63.121 62.100 -0.067 0.000 1.131 706 T CB -0.544 68.279 68.868 -0.076 0.000 0.871 706 T HN 0.253 nan 8.240 nan 0.000 0.479 707 L N 0.815 122.003 121.223 -0.059 0.000 2.072 707 L HA 0.239 4.573 4.340 -0.009 0.000 0.205 707 L C 2.221 179.088 176.870 -0.005 0.000 1.079 707 L CA 1.443 56.256 54.840 -0.045 0.000 0.752 707 L CB -0.810 41.215 42.059 -0.057 0.000 0.906 707 L HN 0.371 nan 8.230 nan 0.000 0.436 708 L N -0.796 120.434 121.223 0.011 0.000 2.046 708 L HA -0.230 4.105 4.340 -0.009 0.000 0.208 708 L C 2.438 179.317 176.870 0.015 0.000 1.077 708 L CA 1.765 56.641 54.840 0.060 0.000 0.747 708 L CB -0.474 41.623 42.059 0.062 0.000 0.896 708 L HN 0.157 nan 8.230 nan 0.000 0.432 709 K N -0.333 120.049 120.400 -0.030 0.000 2.057 709 K HA -0.138 4.177 4.320 -0.009 0.000 0.207 709 K C 2.097 178.662 176.600 -0.059 0.000 1.049 709 K CA 1.778 58.029 56.287 -0.059 0.000 0.931 709 K CB -0.316 32.146 32.500 -0.063 0.000 0.714 709 K HN 0.372 nan 8.250 nan 0.000 0.440 710 L N 1.163 122.343 121.223 -0.072 0.000 1.989 710 L HA -0.232 4.103 4.340 -0.009 0.000 0.211 710 L C 2.156 179.065 176.870 0.066 0.000 1.071 710 L CA 1.480 56.274 54.840 -0.077 0.000 0.749 710 L CB -0.415 41.540 42.059 -0.173 0.000 0.890 710 L HN 0.145 nan 8.230 nan 0.000 0.431 711 K N -0.304 120.159 120.400 0.105 0.000 2.520 711 K HA -0.196 4.119 4.320 -0.009 0.000 0.197 711 K C 1.919 178.622 176.600 0.171 0.000 1.043 711 K CA 0.984 57.399 56.287 0.213 0.000 0.944 711 K CB 0.001 32.697 32.500 0.325 0.000 0.770 711 K HN 0.545 nan 8.250 nan 0.000 0.480 712 Q N -0.292 119.486 119.800 -0.038 0.000 2.390 712 Q HA 0.096 4.431 4.340 -0.009 0.000 0.216 712 Q C 2.015 178.002 176.000 -0.021 0.000 0.916 712 Q CA 0.339 56.011 55.803 -0.218 0.000 0.911 712 Q CB 0.172 28.685 28.738 -0.376 0.000 1.035 712 Q HN 0.260 nan 8.270 nan 0.000 0.541 713 I N 1.616 122.202 120.570 0.027 0.000 2.454 713 I HA -0.213 3.952 4.170 -0.009 0.000 0.254 713 I C 2.364 178.562 176.117 0.136 0.000 1.156 713 I CA 1.002 62.353 61.300 0.085 0.000 1.433 713 I CB -0.351 37.711 38.000 0.104 0.000 1.082 713 I HN 0.094 nan 8.210 nan 0.000 0.432 714 V N -2.468 117.546 119.914 0.167 0.000 2.719 714 V HA -0.119 3.995 4.120 -0.009 0.000 0.252 714 V C 1.658 177.843 176.094 0.152 0.000 1.065 714 V CA 1.555 63.946 62.300 0.152 0.000 1.086 714 V CB -0.612 31.309 31.823 0.163 0.000 0.700 714 V HN 0.210 nan 8.190 nan 0.000 0.467 715 D N -0.564 119.969 120.400 0.222 0.000 2.103 715 D HA 0.064 4.699 4.640 -0.009 0.000 0.199 715 D C 0.717 177.251 176.300 0.390 0.000 0.978 715 D CA 1.878 56.111 54.000 0.388 0.000 0.829 715 D CB 0.108 41.163 40.800 0.425 0.000 0.981 715 D HN 0.635 nan 8.370 nan 0.000 0.464 716 H N -2.606 116.545 119.070 0.136 0.000 3.027 716 H HA 0.035 4.586 4.556 -0.009 0.000 0.290 716 H C -2.327 173.016 175.328 0.024 0.000 1.190 716 H CA -1.036 55.063 56.048 0.084 0.000 1.637 716 H CB 1.112 30.912 29.762 0.064 0.000 2.214 716 H HN -0.155 nan 8.280 nan 0.000 0.451 717 P HA -0.136 nan 4.420 nan 0.000 0.217 717 P C 1.075 178.449 177.300 0.122 0.000 1.148 717 P CA 1.790 65.020 63.100 0.217 0.000 0.828 717 P CB 0.014 31.818 31.700 0.174 0.000 0.783 718 A N -0.212 122.650 122.820 0.071 0.000 2.178 718 A HA -0.094 4.221 4.320 -0.009 0.000 0.218 718 A C 2.345 179.843 177.584 -0.143 0.000 1.157 718 A CA 0.855 52.803 52.037 -0.147 0.000 0.689 718 A CB -1.486 17.270 19.000 -0.407 0.000 0.787 718 A HN 0.166 nan 8.150 nan 0.000 0.465 719 L N -1.289 119.864 121.223 -0.117 0.000 2.201 719 L HA -0.096 4.239 4.340 -0.009 0.000 0.212 719 L C 2.093 178.900 176.870 -0.104 0.000 1.105 719 L CA 0.925 55.687 54.840 -0.129 0.000 0.775 719 L CB -0.246 41.715 42.059 -0.163 0.000 0.913 719 L HN 0.410 nan 8.230 nan 0.000 0.440 720 L N -1.760 119.421 121.223 -0.071 0.000 2.609 720 L HA 0.056 4.391 4.340 -0.009 0.000 0.230 720 L C 1.901 178.749 176.870 -0.036 0.000 1.064 720 L CA 0.274 55.081 54.840 -0.055 0.000 0.873 720 L CB 0.116 42.147 42.059 -0.046 0.000 1.139 720 L HN 0.065 nan 8.230 nan 0.000 0.490 721 K N 0.295 120.679 120.400 -0.027 0.000 2.354 721 K HA 0.269 4.584 4.320 -0.009 0.000 0.194 721 K C 0.974 177.556 176.600 -0.030 0.000 1.038 721 K CA 0.467 56.743 56.287 -0.018 0.000 1.052 721 K CB 0.992 33.492 32.500 0.001 0.000 0.861 721 K HN 0.242 nan 8.250 nan 0.000 0.535 722 G N 1.237 110.006 108.800 -0.052 0.000 2.601 722 G HA2 -0.098 3.857 3.960 -0.009 0.000 0.261 722 G HA3 -0.098 3.857 3.960 -0.009 0.000 0.261 722 G C 0.268 175.136 174.900 -0.053 0.000 1.289 722 G CA -0.337 44.725 45.100 -0.063 0.000 0.920 722 G HN 0.654 nan 8.290 nan 0.000 0.571 723 G N -1.352 107.421 108.800 -0.046 0.000 2.795 723 G HA2 0.325 4.280 3.960 -0.009 0.000 0.664 723 G HA3 0.325 4.280 3.960 -0.009 0.000 0.664 723 G C 0.084 174.960 174.900 -0.040 0.000 1.381 723 G CA 0.917 46.000 45.100 -0.030 0.000 0.853 723 G HN 2.193 nan 8.290 nan 0.000 0.545 724 E N 0.575 120.765 120.200 -0.017 0.000 2.820 724 E HA 0.009 4.354 4.350 -0.009 0.000 0.251 724 E C 0.849 177.447 176.600 -0.004 0.000 0.944 724 E CA 0.785 57.179 56.400 -0.010 0.000 0.955 724 E CB 0.037 29.744 29.700 0.011 0.000 0.904 724 E HN 0.476 nan 8.360 nan 0.000 0.513 725 Q N 3.743 123.517 119.800 -0.043 0.000 3.027 725 Q HA 0.130 4.465 4.340 -0.009 0.000 0.260 725 Q C -0.255 175.811 176.000 0.111 0.000 1.379 725 Q CA -0.319 55.446 55.803 -0.063 0.000 1.038 725 Q CB 0.133 28.778 28.738 -0.154 0.000 1.578 725 Q HN 0.451 nan 8.270 nan 0.000 0.571 726 S N -1.099 114.725 115.700 0.206 0.000 2.672 726 S HA 0.290 4.755 4.470 -0.009 0.000 0.276 726 S C 1.097 175.776 174.600 0.131 0.000 1.207 726 S CA -0.861 57.419 58.200 0.134 0.000 1.002 726 S CB 1.596 64.842 63.200 0.076 0.000 0.998 726 S HN 0.244 nan 8.310 nan 0.000 0.542 727 V N 1.886 121.831 119.914 0.051 0.000 2.548 727 V HA -0.141 3.974 4.120 -0.009 0.000 0.249 727 V C 2.841 178.918 176.094 -0.028 0.000 1.055 727 V CA 2.019 64.328 62.300 0.014 0.000 1.065 727 V CB -1.168 30.663 31.823 0.013 0.000 0.681 727 V HN 0.978 nan 8.190 nan 0.000 0.462 728 R N 0.741 121.233 120.500 -0.014 0.000 2.148 728 R HA -0.091 4.243 4.340 -0.009 0.000 0.227 728 R C 2.168 178.435 176.300 -0.056 0.000 1.103 728 R CA 1.214 57.299 56.100 -0.024 0.000 0.983 728 R CB -0.474 29.824 30.300 -0.003 0.000 0.874 728 R HN 0.366 nan 8.270 nan 0.000 0.451 729 R N 0.698 121.147 120.500 -0.084 0.000 2.189 729 R HA 0.038 4.373 4.340 -0.009 0.000 0.223 729 R C 0.627 176.783 176.300 -0.240 0.000 1.092 729 R CA 0.958 56.985 56.100 -0.122 0.000 0.989 729 R CB 0.019 30.315 30.300 -0.006 0.000 0.876 729 R HN 0.123 nan 8.270 nan 0.000 0.457 730 S N -1.047 114.449 115.700 -0.341 0.000 2.482 730 S HA 0.397 4.862 4.470 -0.009 0.000 0.303 730 S C 0.920 175.459 174.600 -0.102 0.000 1.091 730 S CA -0.702 57.351 58.200 -0.246 0.000 1.057 730 S CB 1.893 64.899 63.200 -0.323 0.000 1.031 730 S HN 0.230 nan 8.310 nan 0.000 0.485 731 G N 3.941 112.703 108.800 -0.064 0.000 2.402 731 G HA2 -0.010 3.944 3.960 -0.009 0.000 0.216 731 G HA3 -0.010 3.944 3.960 -0.009 0.000 0.216 731 G C 0.645 175.511 174.900 -0.057 0.000 1.162 731 G CA 0.514 45.587 45.100 -0.045 0.000 0.777 731 G HN 0.653 nan 8.290 nan 0.000 0.539 735 R N 1.380 121.872 120.500 -0.014 0.000 2.083 735 R HA 0.009 4.344 4.340 -0.009 0.000 0.237 735 R C 0.856 177.144 176.300 -0.020 0.000 1.137 735 R CA 1.405 57.488 56.100 -0.029 0.000 0.951 735 R CB -0.778 29.488 30.300 -0.056 0.000 0.851 735 R HN 0.343 nan 8.270 nan 0.000 0.434 739 I N 2.157 122.702 120.570 -0.041 0.000 2.090 739 I HA -0.227 3.938 4.170 -0.009 0.000 0.236 739 I C 2.408 178.534 176.117 0.015 0.000 1.064 739 I CA 1.439 62.686 61.300 -0.089 0.000 1.324 739 I CB -0.261 37.611 38.000 -0.213 0.000 1.044 739 I HN 0.105 nan 8.210 nan 0.000 0.399 740 I N 0.703 121.321 120.570 0.080 0.000 2.229 740 I HA -0.399 3.766 4.170 -0.009 0.000 0.250 740 I C 2.597 178.799 176.117 0.141 0.000 1.096 740 I CA 1.793 63.199 61.300 0.176 0.000 1.358 740 I CB -0.591 37.566 38.000 0.260 0.000 1.047 740 I HN 0.411 nan 8.210 nan 0.000 0.422 741 E N 1.146 121.402 120.200 0.094 0.000 2.038 741 E HA -0.309 4.036 4.350 -0.009 0.000 0.195 741 E C 2.100 178.736 176.600 0.061 0.000 1.000 741 E CA 1.846 58.290 56.400 0.074 0.000 0.803 741 E CB -0.073 29.657 29.700 0.050 0.000 0.750 741 E HN 0.557 nan 8.360 nan 0.000 0.448 742 E N 0.070 120.298 120.200 0.048 0.000 2.007 742 E HA -0.226 4.119 4.350 -0.009 0.000 0.194 742 E C 2.063 178.697 176.600 0.056 0.000 0.999 742 E CA 1.192 57.620 56.400 0.046 0.000 0.811 742 E CB -0.329 29.394 29.700 0.039 0.000 0.762 742 E HN 0.315 nan 8.360 nan 0.000 0.450 743 A N 1.607 124.467 122.820 0.067 0.000 1.896 743 A HA -0.256 4.059 4.320 -0.009 0.000 0.220 743 A C 2.338 179.944 177.584 0.036 0.000 1.206 743 A CA 1.926 54.002 52.037 0.065 0.000 0.647 743 A CB -1.147 17.899 19.000 0.078 0.000 0.828 743 A HN 0.448 nan 8.150 nan 0.000 0.455 744 L N -0.526 120.719 121.223 0.036 0.000 2.129 744 L HA -0.193 4.142 4.340 -0.009 0.000 0.212 744 L C 0.903 177.789 176.870 0.027 0.000 1.087 744 L CA 1.312 56.165 54.840 0.021 0.000 0.757 744 L CB -0.691 41.411 42.059 0.071 0.000 0.896 744 L HN 0.330 nan 8.230 nan 0.000 0.434 745 D N 1.123 121.546 120.400 0.039 0.000 2.396 745 D HA -0.047 4.588 4.640 -0.009 0.000 0.255 745 D C 0.446 176.768 176.300 0.036 0.000 1.224 745 D CA 0.512 54.534 54.000 0.036 0.000 0.894 745 D CB -0.101 40.723 40.800 0.040 0.000 0.939 745 D HN 0.559 nan 8.370 nan 0.000 0.506 746 E N -1.896 118.325 120.200 0.034 0.000 2.931 746 E HA 0.107 4.452 4.350 -0.009 0.000 0.327 746 E C 0.470 177.087 176.600 0.029 0.000 1.078 746 E CA -0.598 55.829 56.400 0.045 0.000 0.974 746 E CB -0.859 28.906 29.700 0.107 0.000 1.338 746 E HN -0.012 nan 8.360 nan 0.000 0.395 747 G N 1.945 110.740 108.800 -0.009 0.000 2.374 747 G HA2 -0.293 3.662 3.960 -0.009 0.000 0.296 747 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.296 747 G C 0.089 174.968 174.900 -0.035 0.000 0.801 747 G CA 1.102 46.182 45.100 -0.034 0.000 0.926 747 G HN 0.484 nan 8.290 nan 0.000 0.488 748 D N -0.140 120.249 120.400 -0.019 0.000 2.360 748 D HA 0.271 4.906 4.640 -0.009 0.000 0.242 748 D C 0.746 177.000 176.300 -0.078 0.000 1.184 748 D CA 0.348 54.340 54.000 -0.012 0.000 0.930 748 D CB 0.566 41.374 40.800 0.014 0.000 1.161 748 D HN 0.076 nan 8.370 nan 0.000 0.447 749 K N 1.774 122.151 120.400 -0.038 0.000 2.449 749 K HA 0.394 4.708 4.320 -0.009 0.000 0.257 749 K C -0.328 176.356 176.600 0.140 0.000 0.989 749 K CA -0.457 55.834 56.287 0.008 0.000 0.916 749 K CB 1.196 33.623 32.500 -0.122 0.000 1.136 749 K HN 0.335 nan 8.250 nan 0.000 0.439 750 I N 1.254 121.853 120.570 0.048 0.000 2.428 750 I HA 0.444 4.608 4.170 -0.009 0.000 0.296 750 I C 0.139 176.294 176.117 0.064 0.000 0.985 750 I CA -0.947 60.393 61.300 0.067 0.000 1.260 750 I CB 1.662 39.679 38.000 0.029 0.000 1.389 750 I HN 0.440 nan 8.210 nan 0.000 0.484 751 A N 7.389 130.221 122.820 0.019 0.000 2.357 751 A HA 0.734 5.049 4.320 -0.009 0.000 0.295 751 A C -0.680 176.815 177.584 -0.148 0.000 1.121 751 A CA -0.456 51.481 52.037 -0.167 0.000 0.742 751 A CB 0.609 19.497 19.000 -0.186 0.000 1.181 751 A HN 0.670 nan 8.150 nan 0.000 0.454 752 I N 2.373 122.836 120.570 -0.180 0.000 2.336 752 I HA 0.399 4.563 4.170 -0.009 0.000 0.292 752 I C -0.843 175.152 176.117 -0.204 0.000 0.991 752 I CA -0.274 60.992 61.300 -0.057 0.000 1.227 752 I CB 1.088 39.102 38.000 0.023 0.000 1.366 752 I HN 0.546 nan 8.210 nan 0.000 0.466 753 F N 3.455 123.428 119.950 0.038 0.000 2.425 753 F HA 0.599 5.120 4.527 -0.009 0.000 0.331 753 F C 0.575 176.334 175.800 -0.070 0.000 1.085 753 F CA -0.340 57.545 58.000 -0.191 0.000 1.028 753 F CB 2.052 40.820 39.000 -0.386 0.000 1.177 753 F HN 0.309 nan 8.300 nan 0.000 0.487 754 T N 1.490 116.038 114.554 -0.010 0.000 3.097 754 T HA 0.138 4.483 4.350 -0.009 0.000 0.332 754 T C 0.085 174.799 174.700 0.024 0.000 1.269 754 T CA -0.643 61.523 62.100 0.109 0.000 1.076 754 T CB 1.417 70.330 68.868 0.074 0.000 1.209 754 T HN 0.792 nan 8.240 nan 0.000 0.474 755 Q N 2.867 122.653 119.800 -0.023 0.000 2.488 755 Q HA 0.166 4.500 4.340 -0.009 0.000 0.211 755 Q C -0.669 175.090 176.000 -0.402 0.000 0.967 755 Q CA 0.748 56.418 55.803 -0.222 0.000 0.926 755 Q CB -0.187 28.310 28.738 -0.403 0.000 0.992 755 Q HN 0.579 nan 8.270 nan 0.000 0.506 756 F N 0.156 120.185 119.950 0.132 0.000 2.449 756 F HA 0.283 4.805 4.527 -0.009 0.000 0.342 756 F C 0.954 176.796 175.800 0.069 0.000 1.127 756 F CA -1.220 56.833 58.000 0.089 0.000 0.975 756 F CB 1.737 40.776 39.000 0.065 0.000 1.146 756 F HN -0.298 nan 8.300 nan 0.000 0.444 757 V N 0.234 120.286 119.914 0.229 0.000 2.282 757 V HA -0.266 3.849 4.120 -0.009 0.000 0.249 757 V C 1.059 177.222 176.094 0.114 0.000 1.057 757 V CA 1.520 63.929 62.300 0.182 0.000 1.032 757 V CB -0.625 31.242 31.823 0.074 0.000 0.645 757 V HN 0.685 nan 8.190 nan 0.000 0.447 761 K N 0.508 120.481 120.400 -0.713 0.000 2.057 761 K HA 0.184 4.499 4.320 -0.009 0.000 0.206 761 K C 2.300 178.671 176.600 -0.381 0.000 1.050 761 K CA 1.253 57.234 56.287 -0.511 0.000 0.935 761 K CB -0.128 32.242 32.500 -0.216 0.000 0.715 761 K HN 0.345 nan 8.250 nan 0.000 0.439 762 I N 1.202 121.582 120.570 -0.317 0.000 2.179 762 I HA -0.301 3.864 4.170 -0.009 0.000 0.242 762 I C 2.353 178.315 176.117 -0.259 0.000 1.088 762 I CA 1.402 62.550 61.300 -0.253 0.000 1.357 762 I CB -0.390 37.470 38.000 -0.234 0.000 1.051 762 I HN 0.125 nan 8.210 nan 0.000 0.409 763 I N 0.364 120.725 120.570 -0.348 0.000 2.127 763 I HA -0.324 3.840 4.170 -0.009 0.000 0.241 763 I C 2.866 178.795 176.117 -0.313 0.000 1.075 763 I CA 1.269 62.367 61.300 -0.337 0.000 1.334 763 I CB -0.573 37.157 38.000 -0.451 0.000 1.040 763 I HN 0.270 nan 8.210 nan 0.000 0.405 764 R N 1.512 121.770 120.500 -0.403 0.000 2.083 764 R HA -0.214 4.121 4.340 -0.009 0.000 0.237 764 R C 1.937 178.097 176.300 -0.234 0.000 1.137 764 R CA 2.133 58.038 56.100 -0.325 0.000 0.951 764 R CB -0.650 29.434 30.300 -0.359 0.000 0.851 764 R HN 0.373 nan 8.270 nan 0.000 0.434 765 N N 1.062 119.633 118.700 -0.214 0.000 2.018 765 N HA -0.172 4.563 4.740 -0.009 0.000 0.196 765 N C 2.030 177.462 175.510 -0.130 0.000 1.043 765 N CA 1.889 54.850 53.050 -0.149 0.000 0.856 765 N CB -0.508 37.898 38.487 -0.136 0.000 1.042 765 N HN 0.303 nan 8.380 nan 0.000 0.423 766 I N 0.876 121.369 120.570 -0.128 0.000 2.127 766 I HA -0.265 3.899 4.170 -0.009 0.000 0.241 766 I C 2.064 178.106 176.117 -0.124 0.000 1.075 766 I CA 1.031 62.275 61.300 -0.094 0.000 1.334 766 I CB -0.340 37.627 38.000 -0.056 0.000 1.040 766 I HN 0.062 nan 8.210 nan 0.000 0.405 767 I N 0.525 120.982 120.570 -0.187 0.000 2.099 767 I HA -0.322 3.843 4.170 -0.009 0.000 0.239 767 I C 2.599 178.560 176.117 -0.259 0.000 1.066 767 I CA 1.639 62.770 61.300 -0.283 0.000 1.324 767 I CB -0.540 37.175 38.000 -0.476 0.000 1.037 767 I HN 0.243 nan 8.210 nan 0.000 0.401 768 E N 0.714 120.780 120.200 -0.224 0.000 2.065 768 E HA -0.341 4.004 4.350 -0.009 0.000 0.201 768 E C 2.203 178.744 176.600 -0.099 0.000 1.016 768 E CA 1.859 58.171 56.400 -0.148 0.000 0.818 768 E CB -0.181 29.456 29.700 -0.105 0.000 0.749 768 E HN 0.368 nan 8.360 nan 0.000 0.453 769 K N 0.569 120.918 120.400 -0.086 0.000 1.991 769 K HA -0.202 4.112 4.320 -0.009 0.000 0.212 769 K C 2.114 178.684 176.600 -0.049 0.000 1.049 769 K CA 1.465 57.718 56.287 -0.057 0.000 0.932 769 K CB 0.086 32.556 32.500 -0.048 0.000 0.717 769 K HN -0.038 nan 8.250 nan 0.000 0.441 770 E N 0.682 120.847 120.200 -0.057 0.000 2.085 770 E HA -0.178 4.167 4.350 -0.009 0.000 0.194 770 E C 2.007 178.588 176.600 -0.032 0.000 0.994 770 E CA 1.240 57.615 56.400 -0.040 0.000 0.801 770 E CB -0.098 29.578 29.700 -0.040 0.000 0.743 770 E HN 0.413 nan 8.360 nan 0.000 0.453 771 L N 0.019 121.210 121.223 -0.054 0.000 2.567 771 L HA 0.152 4.487 4.340 -0.009 0.000 0.225 771 L C 0.665 177.533 176.870 -0.004 0.000 1.119 771 L CA -0.106 54.723 54.840 -0.019 0.000 0.871 771 L CB -0.417 41.623 42.059 -0.030 0.000 1.036 771 L HN 0.154 nan 8.230 nan 0.000 0.459 772 N N 0.715 119.401 118.700 -0.024 0.000 2.714 772 N HA -0.195 4.539 4.740 -0.009 0.000 0.253 772 N C 0.021 175.538 175.510 0.012 0.000 1.024 772 N CA 0.514 53.559 53.050 -0.008 0.000 0.726 772 N CB -0.176 38.313 38.487 0.004 0.000 0.908 772 N HN 0.360 nan 8.380 nan 0.000 0.542 773 T N -0.620 113.937 114.554 0.005 0.000 2.888 773 T HA 0.324 4.669 4.350 -0.009 0.000 0.288 773 T C -0.990 173.732 174.700 0.036 0.000 1.063 773 T CA -0.636 61.495 62.100 0.053 0.000 1.010 773 T CB 1.825 70.773 68.868 0.134 0.000 1.214 773 T HN 0.292 nan 8.240 nan 0.000 0.533 774 E N 1.051 121.301 120.200 0.084 0.000 2.227 774 E HA 0.549 4.894 4.350 -0.009 0.000 0.282 774 E C -1.450 175.214 176.600 0.105 0.000 1.015 774 E CA -0.623 55.821 56.400 0.074 0.000 0.823 774 E CB 0.990 30.739 29.700 0.082 0.000 1.081 774 E HN 0.367 nan 8.360 nan 0.000 0.396 775 V N 7.658 127.604 119.914 0.054 0.000 2.380 775 V HA 0.278 4.393 4.120 -0.009 0.000 0.272 775 V C -2.164 173.967 176.094 0.063 0.000 1.011 775 V CA -1.474 60.860 62.300 0.056 0.000 0.826 775 V CB 1.035 32.814 31.823 -0.072 0.000 1.040 775 V HN 0.707 nan 8.190 nan 0.000 0.441 776 P HA 0.190 nan 4.420 nan 0.000 0.269 776 P C -0.885 176.502 177.300 0.146 0.000 1.209 776 P CA 0.004 63.163 63.100 0.099 0.000 0.776 776 P CB 1.053 32.799 31.700 0.076 0.000 0.876 777 F N 2.842 122.783 119.950 -0.016 0.000 2.539 777 F HA 0.551 5.073 4.527 -0.009 0.000 0.318 777 F C -1.509 174.330 175.800 0.066 0.000 1.135 777 F CA -1.325 56.672 58.000 -0.004 0.000 0.915 777 F CB 1.541 40.548 39.000 0.012 0.000 1.176 777 F HN 0.127 nan 8.300 nan 0.000 0.440 778 L N 7.875 129.023 121.223 -0.124 0.000 2.325 778 L HA 0.539 4.874 4.340 -0.009 0.000 0.281 778 L C -1.563 175.083 176.870 -0.375 0.000 1.004 778 L CA -0.644 54.008 54.840 -0.312 0.000 0.823 778 L CB 1.325 43.285 42.059 -0.164 0.000 1.236 778 L HN 0.753 nan 8.230 nan 0.000 0.415 779 Y N 1.812 121.765 120.300 -0.578 0.000 2.677 779 Y HA 0.692 5.236 4.550 -0.009 0.000 0.334 779 Y C 0.833 176.559 175.900 -0.289 0.000 1.154 779 Y CA -0.782 57.078 58.100 -0.400 0.000 1.070 779 Y CB 0.539 38.704 38.460 -0.491 0.000 1.294 779 Y HN 0.440 nan 8.280 nan 0.000 0.475 780 G N 0.505 109.217 108.800 -0.147 0.000 2.721 780 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.218 780 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.218 780 G C 1.080 175.772 174.900 -0.347 0.000 1.265 780 G CA 1.571 46.517 45.100 -0.257 0.000 0.796 780 G HN 0.858 nan 8.290 nan 0.000 0.620 781 E N 0.038 120.131 120.200 -0.179 0.000 2.200 781 E HA -0.165 4.179 4.350 -0.009 0.000 0.211 781 E C 1.039 177.455 176.600 -0.307 0.000 1.048 781 E CA 0.268 56.572 56.400 -0.159 0.000 0.851 781 E CB -0.332 29.402 29.700 0.057 0.000 0.747 781 E HN 0.334 nan 8.360 nan 0.000 0.462 782 L N 1.871 122.735 121.223 -0.598 0.000 2.573 782 L HA -0.088 4.247 4.340 -0.009 0.000 0.290 782 L C 0.852 177.532 176.870 -0.316 0.000 1.247 782 L CA -0.150 54.399 54.840 -0.485 0.000 0.876 782 L CB 0.044 41.711 42.059 -0.653 0.000 1.123 782 L HN 0.142 nan 8.230 nan 0.000 0.505 783 S N 3.133 118.703 115.700 -0.217 0.000 2.572 783 S HA 0.091 4.555 4.470 -0.009 0.000 0.279 783 S C 1.075 175.577 174.600 -0.165 0.000 1.341 783 S CA -0.794 57.311 58.200 -0.159 0.000 1.043 783 S CB 1.172 64.308 63.200 -0.108 0.000 0.887 783 S HN 0.566 nan 8.310 nan 0.000 0.516 784 K N 2.894 123.209 120.400 -0.141 0.000 2.173 784 K HA -0.185 4.130 4.320 -0.009 0.000 0.207 784 K C 1.775 178.320 176.600 -0.092 0.000 1.046 784 K CA 1.653 57.867 56.287 -0.121 0.000 0.929 784 K CB -0.497 31.953 32.500 -0.084 0.000 0.720 784 K HN 0.764 nan 8.250 nan 0.000 0.453 785 K N 1.414 121.766 120.400 -0.079 0.000 2.155 785 K HA -0.104 4.210 4.320 -0.009 0.000 0.203 785 K C 1.798 178.358 176.600 -0.067 0.000 1.052 785 K CA 0.986 57.237 56.287 -0.059 0.000 0.948 785 K CB 0.196 32.667 32.500 -0.048 0.000 0.728 785 K HN 0.215 nan 8.250 nan 0.000 0.448 786 E N 0.167 120.310 120.200 -0.095 0.000 2.028 786 E HA -0.152 4.193 4.350 -0.009 0.000 0.190 786 E C 2.106 178.638 176.600 -0.113 0.000 0.984 786 E CA 0.890 57.227 56.400 -0.105 0.000 0.800 786 E CB 0.032 29.644 29.700 -0.145 0.000 0.758 786 E HN 0.212 nan 8.360 nan 0.000 0.448 787 R N 1.181 121.591 120.500 -0.150 0.000 2.148 787 R HA -0.187 4.148 4.340 -0.009 0.000 0.230 787 R C 2.042 178.301 176.300 -0.067 0.000 1.120 787 R CA 1.943 57.959 56.100 -0.139 0.000 0.902 787 R CB -0.491 29.716 30.300 -0.154 0.000 0.839 787 R HN 0.184 nan 8.270 nan 0.000 0.431 788 D N 0.350 120.721 120.400 -0.049 0.000 2.315 788 D HA -0.148 4.487 4.640 -0.009 0.000 0.211 788 D C 1.111 177.409 176.300 -0.004 0.000 0.977 788 D CA 1.160 55.151 54.000 -0.015 0.000 0.894 788 D CB -0.216 40.575 40.800 -0.015 0.000 0.910 788 D HN 0.278 nan 8.370 nan 0.000 0.490 789 D N 0.032 120.422 120.400 -0.017 0.000 2.162 789 D HA 0.009 4.644 4.640 -0.009 0.000 0.203 789 D C 2.292 178.601 176.300 0.016 0.000 0.967 789 D CA 0.189 54.187 54.000 -0.003 0.000 0.840 789 D CB -0.046 40.745 40.800 -0.015 0.000 0.972 789 D HN 0.262 nan 8.370 nan 0.000 0.482 790 I N 0.874 121.448 120.570 0.007 0.000 2.163 790 I HA -0.187 3.978 4.170 -0.009 0.000 0.240 790 I C 2.162 178.328 176.117 0.083 0.000 1.081 790 I CA 0.751 62.070 61.300 0.031 0.000 1.353 790 I CB -0.162 37.834 38.000 -0.007 0.000 1.054 790 I HN -0.056 nan 8.210 nan 0.000 0.407 791 I N -0.239 120.378 120.570 0.077 0.000 2.530 791 I HA -0.284 3.881 4.170 -0.009 0.000 0.257 791 I C 2.588 178.794 176.117 0.148 0.000 1.179 791 I CA 1.130 62.516 61.300 0.143 0.000 1.440 791 I CB -0.561 37.505 38.000 0.111 0.000 1.087 791 I HN 0.211 nan 8.210 nan 0.000 0.440 792 S N 0.775 116.530 115.700 0.091 0.000 2.395 792 S HA -0.129 4.336 4.470 -0.009 0.000 0.225 792 S C 2.078 176.723 174.600 0.074 0.000 1.027 792 S CA 0.987 59.227 58.200 0.065 0.000 0.965 792 S CB -0.013 63.210 63.200 0.038 0.000 0.812 792 S HN 0.376 nan 8.310 nan 0.000 0.482 793 K N -0.242 120.216 120.400 0.097 0.000 2.148 793 K HA -0.026 4.289 4.320 -0.009 0.000 0.204 793 K C 1.870 178.566 176.600 0.161 0.000 1.050 793 K CA 1.145 57.495 56.287 0.104 0.000 0.942 793 K CB -0.314 32.247 32.500 0.102 0.000 0.724 793 K HN 0.508 nan 8.250 nan 0.000 0.446 794 F N 1.867 121.830 119.950 0.022 0.000 2.075 794 F HA -0.265 4.257 4.527 -0.009 0.000 0.297 794 F C 2.457 178.264 175.800 0.012 0.000 1.113 794 F CA 1.791 59.804 58.000 0.021 0.000 1.218 794 F CB 0.064 39.078 39.000 0.023 0.000 0.984 794 F HN 0.139 nan 8.300 nan 0.000 0.472 795 Q N -0.773 118.937 119.800 -0.150 0.000 2.354 795 Q HA -0.045 4.290 4.340 -0.009 0.000 0.203 795 Q C 1.155 177.068 176.000 -0.145 0.000 0.933 795 Q CA 1.039 56.683 55.803 -0.265 0.000 0.901 795 Q CB -0.234 28.423 28.738 -0.134 0.000 1.007 795 Q HN 0.350 nan 8.270 nan 0.000 0.495 796 N N 0.695 119.358 118.700 -0.062 0.000 2.432 796 N HA -0.011 4.724 4.740 -0.009 0.000 0.174 796 N C -0.125 175.368 175.510 -0.028 0.000 1.037 796 N CA 0.198 53.224 53.050 -0.039 0.000 0.892 796 N CB 0.119 38.598 38.487 -0.013 0.000 1.049 796 N HN 0.209 nan 8.380 nan 0.000 0.442 797 N N 2.544 121.239 118.700 -0.009 0.000 2.408 797 N HA 0.132 4.867 4.740 -0.009 0.000 0.257 797 N C -1.894 173.609 175.510 -0.012 0.000 1.064 797 N CA -1.588 51.464 53.050 0.004 0.000 0.952 797 N CB 1.783 40.291 38.487 0.036 0.000 1.093 797 N HN -0.108 nan 8.380 nan 0.000 0.490 798 P HA -0.101 nan 4.420 nan 0.000 0.216 798 P C 0.948 178.240 177.300 -0.012 0.000 1.150 798 P CA 1.308 64.390 63.100 -0.030 0.000 0.843 798 P CB 0.359 32.045 31.700 -0.024 0.000 0.787 799 S N -1.104 114.605 115.700 0.014 0.000 2.387 799 S HA -0.036 4.429 4.470 -0.009 0.000 0.226 799 S C 0.962 175.606 174.600 0.074 0.000 1.026 799 S CA 0.493 58.717 58.200 0.039 0.000 0.972 799 S CB -0.737 62.490 63.200 0.045 0.000 0.814 799 S HN -0.059 nan 8.310 nan 0.000 0.477 800 V N 3.807 123.774 119.914 0.088 0.000 2.393 800 V HA 0.056 4.171 4.120 -0.009 0.000 0.257 800 V C 1.006 177.196 176.094 0.159 0.000 1.040 800 V CA 0.436 62.832 62.300 0.161 0.000 1.097 800 V CB 0.106 32.040 31.823 0.185 0.000 1.101 800 V HN 0.261 nan 8.190 nan 0.000 0.479 801 K N 3.595 124.077 120.400 0.136 0.000 2.367 801 K HA 0.282 4.597 4.320 -0.009 0.000 0.194 801 K C -0.114 176.303 176.600 -0.305 0.000 1.027 801 K CA 0.427 56.639 56.287 -0.125 0.000 1.075 801 K CB 0.351 32.649 32.500 -0.337 0.000 0.845 801 K HN 0.515 nan 8.250 nan 0.000 0.529 802 F N -0.321 119.757 119.950 0.214 0.000 2.679 802 F HA 0.567 5.089 4.527 -0.009 0.000 0.341 802 F C -0.066 175.657 175.800 -0.129 0.000 1.095 802 F CA -1.338 56.711 58.000 0.081 0.000 1.004 802 F CB 1.356 40.361 39.000 0.008 0.000 1.388 802 F HN -0.346 nan 8.300 nan 0.000 0.505 803 I N 1.198 121.710 120.570 -0.096 0.000 2.739 803 I HA 0.311 4.476 4.170 -0.009 0.000 0.287 803 I C -2.028 173.936 176.117 -0.254 0.000 1.558 803 I CA -0.344 60.748 61.300 -0.347 0.000 1.050 803 I CB 1.797 39.159 38.000 -1.062 0.000 1.432 803 I HN 0.300 nan 8.210 nan 0.000 0.432 804 V N 7.399 127.237 119.914 -0.127 0.000 2.495 804 V HA 0.596 4.711 4.120 -0.009 0.000 0.298 804 V C -0.633 175.498 176.094 0.060 0.000 1.031 804 V CA -0.506 61.736 62.300 -0.098 0.000 0.871 804 V CB 2.045 33.766 31.823 -0.171 0.000 0.988 804 V HN 0.460 nan 8.190 nan 0.000 0.432 805 L N 3.472 124.609 121.223 -0.142 0.000 2.386 805 L HA 0.667 5.001 4.340 -0.009 0.000 0.271 805 L C -0.038 176.838 176.870 0.010 0.000 0.993 805 L CA -0.128 54.641 54.840 -0.118 0.000 0.819 805 L CB 2.185 43.944 42.059 -0.501 0.000 1.294 805 L HN 0.576 nan 8.230 nan 0.000 0.414 806 S N 2.920 118.718 115.700 0.163 0.000 2.395 806 S HA 0.785 5.250 4.470 -0.009 0.000 0.207 806 S C -0.851 173.843 174.600 0.158 0.000 1.454 806 S CA -0.419 57.884 58.200 0.171 0.000 1.211 806 S CB 0.274 63.681 63.200 0.347 0.000 1.093 806 S HN 0.589 nan 8.310 nan 0.000 0.472 807 V N 1.564 121.560 119.914 0.137 0.000 3.188 807 V HA 0.863 4.978 4.120 -0.009 0.000 0.305 807 V C -2.057 174.232 176.094 0.325 0.000 1.232 807 V CA -1.440 61.044 62.300 0.307 0.000 1.043 807 V CB 2.030 34.129 31.823 0.460 0.000 1.068 807 V HN 0.496 nan 8.190 nan 0.000 0.439 808 K N 2.085 122.718 120.400 0.389 0.000 2.244 808 K HA 0.945 5.260 4.320 -0.009 0.000 0.260 808 K C 0.013 176.749 176.600 0.228 0.000 0.951 808 K CA 0.113 56.622 56.287 0.369 0.000 0.826 808 K CB 1.447 34.078 32.500 0.218 0.000 1.108 808 K HN 1.269 nan 8.250 nan 0.000 0.433 812 F N -0.382 119.540 119.950 -0.046 0.000 2.824 812 F HA 0.794 5.316 4.527 -0.009 0.000 0.330 812 F C 0.620 176.352 175.800 -0.114 0.000 1.175 812 F CA -1.407 56.565 58.000 -0.048 0.000 0.974 812 F CB 1.074 40.073 39.000 -0.001 0.000 1.430 812 F HN 0.086 nan 8.300 nan 0.000 0.507 813 G N 2.113 111.005 108.800 0.153 0.000 3.005 813 G HA2 0.568 4.523 3.960 -0.009 0.000 0.342 813 G HA3 0.568 4.523 3.960 -0.009 0.000 0.342 813 G C -1.061 173.870 174.900 0.052 0.000 1.101 813 G CA -0.166 44.958 45.100 0.041 0.000 1.225 813 G HN 0.233 nan 8.290 nan 0.000 0.462 814 I N 1.649 122.238 120.570 0.032 0.000 2.377 814 I HA 0.258 4.423 4.170 -0.009 0.000 0.293 814 I C -0.442 175.777 176.117 0.171 0.000 0.987 814 I CA -1.287 60.110 61.300 0.162 0.000 1.185 814 I CB 1.703 39.949 38.000 0.410 0.000 1.341 814 I HN 0.354 nan 8.210 nan 0.000 0.455 815 N N 6.595 125.396 118.700 0.169 0.000 2.699 815 N HA 0.345 5.080 4.740 -0.009 0.000 0.232 815 N C -0.153 175.490 175.510 0.221 0.000 1.027 815 N CA -0.197 52.951 53.050 0.164 0.000 0.920 815 N CB 0.413 38.968 38.487 0.112 0.000 1.148 815 N HN 0.556 nan 8.380 nan 0.000 0.509 816 L N 2.132 123.517 121.223 0.270 0.000 2.791 816 L HA 0.145 4.480 4.340 -0.009 0.000 0.239 816 L C 1.547 178.559 176.870 0.236 0.000 1.203 816 L CA -0.052 54.973 54.840 0.308 0.000 1.002 816 L CB -0.336 41.930 42.059 0.345 0.000 1.295 816 L HN 0.564 nan 8.230 nan 0.000 0.504 817 T N -4.617 110.033 114.554 0.159 0.000 2.918 817 T HA -0.188 4.157 4.350 -0.009 0.000 0.271 817 T C 1.806 176.538 174.700 0.052 0.000 1.104 817 T CA 1.471 63.630 62.100 0.097 0.000 1.114 817 T CB -0.172 68.735 68.868 0.065 0.000 0.855 817 T HN 0.218 nan 8.240 nan 0.000 0.518 818 S N 0.868 116.581 115.700 0.020 0.000 2.528 818 S HA 0.495 4.960 4.470 -0.009 0.000 0.219 818 S C 1.165 175.713 174.600 -0.087 0.000 0.985 818 S CA 0.032 58.162 58.200 -0.117 0.000 0.914 818 S CB -0.221 62.759 63.200 -0.366 0.000 0.776 818 S HN 0.817 nan 8.310 nan 0.000 0.526 819 A N 2.190 125.071 122.820 0.102 0.000 2.404 819 A HA 0.365 4.680 4.320 -0.009 0.000 0.273 819 A C 0.616 178.256 177.584 0.094 0.000 1.144 819 A CA -0.592 51.555 52.037 0.183 0.000 0.806 819 A CB 0.069 19.250 19.000 0.303 0.000 1.080 819 A HN 0.501 nan 8.150 nan 0.000 0.509 820 N N 1.218 119.955 118.700 0.061 0.000 2.368 820 N HA 0.154 4.889 4.740 -0.009 0.000 0.178 820 N C 0.407 175.923 175.510 0.010 0.000 1.076 820 N CA 0.099 53.163 53.050 0.024 0.000 0.889 820 N CB 0.208 38.707 38.487 0.020 0.000 1.040 820 N HN 0.588 nan 8.380 nan 0.000 0.463 821 R N 0.557 121.082 120.500 0.040 0.000 2.494 821 R HA 0.652 4.987 4.340 -0.009 0.000 0.305 821 R C -1.819 174.514 176.300 0.056 0.000 0.959 821 R CA -0.643 55.476 56.100 0.033 0.000 0.864 821 R CB 1.371 31.717 30.300 0.078 0.000 1.159 821 R HN -0.113 nan 8.270 nan 0.000 0.446 822 V N 5.980 125.900 119.914 0.011 0.000 2.709 822 V HA 0.540 4.655 4.120 -0.009 0.000 0.308 822 V C -0.569 175.527 176.094 0.003 0.000 1.062 822 V CA -0.705 61.608 62.300 0.020 0.000 0.901 822 V CB 2.127 33.949 31.823 -0.003 0.000 1.003 822 V HN 0.691 nan 8.190 nan 0.000 0.425 823 I N 3.865 124.476 120.570 0.068 0.000 2.436 823 I HA 0.457 4.622 4.170 -0.009 0.000 0.289 823 I C -0.995 175.267 176.117 0.242 0.000 1.010 823 I CA -0.688 60.697 61.300 0.142 0.000 1.098 823 I CB 1.786 39.928 38.000 0.236 0.000 1.266 823 I HN 0.568 nan 8.210 nan 0.000 0.434 824 H N 6.315 125.642 119.070 0.429 0.000 2.724 824 H HA 0.182 4.733 4.556 -0.008 0.000 0.278 824 H C 0.448 176.057 175.328 0.468 0.000 1.159 824 H CA -0.550 55.848 56.048 0.584 0.000 1.254 824 H CB 0.975 31.122 29.762 0.642 0.000 1.412 824 H HN 0.590 nan 8.280 nan 0.000 0.488 825 F N 2.365 122.573 119.950 0.431 0.000 2.069 825 F HA -0.231 4.291 4.527 -0.009 0.000 0.298 825 F C 0.607 176.584 175.800 0.295 0.000 1.113 825 F CA 1.544 59.718 58.000 0.289 0.000 1.214 825 F CB 0.442 39.578 39.000 0.226 0.000 0.978 825 F HN 0.587 nan 8.300 nan 0.000 0.474 826 D N -2.301 118.413 120.400 0.524 0.000 2.553 826 D HA 0.252 4.886 4.640 -0.009 0.000 0.249 826 D C -0.636 175.824 176.300 0.267 0.000 1.062 826 D CA -0.888 53.313 54.000 0.335 0.000 1.085 826 D CB 0.584 41.594 40.800 0.350 0.000 1.350 826 D HN -0.095 nan 8.370 nan 0.000 0.575 827 R N 1.014 121.490 120.500 -0.039 0.000 3.266 827 R HA 0.112 4.446 4.340 -0.009 0.000 0.224 827 R C 0.077 176.006 176.300 -0.618 0.000 1.525 827 R CA -0.644 55.092 56.100 -0.608 0.000 1.364 827 R CB -0.132 29.768 30.300 -0.667 0.000 1.276 827 R HN 0.731 nan 8.270 nan 0.000 0.660 828 W N 3.545 124.612 121.300 -0.388 0.000 3.256 828 W HA 0.041 4.696 4.660 -0.009 0.000 0.269 828 W C -0.565 175.838 176.519 -0.194 0.000 1.310 828 W CA -0.909 56.298 57.345 -0.230 0.000 1.673 828 W CB -0.543 28.899 29.460 -0.030 0.000 1.115 828 W HN 0.278 nan 8.180 nan 0.000 0.686 829 W N 2.945 123.609 121.300 -1.060 0.000 2.417 829 W HA 0.449 5.103 4.660 -0.009 0.000 0.317 829 W C 0.117 176.363 176.519 -0.454 0.000 1.121 829 W CA -2.162 54.581 57.345 -1.005 0.000 1.208 829 W CB -0.055 28.605 29.460 -1.333 0.000 1.253 829 W HN -0.252 nan 8.180 nan 0.000 0.533 830 N N 4.975 123.569 118.700 -0.177 0.000 2.429 830 N HA 0.066 4.801 4.740 -0.009 0.000 0.271 830 N C -1.711 173.807 175.510 0.014 0.000 1.272 830 N CA -0.585 52.408 53.050 -0.095 0.000 0.921 830 N CB 0.250 38.717 38.487 -0.034 0.000 1.128 830 N HN 0.337 nan 8.380 nan 0.000 0.481 836 Q N 0.849 120.587 119.800 -0.105 0.000 2.439 836 Q HA 0.063 4.398 4.340 -0.009 0.000 0.211 836 Q C 1.766 177.752 176.000 -0.024 0.000 0.978 836 Q CA 1.352 57.119 55.803 -0.059 0.000 0.897 836 Q CB 0.084 28.796 28.738 -0.043 0.000 0.956 836 Q HN 0.295 nan 8.270 nan 0.000 0.483 837 A N -0.468 122.334 122.820 -0.029 0.000 2.178 837 A HA 0.001 4.316 4.320 -0.009 0.000 0.211 837 A C 1.785 179.378 177.584 0.015 0.000 1.157 837 A CA 0.783 52.816 52.037 -0.007 0.000 0.780 837 A CB 0.155 19.146 19.000 -0.014 0.000 0.828 837 A HN 0.196 nan 8.150 nan 0.000 0.476 838 T N -0.553 114.004 114.554 0.005 0.000 3.021 838 T HA -0.019 4.326 4.350 -0.009 0.000 0.245 838 T C 1.297 176.126 174.700 0.214 0.000 1.028 838 T CA 0.887 63.029 62.100 0.071 0.000 1.139 838 T CB -0.179 68.633 68.868 -0.092 0.000 0.884 838 T HN 0.320 nan 8.240 nan 0.000 0.457 839 D N 1.557 122.013 120.400 0.093 0.000 2.144 839 D HA -0.003 4.632 4.640 -0.009 0.000 0.199 839 D C 2.248 178.685 176.300 0.229 0.000 0.984 839 D CA 0.848 54.944 54.000 0.159 0.000 0.834 839 D CB -0.110 40.719 40.800 0.047 0.000 0.955 839 D HN 0.259 nan 8.370 nan 0.000 0.465 840 R N 0.124 120.705 120.500 0.134 0.000 2.189 840 R HA -0.021 4.314 4.340 -0.009 0.000 0.218 840 R C 2.249 178.596 176.300 0.078 0.000 1.074 840 R CA 0.233 56.390 56.100 0.096 0.000 0.991 840 R CB -0.002 30.326 30.300 0.045 0.000 0.883 840 R HN 0.078 nan 8.270 nan 0.000 0.457 841 V N 0.192 120.148 119.914 0.070 0.000 2.407 841 V HA -0.200 3.915 4.120 -0.009 0.000 0.248 841 V C 0.735 176.655 176.094 -0.290 0.000 1.055 841 V CA 1.453 63.670 62.300 -0.138 0.000 1.049 841 V CB -0.463 31.210 31.823 -0.250 0.000 0.662 841 V HN 0.120 nan 8.190 nan 0.000 0.455 842 Y N -0.853 119.535 120.300 0.147 0.000 2.545 842 Y HA 0.576 5.121 4.550 -0.009 0.000 0.324 842 Y C 0.964 176.948 175.900 0.140 0.000 1.220 842 Y CA -1.292 56.920 58.100 0.188 0.000 1.290 842 Y CB 0.554 39.187 38.460 0.289 0.000 1.355 842 Y HN -0.185 nan 8.280 nan 0.000 0.516 843 R N 1.166 121.825 120.500 0.265 0.000 3.760 843 R HA 0.328 4.663 4.340 -0.009 0.000 0.310 843 R C 0.657 177.059 176.300 0.169 0.000 1.414 843 R CA -0.003 56.199 56.100 0.170 0.000 1.410 843 R CB -0.345 30.026 30.300 0.119 0.000 1.459 843 R HN 0.743 nan 8.270 nan 0.000 0.663 844 I N -0.013 120.677 120.570 0.200 0.000 2.069 844 I HA -0.291 3.874 4.170 -0.009 0.000 0.237 844 I C 2.432 178.605 176.117 0.094 0.000 1.053 844 I CA 1.963 63.360 61.300 0.161 0.000 1.311 844 I CB -0.377 37.721 38.000 0.165 0.000 1.030 844 I HN 0.525 nan 8.210 nan 0.000 0.398 845 G N -0.889 107.950 108.800 0.065 0.000 2.484 845 G HA2 -0.339 3.616 3.960 -0.009 0.000 0.215 845 G HA3 -0.339 3.616 3.960 -0.009 0.000 0.215 845 G C 1.232 176.153 174.900 0.035 0.000 1.219 845 G CA 1.163 46.284 45.100 0.034 0.000 0.791 845 G HN 0.417 nan 8.290 nan 0.000 0.550 846 Q N -1.131 118.694 119.800 0.042 0.000 2.726 846 Q HA -0.362 3.973 4.340 -0.009 0.000 0.255 846 Q C 2.088 178.105 176.000 0.028 0.000 1.486 846 Q CA 3.640 59.466 55.803 0.038 0.000 1.024 846 Q CB -1.254 27.518 28.738 0.056 0.000 0.876 846 Q HN 0.465 nan 8.270 nan 0.000 0.624 847 T N -0.064 114.509 114.554 0.030 0.000 2.985 847 T HA 0.286 4.631 4.350 -0.009 0.000 0.254 847 T C -0.699 174.010 174.700 0.015 0.000 1.021 847 T CA 0.461 62.574 62.100 0.021 0.000 0.957 847 T CB 0.203 69.084 68.868 0.023 0.000 1.047 847 T HN 0.494 nan 8.240 nan 0.000 0.511 848 R N 0.749 121.256 120.500 0.011 0.000 2.634 848 R HA 0.401 4.736 4.340 -0.009 0.000 0.263 848 R C -1.582 174.703 176.300 -0.025 0.000 1.060 848 R CA -0.925 55.174 56.100 -0.002 0.000 0.898 848 R CB 0.237 30.547 30.300 0.016 0.000 1.253 848 R HN -0.055 nan 8.270 nan 0.000 0.461 849 N N 0.434 119.096 118.700 -0.064 0.000 2.293 849 N HA 0.178 4.912 4.740 -0.009 0.000 0.253 849 N C -0.853 174.607 175.510 -0.083 0.000 1.248 849 N CA 0.247 53.244 53.050 -0.088 0.000 0.845 849 N CB 0.644 39.043 38.487 -0.147 0.000 1.073 849 N HN 0.190 nan 8.380 nan 0.000 0.464 850 V N 3.159 123.031 119.914 -0.069 0.000 2.760 850 V HA 0.394 4.509 4.120 -0.009 0.000 0.309 850 V C -0.223 175.812 176.094 -0.097 0.000 1.077 850 V CA -0.673 61.589 62.300 -0.063 0.000 0.910 850 V CB 1.896 33.705 31.823 -0.022 0.000 1.008 850 V HN 0.497 nan 8.190 nan 0.000 0.424 851 I N 4.137 124.628 120.570 -0.132 0.000 2.336 851 I HA 0.447 4.612 4.170 -0.009 0.000 0.292 851 I C -0.591 175.334 176.117 -0.319 0.000 0.991 851 I CA -0.715 60.450 61.300 -0.225 0.000 1.227 851 I CB 1.889 39.735 38.000 -0.255 0.000 1.366 851 I HN 0.251 nan 8.210 nan 0.000 0.466 852 V N 6.286 126.012 119.914 -0.313 0.000 2.313 852 V HA 0.263 4.378 4.120 -0.009 0.000 0.278 852 V C -0.128 175.790 176.094 -0.293 0.000 1.017 852 V CA -0.679 61.454 62.300 -0.278 0.000 0.823 852 V CB 0.645 32.373 31.823 -0.158 0.000 1.010 852 V HN 0.541 nan 8.190 nan 0.000 0.443 853 H N 4.290 123.336 119.070 -0.039 0.000 2.620 853 H HA 0.382 4.933 4.556 -0.009 0.000 0.313 853 H C -0.109 175.232 175.328 0.022 0.000 1.075 853 H CA -0.275 55.765 56.048 -0.014 0.000 1.397 853 H CB 1.522 31.284 29.762 -0.001 0.000 1.446 853 H HN 0.465 nan 8.280 nan 0.000 0.493 854 K N 4.729 125.215 120.400 0.142 0.000 2.367 854 K HA 0.292 4.607 4.320 -0.009 0.000 0.263 854 K C -0.576 176.066 176.600 0.071 0.000 1.000 854 K CA -0.623 55.772 56.287 0.179 0.000 0.891 854 K CB 0.655 33.261 32.500 0.176 0.000 1.117 854 K HN 0.471 nan 8.250 nan 0.000 0.443 855 L N 6.789 128.057 121.223 0.075 0.000 2.360 855 L HA 0.354 4.689 4.340 -0.009 0.000 0.276 855 L C 0.084 176.921 176.870 -0.055 0.000 1.121 855 L CA -0.334 54.473 54.840 -0.055 0.000 0.845 855 L CB 0.220 42.195 42.059 -0.139 0.000 1.143 855 L HN 0.498 nan 8.230 nan 0.000 0.452 856 I N -0.158 120.341 120.570 -0.119 0.000 2.534 856 I HA 0.357 4.522 4.170 -0.009 0.000 0.288 856 I C -0.343 175.781 176.117 0.012 0.000 1.077 856 I CA -0.612 60.664 61.300 -0.039 0.000 1.051 856 I CB 1.865 39.857 38.000 -0.013 0.000 1.234 856 I HN 0.338 nan 8.210 nan 0.000 0.425 857 S N 4.574 120.291 115.700 0.028 0.000 2.488 857 S HA 0.242 4.706 4.470 -0.009 0.000 0.278 857 S C 0.361 174.995 174.600 0.056 0.000 1.259 857 S CA -0.547 57.668 58.200 0.025 0.000 1.061 857 S CB 0.905 64.102 63.200 -0.006 0.000 0.910 857 S HN 0.411 nan 8.310 nan 0.000 0.491 858 V N 3.834 123.798 119.914 0.083 0.000 2.599 858 V HA 0.333 4.448 4.120 -0.009 0.000 0.300 858 V C 1.600 177.682 176.094 -0.021 0.000 1.034 858 V CA 1.197 63.538 62.300 0.069 0.000 1.115 858 V CB -0.084 31.770 31.823 0.051 0.000 0.934 858 V HN 1.229 nan 8.190 nan 0.000 0.485 859 G N 3.543 112.331 108.800 -0.021 0.000 2.267 859 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.257 859 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.257 859 G C 0.501 175.329 174.900 -0.120 0.000 0.998 859 G CA 0.675 45.735 45.100 -0.067 0.000 0.620 859 G HN 1.132 nan 8.290 nan 0.000 0.529 860 T N -0.720 113.747 114.554 -0.145 0.000 2.801 860 T HA 0.533 4.878 4.350 -0.009 0.000 0.324 860 T C 2.111 176.857 174.700 0.076 0.000 1.088 860 T CA 0.432 62.429 62.100 -0.171 0.000 0.975 860 T CB 0.506 69.289 68.868 -0.142 0.000 1.316 860 T HN 1.156 nan 8.240 nan 0.000 0.533 861 L N -1.790 119.562 121.223 0.215 0.000 2.478 861 L HA 0.265 4.599 4.340 -0.009 0.000 0.223 861 L C 2.252 179.201 176.870 0.131 0.000 1.140 861 L CA 0.709 55.655 54.840 0.176 0.000 0.842 861 L CB -0.746 41.420 42.059 0.179 0.000 0.953 861 L HN 0.623 nan 8.230 nan 0.000 0.452 862 E N 0.991 121.263 120.200 0.120 0.000 2.106 862 E HA -0.248 4.097 4.350 -0.009 0.000 0.192 862 E C 1.946 178.614 176.600 0.112 0.000 0.984 862 E CA 1.587 58.048 56.400 0.102 0.000 0.806 862 E CB 0.086 29.838 29.700 0.088 0.000 0.750 862 E HN 0.713 nan 8.360 nan 0.000 0.458 863 E N 0.945 121.215 120.200 0.117 0.000 2.086 863 E HA -0.131 4.214 4.350 -0.009 0.000 0.190 863 E C 1.728 178.404 176.600 0.127 0.000 0.975 863 E CA 0.625 57.112 56.400 0.145 0.000 0.813 863 E CB 0.229 30.018 29.700 0.148 0.000 0.768 863 E HN -0.102 nan 8.360 nan 0.000 0.457 864 K N 0.589 121.055 120.400 0.110 0.000 2.211 864 K HA 0.015 4.330 4.320 -0.009 0.000 0.203 864 K C 1.796 178.481 176.600 0.142 0.000 1.050 864 K CA 0.748 57.100 56.287 0.108 0.000 0.945 864 K CB -0.031 32.526 32.500 0.095 0.000 0.732 864 K HN 0.232 nan 8.250 nan 0.000 0.451 865 I N 0.446 121.112 120.570 0.160 0.000 2.761 865 I HA -0.198 3.967 4.170 -0.009 0.000 0.261 865 I C 1.036 177.272 176.117 0.199 0.000 1.198 865 I CA 0.857 62.286 61.300 0.214 0.000 1.482 865 I CB 0.001 38.120 38.000 0.198 0.000 1.100 865 I HN 0.129 nan 8.210 nan 0.000 0.445 866 D N 0.634 121.130 120.400 0.161 0.000 2.123 866 D HA -0.150 4.485 4.640 -0.009 0.000 0.200 866 D C 1.913 178.298 176.300 0.142 0.000 0.976 866 D CA 0.940 55.031 54.000 0.152 0.000 0.831 866 D CB -0.130 40.759 40.800 0.148 0.000 0.974 866 D HN 0.258 nan 8.370 nan 0.000 0.469 867 Q N -0.363 119.515 119.800 0.129 0.000 2.585 867 Q HA -0.068 4.267 4.340 -0.009 0.000 0.219 867 Q C 1.287 177.352 176.000 0.108 0.000 0.984 867 Q CA 0.449 56.315 55.803 0.105 0.000 0.915 867 Q CB 0.176 28.959 28.738 0.075 0.000 0.967 867 Q HN 0.370 nan 8.270 nan 0.000 0.530 868 L N -1.827 119.487 121.223 0.153 0.000 2.854 868 L HA 0.067 4.401 4.340 -0.009 0.000 0.249 868 L C 1.510 178.520 176.870 0.233 0.000 1.091 868 L CA 0.107 55.057 54.840 0.183 0.000 0.935 868 L CB 0.285 42.499 42.059 0.258 0.000 1.367 868 L HN 0.170 nan 8.230 nan 0.000 0.524 869 L N -0.111 121.223 121.223 0.184 0.000 2.179 869 L HA 0.058 4.393 4.340 -0.009 0.000 0.208 869 L C 2.452 179.386 176.870 0.107 0.000 1.096 869 L CA 1.055 55.984 54.840 0.148 0.000 0.779 869 L CB -0.521 41.623 42.059 0.141 0.000 0.922 869 L HN 0.172 nan 8.230 nan 0.000 0.443 870 A N -0.758 122.122 122.820 0.100 0.000 2.195 870 A HA -0.043 4.271 4.320 -0.009 0.000 0.210 870 A C 1.971 179.566 177.584 0.019 0.000 1.165 870 A CA -0.055 52.014 52.037 0.052 0.000 0.806 870 A CB -0.439 18.597 19.000 0.060 0.000 0.847 870 A HN 0.356 nan 8.150 nan 0.000 0.482 871 F N 0.201 120.072 119.950 -0.132 0.000 2.216 871 F HA 0.176 4.698 4.527 -0.009 0.000 0.300 871 F C 0.615 176.225 175.800 -0.316 0.000 1.085 871 F CA 1.499 59.333 58.000 -0.277 0.000 1.326 871 F CB 0.037 38.734 39.000 -0.504 0.000 1.027 871 F HN 0.131 nan 8.300 nan 0.000 0.497 872 K N -1.088 119.121 120.400 -0.318 0.000 2.842 872 K HA 0.208 4.523 4.320 -0.009 0.000 0.291 872 K C -0.664 175.927 176.600 -0.015 0.000 1.089 872 K CA -0.643 55.465 56.287 -0.297 0.000 0.883 872 K CB 0.844 33.022 32.500 -0.536 0.000 1.423 872 K HN -0.031 nan 8.250 nan 0.000 0.368 873 R N 0.863 121.351 120.500 -0.019 0.000 2.637 873 R HA 0.119 4.454 4.340 -0.009 0.000 0.446 873 R C 0.298 176.602 176.300 0.006 0.000 1.024 873 R CA 0.320 56.432 56.100 0.019 0.000 1.080 873 R CB 0.900 31.203 30.300 0.004 0.000 1.421 873 R HN 0.656 nan 8.270 nan 0.000 0.593 874 S N -1.301 114.407 115.700 0.013 0.000 2.670 874 S HA 0.195 4.660 4.470 -0.009 0.000 0.241 874 S C 1.267 175.886 174.600 0.032 0.000 1.077 874 S CA -0.241 57.961 58.200 0.004 0.000 0.899 874 S CB 0.380 63.566 63.200 -0.023 0.000 0.835 874 S HN 0.179 nan 8.310 nan 0.000 0.481 875 L N -0.851 120.437 121.223 0.108 0.000 2.993 875 L HA 0.533 4.867 4.340 -0.009 0.000 0.264 875 L C -0.740 176.197 176.870 0.111 0.000 1.154 875 L CA 0.164 55.089 54.840 0.141 0.000 0.972 875 L CB 0.652 42.860 42.059 0.249 0.000 1.373 875 L HN 0.159 nan 8.230 nan 0.000 0.564 876 F N 1.173 121.080 119.950 -0.071 0.000 2.449 876 F HA 0.353 4.875 4.527 -0.009 0.000 0.329 876 F C 0.803 176.528 175.800 -0.126 0.000 1.245 876 F CA -0.396 57.539 58.000 -0.109 0.000 1.193 876 F CB 0.595 39.591 39.000 -0.006 0.000 1.425 876 F HN -0.142 nan 8.300 nan 0.000 0.544 877 K N -0.103 120.255 120.400 -0.070 0.000 2.226 877 K HA -0.063 4.252 4.320 -0.009 0.000 0.140 877 K C 0.605 177.158 176.600 -0.078 0.000 2.039 877 K CA 0.725 56.979 56.287 -0.054 0.000 1.172 877 K CB -0.067 32.430 32.500 -0.006 0.000 2.136 877 K HN 0.321 nan 8.250 nan 0.000 0.492 878 D N 1.408 121.751 120.400 -0.095 0.000 2.106 878 D HA -0.122 4.513 4.640 -0.009 0.000 0.203 878 D C 1.682 177.931 176.300 -0.085 0.000 0.977 878 D CA 0.993 54.947 54.000 -0.077 0.000 0.844 878 D CB -0.182 40.578 40.800 -0.067 0.000 1.002 878 D HN 0.213 nan 8.370 nan 0.000 0.461 879 I N -0.179 120.313 120.570 -0.131 0.000 3.251 879 I HA 0.153 4.318 4.170 -0.009 0.000 0.277 879 I C 1.642 177.709 176.117 -0.084 0.000 1.268 879 I CA 0.259 61.504 61.300 -0.092 0.000 1.449 879 I CB -0.193 37.748 38.000 -0.098 0.000 1.083 879 I HN 0.129 nan 8.210 nan 0.000 0.464 880 I N -0.634 119.815 120.570 -0.202 0.000 2.928 880 I HA -0.172 3.993 4.170 -0.009 0.000 0.266 880 I C 1.870 177.991 176.117 0.006 0.000 1.234 880 I CA 0.738 61.922 61.300 -0.192 0.000 1.483 880 I CB 0.020 37.808 38.000 -0.353 0.000 1.097 880 I HN 0.114 nan 8.210 nan 0.000 0.455 881 S N 0.204 115.896 115.700 -0.014 0.000 2.453 881 S HA -0.034 4.431 4.470 -0.009 0.000 0.231 881 S C 1.313 175.929 174.600 0.028 0.000 1.005 881 S CA 0.643 58.848 58.200 0.008 0.000 0.949 881 S CB -0.112 63.084 63.200 -0.006 0.000 0.774 881 S HN 0.402 nan 8.310 nan 0.000 0.510 882 S N 2.276 118.002 115.700 0.045 0.000 3.593 882 S HA 0.425 4.890 4.470 -0.009 0.000 0.224 882 S C 1.361 176.010 174.600 0.081 0.000 1.333 882 S CA 0.043 58.276 58.200 0.056 0.000 1.164 882 S CB -1.103 62.134 63.200 0.061 0.000 1.281 882 S HN 0.701 nan 8.310 nan 0.000 0.457 883 G N 2.685 111.522 108.800 0.062 0.000 2.574 883 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.286 883 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.286 883 G C -0.049 174.918 174.900 0.111 0.000 1.212 883 G CA 0.501 45.631 45.100 0.050 0.000 0.979 883 G HN 0.501 nan 8.290 nan 0.000 0.557 884 D N -0.118 120.309 120.400 0.044 0.000 2.433 884 D HA 0.338 4.973 4.640 -0.009 0.000 0.211 884 D C 2.057 178.265 176.300 -0.153 0.000 1.114 884 D CA 1.017 54.994 54.000 -0.039 0.000 0.837 884 D CB 0.510 41.246 40.800 -0.106 0.000 0.984 884 D HN 0.373 nan 8.370 nan 0.000 0.505 885 S N 0.509 116.194 115.700 -0.025 0.000 2.402 885 S HA -0.165 4.300 4.470 -0.009 0.000 0.233 885 S C 1.860 176.445 174.600 -0.026 0.000 1.030 885 S CA 1.298 59.478 58.200 -0.033 0.000 1.003 885 S CB -0.406 62.806 63.200 0.020 0.000 0.813 885 S HN 0.610 nan 8.310 nan 0.000 0.477 886 W N 0.929 122.208 121.300 -0.036 0.000 2.364 886 W HA -0.094 4.561 4.660 -0.009 0.000 0.281 886 W C 1.365 177.863 176.519 -0.035 0.000 1.219 886 W CA 0.554 57.872 57.345 -0.044 0.000 1.220 886 W CB -0.779 28.645 29.460 -0.059 0.000 1.127 886 W HN 0.347 nan 8.180 nan 0.000 0.556 887 I N 2.187 122.164 120.570 -0.988 0.000 2.617 887 I HA -0.214 3.951 4.170 -0.009 0.000 0.256 887 I C 2.690 178.546 176.117 -0.435 0.000 1.167 887 I CA 1.906 62.568 61.300 -1.063 0.000 1.469 887 I CB -0.601 36.755 38.000 -1.074 0.000 1.098 887 I HN -0.034 nan 8.210 nan 0.000 0.436 888 T N -2.178 112.204 114.554 -0.286 0.000 3.113 888 T HA -0.012 4.333 4.350 -0.009 0.000 0.263 888 T C 1.317 175.954 174.700 -0.106 0.000 1.143 888 T CA 0.759 62.758 62.100 -0.169 0.000 1.090 888 T CB -0.086 68.708 68.868 -0.124 0.000 0.922 888 T HN 0.281 nan 8.240 nan 0.000 0.521 889 E N 0.163 120.319 120.200 -0.074 0.000 2.465 889 E HA 0.327 4.672 4.350 -0.009 0.000 0.209 889 E C 1.946 178.549 176.600 0.005 0.000 0.951 889 E CA -0.220 56.170 56.400 -0.016 0.000 0.997 889 E CB -0.189 29.529 29.700 0.029 0.000 1.025 889 E HN 0.398 nan 8.360 nan 0.000 0.500 890 L N 1.280 122.502 121.223 -0.002 0.000 2.091 890 L HA -0.266 4.069 4.340 -0.009 0.000 0.246 890 L C 0.753 177.647 176.870 0.040 0.000 1.105 890 L CA 2.069 56.935 54.840 0.044 0.000 0.840 890 L CB -0.204 41.852 42.059 -0.006 0.000 0.938 890 L HN 0.235 nan 8.230 nan 0.000 0.443 891 S N -3.683 112.028 115.700 0.018 0.000 2.815 891 S HA -0.004 4.461 4.470 -0.009 0.000 0.307 891 S C 0.307 174.930 174.600 0.038 0.000 0.710 891 S CA -0.031 58.184 58.200 0.026 0.000 0.706 891 S CB 0.086 63.314 63.200 0.047 0.000 0.933 891 S HN 0.357 nan 8.310 nan 0.000 0.561 892 T N 3.427 117.992 114.554 0.017 0.000 2.701 892 T HA -0.236 4.109 4.350 -0.009 0.000 0.265 892 T C 1.498 176.318 174.700 0.200 0.000 1.032 892 T CA 2.268 64.400 62.100 0.053 0.000 1.158 892 T CB -0.469 68.411 68.868 0.020 0.000 0.854 892 T HN 0.761 nan 8.240 nan 0.000 0.463 893 E N 0.394 120.674 120.200 0.133 0.000 2.046 893 E HA -0.125 4.220 4.350 -0.009 0.000 0.190 893 E C 2.191 178.861 176.600 0.117 0.000 0.982 893 E CA 0.932 57.407 56.400 0.126 0.000 0.800 893 E CB 0.026 29.771 29.700 0.075 0.000 0.756 893 E HN 0.603 nan 8.360 nan 0.000 0.449 894 E N 0.498 120.757 120.200 0.098 0.000 2.106 894 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 894 E C 2.188 178.854 176.600 0.110 0.000 0.984 894 E CA 0.692 57.146 56.400 0.091 0.000 0.806 894 E CB -0.080 29.674 29.700 0.090 0.000 0.750 894 E HN 0.186 nan 8.360 nan 0.000 0.458 895 L N 1.422 122.724 121.223 0.130 0.000 2.083 895 L HA -0.171 4.164 4.340 -0.009 0.000 0.209 895 L C 2.386 179.427 176.870 0.285 0.000 1.083 895 L CA 1.716 56.645 54.840 0.148 0.000 0.752 895 L CB -0.263 41.848 42.059 0.087 0.000 0.899 895 L HN -0.098 nan 8.230 nan 0.000 0.433 896 R N -0.479 120.234 120.500 0.355 0.000 2.081 896 R HA -0.189 4.146 4.340 -0.009 0.000 0.235 896 R C 2.139 178.431 176.300 -0.014 0.000 1.131 896 R CA 1.656 57.791 56.100 0.059 0.000 0.960 896 R CB -0.098 30.089 30.300 -0.188 0.000 0.856 896 R HN 0.221 nan 8.270 nan 0.000 0.436 897 K N -0.514 119.905 120.400 0.032 0.000 2.148 897 K HA -0.029 4.285 4.320 -0.009 0.000 0.204 897 K C 1.816 178.445 176.600 0.048 0.000 1.050 897 K CA 1.272 57.572 56.287 0.021 0.000 0.942 897 K CB -0.004 32.512 32.500 0.026 0.000 0.724 897 K HN 0.022 nan 8.250 nan 0.000 0.446 898 V N 1.319 121.279 119.914 0.078 0.000 2.346 898 V HA -0.143 3.972 4.120 -0.009 0.000 0.244 898 V C 2.071 178.230 176.094 0.108 0.000 1.037 898 V CA 1.761 64.116 62.300 0.092 0.000 1.029 898 V CB -0.494 31.383 31.823 0.090 0.000 0.663 898 V HN 0.369 nan 8.190 nan 0.000 0.454 899 I N -1.220 119.424 120.570 0.124 0.000 3.035 899 I HA 0.171 4.336 4.170 -0.009 0.000 0.271 899 I C 1.276 177.527 176.117 0.223 0.000 1.190 899 I CA 0.470 61.867 61.300 0.162 0.000 1.472 899 I CB -0.160 37.924 38.000 0.139 0.000 1.116 899 I HN 0.275 nan 8.210 nan 0.000 0.443 900 E N 2.371 122.647 120.200 0.126 0.000 2.413 900 E HA 0.008 4.353 4.350 -0.009 0.000 0.263 900 E C -0.340 176.357 176.600 0.162 0.000 1.015 900 E CA -0.581 55.882 56.400 0.104 0.000 0.916 900 E CB 0.812 30.461 29.700 -0.085 0.000 0.947 900 E HN 0.316 nan 8.360 nan 0.000 0.440 901 L N 4.101 125.452 121.223 0.213 0.000 2.534 901 L HA 0.079 4.414 4.340 -0.009 0.000 0.271 901 L C -0.556 176.299 176.870 -0.024 0.000 1.178 901 L CA 0.763 55.605 54.840 0.003 0.000 0.907 901 L CB 0.698 42.731 42.059 -0.044 0.000 1.164 901 L HN 0.419 nan 8.230 nan 0.000 0.482 902 S N 3.184 118.856 115.700 -0.047 0.000 2.713 902 S HA 0.729 5.194 4.470 -0.009 0.000 0.283 902 S C -0.203 174.373 174.600 -0.039 0.000 1.161 902 S CA -0.728 57.453 58.200 -0.031 0.000 0.999 902 S CB 1.725 64.915 63.200 -0.017 0.000 1.039 902 S HN 0.496 nan 8.310 nan 0.000 0.548 903 V N 0.000 119.899 119.914 -0.026 0.000 2.409 903 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 903 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 903 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 903 V HN 0.000 nan 8.190 nan 0.000 0.556