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 2ce8_1_A DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 176.441 176.300 0.235 0.000 2.045 434 D CA 0.000 54.073 54.000 0.122 0.000 0.868 434 D CB 0.000 40.844 40.800 0.074 0.000 0.688 435 Y N -0.367 119.968 120.300 0.057 0.000 2.736 435 Y HA -0.346 4.202 4.550 -0.004 0.000 0.480 435 Y C -0.874 175.095 175.900 0.115 0.000 1.192 435 Y CA 1.430 59.586 58.100 0.093 0.000 2.762 435 Y CB -0.900 37.651 38.460 0.151 0.000 1.005 435 Y HN 0.075 nan 8.280 nan 0.000 0.560 436 F N 2.616 122.481 119.950 -0.143 0.000 2.450 436 F HA 0.617 5.141 4.527 -0.004 0.000 0.332 436 F C 0.181 175.868 175.800 -0.189 0.000 1.093 436 F CA -0.417 57.390 58.000 -0.321 0.000 1.003 436 F CB 1.721 40.353 39.000 -0.614 0.000 1.151 436 F HN 0.012 nan 8.300 nan 0.000 0.474 437 Q N 0.743 120.480 119.800 -0.106 0.000 2.377 437 Q HA 0.536 4.873 4.340 -0.004 0.000 0.271 437 Q C 0.050 176.017 176.000 -0.056 0.000 1.077 437 Q CA -1.120 54.649 55.803 -0.056 0.000 0.820 437 Q CB 2.179 30.868 28.738 -0.083 0.000 1.347 437 Q HN 0.873 nan 8.270 nan 0.000 0.444 438 G N 0.514 109.303 108.800 -0.019 0.000 2.562 438 G HA2 0.373 4.330 3.960 -0.004 0.000 0.233 438 G HA3 0.373 4.330 3.960 -0.004 0.000 0.233 438 G C -0.799 174.080 174.900 -0.035 0.000 1.266 438 G CA 0.143 45.233 45.100 -0.017 0.000 0.852 438 G HN 0.577 nan 8.290 nan 0.000 0.581 439 A N 1.786 124.587 122.820 -0.032 0.000 2.456 439 A HA 0.573 4.891 4.320 -0.004 0.000 0.288 439 A C -0.472 177.099 177.584 -0.022 0.000 1.042 439 A CA -0.649 51.367 52.037 -0.035 0.000 0.738 439 A CB 1.716 20.684 19.000 -0.054 0.000 1.266 439 A HN 0.857 nan 8.150 nan 0.000 0.407 440 M N 2.660 122.252 119.600 -0.013 0.000 2.211 440 M HA 0.607 5.085 4.480 -0.004 0.000 0.356 440 M C 0.477 176.776 176.300 -0.002 0.000 1.216 440 M CA 0.059 55.359 55.300 -0.001 0.000 1.134 440 M CB 0.805 33.409 32.600 0.008 0.000 1.564 440 M HN 0.890 nan 8.290 nan 0.000 0.463 441 G N 2.148 110.951 108.800 0.005 0.000 2.932 441 G HA2 0.850 4.807 3.960 -0.004 0.000 0.283 441 G HA3 0.850 4.807 3.960 -0.004 0.000 0.283 441 G C -1.617 173.302 174.900 0.032 0.000 1.336 441 G CA -0.328 44.776 45.100 0.006 0.000 1.056 441 G HN 0.999 nan 8.290 nan 0.000 0.522 442 S N -1.362 114.359 115.700 0.035 0.000 2.596 442 S HA 0.799 5.266 4.470 -0.004 0.000 0.270 442 S C -1.153 173.491 174.600 0.073 0.000 1.155 442 S CA -0.998 57.243 58.200 0.067 0.000 0.827 442 S CB 2.448 65.671 63.200 0.039 0.000 1.130 442 S HN 0.690 nan 8.310 nan 0.000 0.467 443 K N 0.069 120.546 120.400 0.129 0.000 2.533 443 K HA 0.648 4.965 4.320 -0.004 0.000 0.272 443 K C -3.103 173.584 176.600 0.146 0.000 0.985 443 K CA -1.952 54.421 56.287 0.144 0.000 0.876 443 K CB 1.112 33.743 32.500 0.218 0.000 1.452 443 K HN 0.443 nan 8.250 nan 0.000 0.439 444 P HA 0.004 nan 4.420 nan 0.000 0.265 444 P C -1.037 176.357 177.300 0.157 0.000 1.187 444 P CA -0.122 63.044 63.100 0.111 0.000 0.766 444 P CB 0.350 32.117 31.700 0.111 0.000 0.820 445 A N 2.888 125.730 122.820 0.037 0.000 2.580 445 A HA 0.034 4.352 4.320 -0.004 0.000 0.244 445 A C 0.332 177.948 177.584 0.053 0.000 1.045 445 A CA 0.434 52.371 52.037 -0.167 0.000 0.761 445 A CB -0.764 18.039 19.000 -0.328 0.000 0.962 445 A HN 0.760 nan 8.150 nan 0.000 0.512 446 Y N 0.694 121.040 120.300 0.076 0.000 2.432 446 Y HA 0.461 5.008 4.550 -0.004 0.000 0.252 446 Y C 0.720 176.879 175.900 0.432 0.000 1.097 446 Y CA -0.036 58.278 58.100 0.356 0.000 1.250 446 Y CB -0.211 38.442 38.460 0.322 0.000 1.245 446 Y HN 0.571 nan 8.280 nan 0.000 0.522 447 S N 0.825 116.371 115.700 -0.257 0.000 2.478 447 S HA 0.712 5.179 4.470 -0.004 0.000 0.312 447 S C -1.483 172.948 174.600 -0.281 0.000 1.094 447 S CA -0.435 57.766 58.200 0.001 0.000 1.081 447 S CB 0.275 63.535 63.200 0.101 0.000 1.007 447 S HN 0.172 nan 8.310 nan 0.000 0.475 448 F N 3.144 123.253 119.950 0.265 0.000 2.565 448 F HA 0.407 4.932 4.527 -0.004 0.000 0.313 448 F C 0.342 176.331 175.800 0.315 0.000 1.091 448 F CA -0.853 57.290 58.000 0.239 0.000 0.915 448 F CB 1.782 40.895 39.000 0.189 0.000 1.208 448 F HN 0.653 nan 8.300 nan 0.000 0.453 449 H N 2.764 122.008 119.070 0.290 0.000 2.517 449 H HA 0.606 5.160 4.556 -0.004 0.000 0.317 449 H C -1.450 173.911 175.328 0.054 0.000 1.080 449 H CA -0.467 55.608 56.048 0.044 0.000 1.301 449 H CB 1.499 31.254 29.762 -0.013 0.000 1.425 449 H HN 0.424 nan 8.280 nan 0.000 0.471 450 V N 6.267 125.908 119.914 -0.455 0.000 2.357 450 V HA 0.115 4.232 4.120 -0.004 0.000 0.284 450 V C 0.670 176.482 176.094 -0.470 0.000 1.018 450 V CA -0.714 61.408 62.300 -0.295 0.000 0.841 450 V CB 1.211 32.964 31.823 -0.117 0.000 0.991 450 V HN 0.892 nan 8.190 nan 0.000 0.437 451 T N 2.215 116.590 114.554 -0.298 0.000 2.824 451 T HA 0.545 4.893 4.350 -0.004 0.000 0.277 451 T C 1.617 176.259 174.700 -0.097 0.000 0.975 451 T CA 0.088 62.078 62.100 -0.184 0.000 0.966 451 T CB 1.405 70.243 68.868 -0.049 0.000 1.054 451 T HN 0.706 nan 8.240 nan 0.000 0.533 452 A N 1.257 124.048 122.820 -0.048 0.000 1.915 452 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 452 A C 1.172 178.733 177.584 -0.039 0.000 1.198 452 A CA 2.188 54.203 52.037 -0.037 0.000 0.647 452 A CB -1.622 17.365 19.000 -0.022 0.000 0.825 452 A HN 1.037 nan 8.150 nan 0.000 0.456 453 D N -1.853 118.528 120.400 -0.032 0.000 2.325 453 D HA 0.363 5.001 4.640 -0.004 0.000 0.262 453 D C 1.198 177.477 176.300 -0.035 0.000 1.263 453 D CA 0.118 54.101 54.000 -0.029 0.000 1.020 453 D CB -0.468 40.321 40.800 -0.018 0.000 1.117 453 D HN 0.077 nan 8.370 nan 0.000 0.545 454 G N -1.796 106.987 108.800 -0.028 0.000 3.061 454 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.208 454 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.208 454 G C 0.326 175.210 174.900 -0.027 0.000 1.175 454 G CA -0.054 45.029 45.100 -0.030 0.000 0.812 454 G HN 0.228 nan 8.290 nan 0.000 0.523 455 Q N 0.294 120.080 119.800 -0.024 0.000 2.288 455 Q HA 0.607 4.944 4.340 -0.004 0.000 0.254 455 Q C -0.354 175.648 176.000 0.003 0.000 0.932 455 Q CA 0.089 55.889 55.803 -0.006 0.000 0.902 455 Q CB 1.203 29.945 28.738 0.007 0.000 1.203 455 Q HN 0.256 nan 8.270 nan 0.000 0.415 456 M N 3.082 122.706 119.600 0.040 0.000 2.106 456 M HA 0.302 4.779 4.480 -0.004 0.000 0.288 456 M C -1.539 174.889 176.300 0.213 0.000 0.941 456 M CA -0.557 54.803 55.300 0.100 0.000 0.934 456 M CB 1.486 34.091 32.600 0.008 0.000 1.551 456 M HN 0.445 nan 8.290 nan 0.000 0.437 457 Q N 5.820 125.784 119.800 0.273 0.000 2.333 457 Q HA 0.575 4.913 4.340 -0.004 0.000 0.267 457 Q C -2.442 173.689 176.000 0.218 0.000 1.012 457 Q CA -1.681 54.266 55.803 0.240 0.000 0.824 457 Q CB 2.147 30.977 28.738 0.152 0.000 1.290 457 Q HN 0.291 nan 8.270 nan 0.000 0.449 458 P HA -0.057 nan 4.420 nan 0.000 0.264 458 P C -0.585 176.546 177.300 -0.281 0.000 1.193 458 P CA 0.067 62.894 63.100 -0.455 0.000 0.763 458 P CB 0.485 31.940 31.700 -0.408 0.000 0.810 459 V N 6.544 126.278 119.914 -0.300 0.000 2.479 459 V HA 0.086 4.203 4.120 -0.004 0.000 0.281 459 V C -1.541 174.316 176.094 -0.396 0.000 1.031 459 V CA -0.925 61.274 62.300 -0.168 0.000 1.038 459 V CB -0.070 31.801 31.823 0.080 0.000 0.981 459 V HN 0.578 nan 8.190 nan 0.000 0.478 460 P HA 0.327 nan 4.420 nan 0.000 0.287 460 P C -0.563 176.608 177.300 -0.215 0.000 1.307 460 P CA -0.279 62.640 63.100 -0.302 0.000 0.777 460 P CB 0.246 31.840 31.700 -0.178 0.000 0.883 461 F N 4.578 124.360 119.950 -0.280 0.000 2.495 461 F HA 0.192 4.717 4.527 -0.005 0.000 0.365 461 F C -1.020 174.611 175.800 -0.281 0.000 1.090 461 F CA -1.975 55.806 58.000 -0.366 0.000 1.235 461 F CB 0.217 39.086 39.000 -0.217 0.000 1.119 461 F HN 0.200 nan 8.300 nan 0.000 0.562 462 P HA 0.099 nan 4.420 nan 0.000 0.273 462 P C -2.076 175.230 177.300 0.011 0.000 1.250 462 P CA -1.130 61.935 63.100 -0.058 0.000 0.793 462 P CB -0.053 31.611 31.700 -0.061 0.000 1.011 463 P HA -0.146 nan 4.420 nan 0.000 0.219 463 P C 0.494 177.815 177.300 0.036 0.000 1.146 463 P CA 1.510 64.627 63.100 0.028 0.000 0.808 463 P CB -0.184 31.530 31.700 0.022 0.000 0.779 464 D N -1.552 118.875 120.400 0.046 0.000 2.491 464 D HA 0.193 4.831 4.640 -0.004 0.000 0.228 464 D C 1.283 177.621 176.300 0.063 0.000 1.183 464 D CA -0.315 53.715 54.000 0.051 0.000 0.827 464 D CB -0.454 40.380 40.800 0.057 0.000 0.989 464 D HN 0.019 nan 8.370 nan 0.000 0.494 465 A N 0.327 123.182 122.820 0.057 0.000 1.898 465 A HA 0.028 4.346 4.320 -0.004 0.000 0.216 465 A C 2.014 179.560 177.584 -0.064 0.000 1.181 465 A CA 0.829 52.886 52.037 0.034 0.000 0.620 465 A CB -0.277 18.651 19.000 -0.120 0.000 0.819 465 A HN 0.362 nan 8.150 nan 0.000 0.442 466 L N -1.538 119.659 121.223 -0.044 0.000 2.858 466 L HA 0.457 4.794 4.340 -0.004 0.000 0.251 466 L C -0.232 176.611 176.870 -0.046 0.000 1.149 466 L CA -0.039 54.762 54.840 -0.064 0.000 0.955 466 L CB 1.029 43.073 42.059 -0.026 0.000 1.289 466 L HN 0.346 nan 8.230 nan 0.000 0.542 467 I N 0.224 120.782 120.570 -0.020 0.000 2.753 467 I HA 0.643 4.811 4.170 -0.004 0.000 0.291 467 I C -1.073 175.051 176.117 0.013 0.000 1.425 467 I CA -0.019 61.278 61.300 -0.006 0.000 1.039 467 I CB 1.810 39.813 38.000 0.004 0.000 1.349 467 I HN 0.080 nan 8.210 nan 0.000 0.430 468 G N 6.647 115.460 108.800 0.022 0.000 2.336 468 G HA2 0.290 4.247 3.960 -0.004 0.000 0.300 468 G HA3 0.290 4.247 3.960 -0.004 0.000 0.300 468 G C -3.445 171.486 174.900 0.052 0.000 1.375 468 G CA -0.767 44.356 45.100 0.037 0.000 0.885 468 G HN 0.363 nan 8.290 nan 0.000 0.599 469 P HA 0.351 nan 4.420 nan 0.000 0.262 469 P C 1.104 178.447 177.300 0.071 0.000 1.182 469 P CA 1.960 65.089 63.100 0.048 0.000 0.761 469 P CB 0.813 32.534 31.700 0.034 0.000 0.795 470 G N 2.620 111.455 108.800 0.059 0.000 2.168 470 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.263 470 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.263 470 G C 0.073 175.141 174.900 0.280 0.000 0.977 470 G CA -0.390 44.774 45.100 0.107 0.000 0.659 470 G HN 0.476 nan 8.290 nan 0.000 0.533 471 I N 1.394 122.068 120.570 0.173 0.000 2.321 471 I HA 0.355 4.522 4.170 -0.004 0.000 0.291 471 I C -1.949 174.096 176.117 -0.121 0.000 0.998 471 I CA -3.422 57.861 61.300 -0.028 0.000 1.227 471 I CB 0.950 38.925 38.000 -0.043 0.000 1.368 471 I HN -0.183 nan 8.210 nan 0.000 0.466 472 P HA 0.228 nan 4.420 nan 0.000 0.267 472 P C 0.618 177.701 177.300 -0.363 0.000 1.200 472 P CA -0.087 62.582 63.100 -0.719 0.000 0.772 472 P CB 0.909 32.069 31.700 -0.900 0.000 0.855 473 R N 1.164 121.473 120.500 -0.319 0.000 2.128 473 R HA 0.095 4.433 4.340 -0.004 0.000 0.211 473 R C 0.398 176.681 176.300 -0.028 0.000 1.067 473 R CA 0.759 56.806 56.100 -0.089 0.000 1.010 473 R CB -0.134 30.197 30.300 0.050 0.000 0.922 473 R HN 0.785 nan 8.270 nan 0.000 0.457 474 H N -3.616 115.219 119.070 -0.391 0.000 2.876 474 H HA 0.614 5.168 4.556 -0.004 0.000 0.284 474 H C -1.942 172.908 175.328 -0.796 0.000 1.445 474 H CA -0.989 54.726 56.048 -0.554 0.000 1.141 474 H CB 0.991 30.536 29.762 -0.361 0.000 1.816 474 H HN 0.016 nan 8.280 nan 0.000 0.511 475 A N 1.146 123.407 122.820 -0.932 0.000 2.393 475 A HA 0.705 5.023 4.320 -0.004 0.000 0.306 475 A C -0.933 176.463 177.584 -0.312 0.000 1.050 475 A CA -0.857 50.712 52.037 -0.780 0.000 0.724 475 A CB 1.696 20.027 19.000 -1.116 0.000 1.248 475 A HN 0.772 nan 8.150 nan 0.000 0.424 476 R N 2.281 122.673 120.500 -0.179 0.000 2.439 476 R HA 0.355 4.693 4.340 -0.004 0.000 0.310 476 R C -0.597 175.666 176.300 -0.061 0.000 0.955 476 R CA -0.379 55.649 56.100 -0.120 0.000 0.853 476 R CB 1.257 31.455 30.300 -0.169 0.000 1.171 476 R HN 0.937 nan 8.270 nan 0.000 0.449 477 Q N 4.870 124.587 119.800 -0.138 0.000 2.313 477 Q HA 0.110 4.447 4.340 -0.004 0.000 0.266 477 Q C 0.449 176.333 176.000 -0.193 0.000 0.989 477 Q CA 0.202 55.803 55.803 -0.337 0.000 0.890 477 Q CB 0.730 29.226 28.738 -0.403 0.000 1.200 477 Q HN 0.843 nan 8.270 nan 0.000 0.396 478 I N 0.152 120.616 120.570 -0.177 0.000 4.592 478 I HA 0.426 4.593 4.170 -0.004 0.000 0.329 478 I C -0.274 175.776 176.117 -0.111 0.000 1.309 478 I CA -0.476 60.766 61.300 -0.097 0.000 1.243 478 I CB 0.634 38.621 38.000 -0.022 0.000 1.241 478 I HN 0.349 nan 8.210 nan 0.000 0.434 479 N N 0.541 119.145 118.700 -0.160 0.000 2.494 479 N HA 0.430 5.168 4.740 -0.004 0.000 0.270 479 N C -1.324 174.057 175.510 -0.215 0.000 1.285 479 N CA -0.370 52.581 53.050 -0.166 0.000 0.812 479 N CB 2.769 41.154 38.487 -0.168 0.000 1.557 479 N HN -0.087 nan 8.380 nan 0.000 0.487 480 T N 1.392 115.820 114.554 -0.211 0.000 2.848 480 T HA 0.466 4.814 4.350 -0.004 0.000 0.285 480 T C -0.407 174.090 174.700 -0.338 0.000 0.995 480 T CA -0.466 61.491 62.100 -0.239 0.000 0.970 480 T CB 0.992 69.760 68.868 -0.167 0.000 0.976 480 T HN 0.186 nan 8.240 nan 0.000 0.441 481 L N 4.005 124.924 121.223 -0.506 0.000 2.295 481 L HA 0.460 4.798 4.340 -0.004 0.000 0.281 481 L C 0.212 176.657 176.870 -0.707 0.000 1.018 481 L CA -0.678 53.530 54.840 -1.054 0.000 0.841 481 L CB 0.596 41.728 42.059 -1.545 0.000 1.218 481 L HN 0.637 nan 8.230 nan 0.000 0.424 482 N N 1.944 120.407 118.700 -0.396 0.000 3.050 482 N HA -0.007 4.730 4.740 -0.004 0.000 0.289 482 N C 1.185 176.848 175.510 0.256 0.000 1.209 482 N CA -0.246 52.803 53.050 -0.000 0.000 1.154 482 N CB 0.188 38.717 38.487 0.069 0.000 1.444 482 N HN 0.502 nan 8.380 nan 0.000 0.529 483 H N 1.770 120.951 119.070 0.185 0.000 2.319 483 H HA -0.134 4.420 4.556 -0.004 0.000 0.299 483 H C 1.702 177.148 175.328 0.197 0.000 1.092 483 H CA 2.442 58.690 56.048 0.332 0.000 1.302 483 H CB 0.159 30.068 29.762 0.245 0.000 1.373 483 H HN 0.683 nan 8.280 nan 0.000 0.497 484 G N 0.029 109.020 108.800 0.319 0.000 2.175 484 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.244 484 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.244 484 G C -0.117 174.912 174.900 0.214 0.000 0.982 484 G CA 0.487 45.715 45.100 0.213 0.000 0.641 484 G HN 0.476 nan 8.290 nan 0.000 0.527 485 E N -0.460 119.902 120.200 0.269 0.000 2.369 485 E HA 0.552 4.900 4.350 -0.004 0.000 0.270 485 E C 0.282 176.926 176.600 0.073 0.000 0.909 485 E CA -0.878 55.626 56.400 0.174 0.000 0.775 485 E CB 2.070 31.881 29.700 0.186 0.000 1.270 485 E HN 0.214 nan 8.360 nan 0.000 0.445 486 V N 1.540 121.513 119.914 0.099 0.000 2.584 486 V HA -0.049 4.069 4.120 -0.004 0.000 0.303 486 V C 0.292 176.340 176.094 -0.077 0.000 1.035 486 V CA 0.142 62.429 62.300 -0.022 0.000 1.172 486 V CB 0.234 31.979 31.823 -0.130 0.000 0.896 486 V HN 0.338 nan 8.190 nan 0.000 0.486 487 V N 5.884 125.741 119.914 -0.094 0.000 2.322 487 V HA 0.058 4.175 4.120 -0.004 0.000 0.258 487 V C 0.884 176.938 176.094 -0.067 0.000 1.074 487 V CA -0.213 62.028 62.300 -0.099 0.000 0.909 487 V CB 0.324 32.113 31.823 -0.057 0.000 1.090 487 V HN 1.156 nan 8.190 nan 0.000 0.486 488 C N 3.348 122.612 119.300 -0.061 0.000 2.594 488 C HA 0.568 5.025 4.460 -0.004 0.000 0.265 488 C C 1.280 176.270 174.990 -0.000 0.000 1.351 488 C CA 0.306 59.289 59.018 -0.058 0.000 1.744 488 C CB -1.065 26.635 27.740 -0.067 0.000 1.890 488 C HN 0.890 nan 8.230 nan 0.000 0.551 489 A N 0.278 123.117 122.820 0.033 0.000 2.520 489 A HA 0.732 5.050 4.320 -0.004 0.000 0.298 489 A C -0.980 176.662 177.584 0.096 0.000 1.051 489 A CA -0.258 51.820 52.037 0.069 0.000 0.690 489 A CB 1.189 20.241 19.000 0.088 0.000 1.281 489 A HN 0.677 nan 8.150 nan 0.000 0.402 490 V N -0.992 118.990 119.914 0.113 0.000 2.888 490 V HA 0.987 5.104 4.120 -0.004 0.000 0.309 490 V C -0.599 175.596 176.094 0.168 0.000 1.114 490 V CA -0.421 61.967 62.300 0.147 0.000 0.940 490 V CB 1.352 33.248 31.823 0.121 0.000 1.021 490 V HN 1.202 nan 8.190 nan 0.000 0.426 491 T N 3.867 118.556 114.554 0.224 0.000 2.894 491 T HA 0.724 5.071 4.350 -0.004 0.000 0.309 491 T C -0.857 174.025 174.700 0.303 0.000 1.208 491 T CA -0.357 61.880 62.100 0.228 0.000 1.016 491 T CB 2.174 71.147 68.868 0.175 0.000 1.192 491 T HN 1.107 nan 8.240 nan 0.000 0.491 492 I N 1.991 122.714 120.570 0.255 0.000 2.530 492 I HA 0.589 4.756 4.170 -0.004 0.000 0.297 492 I C 0.461 176.727 176.117 0.249 0.000 1.011 492 I CA -0.470 60.975 61.300 0.243 0.000 1.107 492 I CB 1.707 39.809 38.000 0.171 0.000 1.285 492 I HN 0.902 nan 8.210 nan 0.000 0.436 493 S N 4.663 120.533 115.700 0.282 0.000 2.600 493 S HA 0.267 4.734 4.470 -0.004 0.000 0.265 493 S C -0.270 174.416 174.600 0.144 0.000 1.325 493 S CA -0.540 57.816 58.200 0.261 0.000 1.002 493 S CB 0.882 64.290 63.200 0.346 0.000 0.921 493 S HN 0.701 nan 8.310 nan 0.000 0.554 494 N N 1.770 120.537 118.700 0.112 0.000 2.442 494 N HA 0.488 5.226 4.740 -0.004 0.000 0.274 494 N C -2.608 172.942 175.510 0.067 0.000 1.002 494 N CA -1.743 51.346 53.050 0.066 0.000 0.910 494 N CB 0.874 39.377 38.487 0.027 0.000 1.244 494 N HN 0.596 nan 8.380 nan 0.000 0.492 495 P HA 0.136 nan 4.420 nan 0.000 0.270 495 P C -0.569 176.755 177.300 0.040 0.000 1.223 495 P CA -0.241 62.883 63.100 0.041 0.000 0.785 495 P CB 0.113 31.828 31.700 0.026 0.000 0.923 496 T N -0.941 113.632 114.554 0.030 0.000 2.761 496 T HA 0.285 4.633 4.350 -0.004 0.000 0.287 496 T C 0.799 175.432 174.700 -0.113 0.000 0.931 496 T CA -0.419 61.667 62.100 -0.022 0.000 1.164 496 T CB 0.152 69.005 68.868 -0.025 0.000 0.876 496 T HN 0.777 nan 8.240 nan 0.000 0.534 497 R N 1.404 121.817 120.500 -0.146 0.000 2.624 497 R HA 0.168 4.505 4.340 -0.004 0.000 0.176 497 R C -0.556 175.477 176.300 -0.445 0.000 0.956 497 R CA -0.502 55.408 56.100 -0.317 0.000 1.723 497 R CB 0.288 30.371 30.300 -0.361 0.000 1.693 497 R HN 0.625 nan 8.270 nan 0.000 0.520 498 H N 0.366 119.409 119.070 -0.046 0.000 2.622 498 H HA 0.657 5.210 4.556 -0.004 0.000 0.363 498 H C -1.208 174.072 175.328 -0.080 0.000 1.151 498 H CA -0.869 55.119 56.048 -0.100 0.000 1.184 498 H CB 2.872 32.512 29.762 -0.203 0.000 1.643 498 H HN -0.135 nan 8.280 nan 0.000 0.531 499 V N 2.744 122.679 119.914 0.035 0.000 2.628 499 V HA 0.248 4.365 4.120 -0.004 0.000 0.306 499 V C -1.091 175.002 176.094 -0.001 0.000 1.045 499 V CA -0.819 61.530 62.300 0.081 0.000 0.905 499 V CB 1.198 33.062 31.823 0.068 0.000 0.997 499 V HN 0.658 nan 8.190 nan 0.000 0.436 500 Y N 1.830 122.263 120.300 0.222 0.000 2.328 500 Y HA 0.557 5.104 4.550 -0.004 0.000 0.337 500 Y C 0.709 176.746 175.900 0.228 0.000 0.966 500 Y CA -0.768 57.451 58.100 0.198 0.000 1.136 500 Y CB 1.885 40.398 38.460 0.089 0.000 1.170 500 Y HN 0.664 nan 8.280 nan 0.000 0.470 501 T N -0.227 114.586 114.554 0.432 0.000 2.770 501 T HA 0.664 5.011 4.350 -0.004 0.000 0.283 501 T C 0.216 175.127 174.700 0.351 0.000 0.988 501 T CA -0.942 61.396 62.100 0.397 0.000 0.957 501 T CB 1.270 70.466 68.868 0.547 0.000 0.930 501 T HN 0.861 nan 8.240 nan 0.000 0.443 502 G N 1.385 110.291 108.800 0.178 0.000 2.320 502 G HA2 0.574 4.531 3.960 -0.004 0.000 0.300 502 G HA3 0.574 4.531 3.960 -0.004 0.000 0.300 502 G C 0.316 175.192 174.900 -0.039 0.000 1.126 502 G CA -0.393 44.778 45.100 0.119 0.000 0.896 502 G HN 1.042 nan 8.290 nan 0.000 0.436 503 G N 1.183 109.923 108.800 -0.099 0.000 3.414 503 G HA2 0.420 4.377 3.960 -0.004 0.000 0.196 503 G HA3 0.420 4.377 3.960 -0.004 0.000 0.196 503 G C -0.314 174.651 174.900 0.108 0.000 1.486 503 G CA -0.472 44.532 45.100 -0.160 0.000 0.811 503 G HN 0.592 nan 8.290 nan 0.000 0.704 504 K N 0.538 120.940 120.400 0.003 0.000 2.292 504 K HA 0.472 4.790 4.320 -0.004 0.000 0.270 504 K C 0.780 177.326 176.600 -0.089 0.000 1.062 504 K CA 0.410 56.526 56.287 -0.285 0.000 0.916 504 K CB 0.577 32.817 32.500 -0.435 0.000 1.166 504 K HN 0.922 nan 8.250 nan 0.000 0.458 505 G N 2.626 111.386 108.800 -0.066 0.000 2.304 505 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.252 505 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.252 505 G C 0.070 174.996 174.900 0.044 0.000 1.014 505 G CA 0.431 45.528 45.100 -0.005 0.000 0.619 505 G HN 0.825 nan 8.290 nan 0.000 0.525 506 C N -1.027 118.318 119.300 0.075 0.000 2.994 506 C HA 0.857 5.314 4.460 -0.004 0.000 0.305 506 C C 0.023 175.084 174.990 0.119 0.000 1.251 506 C CA -1.005 58.048 59.018 0.060 0.000 1.478 506 C CB 1.741 29.491 27.740 0.017 0.000 1.922 506 C HN 0.744 nan 8.230 nan 0.000 0.472 507 V N 2.975 122.893 119.914 0.007 0.000 2.394 507 V HA 0.430 4.548 4.120 -0.004 0.000 0.282 507 V C 0.199 176.269 176.094 -0.040 0.000 1.031 507 V CA -0.084 62.249 62.300 0.055 0.000 0.881 507 V CB 1.231 33.027 31.823 -0.045 0.000 0.982 507 V HN 0.905 nan 8.190 nan 0.000 0.451 508 K N 3.233 123.647 120.400 0.022 0.000 2.110 508 K HA 0.719 5.036 4.320 -0.004 0.000 0.263 508 K C -1.097 175.305 176.600 -0.329 0.000 0.975 508 K CA -0.603 55.511 56.287 -0.290 0.000 0.895 508 K CB 2.090 34.276 32.500 -0.522 0.000 1.060 508 K HN 0.453 nan 8.250 nan 0.000 0.448 509 V N 2.567 122.120 119.914 -0.602 0.000 2.448 509 V HA 0.390 4.508 4.120 -0.004 0.000 0.295 509 V C -1.272 174.451 176.094 -0.619 0.000 1.025 509 V CA -0.935 61.018 62.300 -0.579 0.000 0.859 509 V CB 0.758 32.260 31.823 -0.536 0.000 0.988 509 V HN 0.689 nan 8.190 nan 0.000 0.431 510 W N 1.787 122.965 121.300 -0.202 0.000 2.656 510 W HA 0.497 5.154 4.660 -0.004 0.000 0.327 510 W C -0.246 176.276 176.519 0.005 0.000 1.041 510 W CA -0.641 56.655 57.345 -0.081 0.000 1.229 510 W CB 1.196 30.604 29.460 -0.086 0.000 1.397 510 W HN 0.439 nan 8.180 nan 0.000 0.479 511 D N 4.097 124.641 120.400 0.242 0.000 2.393 511 D HA 0.120 4.758 4.640 -0.004 0.000 0.232 511 D C 0.878 177.181 176.300 0.005 0.000 1.192 511 D CA -0.167 53.876 54.000 0.070 0.000 0.882 511 D CB 0.597 41.479 40.800 0.137 0.000 1.038 511 D HN 0.524 nan 8.370 nan 0.000 0.499 512 I N 0.971 121.481 120.570 -0.100 0.000 3.684 512 I HA 0.022 4.189 4.170 -0.004 0.000 0.304 512 I C 1.513 177.514 176.117 -0.194 0.000 1.278 512 I CA 0.034 61.260 61.300 -0.122 0.000 1.272 512 I CB 0.003 37.905 38.000 -0.164 0.000 1.029 512 I HN 0.160 nan 8.210 nan 0.000 0.458 513 S N -0.144 115.380 115.700 -0.294 0.000 2.562 513 S HA -0.006 4.461 4.470 -0.004 0.000 0.221 513 S C 0.424 174.741 174.600 -0.472 0.000 0.975 513 S CA 0.035 58.012 58.200 -0.373 0.000 0.918 513 S CB -0.838 62.089 63.200 -0.456 0.000 0.772 513 S HN 0.683 nan 8.310 nan 0.000 0.531 514 H N 1.595 120.627 119.070 -0.064 0.000 2.643 514 H HA 0.381 4.934 4.556 -0.004 0.000 0.259 514 H C -2.125 173.189 175.328 -0.023 0.000 1.298 514 H CA -1.959 54.069 56.048 -0.034 0.000 1.301 514 H CB 1.119 30.867 29.762 -0.022 0.000 1.422 514 H HN 0.218 nan 8.280 nan 0.000 0.521 515 P HA -0.176 nan 4.420 nan 0.000 0.217 515 P C 1.876 179.194 177.300 0.030 0.000 1.148 515 P CA 1.302 64.411 63.100 0.015 0.000 0.828 515 P CB 0.278 31.976 31.700 -0.003 0.000 0.783 516 G N -1.334 107.495 108.800 0.048 0.000 2.509 516 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.218 516 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.218 516 G C 0.681 175.609 174.900 0.048 0.000 1.124 516 G CA 0.028 45.151 45.100 0.038 0.000 0.776 516 G HN 0.276 nan 8.290 nan 0.000 0.547 517 N N 0.320 119.065 118.700 0.075 0.000 2.412 517 N HA 0.169 4.906 4.740 -0.004 0.000 0.254 517 N C 0.983 176.562 175.510 0.114 0.000 1.232 517 N CA 0.357 53.461 53.050 0.091 0.000 0.880 517 N CB 1.088 39.652 38.487 0.129 0.000 1.076 517 N HN 0.198 nan 8.380 nan 0.000 0.458 518 K N -0.444 120.023 120.400 0.112 0.000 2.373 518 K HA 0.127 4.445 4.320 -0.004 0.000 0.200 518 K C 0.086 176.836 176.600 0.250 0.000 1.054 518 K CA -0.030 56.343 56.287 0.143 0.000 1.065 518 K CB 0.443 32.991 32.500 0.079 0.000 0.886 518 K HN 0.618 nan 8.250 nan 0.000 0.546 519 S N 0.399 116.206 115.700 0.179 0.000 2.632 519 S HA 0.581 5.048 4.470 -0.004 0.000 0.289 519 S C -2.972 171.471 174.600 -0.262 0.000 1.115 519 S CA -1.739 56.484 58.200 0.039 0.000 0.889 519 S CB 1.985 65.154 63.200 -0.051 0.000 1.116 519 S HN -0.264 nan 8.310 nan 0.000 0.486 520 P HA 0.164 nan 4.420 nan 0.000 0.271 520 P C 1.085 178.109 177.300 -0.459 0.000 1.233 520 P CA -0.519 61.966 63.100 -1.025 0.000 0.789 520 P CB 0.385 31.381 31.700 -1.174 0.000 0.951 521 V N -2.093 117.608 119.914 -0.355 0.000 3.307 521 V HA 0.192 4.309 4.120 -0.004 0.000 0.253 521 V C 0.367 176.330 176.094 -0.220 0.000 1.149 521 V CA 0.958 63.140 62.300 -0.197 0.000 1.112 521 V CB -0.329 31.451 31.823 -0.071 0.000 0.777 521 V HN 0.408 nan 8.190 nan 0.000 0.464 522 S N -0.331 115.185 115.700 -0.307 0.000 2.579 522 S HA 0.662 5.130 4.470 -0.004 0.000 0.272 522 S C -1.195 173.212 174.600 -0.321 0.000 1.141 522 S CA -0.597 57.447 58.200 -0.261 0.000 0.843 522 S CB 2.456 65.522 63.200 -0.224 0.000 1.122 522 S HN 0.576 nan 8.310 nan 0.000 0.468 523 Q N 1.367 121.015 119.800 -0.253 0.000 2.305 523 Q HA 0.572 4.909 4.340 -0.004 0.000 0.271 523 Q C -2.043 173.807 176.000 -0.250 0.000 1.046 523 Q CA -0.591 55.056 55.803 -0.259 0.000 0.798 523 Q CB 1.117 29.725 28.738 -0.218 0.000 1.286 523 Q HN 0.684 nan 8.270 nan 0.000 0.435 524 L N 3.669 124.676 121.223 -0.359 0.000 2.277 524 L HA 0.425 4.762 4.340 -0.004 0.000 0.284 524 L C -0.836 175.855 176.870 -0.298 0.000 1.028 524 L CA -0.894 53.546 54.840 -0.666 0.000 0.835 524 L CB 1.176 42.416 42.059 -1.365 0.000 1.215 524 L HN 0.526 nan 8.230 nan 0.000 0.425 525 D N 1.995 122.401 120.400 0.010 0.000 2.352 525 D HA 0.137 4.774 4.640 -0.004 0.000 0.245 525 D C 0.385 176.854 176.300 0.282 0.000 1.224 525 D CA -0.072 54.001 54.000 0.122 0.000 0.879 525 D CB 1.467 42.333 40.800 0.110 0.000 1.057 525 D HN 0.537 nan 8.370 nan 0.000 0.491 526 C N 2.325 121.751 119.300 0.209 0.000 2.393 526 C HA 0.284 4.741 4.460 -0.004 0.000 0.332 526 C C 0.960 176.040 174.990 0.151 0.000 1.423 526 C CA -0.106 59.075 59.018 0.271 0.000 2.097 526 C CB -0.044 27.829 27.740 0.221 0.000 2.274 526 C HN 0.479 nan 8.230 nan 0.000 0.570 527 L N 0.436 121.715 121.223 0.094 0.000 2.235 527 L HA 0.384 4.722 4.340 -0.004 0.000 0.260 527 L C 0.023 176.910 176.870 0.029 0.000 1.025 527 L CA -0.528 54.345 54.840 0.054 0.000 0.836 527 L CB 0.194 42.281 42.059 0.045 0.000 1.395 527 L HN 0.249 nan 8.230 nan 0.000 0.443 528 N N 0.691 119.398 118.700 0.013 0.000 2.356 528 N HA -0.054 4.683 4.740 -0.004 0.000 0.252 528 N C 0.714 176.208 175.510 -0.027 0.000 1.241 528 N CA 0.084 53.133 53.050 -0.003 0.000 0.861 528 N CB 0.773 39.257 38.487 -0.004 0.000 1.075 528 N HN 0.532 nan 8.380 nan 0.000 0.461 529 R N 2.054 122.537 120.500 -0.028 0.000 2.261 529 R HA -0.115 4.223 4.340 -0.004 0.000 0.236 529 R C 0.291 176.532 176.300 -0.098 0.000 1.141 529 R CA 1.218 57.290 56.100 -0.047 0.000 1.001 529 R CB 0.041 30.324 30.300 -0.029 0.000 0.866 529 R HN 0.596 nan 8.270 nan 0.000 0.468 530 D N -0.189 120.153 120.400 -0.097 0.000 2.379 530 D HA 0.049 4.686 4.640 -0.004 0.000 0.208 530 D C -0.235 175.947 176.300 -0.196 0.000 1.065 530 D CA 0.245 54.163 54.000 -0.136 0.000 0.848 530 D CB 0.179 40.941 40.800 -0.063 0.000 0.949 530 D HN 0.098 nan 8.370 nan 0.000 0.509 531 N N 0.898 119.504 118.700 -0.157 0.000 2.426 531 N HA 0.115 4.852 4.740 -0.004 0.000 0.275 531 N C -0.534 174.874 175.510 -0.170 0.000 1.019 531 N CA -0.324 52.661 53.050 -0.108 0.000 0.941 531 N CB 0.794 39.277 38.487 -0.007 0.000 1.123 531 N HN -0.033 nan 8.380 nan 0.000 0.486 532 Y N 1.567 121.893 120.300 0.043 0.000 2.442 532 Y HA 0.093 4.641 4.550 -0.004 0.000 0.330 532 Y C 1.063 176.994 175.900 0.051 0.000 1.129 532 Y CA -0.284 57.837 58.100 0.035 0.000 1.365 532 Y CB 0.448 38.920 38.460 0.020 0.000 1.233 532 Y HN 0.288 nan 8.280 nan 0.000 0.529 533 I N 4.760 125.452 120.570 0.203 0.000 2.710 533 I HA -0.041 4.126 4.170 -0.004 0.000 0.286 533 I C 1.091 177.308 176.117 0.166 0.000 1.181 533 I CA 0.148 61.543 61.300 0.159 0.000 1.430 533 I CB 0.704 38.780 38.000 0.128 0.000 1.367 533 I HN 0.683 nan 8.210 nan 0.000 0.577 534 R N 2.472 123.061 120.500 0.148 0.000 2.394 534 R HA 0.233 4.570 4.340 -0.004 0.000 0.220 534 R C 0.131 176.500 176.300 0.116 0.000 0.887 534 R CA 0.138 56.318 56.100 0.134 0.000 1.034 534 R CB 0.580 30.997 30.300 0.196 0.000 1.179 534 R HN 0.636 nan 8.270 nan 0.000 0.561 535 S N 0.183 115.953 115.700 0.118 0.000 2.535 535 S HA 0.468 4.936 4.470 -0.004 0.000 0.272 535 S C -1.438 173.222 174.600 0.099 0.000 1.149 535 S CA -0.656 57.610 58.200 0.110 0.000 0.888 535 S CB 1.110 64.385 63.200 0.124 0.000 1.110 535 S HN 0.317 nan 8.310 nan 0.000 0.463 536 C N 3.569 122.924 119.300 0.091 0.000 2.551 536 C HA 0.872 5.330 4.460 -0.004 0.000 0.332 536 C C -1.292 173.729 174.990 0.052 0.000 1.139 536 C CA -1.046 58.011 59.018 0.065 0.000 1.328 536 C CB 1.075 28.846 27.740 0.051 0.000 1.903 536 C HN 0.718 nan 8.230 nan 0.000 0.459 537 K N 2.913 123.334 120.400 0.034 0.000 2.378 537 K HA 0.637 4.954 4.320 -0.004 0.000 0.252 537 K C -1.112 175.484 176.600 -0.007 0.000 0.931 537 K CA -0.407 55.904 56.287 0.040 0.000 0.794 537 K CB 2.456 35.005 32.500 0.081 0.000 1.181 537 K HN 0.837 nan 8.250 nan 0.000 0.425 538 L N 3.137 124.352 121.223 -0.013 0.000 2.312 538 L HA 0.347 4.685 4.340 -0.004 0.000 0.281 538 L C 0.461 177.344 176.870 0.021 0.000 1.070 538 L CA -0.843 53.973 54.840 -0.040 0.000 0.805 538 L CB 0.701 42.730 42.059 -0.050 0.000 1.174 538 L HN 0.281 nan 8.230 nan 0.000 0.434 539 L N 4.202 125.438 121.223 0.021 0.000 2.483 539 L HA 0.046 4.383 4.340 -0.004 0.000 0.276 539 L C -1.141 175.757 176.870 0.047 0.000 1.213 539 L CA -1.024 53.841 54.840 0.042 0.000 0.843 539 L CB 0.450 42.530 42.059 0.036 0.000 1.107 539 L HN 0.432 nan 8.230 nan 0.000 0.487 540 P HA -0.201 nan 4.420 nan 0.000 0.217 540 P C 0.753 178.079 177.300 0.043 0.000 1.148 540 P CA 1.329 64.463 63.100 0.056 0.000 0.834 540 P CB 0.088 31.824 31.700 0.060 0.000 0.783 541 D N -2.556 117.867 120.400 0.039 0.000 2.350 541 D HA 0.077 4.715 4.640 -0.004 0.000 0.213 541 D C 1.469 177.793 176.300 0.040 0.000 1.031 541 D CA 0.782 54.803 54.000 0.035 0.000 0.861 541 D CB -0.834 39.984 40.800 0.031 0.000 0.926 541 D HN 0.225 nan 8.370 nan 0.000 0.520 542 G N -0.305 108.519 108.800 0.040 0.000 2.176 542 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.253 542 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.253 542 G C 1.175 176.102 174.900 0.044 0.000 0.979 542 G CA 0.313 45.440 45.100 0.046 0.000 0.641 542 G HN 0.424 nan 8.290 nan 0.000 0.530 543 C N 0.825 120.148 119.300 0.039 0.000 2.514 543 C HA 0.431 4.888 4.460 -0.004 0.000 0.271 543 C C 1.328 176.343 174.990 0.041 0.000 1.399 543 C CA 1.228 60.271 59.018 0.042 0.000 1.765 543 C CB -0.724 27.039 27.740 0.037 0.000 1.893 543 C HN 0.589 nan 8.230 nan 0.000 0.531 544 T N 0.855 115.426 114.554 0.028 0.000 2.916 544 T HA 0.545 4.893 4.350 -0.004 0.000 0.298 544 T C -1.126 173.576 174.700 0.004 0.000 1.031 544 T CA -0.195 61.926 62.100 0.035 0.000 0.993 544 T CB 2.137 71.026 68.868 0.034 0.000 1.045 544 T HN -0.012 nan 8.240 nan 0.000 0.454 545 L N 3.675 124.916 121.223 0.029 0.000 2.333 545 L HA 0.685 5.022 4.340 -0.004 0.000 0.280 545 L C -1.221 175.714 176.870 0.109 0.000 1.004 545 L CA -0.623 54.207 54.840 -0.017 0.000 0.820 545 L CB 0.848 42.806 42.059 -0.167 0.000 1.247 545 L HN 0.649 nan 8.230 nan 0.000 0.416 546 I N 5.463 126.071 120.570 0.064 0.000 2.377 546 I HA 0.482 4.649 4.170 -0.004 0.000 0.293 546 I C -0.827 175.344 176.117 0.090 0.000 0.987 546 I CA -0.816 60.534 61.300 0.083 0.000 1.185 546 I CB 1.760 39.783 38.000 0.038 0.000 1.341 546 I HN 0.250 nan 8.210 nan 0.000 0.455 547 V N 4.851 124.842 119.914 0.128 0.000 2.540 547 V HA 0.809 4.927 4.120 -0.004 0.000 0.302 547 V C 0.259 176.408 176.094 0.092 0.000 1.035 547 V CA -0.450 61.921 62.300 0.119 0.000 0.873 547 V CB 1.633 33.552 31.823 0.161 0.000 0.992 547 V HN 0.923 nan 8.190 nan 0.000 0.428 548 G N 1.442 110.295 108.800 0.088 0.000 2.619 548 G HA2 0.881 4.838 3.960 -0.004 0.000 0.296 548 G HA3 0.881 4.838 3.960 -0.004 0.000 0.296 548 G C -0.337 174.626 174.900 0.105 0.000 1.334 548 G CA -0.017 45.130 45.100 0.078 0.000 0.934 548 G HN 1.183 nan 8.290 nan 0.000 0.476 549 G N -0.894 107.969 108.800 0.104 0.000 2.562 549 G HA2 0.368 4.325 3.960 -0.004 0.000 0.190 549 G HA3 0.368 4.325 3.960 -0.004 0.000 0.190 549 G C -0.963 174.017 174.900 0.132 0.000 1.196 549 G CA -0.619 44.566 45.100 0.141 0.000 0.986 549 G HN 0.533 nan 8.290 nan 0.000 0.512 550 E N 1.200 121.491 120.200 0.151 0.000 2.148 550 E HA 0.513 4.860 4.350 -0.004 0.000 0.308 550 E C 0.046 176.696 176.600 0.084 0.000 1.278 550 E CA 0.292 56.776 56.400 0.141 0.000 1.368 550 E CB 0.246 30.055 29.700 0.182 0.000 1.229 550 E HN 0.755 nan 8.360 nan 0.000 0.494 551 A N -0.028 122.827 122.820 0.058 0.000 2.586 551 A HA 0.306 4.623 4.320 -0.004 0.000 0.291 551 A C 0.449 178.047 177.584 0.022 0.000 1.062 551 A CA -0.697 51.362 52.037 0.037 0.000 0.666 551 A CB 1.164 20.185 19.000 0.034 0.000 1.281 551 A HN 0.131 nan 8.150 nan 0.000 0.421 552 S N 0.139 115.848 115.700 0.016 0.000 2.515 552 S HA 0.063 4.531 4.470 -0.004 0.000 0.231 552 S C 0.911 175.507 174.600 -0.006 0.000 0.987 552 S CA 1.435 59.644 58.200 0.014 0.000 0.936 552 S CB -0.407 62.804 63.200 0.018 0.000 0.766 552 S HN 1.203 nan 8.310 nan 0.000 0.528 553 T N 0.471 115.011 114.554 -0.024 0.000 2.823 553 T HA 0.677 5.025 4.350 -0.004 0.000 0.279 553 T C -0.501 174.148 174.700 -0.084 0.000 0.998 553 T CA -0.841 61.214 62.100 -0.075 0.000 0.994 553 T CB 1.223 70.048 68.868 -0.071 0.000 0.960 553 T HN 0.011 nan 8.240 nan 0.000 0.448 554 L N 3.129 124.245 121.223 -0.178 0.000 2.295 554 L HA 0.575 4.912 4.340 -0.004 0.000 0.285 554 L C 0.576 177.354 176.870 -0.153 0.000 1.035 554 L CA -0.943 53.803 54.840 -0.157 0.000 0.806 554 L CB 1.676 43.567 42.059 -0.280 0.000 1.214 554 L HN 0.927 nan 8.230 nan 0.000 0.426 555 S N 3.169 118.848 115.700 -0.035 0.000 2.489 555 S HA 0.714 5.182 4.470 -0.004 0.000 0.291 555 S C -0.553 174.022 174.600 -0.042 0.000 1.151 555 S CA -0.753 57.406 58.200 -0.069 0.000 1.082 555 S CB 1.450 64.698 63.200 0.080 0.000 1.019 555 S HN 0.452 nan 8.310 nan 0.000 0.492 556 I N 2.575 123.015 120.570 -0.217 0.000 2.330 556 I HA 0.361 4.528 4.170 -0.004 0.000 0.289 556 I C -1.141 174.815 176.117 -0.269 0.000 1.001 556 I CA -0.504 60.718 61.300 -0.130 0.000 1.193 556 I CB 0.845 38.770 38.000 -0.126 0.000 1.345 556 I HN 0.663 nan 8.210 nan 0.000 0.461 557 W N 4.999 126.268 121.300 -0.052 0.000 2.429 557 W HA 0.297 4.955 4.660 -0.005 0.000 0.314 557 W C 0.093 176.591 176.519 -0.035 0.000 1.062 557 W CA -0.483 56.838 57.345 -0.040 0.000 1.211 557 W CB 0.806 30.245 29.460 -0.034 0.000 1.305 557 W HN 0.325 nan 8.180 nan 0.000 0.476 558 D N 3.169 123.651 120.400 0.136 0.000 2.343 558 D HA 0.116 4.754 4.640 -0.004 0.000 0.255 558 D C 0.497 176.882 176.300 0.140 0.000 1.187 558 D CA 0.267 54.326 54.000 0.098 0.000 0.875 558 D CB 1.105 41.930 40.800 0.041 0.000 1.136 558 D HN 0.441 nan 8.370 nan 0.000 0.469 559 L N 2.509 123.795 121.223 0.106 0.000 2.554 559 L HA 0.285 4.623 4.340 -0.004 0.000 0.225 559 L C 1.206 178.117 176.870 0.067 0.000 1.104 559 L CA -0.293 54.604 54.840 0.095 0.000 0.866 559 L CB -0.084 42.026 42.059 0.084 0.000 1.047 559 L HN 0.333 nan 8.230 nan 0.000 0.468 560 A N 1.394 124.249 122.820 0.058 0.000 2.520 560 A HA 0.481 4.798 4.320 -0.004 0.000 0.245 560 A C 0.857 178.466 177.584 0.042 0.000 1.072 560 A CA 0.072 52.136 52.037 0.046 0.000 0.761 560 A CB 0.026 19.050 19.000 0.039 0.000 1.004 560 A HN 0.279 nan 8.150 nan 0.000 0.499 561 A N 4.554 127.395 122.820 0.036 0.000 2.492 561 A HA 0.428 4.746 4.320 -0.004 0.000 0.236 561 A C -0.555 177.045 177.584 0.026 0.000 1.078 561 A CA -0.264 51.791 52.037 0.030 0.000 0.773 561 A CB -0.782 18.235 19.000 0.028 0.000 1.023 561 A HN 0.773 nan 8.150 nan 0.000 0.504 562 P HA 0.023 nan 4.420 nan 0.000 0.201 562 P C 0.159 177.466 177.300 0.011 0.000 0.995 562 P CA 1.169 64.278 63.100 0.016 0.000 0.866 562 P CB -0.239 31.469 31.700 0.012 0.000 0.652 563 T N -0.331 114.228 114.554 0.009 0.000 3.316 563 T HA -0.046 4.302 4.350 -0.004 0.000 0.428 563 T C -2.696 172.041 174.700 0.062 0.000 0.768 563 T CA -0.350 61.768 62.100 0.029 0.000 2.252 563 T CB -1.517 67.367 68.868 0.027 0.000 1.703 563 T HN 0.135 nan 8.240 nan 0.000 0.702 564 P HA 0.379 nan 4.420 nan 0.000 0.271 564 P C -0.023 177.463 177.300 0.310 0.000 1.233 564 P CA -0.137 63.063 63.100 0.167 0.000 0.764 564 P CB 0.469 32.234 31.700 0.109 0.000 0.825 565 R N 2.717 123.394 120.500 0.295 0.000 2.807 565 R HA 0.667 5.005 4.340 -0.004 0.000 0.276 565 R C -0.679 175.582 176.300 -0.065 0.000 0.979 565 R CA -1.177 55.028 56.100 0.174 0.000 0.928 565 R CB 1.025 31.349 30.300 0.040 0.000 1.191 565 R HN 0.252 nan 8.270 nan 0.000 0.471 566 I N 2.242 122.485 120.570 -0.545 0.000 2.533 566 I HA 0.031 4.198 4.170 -0.004 0.000 0.284 566 I C 0.791 176.645 176.117 -0.439 0.000 1.109 566 I CA 0.323 61.070 61.300 -0.920 0.000 1.412 566 I CB 0.787 38.143 38.000 -1.073 0.000 1.396 566 I HN 0.921 nan 8.210 nan 0.000 0.543 567 K N 6.324 126.497 120.400 -0.379 0.000 2.306 567 K HA 0.471 4.788 4.320 -0.004 0.000 0.200 567 K C 0.028 176.505 176.600 -0.204 0.000 1.083 567 K CA 0.488 56.648 56.287 -0.211 0.000 0.959 567 K CB 0.439 32.858 32.500 -0.136 0.000 0.994 567 K HN 0.699 nan 8.250 nan 0.000 0.492 568 A N 0.486 123.157 122.820 -0.249 0.000 2.599 568 A HA 0.527 4.844 4.320 -0.004 0.000 0.290 568 A C -1.807 175.625 177.584 -0.253 0.000 1.101 568 A CA -0.815 51.093 52.037 -0.214 0.000 0.674 568 A CB 1.397 20.299 19.000 -0.163 0.000 1.277 568 A HN 0.187 nan 8.150 nan 0.000 0.419 569 E N 0.123 120.187 120.200 -0.226 0.000 2.266 569 E HA 0.585 4.933 4.350 -0.004 0.000 0.268 569 E C -1.531 174.889 176.600 -0.300 0.000 0.879 569 E CA -0.602 55.652 56.400 -0.244 0.000 0.762 569 E CB 2.245 31.827 29.700 -0.197 0.000 1.199 569 E HN 0.517 nan 8.360 nan 0.000 0.422 570 L N 2.101 123.055 121.223 -0.447 0.000 2.287 570 L HA 0.416 4.753 4.340 -0.004 0.000 0.287 570 L C -0.323 176.201 176.870 -0.576 0.000 1.022 570 L CA -0.582 53.790 54.840 -0.781 0.000 0.814 570 L CB 1.580 42.739 42.059 -1.501 0.000 1.217 570 L HN 0.413 nan 8.230 nan 0.000 0.420 571 T N 1.348 115.723 114.554 -0.298 0.000 2.756 571 T HA 0.332 4.679 4.350 -0.004 0.000 0.290 571 T C 0.232 175.033 174.700 0.168 0.000 0.985 571 T CA -0.515 61.548 62.100 -0.062 0.000 0.955 571 T CB 1.278 70.137 68.868 -0.015 0.000 0.930 571 T HN 0.712 nan 8.240 nan 0.000 0.451 572 S N 1.914 117.728 115.700 0.190 0.000 2.730 572 S HA 0.431 4.899 4.470 -0.004 0.000 0.284 572 S C 1.194 175.874 174.600 0.133 0.000 1.153 572 S CA -0.487 57.892 58.200 0.298 0.000 0.995 572 S CB 1.216 64.618 63.200 0.335 0.000 1.058 572 S HN 0.560 nan 8.310 nan 0.000 0.552 573 S N -0.022 115.734 115.700 0.093 0.000 2.556 573 S HA 0.450 4.917 4.470 -0.004 0.000 0.216 573 S C 0.722 175.340 174.600 0.031 0.000 0.970 573 S CA -0.108 58.120 58.200 0.047 0.000 0.912 573 S CB -0.500 62.716 63.200 0.027 0.000 0.790 573 S HN 1.113 nan 8.310 nan 0.000 0.504 574 A N 2.979 125.820 122.820 0.035 0.000 2.440 574 A HA 0.543 4.861 4.320 -0.004 0.000 0.251 574 A C -1.253 176.331 177.584 0.000 0.000 1.089 574 A CA -1.421 50.620 52.037 0.007 0.000 0.779 574 A CB 0.112 19.109 19.000 -0.004 0.000 1.022 574 A HN 0.171 nan 8.150 nan 0.000 0.492 575 P HA 0.010 nan 4.420 nan 0.000 0.218 575 P C 0.241 177.530 177.300 -0.019 0.000 1.148 575 P CA 2.024 65.121 63.100 -0.005 0.000 0.822 575 P CB 0.233 31.935 31.700 0.004 0.000 0.784 576 A N -2.207 120.562 122.820 -0.086 0.000 2.572 576 A HA 0.547 4.864 4.320 -0.004 0.000 0.295 576 A C -1.271 176.193 177.584 -0.201 0.000 1.072 576 A CA -0.543 51.428 52.037 -0.111 0.000 0.691 576 A CB 0.924 19.873 19.000 -0.085 0.000 1.291 576 A HN 0.093 nan 8.150 nan 0.000 0.404 577 C N 1.240 120.497 119.300 -0.073 0.000 2.295 577 C HA 0.716 5.174 4.460 -0.004 0.000 0.331 577 C C 0.374 175.431 174.990 0.111 0.000 1.280 577 C CA -0.337 58.666 59.018 -0.024 0.000 1.746 577 C CB -0.993 26.783 27.740 0.059 0.000 2.328 577 C HN 0.832 nan 8.230 nan 0.000 0.521 578 Y N 3.420 123.770 120.300 0.083 0.000 2.481 578 Y HA 0.419 4.966 4.550 -0.005 0.000 0.258 578 Y C 1.240 177.186 175.900 0.076 0.000 1.103 578 Y CA 0.097 58.240 58.100 0.071 0.000 1.287 578 Y CB 0.361 38.861 38.460 0.066 0.000 1.108 578 Y HN 0.850 nan 8.280 nan 0.000 0.529 579 A N 0.489 123.453 122.820 0.240 0.000 2.605 579 A HA 0.681 4.998 4.320 -0.004 0.000 0.294 579 A C -1.848 175.843 177.584 0.177 0.000 1.062 579 A CA -0.569 51.579 52.037 0.185 0.000 0.682 579 A CB 0.990 20.096 19.000 0.176 0.000 1.278 579 A HN 0.123 nan 8.150 nan 0.000 0.410 580 L N 0.374 121.698 121.223 0.167 0.000 2.350 580 L HA 0.948 5.286 4.340 -0.004 0.000 0.260 580 L C 0.112 177.101 176.870 0.198 0.000 1.015 580 L CA -0.710 54.241 54.840 0.186 0.000 0.821 580 L CB 2.378 44.528 42.059 0.152 0.000 1.370 580 L HN 1.161 nan 8.230 nan 0.000 0.416 581 A N 2.051 125.029 122.820 0.262 0.000 2.520 581 A HA 0.814 5.132 4.320 -0.004 0.000 0.298 581 A C -1.463 176.345 177.584 0.374 0.000 1.051 581 A CA -0.425 51.776 52.037 0.273 0.000 0.690 581 A CB 1.543 20.674 19.000 0.219 0.000 1.281 581 A HN 0.401 nan 8.150 nan 0.000 0.402 582 I N 1.906 122.647 120.570 0.284 0.000 2.493 582 I HA 0.402 4.569 4.170 -0.004 0.000 0.298 582 I C 1.019 177.314 176.117 0.295 0.000 0.998 582 I CA -0.373 61.076 61.300 0.248 0.000 1.137 582 I CB 1.545 39.636 38.000 0.152 0.000 1.310 582 I HN 0.811 nan 8.210 nan 0.000 0.445 583 S N 6.500 122.383 115.700 0.304 0.000 2.579 583 S HA 0.227 4.694 4.470 -0.004 0.000 0.275 583 S C -1.596 173.106 174.600 0.171 0.000 1.345 583 S CA -0.755 57.625 58.200 0.300 0.000 1.031 583 S CB 0.441 63.795 63.200 0.257 0.000 0.892 583 S HN 0.540 nan 8.310 nan 0.000 0.529 584 P HA -0.092 nan 4.420 nan 0.000 0.220 584 P C 0.543 177.891 177.300 0.080 0.000 1.148 584 P CA 1.277 64.437 63.100 0.099 0.000 0.803 584 P CB -0.333 31.414 31.700 0.079 0.000 0.782 585 D N -1.659 118.787 120.400 0.077 0.000 2.363 585 D HA -0.004 4.633 4.640 -0.004 0.000 0.226 585 D C 0.551 176.880 176.300 0.049 0.000 1.020 585 D CA 0.116 54.149 54.000 0.055 0.000 0.892 585 D CB -0.632 40.196 40.800 0.046 0.000 0.900 585 D HN -0.086 nan 8.370 nan 0.000 0.531 586 S N -1.312 114.426 115.700 0.064 0.000 3.127 586 S HA -0.246 4.222 4.470 -0.004 0.000 0.281 586 S C 1.145 175.767 174.600 0.037 0.000 1.293 586 S CA 1.251 59.483 58.200 0.053 0.000 1.156 586 S CB -1.271 61.953 63.200 0.039 0.000 1.389 586 S HN 0.556 nan 8.310 nan 0.000 0.672 587 K N -0.171 120.247 120.400 0.031 0.000 2.262 587 K HA 0.242 4.559 4.320 -0.004 0.000 0.200 587 K C 0.392 176.992 176.600 -0.001 0.000 1.049 587 K CA 0.802 57.097 56.287 0.014 0.000 0.979 587 K CB 0.432 32.936 32.500 0.008 0.000 0.773 587 K HN 0.275 nan 8.250 nan 0.000 0.474 588 V N 0.493 120.388 119.914 -0.032 0.000 2.789 588 V HA 0.198 4.315 4.120 -0.004 0.000 0.311 588 V C -1.081 174.919 176.094 -0.157 0.000 1.073 588 V CA -1.160 61.053 62.300 -0.145 0.000 0.921 588 V CB 2.074 33.718 31.823 -0.298 0.000 1.009 588 V HN 0.206 nan 8.190 nan 0.000 0.426 589 C N 5.584 124.801 119.300 -0.138 0.000 2.351 589 C HA 0.746 5.203 4.460 -0.004 0.000 0.326 589 C C -0.623 174.288 174.990 -0.132 0.000 1.272 589 C CA -0.741 58.256 59.018 -0.036 0.000 1.650 589 C CB -0.279 27.504 27.740 0.071 0.000 2.257 589 C HN 0.668 nan 8.230 nan 0.000 0.505 590 F N 4.108 124.159 119.950 0.168 0.000 2.415 590 F HA 0.497 5.021 4.527 -0.004 0.000 0.348 590 F C 0.744 176.648 175.800 0.174 0.000 1.119 590 F CA 0.040 58.133 58.000 0.156 0.000 1.069 590 F CB 1.579 40.661 39.000 0.137 0.000 1.124 590 F HN 0.582 nan 8.300 nan 0.000 0.472 591 S N 2.950 118.848 115.700 0.330 0.000 2.478 591 S HA 0.467 4.934 4.470 -0.004 0.000 0.312 591 S C -0.873 173.843 174.600 0.193 0.000 1.094 591 S CA -0.636 57.722 58.200 0.263 0.000 1.081 591 S CB 0.446 63.832 63.200 0.310 0.000 1.007 591 S HN 0.713 nan 8.310 nan 0.000 0.475 592 C N 5.503 124.903 119.300 0.166 0.000 2.442 592 C HA 0.417 4.874 4.460 -0.004 0.000 0.362 592 C C 0.764 175.777 174.990 0.039 0.000 1.242 592 C CA -0.829 58.263 59.018 0.123 0.000 1.741 592 C CB -1.990 25.844 27.740 0.158 0.000 2.378 592 C HN 0.866 nan 8.230 nan 0.000 0.549 593 C N 2.877 122.174 119.300 -0.005 0.000 2.398 593 C HA 0.315 4.772 4.460 -0.004 0.000 0.364 593 C C 1.957 176.809 174.990 -0.231 0.000 1.219 593 C CA -0.359 58.594 59.018 -0.109 0.000 2.312 593 C CB 1.145 28.864 27.740 -0.035 0.000 2.428 593 C HN 0.996 nan 8.230 nan 0.000 0.564 594 S N 0.502 115.941 115.700 -0.434 0.000 2.507 594 S HA -0.153 4.314 4.470 -0.004 0.000 0.235 594 S C 0.833 175.385 174.600 -0.080 0.000 0.988 594 S CA 1.487 59.400 58.200 -0.478 0.000 0.944 594 S CB -0.481 62.422 63.200 -0.496 0.000 0.762 594 S HN 0.915 nan 8.310 nan 0.000 0.526 595 D N -0.028 120.346 120.400 -0.043 0.000 2.339 595 D HA 0.315 4.952 4.640 -0.004 0.000 0.217 595 D C 1.418 177.763 176.300 0.075 0.000 1.050 595 D CA 0.520 54.538 54.000 0.029 0.000 0.856 595 D CB -0.500 40.313 40.800 0.020 0.000 0.922 595 D HN 0.505 nan 8.370 nan 0.000 0.518 596 G N -0.248 108.602 108.800 0.083 0.000 2.217 596 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.246 596 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.246 596 G C 0.127 175.138 174.900 0.186 0.000 0.990 596 G CA -0.159 45.040 45.100 0.164 0.000 0.627 596 G HN 0.379 nan 8.290 nan 0.000 0.522 597 N N 0.882 119.642 118.700 0.099 0.000 2.482 597 N HA 0.435 5.173 4.740 -0.004 0.000 0.260 597 N C 0.398 175.933 175.510 0.043 0.000 1.236 597 N CA 0.116 53.201 53.050 0.057 0.000 0.938 597 N CB 0.581 39.066 38.487 -0.003 0.000 1.128 597 N HN 0.226 nan 8.380 nan 0.000 0.448 598 I N 1.081 121.651 120.570 -0.001 0.000 2.330 598 I HA 0.289 4.457 4.170 -0.004 0.000 0.286 598 I C 0.408 176.484 176.117 -0.069 0.000 1.025 598 I CA -1.038 60.280 61.300 0.031 0.000 1.197 598 I CB 0.098 38.150 38.000 0.086 0.000 1.358 598 I HN 0.314 nan 8.210 nan 0.000 0.467 599 A N 6.807 129.592 122.820 -0.058 0.000 2.366 599 A HA 0.578 4.895 4.320 -0.004 0.000 0.272 599 A C -0.079 177.340 177.584 -0.275 0.000 1.135 599 A CA -0.325 51.560 52.037 -0.254 0.000 0.804 599 A CB 0.617 19.496 19.000 -0.201 0.000 1.064 599 A HN 0.491 nan 8.150 nan 0.000 0.499 600 V N 2.846 122.454 119.914 -0.510 0.000 2.334 600 V HA 0.275 4.392 4.120 -0.004 0.000 0.281 600 V C -0.978 174.799 176.094 -0.529 0.000 1.016 600 V CA -0.263 61.743 62.300 -0.490 0.000 0.832 600 V CB 0.479 32.012 31.823 -0.483 0.000 0.999 600 V HN 0.889 nan 8.190 nan 0.000 0.439 601 W N 2.719 123.856 121.300 -0.271 0.000 2.376 601 W HA 0.423 5.080 4.660 -0.004 0.000 0.312 601 W C 0.247 176.660 176.519 -0.176 0.000 1.060 601 W CA -0.496 56.739 57.345 -0.183 0.000 1.221 601 W CB 1.015 30.397 29.460 -0.129 0.000 1.281 601 W HN 0.485 nan 8.180 nan 0.000 0.456 602 D N 3.876 124.324 120.400 0.080 0.000 2.338 602 D HA 0.039 4.676 4.640 -0.004 0.000 0.255 602 D C 0.779 177.145 176.300 0.110 0.000 1.237 602 D CA 0.288 54.321 54.000 0.054 0.000 0.883 602 D CB 1.089 41.906 40.800 0.029 0.000 1.087 602 D HN 0.442 nan 8.370 nan 0.000 0.485 603 L N 3.448 124.722 121.223 0.086 0.000 2.109 603 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 603 L C 2.351 179.277 176.870 0.093 0.000 1.086 603 L CA 0.567 55.451 54.840 0.072 0.000 0.760 603 L CB -0.483 41.605 42.059 0.048 0.000 0.910 603 L HN 0.645 nan 8.230 nan 0.000 0.437 604 H N 1.510 120.581 119.070 0.002 0.000 2.289 604 H HA -0.186 4.367 4.556 -0.004 0.000 0.296 604 H C 1.399 176.725 175.328 -0.003 0.000 1.091 604 H CA 2.025 58.071 56.048 -0.004 0.000 1.274 604 H CB 0.272 30.032 29.762 -0.003 0.000 1.364 604 H HN 0.461 nan 8.280 nan 0.000 0.490 605 N N 0.181 118.853 118.700 -0.046 0.000 2.214 605 N HA -0.025 4.713 4.740 -0.004 0.000 0.214 605 N C -0.387 175.112 175.510 -0.018 0.000 1.132 605 N CA 0.093 53.080 53.050 -0.105 0.000 0.856 605 N CB 0.137 38.572 38.487 -0.085 0.000 1.020 605 N HN 0.228 nan 8.380 nan 0.000 0.509 606 Q N -0.723 119.096 119.800 0.032 0.000 2.451 606 Q HA -0.153 4.184 4.340 -0.004 0.000 0.305 606 Q C -1.076 175.062 176.000 0.232 0.000 1.345 606 Q CA 1.130 56.985 55.803 0.087 0.000 0.854 606 Q CB -2.415 26.311 28.738 -0.020 0.000 1.162 606 Q HN 0.449 nan 8.270 nan 0.000 0.440 607 T N 0.185 114.884 114.554 0.241 0.000 2.841 607 T HA 0.533 4.880 4.350 -0.004 0.000 0.283 607 T C -0.576 174.134 174.700 0.017 0.000 1.000 607 T CA -0.887 61.306 62.100 0.155 0.000 0.977 607 T CB 1.280 70.161 68.868 0.022 0.000 0.979 607 T HN 0.227 nan 8.240 nan 0.000 0.446 608 L N 5.352 126.349 121.223 -0.376 0.000 2.485 608 L HA 0.235 4.573 4.340 -0.004 0.000 0.279 608 L C 1.179 177.770 176.870 -0.465 0.000 1.124 608 L CA 0.230 54.550 54.840 -0.868 0.000 0.888 608 L CB 0.043 41.398 42.059 -1.173 0.000 1.217 608 L HN 0.636 nan 8.230 nan 0.000 0.464 609 V N 2.452 122.131 119.914 -0.391 0.000 3.174 609 V HA 0.360 4.477 4.120 -0.004 0.000 0.254 609 V C 0.909 176.823 176.094 -0.301 0.000 1.120 609 V CA 0.238 62.376 62.300 -0.269 0.000 1.114 609 V CB -0.510 31.204 31.823 -0.182 0.000 0.756 609 V HN 0.812 nan 8.190 nan 0.000 0.467 610 R N -0.015 120.236 120.500 -0.414 0.000 2.710 610 R HA 0.541 4.879 4.340 -0.004 0.000 0.270 610 R C -1.688 174.269 176.300 -0.573 0.000 1.021 610 R CA -0.532 55.286 56.100 -0.469 0.000 0.889 610 R CB 1.864 31.841 30.300 -0.537 0.000 1.243 610 R HN 0.406 nan 8.270 nan 0.000 0.464 611 Q N 3.244 122.712 119.800 -0.554 0.000 2.274 611 Q HA 0.310 4.647 4.340 -0.004 0.000 0.268 611 Q C -1.715 173.984 176.000 -0.502 0.000 1.015 611 Q CA -0.545 54.961 55.803 -0.495 0.000 0.775 611 Q CB 1.244 29.798 28.738 -0.307 0.000 1.256 611 Q HN 0.518 nan 8.270 nan 0.000 0.442 612 F N 3.011 122.765 119.950 -0.327 0.000 2.438 612 F HA 0.276 4.800 4.527 -0.005 0.000 0.360 612 F C 0.501 176.078 175.800 -0.373 0.000 1.118 612 F CA -0.296 57.367 58.000 -0.560 0.000 1.164 612 F CB 0.940 39.130 39.000 -1.350 0.000 1.131 612 F HN 0.367 nan 8.300 nan 0.000 0.527 613 Q N 1.954 121.795 119.800 0.069 0.000 2.282 613 Q HA 0.671 5.009 4.340 -0.004 0.000 0.260 613 Q C 0.506 176.714 176.000 0.347 0.000 0.964 613 Q CA -0.344 55.553 55.803 0.156 0.000 0.880 613 Q CB 2.321 31.116 28.738 0.095 0.000 1.286 613 Q HN 0.952 nan 8.270 nan 0.000 0.445 614 G N 0.554 109.546 108.800 0.319 0.000 4.432 614 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.158 614 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.158 614 G C -0.412 174.596 174.900 0.180 0.000 1.637 614 G CA -0.593 44.678 45.100 0.285 0.000 0.900 614 G HN 0.613 nan 8.290 nan 0.000 0.292 615 H N 2.199 121.448 119.070 0.299 0.000 3.140 615 H HA 0.164 4.717 4.556 -0.004 0.000 0.316 615 H C 1.404 176.823 175.328 0.151 0.000 0.986 615 H CA 1.476 57.651 56.048 0.212 0.000 1.397 615 H CB 1.176 31.078 29.762 0.233 0.000 1.377 615 H HN 0.471 nan 8.280 nan 0.000 0.585 616 T N -0.646 114.052 114.554 0.240 0.000 3.105 616 T HA 0.103 4.450 4.350 -0.004 0.000 0.253 616 T C 0.362 175.155 174.700 0.154 0.000 1.047 616 T CA -0.321 61.875 62.100 0.160 0.000 0.944 616 T CB 0.566 69.503 68.868 0.114 0.000 1.016 616 T HN 0.467 nan 8.240 nan 0.000 0.544 617 D N -0.140 120.373 120.400 0.189 0.000 2.752 617 D HA 0.472 5.110 4.640 -0.004 0.000 0.313 617 D C -0.106 176.303 176.300 0.182 0.000 1.225 617 D CA -0.433 53.667 54.000 0.166 0.000 0.976 617 D CB 1.553 42.444 40.800 0.152 0.000 1.443 617 D HN 0.177 nan 8.370 nan 0.000 0.515 618 G N -0.248 108.675 108.800 0.204 0.000 2.414 618 G HA2 0.446 4.404 3.960 -0.004 0.000 0.236 618 G HA3 0.446 4.404 3.960 -0.004 0.000 0.236 618 G C -0.158 174.844 174.900 0.170 0.000 1.293 618 G CA 0.346 45.595 45.100 0.249 0.000 0.869 618 G HN 0.437 nan 8.290 nan 0.000 0.556 619 A N 1.778 124.655 122.820 0.095 0.000 2.309 619 A HA 0.535 4.852 4.320 -0.004 0.000 0.290 619 A C 1.327 179.028 177.584 0.196 0.000 1.206 619 A CA 0.194 52.204 52.037 -0.045 0.000 0.850 619 A CB 0.717 19.677 19.000 -0.067 0.000 1.118 619 A HN 1.339 nan 8.150 nan 0.000 0.523 620 S N 0.595 116.382 115.700 0.144 0.000 2.497 620 S HA 0.224 4.691 4.470 -0.004 0.000 0.218 620 S C 0.647 175.343 174.600 0.161 0.000 1.023 620 S CA 0.545 58.864 58.200 0.199 0.000 0.913 620 S CB -1.039 62.263 63.200 0.169 0.000 0.800 620 S HN 1.642 nan 8.310 nan 0.000 0.505 621 C N -0.655 118.724 119.300 0.131 0.000 3.321 621 C HA 0.890 5.347 4.460 -0.004 0.000 0.329 621 C C -1.186 173.893 174.990 0.147 0.000 1.394 621 C CA -1.318 57.779 59.018 0.131 0.000 1.291 621 C CB 0.590 28.395 27.740 0.107 0.000 1.606 621 C HN 0.590 nan 8.230 nan 0.000 0.463 622 I N 0.709 121.368 120.570 0.149 0.000 2.771 622 I HA 0.641 4.809 4.170 -0.004 0.000 0.291 622 I C -2.263 173.938 176.117 0.141 0.000 1.527 622 I CA 0.323 61.719 61.300 0.160 0.000 1.024 622 I CB 1.969 40.056 38.000 0.144 0.000 1.388 622 I HN 1.003 nan 8.210 nan 0.000 0.447 623 D N 5.233 125.727 120.400 0.156 0.000 2.643 623 D HA 0.602 5.239 4.640 -0.004 0.000 0.283 623 D C -1.492 174.855 176.300 0.079 0.000 1.242 623 D CA -0.184 53.887 54.000 0.118 0.000 0.863 623 D CB 2.643 43.531 40.800 0.147 0.000 1.382 623 D HN 0.439 nan 8.370 nan 0.000 0.444 624 I N 0.946 121.514 120.570 -0.003 0.000 2.562 624 I HA 0.301 4.469 4.170 -0.004 0.000 0.301 624 I C 0.706 176.665 176.117 -0.262 0.000 1.003 624 I CA -0.801 60.441 61.300 -0.096 0.000 1.127 624 I CB 1.908 39.845 38.000 -0.104 0.000 1.304 624 I HN 0.349 nan 8.210 nan 0.000 0.446 625 S N 3.468 118.916 115.700 -0.419 0.000 2.584 625 S HA 0.021 4.489 4.470 -0.004 0.000 0.270 625 S C 1.119 175.372 174.600 -0.578 0.000 1.346 625 S CA -0.523 57.025 58.200 -1.087 0.000 1.018 625 S CB 0.613 63.402 63.200 -0.684 0.000 0.899 625 S HN 0.794 nan 8.310 nan 0.000 0.542 626 N N 1.604 120.011 118.700 -0.488 0.000 2.289 626 N HA -0.204 4.533 4.740 -0.004 0.000 0.184 626 N C 0.671 176.132 175.510 -0.082 0.000 1.016 626 N CA 1.540 54.510 53.050 -0.132 0.000 0.872 626 N CB -0.854 37.637 38.487 0.007 0.000 0.973 626 N HN 0.863 nan 8.380 nan 0.000 0.433 627 D N -1.089 119.257 120.400 -0.090 0.000 2.328 627 D HA 0.125 4.763 4.640 -0.004 0.000 0.226 627 D C 1.230 177.509 176.300 -0.036 0.000 1.066 627 D CA 0.435 54.412 54.000 -0.038 0.000 0.861 627 D CB -0.610 40.181 40.800 -0.015 0.000 0.912 627 D HN 0.370 nan 8.370 nan 0.000 0.521 628 G N 0.325 109.086 108.800 -0.065 0.000 2.166 628 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.260 628 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.260 628 G C 1.042 175.931 174.900 -0.018 0.000 0.986 628 G CA 1.227 46.306 45.100 -0.035 0.000 0.683 628 G HN 0.644 nan 8.290 nan 0.000 0.527 629 T N -3.479 111.054 114.554 -0.034 0.000 3.014 629 T HA 0.446 4.794 4.350 -0.004 0.000 0.250 629 T C 0.797 175.477 174.700 -0.033 0.000 1.060 629 T CA 0.858 62.951 62.100 -0.012 0.000 1.040 629 T CB 0.656 69.522 68.868 -0.003 0.000 0.971 629 T HN 0.431 nan 8.240 nan 0.000 0.497 630 K N 0.579 120.940 120.400 -0.065 0.000 2.371 630 K HA 0.653 4.970 4.320 -0.004 0.000 0.251 630 K C -1.767 174.752 176.600 -0.134 0.000 0.934 630 K CA -0.958 55.263 56.287 -0.111 0.000 0.798 630 K CB 2.568 35.023 32.500 -0.075 0.000 1.204 630 K HN 0.008 nan 8.250 nan 0.000 0.427 631 L N 1.973 123.060 121.223 -0.226 0.000 2.322 631 L HA 0.513 4.851 4.340 -0.004 0.000 0.279 631 L C -1.685 175.107 176.870 -0.129 0.000 1.036 631 L CA -0.063 54.666 54.840 -0.186 0.000 0.807 631 L CB 0.681 42.518 42.059 -0.371 0.000 1.226 631 L HN 0.542 nan 8.230 nan 0.000 0.433 632 W N 3.019 124.355 121.300 0.060 0.000 2.739 632 W HA 0.670 5.327 4.660 -0.005 0.000 0.331 632 W C -0.591 176.049 176.519 0.201 0.000 1.049 632 W CA -0.378 57.057 57.345 0.151 0.000 1.234 632 W CB 2.218 31.770 29.460 0.153 0.000 1.404 632 W HN 0.612 nan 8.180 nan 0.000 0.477 633 T N 0.010 114.862 114.554 0.496 0.000 2.906 633 T HA 0.890 5.237 4.350 -0.004 0.000 0.295 633 T C -0.373 174.588 174.700 0.434 0.000 1.061 633 T CA -0.853 61.524 62.100 0.462 0.000 1.000 633 T CB 1.921 71.161 68.868 0.620 0.000 1.103 633 T HN 0.610 nan 8.240 nan 0.000 0.486 634 G N -0.606 108.337 108.800 0.239 0.000 2.481 634 G HA2 0.766 4.724 3.960 -0.004 0.000 0.315 634 G HA3 0.766 4.724 3.960 -0.004 0.000 0.315 634 G C -0.472 174.408 174.900 -0.034 0.000 1.231 634 G CA -0.766 44.435 45.100 0.167 0.000 0.968 634 G HN 1.069 nan 8.290 nan 0.000 0.482 635 G N -0.646 108.174 108.800 0.033 0.000 2.642 635 G HA2 0.476 4.434 3.960 -0.004 0.000 0.293 635 G HA3 0.476 4.434 3.960 -0.004 0.000 0.293 635 G C 0.418 175.345 174.900 0.046 0.000 1.341 635 G CA -0.785 44.284 45.100 -0.051 0.000 0.916 635 G HN 0.561 nan 8.290 nan 0.000 0.474 636 L N 0.338 121.607 121.223 0.076 0.000 2.599 636 L HA 0.110 4.447 4.340 -0.004 0.000 0.230 636 L C 1.502 178.433 176.870 0.101 0.000 1.141 636 L CA 0.404 55.294 54.840 0.083 0.000 0.877 636 L CB 0.018 42.164 42.059 0.146 0.000 1.009 636 L HN 0.665 nan 8.230 nan 0.000 0.447 637 D N -1.607 118.884 120.400 0.152 0.000 2.325 637 D HA -0.089 4.548 4.640 -0.004 0.000 0.234 637 D C 0.193 176.581 176.300 0.147 0.000 1.122 637 D CA -0.157 53.938 54.000 0.157 0.000 0.850 637 D CB -0.316 40.605 40.800 0.202 0.000 0.921 637 D HN 0.086 nan 8.370 nan 0.000 0.513 638 N N -0.386 118.389 118.700 0.125 0.000 2.782 638 N HA -0.156 4.581 4.740 -0.004 0.000 0.251 638 N C -0.583 175.091 175.510 0.274 0.000 1.101 638 N CA 1.476 54.616 53.050 0.149 0.000 0.764 638 N CB -2.306 36.260 38.487 0.132 0.000 1.122 638 N HN 0.663 nan 8.380 nan 0.000 0.561 639 T N -3.933 110.796 114.554 0.292 0.000 2.908 639 T HA 0.759 5.106 4.350 -0.004 0.000 0.290 639 T C -0.057 174.894 174.700 0.419 0.000 1.034 639 T CA -0.795 61.510 62.100 0.342 0.000 1.010 639 T CB 2.723 71.707 68.868 0.194 0.000 1.068 639 T HN -0.102 nan 8.240 nan 0.000 0.481 640 V N 2.176 122.366 119.914 0.461 0.000 2.513 640 V HA 0.610 4.727 4.120 -0.004 0.000 0.299 640 V C -0.012 176.238 176.094 0.260 0.000 1.035 640 V CA -0.873 61.679 62.300 0.421 0.000 0.889 640 V CB 1.557 33.654 31.823 0.457 0.000 0.988 640 V HN 0.851 nan 8.190 nan 0.000 0.440 641 R N 2.428 122.999 120.500 0.118 0.000 2.670 641 R HA 0.661 4.999 4.340 -0.004 0.000 0.289 641 R C -0.547 175.365 176.300 -0.648 0.000 0.965 641 R CA -0.460 55.411 56.100 -0.382 0.000 0.899 641 R CB 2.220 32.083 30.300 -0.729 0.000 1.173 641 R HN 0.821 nan 8.270 nan 0.000 0.456 642 S N 0.931 115.982 115.700 -1.082 0.000 2.549 642 S HA 0.651 5.118 4.470 -0.004 0.000 0.297 642 S C -1.087 172.816 174.600 -1.163 0.000 1.115 642 S CA -0.803 56.539 58.200 -1.430 0.000 1.059 642 S CB 0.983 63.046 63.200 -1.895 0.000 1.046 642 S HN 0.530 nan 8.310 nan 0.000 0.506 643 W N 0.295 121.182 121.300 -0.689 0.000 2.998 643 W HA 0.387 5.044 4.660 -0.003 0.000 0.335 643 W C -0.972 175.259 176.519 -0.481 0.000 1.110 643 W CA -0.718 56.273 57.345 -0.590 0.000 1.230 643 W CB 1.174 30.080 29.460 -0.923 0.000 1.405 643 W HN 0.731 nan 8.180 nan 0.000 0.493 644 D N 2.439 122.784 120.400 -0.091 0.000 2.338 644 D HA 0.137 4.775 4.640 -0.004 0.000 0.255 644 D C 0.943 177.260 176.300 0.029 0.000 1.237 644 D CA 0.223 54.197 54.000 -0.042 0.000 0.883 644 D CB 0.979 41.774 40.800 -0.008 0.000 1.087 644 D HN 0.448 nan 8.370 nan 0.000 0.485 645 L N 3.988 125.230 121.223 0.032 0.000 2.131 645 L HA -0.157 4.180 4.340 -0.004 0.000 0.210 645 L C 2.565 179.549 176.870 0.189 0.000 1.092 645 L CA 0.882 55.821 54.840 0.166 0.000 0.759 645 L CB -0.441 41.704 42.059 0.142 0.000 0.903 645 L HN 0.563 nan 8.230 nan 0.000 0.435 646 R N 0.298 120.866 120.500 0.114 0.000 2.057 646 R HA -0.124 4.213 4.340 -0.004 0.000 0.229 646 R C 1.728 178.087 176.300 0.099 0.000 1.136 646 R CA 1.357 57.512 56.100 0.093 0.000 0.952 646 R CB -0.481 29.854 30.300 0.058 0.000 0.848 646 R HN 0.322 nan 8.270 nan 0.000 0.430 647 E N -0.162 120.097 120.200 0.098 0.000 2.250 647 E HA 0.077 4.424 4.350 -0.004 0.000 0.192 647 E C 0.762 177.453 176.600 0.151 0.000 0.986 647 E CA 0.562 57.018 56.400 0.094 0.000 0.849 647 E CB 0.417 30.155 29.700 0.063 0.000 0.797 647 E HN 0.699 nan 8.360 nan 0.000 0.482 648 G N 1.987 110.942 108.800 0.258 0.000 2.175 648 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.244 648 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.244 648 G C 0.201 175.375 174.900 0.455 0.000 0.982 648 G CA 0.344 45.733 45.100 0.482 0.000 0.641 648 G HN 0.276 nan 8.290 nan 0.000 0.527 649 R N 0.304 120.960 120.500 0.261 0.000 2.486 649 R HA 0.647 4.984 4.340 -0.004 0.000 0.286 649 R C 0.037 176.427 176.300 0.150 0.000 0.999 649 R CA -0.772 55.454 56.100 0.209 0.000 0.993 649 R CB 1.105 31.455 30.300 0.083 0.000 1.084 649 R HN 0.260 nan 8.270 nan 0.000 0.487 650 Q N 2.211 122.049 119.800 0.064 0.000 2.311 650 Q HA 0.026 4.364 4.340 -0.004 0.000 0.272 650 Q C 0.046 175.834 176.000 -0.353 0.000 1.012 650 Q CA 0.049 55.586 55.803 -0.443 0.000 0.891 650 Q CB 0.883 29.206 28.738 -0.691 0.000 1.201 650 Q HN 0.789 nan 8.270 nan 0.000 0.391 651 L N 2.219 123.166 121.223 -0.460 0.000 2.356 651 L HA 0.148 4.485 4.340 -0.004 0.000 0.193 651 L C 0.589 177.260 176.870 -0.332 0.000 1.087 651 L CA 0.444 55.085 54.840 -0.331 0.000 0.817 651 L CB 0.195 42.068 42.059 -0.310 0.000 1.035 651 L HN 0.624 nan 8.230 nan 0.000 0.482 652 Q N -0.415 119.133 119.800 -0.421 0.000 2.416 652 Q HA 0.504 4.842 4.340 -0.004 0.000 0.279 652 Q C -1.137 174.657 176.000 -0.343 0.000 1.101 652 Q CA -0.485 55.129 55.803 -0.315 0.000 0.830 652 Q CB 2.669 31.303 28.738 -0.173 0.000 1.402 652 Q HN 0.004 nan 8.270 nan 0.000 0.445 653 Q N 0.726 120.356 119.800 -0.284 0.000 2.284 653 Q HA 0.294 4.632 4.340 -0.004 0.000 0.269 653 Q C -1.780 174.071 176.000 -0.247 0.000 1.026 653 Q CA -0.439 55.241 55.803 -0.206 0.000 0.831 653 Q CB 1.504 30.110 28.738 -0.221 0.000 1.322 653 Q HN 0.665 nan 8.270 nan 0.000 0.419 654 H N 3.025 122.063 119.070 -0.052 0.000 2.539 654 H HA 0.307 4.861 4.556 -0.003 0.000 0.332 654 H C -1.170 174.062 175.328 -0.161 0.000 1.031 654 H CA -0.714 55.249 56.048 -0.140 0.000 1.206 654 H CB 1.607 31.333 29.762 -0.059 0.000 1.446 654 H HN 0.598 nan 8.280 nan 0.000 0.496 655 D N 4.033 124.309 120.400 -0.207 0.000 2.233 655 D HA 0.226 4.863 4.640 -0.004 0.000 0.240 655 D C -0.121 176.001 176.300 -0.297 0.000 1.074 655 D CA -0.025 53.906 54.000 -0.115 0.000 0.838 655 D CB 1.316 42.058 40.800 -0.096 0.000 1.124 655 D HN 0.256 nan 8.370 nan 0.000 0.475 656 F N -0.405 119.567 119.950 0.036 0.000 2.613 656 F HA 0.232 4.758 4.527 -0.003 0.000 0.342 656 F C 1.936 177.738 175.800 0.003 0.000 1.066 656 F CA -0.864 57.146 58.000 0.017 0.000 1.002 656 F CB 1.054 40.056 39.000 0.004 0.000 1.319 656 F HN 0.137 nan 8.300 nan 0.000 0.495 657 T N -3.198 111.486 114.554 0.217 0.000 3.107 657 T HA 0.264 4.612 4.350 -0.004 0.000 0.249 657 T C 0.162 174.910 174.700 0.079 0.000 1.096 657 T CA 0.434 62.600 62.100 0.109 0.000 1.012 657 T CB -0.544 68.371 68.868 0.078 0.000 0.977 657 T HN 0.541 nan 8.240 nan 0.000 0.527 658 S N -0.202 115.544 115.700 0.076 0.000 2.671 658 S HA 0.505 4.972 4.470 -0.004 0.000 0.277 658 S C -1.278 173.262 174.600 -0.100 0.000 1.165 658 S CA -1.184 57.002 58.200 -0.023 0.000 0.822 658 S CB 1.443 64.607 63.200 -0.059 0.000 1.150 658 S HN 0.312 nan 8.310 nan 0.000 0.479 659 Q N 0.176 119.842 119.800 -0.223 0.000 2.373 659 Q HA 0.424 4.761 4.340 -0.004 0.000 0.255 659 Q C -0.885 174.758 176.000 -0.595 0.000 0.980 659 Q CA -0.173 55.417 55.803 -0.355 0.000 0.882 659 Q CB 0.434 28.909 28.738 -0.438 0.000 1.249 659 Q HN 0.547 nan 8.270 nan 0.000 0.438 660 I N 1.652 121.957 120.570 -0.442 0.000 2.342 660 I HA 0.071 4.238 4.170 -0.004 0.000 0.291 660 I C 0.038 175.946 176.117 -0.348 0.000 1.010 660 I CA 0.501 61.557 61.300 -0.407 0.000 1.308 660 I CB 0.493 38.367 38.000 -0.209 0.000 1.400 660 I HN 0.652 nan 8.210 nan 0.000 0.488 661 F N 2.334 122.229 119.950 -0.091 0.000 2.653 661 F HA 0.180 4.705 4.527 -0.003 0.000 0.288 661 F C 0.882 176.644 175.800 -0.063 0.000 1.121 661 F CA -0.146 57.805 58.000 -0.082 0.000 1.384 661 F CB 0.428 39.371 39.000 -0.096 0.000 1.115 661 F HN 0.534 nan 8.300 nan 0.000 0.599 662 S N 0.675 116.427 115.700 0.088 0.000 2.579 662 S HA 0.762 5.229 4.470 -0.004 0.000 0.272 662 S C -1.301 173.295 174.600 -0.006 0.000 1.141 662 S CA -0.814 57.414 58.200 0.047 0.000 0.843 662 S CB 2.526 65.749 63.200 0.038 0.000 1.122 662 S HN 0.140 nan 8.310 nan 0.000 0.468 663 L N -2.016 119.215 121.223 0.012 0.000 2.710 663 L HA 1.047 5.384 4.340 -0.004 0.000 0.260 663 L C -0.640 176.245 176.870 0.025 0.000 0.993 663 L CA -0.263 54.574 54.840 -0.006 0.000 0.877 663 L CB 1.275 43.356 42.059 0.037 0.000 1.461 663 L HN 1.264 nan 8.230 nan 0.000 0.413 664 G N 0.368 109.178 108.800 0.017 0.000 2.753 664 G HA2 0.491 4.449 3.960 -0.004 0.000 0.297 664 G HA3 0.491 4.449 3.960 -0.004 0.000 0.297 664 G C -2.512 172.472 174.900 0.141 0.000 1.430 664 G CA -0.545 44.633 45.100 0.130 0.000 1.040 664 G HN 0.818 nan 8.290 nan 0.000 0.530 665 Y N 1.739 121.986 120.300 -0.088 0.000 2.326 665 Y HA 0.425 4.972 4.550 -0.005 0.000 0.337 665 Y C 0.990 176.483 175.900 -0.678 0.000 1.023 665 Y CA -0.660 57.236 58.100 -0.340 0.000 1.143 665 Y CB 1.145 39.432 38.460 -0.289 0.000 1.183 665 Y HN 0.690 nan 8.280 nan 0.000 0.485 666 C N 10.133 128.743 119.300 -1.151 0.000 2.592 666 C HA 0.069 4.527 4.460 -0.004 0.000 0.408 666 C C -0.963 173.730 174.990 -0.496 0.000 1.436 666 C CA -1.420 56.733 59.018 -1.443 0.000 1.595 666 C CB -0.105 27.051 27.740 -0.974 0.000 2.487 666 C HN 0.777 nan 8.230 nan 0.000 0.610 667 P HA -0.054 nan 4.420 nan 0.000 0.228 667 P C 1.096 178.361 177.300 -0.057 0.000 1.151 667 P CA 1.721 64.743 63.100 -0.131 0.000 0.770 667 P CB -0.243 31.396 31.700 -0.103 0.000 0.786 668 T N -4.656 109.852 114.554 -0.077 0.000 3.105 668 T HA 0.499 4.846 4.350 -0.004 0.000 0.253 668 T C 0.895 175.600 174.700 0.008 0.000 1.047 668 T CA 0.107 62.202 62.100 -0.007 0.000 0.944 668 T CB -0.268 68.611 68.868 0.018 0.000 1.016 668 T HN 0.315 nan 8.240 nan 0.000 0.544 669 G N 1.090 109.885 108.800 -0.009 0.000 2.603 669 G HA2 0.044 4.001 3.960 -0.004 0.000 0.686 669 G HA3 0.044 4.001 3.960 -0.004 0.000 0.686 669 G C -0.021 174.785 174.900 -0.157 0.000 1.286 669 G CA 0.322 45.433 45.100 0.018 0.000 0.871 669 G HN 0.394 nan 8.290 nan 0.000 0.568 670 E N -2.525 117.511 120.200 -0.273 0.000 4.756 670 E HA -0.218 4.129 4.350 -0.004 0.000 0.242 670 E C 0.017 176.067 176.600 -0.916 0.000 0.834 670 E CA 2.062 58.126 56.400 -0.560 0.000 2.024 670 E CB -1.154 28.194 29.700 -0.588 0.000 1.768 670 E HN 0.916 nan 8.360 nan 0.000 0.481 671 W N 0.742 121.777 121.300 -0.442 0.000 2.839 671 W HA 0.641 5.298 4.660 -0.005 0.000 0.334 671 W C -0.792 175.282 176.519 -0.743 0.000 1.064 671 W CA -0.861 56.218 57.345 -0.443 0.000 1.236 671 W CB 1.250 30.546 29.460 -0.273 0.000 1.405 671 W HN 0.102 nan 8.180 nan 0.000 0.478 672 L N 3.441 124.426 121.223 -0.397 0.000 2.325 672 L HA 0.865 5.203 4.340 -0.004 0.000 0.281 672 L C -0.244 176.482 176.870 -0.241 0.000 1.004 672 L CA -0.486 54.058 54.840 -0.494 0.000 0.823 672 L CB 1.054 42.669 42.059 -0.740 0.000 1.236 672 L HN 0.513 nan 8.230 nan 0.000 0.415 673 A N 4.928 127.622 122.820 -0.210 0.000 2.301 673 A HA 0.783 5.101 4.320 -0.004 0.000 0.312 673 A C -1.054 176.372 177.584 -0.264 0.000 1.182 673 A CA -0.466 51.356 52.037 -0.358 0.000 0.826 673 A CB 1.050 19.512 19.000 -0.898 0.000 1.134 673 A HN 0.544 nan 8.150 nan 0.000 0.501 674 V N 1.702 121.468 119.914 -0.246 0.000 2.577 674 V HA 0.632 4.749 4.120 -0.004 0.000 0.303 674 V C 0.577 176.531 176.094 -0.234 0.000 1.042 674 V CA -0.299 61.862 62.300 -0.230 0.000 0.872 674 V CB 1.801 33.440 31.823 -0.306 0.000 0.998 674 V HN 1.179 nan 8.190 nan 0.000 0.423 675 G N 5.395 114.089 108.800 -0.177 0.000 2.322 675 G HA2 0.635 4.593 3.960 -0.004 0.000 0.309 675 G HA3 0.635 4.593 3.960 -0.004 0.000 0.309 675 G C -0.523 174.268 174.900 -0.182 0.000 1.121 675 G CA -0.527 44.492 45.100 -0.135 0.000 0.886 675 G HN 0.378 nan 8.290 nan 0.000 0.447 676 M N 1.681 121.164 119.600 -0.196 0.000 2.472 676 M HA 0.333 4.811 4.480 -0.004 0.000 0.331 676 M C 1.189 177.374 176.300 -0.192 0.000 1.170 676 M CA -1.230 53.906 55.300 -0.274 0.000 1.009 676 M CB 1.637 34.089 32.600 -0.245 0.000 1.672 676 M HN 0.615 nan 8.290 nan 0.000 0.453 677 E N 1.491 121.466 120.200 -0.376 0.000 2.171 677 E HA -0.161 4.186 4.350 -0.004 0.000 0.197 677 E C 1.371 177.962 176.600 -0.016 0.000 0.997 677 E CA 1.903 58.207 56.400 -0.161 0.000 0.810 677 E CB 0.245 29.731 29.700 -0.357 0.000 0.738 677 E HN 0.769 nan 8.360 nan 0.000 0.467 678 S N -0.257 115.413 115.700 -0.051 0.000 2.507 678 S HA -0.110 4.357 4.470 -0.004 0.000 0.235 678 S C 1.323 175.957 174.600 0.057 0.000 0.988 678 S CA 1.484 59.693 58.200 0.014 0.000 0.944 678 S CB -0.406 62.803 63.200 0.015 0.000 0.762 678 S HN 0.452 nan 8.310 nan 0.000 0.526 679 S N -0.837 114.892 115.700 0.049 0.000 2.252 679 S HA -0.207 4.260 4.470 -0.004 0.000 0.255 679 S C -0.224 174.439 174.600 0.106 0.000 1.283 679 S CA 0.341 58.603 58.200 0.103 0.000 1.272 679 S CB -2.952 60.346 63.200 0.163 0.000 1.577 679 S HN 0.744 nan 8.310 nan 0.000 0.626 680 N N 0.977 119.687 118.700 0.017 0.000 2.525 680 N HA 0.472 5.209 4.740 -0.004 0.000 0.271 680 N C -0.515 174.935 175.510 -0.099 0.000 1.194 680 N CA 0.224 53.221 53.050 -0.088 0.000 0.964 680 N CB 1.162 39.571 38.487 -0.129 0.000 1.126 680 N HN 0.245 nan 8.380 nan 0.000 0.452 681 V N 2.143 121.965 119.914 -0.155 0.000 2.427 681 V HA 0.188 4.305 4.120 -0.004 0.000 0.286 681 V C -0.083 175.886 176.094 -0.208 0.000 1.034 681 V CA -0.472 61.706 62.300 -0.204 0.000 0.893 681 V CB 1.372 33.017 31.823 -0.295 0.000 0.982 681 V HN 0.588 nan 8.190 nan 0.000 0.452 682 E N 3.727 123.824 120.200 -0.170 0.000 2.158 682 E HA 0.422 4.770 4.350 -0.004 0.000 0.271 682 E C -1.239 175.318 176.600 -0.073 0.000 0.911 682 E CA -0.572 55.788 56.400 -0.068 0.000 0.767 682 E CB 2.539 32.245 29.700 0.011 0.000 1.120 682 E HN 0.392 nan 8.360 nan 0.000 0.405 683 V N 4.940 124.862 119.914 0.014 0.000 2.277 683 V HA 0.222 4.339 4.120 -0.004 0.000 0.269 683 V C 0.285 176.512 176.094 0.221 0.000 1.036 683 V CA -0.550 61.781 62.300 0.051 0.000 0.821 683 V CB 0.259 32.099 31.823 0.028 0.000 1.052 683 V HN 0.504 nan 8.190 nan 0.000 0.462 684 L N 4.073 125.373 121.223 0.129 0.000 2.331 684 L HA 0.396 4.733 4.340 -0.004 0.000 0.278 684 L C 0.387 177.376 176.870 0.198 0.000 1.106 684 L CA -0.530 54.379 54.840 0.115 0.000 0.824 684 L CB 0.477 42.477 42.059 -0.099 0.000 1.142 684 L HN 0.564 nan 8.230 nan 0.000 0.443 685 H N 3.386 122.496 119.070 0.067 0.000 2.944 685 H HA 0.147 4.701 4.556 -0.004 0.000 0.278 685 H C -0.542 174.595 175.328 -0.319 0.000 1.083 685 H CA -0.515 55.331 56.048 -0.337 0.000 1.479 685 H CB 0.672 30.292 29.762 -0.236 0.000 1.486 685 H HN 0.211 nan 8.280 nan 0.000 0.493 686 V N 7.264 127.019 119.914 -0.265 0.000 2.509 686 V HA -0.106 4.011 4.120 -0.004 0.000 0.297 686 V C 1.208 177.217 176.094 -0.143 0.000 1.014 686 V CA 0.526 62.696 62.300 -0.217 0.000 1.127 686 V CB -0.017 31.639 31.823 -0.278 0.000 0.925 686 V HN 1.000 nan 8.190 nan 0.000 0.480 687 N N 2.351 121.058 118.700 0.012 0.000 2.965 687 N HA -0.161 4.576 4.740 -0.004 0.000 0.232 687 N C 0.093 175.548 175.510 -0.090 0.000 0.913 687 N CA 1.443 54.486 53.050 -0.012 0.000 0.981 687 N CB -0.344 38.117 38.487 -0.043 0.000 1.077 687 N HN 0.758 nan 8.380 nan 0.000 0.589 688 K N -0.068 120.245 120.400 -0.145 0.000 2.328 688 K HA 0.397 4.714 4.320 -0.004 0.000 0.246 688 K C -1.783 174.790 176.600 -0.045 0.000 0.955 688 K CA -1.459 54.719 56.287 -0.182 0.000 0.817 688 K CB 2.003 34.204 32.500 -0.499 0.000 1.208 688 K HN -0.205 nan 8.250 nan 0.000 0.432 689 P HA -0.086 nan 4.420 nan 0.000 0.241 689 P C -0.571 176.739 177.300 0.016 0.000 1.191 689 P CA 0.747 63.847 63.100 -0.000 0.000 0.771 689 P CB 0.081 31.768 31.700 -0.022 0.000 0.929 690 D N 0.965 121.400 120.400 0.059 0.000 2.332 690 D HA 0.322 4.959 4.640 -0.004 0.000 0.252 690 D C 0.083 176.424 176.300 0.068 0.000 1.050 690 D CA -0.345 53.661 54.000 0.010 0.000 0.970 690 D CB 1.959 42.799 40.800 0.068 0.000 1.141 690 D HN 0.167 nan 8.370 nan 0.000 0.485 691 K N -1.279 119.059 120.400 -0.105 0.000 2.571 691 K HA 0.397 4.715 4.320 -0.004 0.000 0.289 691 K C -1.740 174.732 176.600 -0.213 0.000 1.028 691 K CA -0.948 55.341 56.287 0.003 0.000 0.895 691 K CB 0.821 33.368 32.500 0.078 0.000 1.534 691 K HN 0.403 nan 8.250 nan 0.000 0.421 692 Y N 0.520 120.915 120.300 0.158 0.000 2.429 692 Y HA 0.348 4.896 4.550 -0.004 0.000 0.342 692 Y C -0.375 175.565 175.900 0.067 0.000 1.004 692 Y CA -0.663 57.516 58.100 0.131 0.000 1.075 692 Y CB 2.645 41.143 38.460 0.063 0.000 1.214 692 Y HN 0.369 nan 8.280 nan 0.000 0.455 693 Q N 3.819 123.777 119.800 0.264 0.000 2.330 693 Q HA 0.615 4.953 4.340 -0.004 0.000 0.269 693 Q C -1.518 174.536 176.000 0.090 0.000 1.022 693 Q CA -0.681 55.181 55.803 0.099 0.000 0.796 693 Q CB 2.372 31.190 28.738 0.134 0.000 1.271 693 Q HN 0.572 nan 8.270 nan 0.000 0.450 694 L N 2.867 123.973 121.223 -0.193 0.000 2.341 694 L HA 0.523 4.861 4.340 -0.004 0.000 0.278 694 L C -0.438 176.325 176.870 -0.179 0.000 1.005 694 L CA -0.794 53.964 54.840 -0.136 0.000 0.818 694 L CB 1.389 43.050 42.059 -0.663 0.000 1.259 694 L HN 0.605 nan 8.230 nan 0.000 0.418 695 H N 5.908 125.214 119.070 0.393 0.000 2.423 695 H HA 0.338 4.892 4.556 -0.005 0.000 0.237 695 H C -0.023 175.528 175.328 0.371 0.000 1.391 695 H CA -0.192 56.069 56.048 0.356 0.000 1.453 695 H CB 1.520 31.480 29.762 0.330 0.000 1.484 695 H HN 0.568 nan 8.280 nan 0.000 0.505 696 L N 1.256 122.737 121.223 0.429 0.000 3.333 696 L HA 0.192 4.530 4.340 -0.004 0.000 0.299 696 L C 0.059 176.862 176.870 -0.113 0.000 1.256 696 L CA 0.009 54.920 54.840 0.117 0.000 1.037 696 L CB 0.442 42.423 42.059 -0.130 0.000 1.423 696 L HN 0.440 nan 8.230 nan 0.000 0.605 697 H N -0.058 119.132 119.070 0.199 0.000 2.621 697 H HA 0.311 4.864 4.556 -0.004 0.000 0.360 697 H C -0.119 175.280 175.328 0.118 0.000 1.163 697 H CA -0.333 55.794 56.048 0.132 0.000 1.194 697 H CB 2.167 32.011 29.762 0.137 0.000 1.649 697 H HN 0.072 nan 8.280 nan 0.000 0.532 698 E N 0.576 120.907 120.200 0.218 0.000 2.460 698 E HA 0.100 4.447 4.350 -0.004 0.000 0.200 698 E C 0.257 176.937 176.600 0.134 0.000 1.011 698 E CA 0.039 56.528 56.400 0.148 0.000 0.912 698 E CB 0.998 30.758 29.700 0.101 0.000 0.953 698 E HN 0.225 nan 8.360 nan 0.000 0.494 699 S N -0.832 114.957 115.700 0.149 0.000 2.851 699 S HA 0.279 4.746 4.470 -0.004 0.000 0.313 699 S C -0.599 174.052 174.600 0.084 0.000 1.163 699 S CA -0.906 57.356 58.200 0.103 0.000 0.850 699 S CB 0.800 64.044 63.200 0.075 0.000 1.245 699 S HN 0.241 nan 8.310 nan 0.000 0.558 700 C N 2.322 121.674 119.300 0.087 0.000 2.378 700 C HA 0.169 4.626 4.460 -0.004 0.000 0.395 700 C C 0.441 175.438 174.990 0.011 0.000 1.476 700 C CA -0.592 58.505 59.018 0.132 0.000 1.541 700 C CB -1.385 26.495 27.740 0.234 0.000 2.524 700 C HN 0.486 nan 8.230 nan 0.000 0.595 701 V N 6.924 126.831 119.914 -0.011 0.000 2.356 701 V HA 0.042 4.159 4.120 -0.004 0.000 0.258 701 V C 1.047 177.153 176.094 0.020 0.000 1.065 701 V CA 0.352 62.563 62.300 -0.148 0.000 0.935 701 V CB 0.135 31.859 31.823 -0.165 0.000 1.061 701 V HN 0.812 nan 8.190 nan 0.000 0.484 702 L N 3.284 124.479 121.223 -0.047 0.000 2.270 702 L HA 0.125 4.462 4.340 -0.004 0.000 0.210 702 L C 1.052 177.913 176.870 -0.015 0.000 1.104 702 L CA 0.814 55.623 54.840 -0.052 0.000 0.804 702 L CB 0.119 42.102 42.059 -0.128 0.000 0.937 702 L HN 0.818 nan 8.230 nan 0.000 0.450 703 S N -0.064 115.632 115.700 -0.005 0.000 2.570 703 S HA 0.687 5.154 4.470 -0.004 0.000 0.270 703 S C -1.056 173.566 174.600 0.036 0.000 1.149 703 S CA -0.899 57.313 58.200 0.020 0.000 0.837 703 S CB 2.323 65.537 63.200 0.022 0.000 1.124 703 S HN 0.094 nan 8.310 nan 0.000 0.465 704 L N -0.663 120.581 121.223 0.036 0.000 2.540 704 L HA 1.045 5.382 4.340 -0.004 0.000 0.256 704 L C -1.429 175.448 176.870 0.013 0.000 1.001 704 L CA -0.698 54.166 54.840 0.041 0.000 0.843 704 L CB 1.840 43.908 42.059 0.015 0.000 1.436 704 L HN 0.928 nan 8.230 nan 0.000 0.410 705 K N 1.465 121.861 120.400 -0.006 0.000 2.571 705 K HA 0.604 4.921 4.320 -0.004 0.000 0.252 705 K C -1.948 174.575 176.600 -0.129 0.000 0.956 705 K CA -0.306 55.958 56.287 -0.039 0.000 0.822 705 K CB 1.056 33.554 32.500 -0.003 0.000 1.286 705 K HN 0.559 nan 8.250 nan 0.000 0.439 706 F N 2.672 122.539 119.950 -0.138 0.000 2.471 706 F HA 0.450 4.974 4.527 -0.005 0.000 0.353 706 F C 1.169 176.729 175.800 -0.400 0.000 1.113 706 F CA 0.363 58.238 58.000 -0.209 0.000 1.262 706 F CB 1.089 39.953 39.000 -0.227 0.000 1.146 706 F HN 0.665 nan 8.300 nan 0.000 0.578 707 A N 3.650 126.207 122.820 -0.438 0.000 2.507 707 A HA 0.017 4.334 4.320 -0.004 0.000 0.235 707 A C 0.463 177.904 177.584 -0.238 0.000 1.070 707 A CA -0.163 51.534 52.037 -0.566 0.000 0.768 707 A CB -0.064 18.195 19.000 -1.234 0.000 1.011 707 A HN 0.850 nan 8.150 nan 0.000 0.502 708 Y N 0.981 121.232 120.300 -0.081 0.000 2.333 708 Y HA -0.233 4.314 4.550 -0.004 0.000 0.290 708 Y C 2.671 178.572 175.900 0.002 0.000 1.144 708 Y CA 2.068 60.164 58.100 -0.006 0.000 1.228 708 Y CB -0.566 37.908 38.460 0.023 0.000 0.985 708 Y HN 0.837 nan 8.280 nan 0.000 0.542 709 C N -1.885 117.492 119.300 0.128 0.000 2.481 709 C HA 0.437 4.895 4.460 -0.004 0.000 0.275 709 C C 2.344 177.377 174.990 0.072 0.000 1.419 709 C CA 0.283 59.368 59.018 0.111 0.000 1.773 709 C CB -0.799 27.032 27.740 0.152 0.000 1.862 709 C HN 0.756 nan 8.230 nan 0.000 0.530 710 G N 0.928 109.748 108.800 0.033 0.000 2.205 710 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.261 710 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.261 710 G C 0.863 175.860 174.900 0.163 0.000 0.980 710 G CA 0.688 45.821 45.100 0.055 0.000 0.632 710 G HN 0.631 nan 8.290 nan 0.000 0.533 711 K N -0.534 119.972 120.400 0.176 0.000 2.432 711 K HA 0.169 4.486 4.320 -0.004 0.000 0.196 711 K C 0.918 177.714 176.600 0.325 0.000 1.038 711 K CA 0.986 57.410 56.287 0.229 0.000 0.986 711 K CB 0.107 32.767 32.500 0.267 0.000 0.782 711 K HN 0.743 nan 8.250 nan 0.000 0.485 712 W N 0.331 121.720 121.300 0.148 0.000 3.005 712 W HA 0.480 5.138 4.660 -0.004 0.000 0.343 712 W C -1.682 174.914 176.519 0.129 0.000 1.243 712 W CA -1.610 55.756 57.345 0.035 0.000 1.186 712 W CB 0.167 29.580 29.460 -0.078 0.000 1.453 712 W HN -0.154 nan 8.180 nan 0.000 0.575 713 F N 0.375 120.267 119.950 -0.097 0.000 2.711 713 F HA 0.787 5.312 4.527 -0.004 0.000 0.313 713 F C -1.140 174.630 175.800 -0.051 0.000 1.141 713 F CA -1.441 56.325 58.000 -0.390 0.000 0.941 713 F CB 0.842 39.228 39.000 -1.024 0.000 1.349 713 F HN 0.436 nan 8.300 nan 0.000 0.464 714 V N -0.130 119.812 119.914 0.046 0.000 2.864 714 V HA 0.952 5.069 4.120 -0.004 0.000 0.314 714 V C -0.647 175.587 176.094 0.232 0.000 1.073 714 V CA -0.323 62.010 62.300 0.055 0.000 0.956 714 V CB 1.103 32.946 31.823 0.034 0.000 1.023 714 V HN 1.396 nan 8.190 nan 0.000 0.435 715 S N 1.323 117.193 115.700 0.283 0.000 2.570 715 S HA 0.909 5.376 4.470 -0.004 0.000 0.286 715 S C -0.329 174.428 174.600 0.262 0.000 1.099 715 S CA -0.038 58.360 58.200 0.331 0.000 0.913 715 S CB 1.879 65.422 63.200 0.571 0.000 1.085 715 S HN 1.940 nan 8.310 nan 0.000 0.480 716 T N -1.196 113.433 114.554 0.125 0.000 2.893 716 T HA 0.852 5.200 4.350 -0.004 0.000 0.291 716 T C 0.014 174.666 174.700 -0.081 0.000 1.028 716 T CA -0.553 61.603 62.100 0.093 0.000 0.995 716 T CB 1.303 70.207 68.868 0.060 0.000 1.051 716 T HN 1.276 nan 8.240 nan 0.000 0.470 717 G N 0.610 109.406 108.800 -0.007 0.000 2.574 717 G HA2 0.472 4.429 3.960 -0.004 0.000 0.299 717 G HA3 0.472 4.429 3.960 -0.004 0.000 0.299 717 G C 0.244 175.143 174.900 -0.002 0.000 1.298 717 G CA -0.947 44.093 45.100 -0.100 0.000 0.952 717 G HN 0.845 nan 8.290 nan 0.000 0.477 718 K N -0.309 120.076 120.400 -0.025 0.000 2.281 718 K HA -0.126 4.192 4.320 -0.004 0.000 0.203 718 K C 1.547 178.166 176.600 0.031 0.000 1.046 718 K CA 1.685 57.965 56.287 -0.012 0.000 0.938 718 K CB 0.162 32.650 32.500 -0.021 0.000 0.737 718 K HN 0.606 nan 8.250 nan 0.000 0.458 719 D N -0.683 119.765 120.400 0.079 0.000 2.352 719 D HA -0.105 4.532 4.640 -0.004 0.000 0.232 719 D C -0.241 176.107 176.300 0.081 0.000 1.055 719 D CA 0.463 54.518 54.000 0.093 0.000 0.891 719 D CB -0.493 40.389 40.800 0.137 0.000 0.897 719 D HN 0.365 nan 8.370 nan 0.000 0.529 720 N N -1.554 117.192 118.700 0.076 0.000 2.994 720 N HA -0.148 4.589 4.740 -0.004 0.000 0.221 720 N C -0.612 174.942 175.510 0.075 0.000 0.900 720 N CA 0.100 53.187 53.050 0.061 0.000 1.008 720 N CB -1.150 37.362 38.487 0.042 0.000 1.053 720 N HN 0.226 nan 8.380 nan 0.000 0.580 721 L N 1.694 122.983 121.223 0.110 0.000 2.307 721 L HA 0.519 4.856 4.340 -0.004 0.000 0.282 721 L C -0.126 176.811 176.870 0.112 0.000 1.051 721 L CA -0.712 54.169 54.840 0.068 0.000 0.804 721 L CB 1.288 43.329 42.059 -0.029 0.000 1.197 721 L HN 0.072 nan 8.230 nan 0.000 0.431 722 L N 4.257 125.497 121.223 0.028 0.000 2.265 722 L HA 0.427 4.764 4.340 -0.004 0.000 0.289 722 L C -0.662 176.109 176.870 -0.166 0.000 1.033 722 L CA 0.034 54.867 54.840 -0.011 0.000 0.814 722 L CB 0.650 42.681 42.059 -0.048 0.000 1.203 722 L HN 0.460 nan 8.230 nan 0.000 0.423 723 N N 4.433 122.978 118.700 -0.259 0.000 2.408 723 N HA 0.626 5.364 4.740 -0.004 0.000 0.280 723 N C -0.780 174.186 175.510 -0.906 0.000 1.002 723 N CA -0.272 52.352 53.050 -0.711 0.000 0.907 723 N CB 2.014 39.948 38.487 -0.920 0.000 1.161 723 N HN 0.756 nan 8.380 nan 0.000 0.488 724 A N 2.222 124.292 122.820 -1.250 0.000 2.301 724 A HA 0.700 5.017 4.320 -0.004 0.000 0.312 724 A C -1.180 175.761 177.584 -1.073 0.000 1.182 724 A CA -0.496 50.826 52.037 -1.190 0.000 0.826 724 A CB 0.415 18.275 19.000 -1.900 0.000 1.134 724 A HN 0.688 nan 8.150 nan 0.000 0.501 725 W N 1.013 121.852 121.300 -0.769 0.000 2.883 725 W HA 0.609 5.267 4.660 -0.003 0.000 0.335 725 W C 0.204 176.311 176.519 -0.686 0.000 1.083 725 W CA -0.725 56.111 57.345 -0.849 0.000 1.233 725 W CB 1.520 30.109 29.460 -1.453 0.000 1.412 725 W HN 0.731 nan 8.180 nan 0.000 0.490 726 R N 1.256 121.614 120.500 -0.237 0.000 2.491 726 R HA 0.371 4.709 4.340 -0.004 0.000 0.283 726 R C -0.040 176.050 176.300 -0.349 0.000 1.072 726 R CA 0.310 56.252 56.100 -0.263 0.000 1.048 726 R CB 0.417 30.515 30.300 -0.338 0.000 0.983 726 R HN 0.412 nan 8.270 nan 0.000 0.450 727 T N 7.407 121.840 114.554 -0.201 0.000 2.869 727 T HA 0.222 4.569 4.350 -0.004 0.000 0.295 727 T C -1.661 172.585 174.700 -0.757 0.000 0.987 727 T CA -1.058 60.895 62.100 -0.246 0.000 1.109 727 T CB 1.434 70.354 68.868 0.087 0.000 0.932 727 T HN 0.593 nan 8.240 nan 0.000 0.518 728 P HA 0.059 nan 4.420 nan 0.000 0.245 728 P C 0.708 177.316 177.300 -1.152 0.000 1.199 728 P CA 0.422 62.824 63.100 -1.164 0.000 0.807 728 P CB 0.088 30.458 31.700 -2.216 0.000 1.002 729 Y N -1.340 118.345 120.300 -1.025 0.000 2.490 729 Y HA 0.555 5.102 4.550 -0.005 0.000 0.281 729 Y C 1.357 176.929 175.900 -0.546 0.000 1.174 729 Y CA -0.733 56.565 58.100 -1.336 0.000 1.295 729 Y CB -1.318 36.522 38.460 -1.034 0.000 1.062 729 Y HN 0.002 nan 8.280 nan 0.000 0.522 730 G N 0.489 109.092 108.800 -0.329 0.000 2.248 730 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.263 730 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.263 730 G C 0.254 175.314 174.900 0.267 0.000 1.082 730 G CA -0.158 44.939 45.100 -0.004 0.000 0.863 730 G HN 0.951 nan 8.290 nan 0.000 0.495 731 A N -0.080 122.644 122.820 -0.160 0.000 2.425 731 A HA 0.694 5.011 4.320 -0.004 0.000 0.249 731 A C 1.010 178.541 177.584 -0.088 0.000 1.084 731 A CA 0.927 52.665 52.037 -0.498 0.000 0.781 731 A CB 0.753 19.031 19.000 -1.203 0.000 1.019 731 A HN 1.708 nan 8.150 nan 0.000 0.490 732 S N 2.005 117.723 115.700 0.031 0.000 2.400 732 S HA 0.326 4.794 4.470 -0.004 0.000 0.295 732 S C 0.932 175.334 174.600 -0.330 0.000 1.113 732 S CA -0.592 57.402 58.200 -0.343 0.000 1.064 732 S CB -0.506 62.360 63.200 -0.556 0.000 0.990 732 S HN 0.494 nan 8.310 nan 0.000 0.502 733 I N 4.535 124.832 120.570 -0.455 0.000 2.480 733 I HA 0.180 4.348 4.170 -0.004 0.000 0.251 733 I C 0.142 176.110 176.117 -0.248 0.000 1.124 733 I CA 0.437 61.522 61.300 -0.359 0.000 1.444 733 I CB 0.078 37.811 38.000 -0.445 0.000 1.098 733 I HN 0.743 nan 8.210 nan 0.000 0.428 734 F N -1.106 118.616 119.950 -0.379 0.000 2.741 734 F HA 0.617 5.142 4.527 -0.004 0.000 0.311 734 F C -1.533 174.035 175.800 -0.386 0.000 1.149 734 F CA -1.231 56.573 58.000 -0.327 0.000 0.930 734 F CB 0.912 39.741 39.000 -0.285 0.000 1.312 734 F HN -0.257 nan 8.300 nan 0.000 0.450 735 Q N 1.154 120.951 119.800 -0.005 0.000 2.331 735 Q HA 0.609 4.946 4.340 -0.004 0.000 0.272 735 Q C -1.594 174.423 176.000 0.028 0.000 1.062 735 Q CA -1.206 54.525 55.803 -0.120 0.000 0.806 735 Q CB 2.570 31.167 28.738 -0.235 0.000 1.312 735 Q HN 0.809 nan 8.270 nan 0.000 0.431 736 S N 1.577 117.288 115.700 0.018 0.000 2.605 736 S HA 0.468 4.935 4.470 -0.004 0.000 0.308 736 S C -1.312 173.309 174.600 0.036 0.000 1.113 736 S CA -0.631 57.594 58.200 0.042 0.000 1.049 736 S CB 0.814 64.052 63.200 0.063 0.000 1.001 736 S HN 0.437 nan 8.310 nan 0.000 0.480 737 K N 3.822 124.244 120.400 0.036 0.000 2.253 737 K HA 0.412 4.729 4.320 -0.004 0.000 0.277 737 K C -0.041 176.592 176.600 0.055 0.000 1.053 737 K CA -0.182 56.124 56.287 0.031 0.000 0.892 737 K CB 0.612 33.117 32.500 0.008 0.000 1.102 737 K HN 0.701 nan 8.250 nan 0.000 0.469 738 E N 0.970 121.209 120.200 0.065 0.000 2.302 738 E HA 0.118 4.465 4.350 -0.004 0.000 0.255 738 E C 0.409 177.031 176.600 0.035 0.000 1.099 738 E CA -0.196 56.243 56.400 0.064 0.000 0.929 738 E CB 1.023 30.774 29.700 0.085 0.000 1.203 738 E HN 0.725 nan 8.360 nan 0.000 0.459 739 S N -0.761 114.953 115.700 0.023 0.000 2.527 739 S HA 0.036 4.504 4.470 -0.004 0.000 0.222 739 S C 0.781 175.389 174.600 0.013 0.000 0.985 739 S CA 0.118 58.325 58.200 0.013 0.000 0.921 739 S CB 0.267 63.469 63.200 0.004 0.000 0.772 739 S HN 0.288 nan 8.310 nan 0.000 0.529 740 S N -0.503 115.207 115.700 0.016 0.000 2.672 740 S HA 0.536 5.003 4.470 -0.004 0.000 0.271 740 S C -0.908 173.699 174.600 0.011 0.000 1.171 740 S CA -0.597 57.608 58.200 0.009 0.000 0.817 740 S CB 0.997 64.197 63.200 0.001 0.000 1.150 740 S HN 0.262 nan 8.310 nan 0.000 0.478 741 S N 1.000 116.699 115.700 -0.001 0.000 2.573 741 S HA 0.180 4.647 4.470 -0.004 0.000 0.297 741 S C -0.438 174.158 174.600 -0.007 0.000 1.280 741 S CA -0.082 58.112 58.200 -0.009 0.000 1.061 741 S CB 0.123 63.299 63.200 -0.040 0.000 0.812 741 S HN 0.551 nan 8.310 nan 0.000 0.500 742 V N 5.855 125.772 119.914 0.005 0.000 2.311 742 V HA 0.205 4.323 4.120 -0.004 0.000 0.275 742 V C 0.567 176.652 176.094 -0.015 0.000 1.022 742 V CA -0.285 62.023 62.300 0.014 0.000 0.830 742 V CB 1.025 32.880 31.823 0.053 0.000 1.012 742 V HN 0.766 nan 8.190 nan 0.000 0.452 743 L N 3.633 124.835 121.223 -0.034 0.000 2.375 743 L HA 0.199 4.536 4.340 -0.004 0.000 0.215 743 L C 0.994 177.839 176.870 -0.041 0.000 1.108 743 L CA 0.855 55.655 54.840 -0.068 0.000 0.830 743 L CB 0.168 42.165 42.059 -0.104 0.000 0.959 743 L HN 0.852 nan 8.230 nan 0.000 0.457 744 S N -1.956 113.742 115.700 -0.002 0.000 2.565 744 S HA 0.707 5.174 4.470 -0.004 0.000 0.269 744 S C -0.780 173.853 174.600 0.055 0.000 1.153 744 S CA -0.957 57.257 58.200 0.024 0.000 0.835 744 S CB 1.621 64.836 63.200 0.025 0.000 1.122 744 S HN 0.139 nan 8.310 nan 0.000 0.462 745 C N -0.284 119.058 119.300 0.071 0.000 3.318 745 C HA 0.961 5.419 4.460 -0.004 0.000 0.322 745 C C -1.671 173.383 174.990 0.108 0.000 1.398 745 C CA -0.456 58.619 59.018 0.095 0.000 1.339 745 C CB 0.819 28.612 27.740 0.089 0.000 1.668 745 C HN 1.113 nan 8.230 nan 0.000 0.462 746 D N -0.628 119.852 120.400 0.133 0.000 2.583 746 D HA 0.759 5.397 4.640 -0.004 0.000 0.248 746 D C -1.426 174.981 176.300 0.178 0.000 1.209 746 D CA -0.386 53.705 54.000 0.151 0.000 0.848 746 D CB 1.895 42.797 40.800 0.171 0.000 1.431 746 D HN 0.774 nan 8.370 nan 0.000 0.436 747 I N 1.097 121.790 120.570 0.205 0.000 2.608 747 I HA 0.336 4.504 4.170 -0.004 0.000 0.295 747 I C 0.470 176.795 176.117 0.348 0.000 1.049 747 I CA -0.901 60.550 61.300 0.252 0.000 1.063 747 I CB 2.047 40.140 38.000 0.155 0.000 1.248 747 I HN 0.396 nan 8.210 nan 0.000 0.424 748 S N 3.596 119.489 115.700 0.321 0.000 2.600 748 S HA 0.128 4.595 4.470 -0.004 0.000 0.265 748 S C 1.288 175.951 174.600 0.104 0.000 1.325 748 S CA -0.457 57.894 58.200 0.252 0.000 1.002 748 S CB 1.439 64.832 63.200 0.322 0.000 0.921 748 S HN 0.593 nan 8.310 nan 0.000 0.554 749 V N -1.307 118.510 119.914 -0.161 0.000 2.720 749 V HA -0.090 4.028 4.120 -0.004 0.000 0.256 749 V C 1.302 177.182 176.094 -0.357 0.000 1.082 749 V CA 1.784 63.686 62.300 -0.663 0.000 1.101 749 V CB -1.331 30.214 31.823 -0.463 0.000 0.693 749 V HN 0.952 nan 8.190 nan 0.000 0.479 750 D N -1.727 118.633 120.400 -0.066 0.000 2.395 750 D HA 0.076 4.713 4.640 -0.004 0.000 0.213 750 D C 0.480 176.845 176.300 0.108 0.000 1.110 750 D CA 0.325 54.333 54.000 0.015 0.000 0.835 750 D CB -0.220 40.595 40.800 0.025 0.000 0.965 750 D HN 0.419 nan 8.370 nan 0.000 0.505 751 D N 0.364 120.884 120.400 0.200 0.000 3.012 751 D HA -0.210 4.427 4.640 -0.004 0.000 0.222 751 D C 0.992 177.518 176.300 0.377 0.000 1.167 751 D CA 0.924 55.132 54.000 0.346 0.000 0.854 751 D CB -1.164 39.890 40.800 0.423 0.000 1.107 751 D HN 0.466 nan 8.370 nan 0.000 0.421 752 K N -0.995 119.505 120.400 0.167 0.000 2.262 752 K HA -0.005 4.312 4.320 -0.004 0.000 0.200 752 K C 0.099 176.452 176.600 -0.412 0.000 1.049 752 K CA 0.692 56.915 56.287 -0.106 0.000 0.979 752 K CB 0.446 32.740 32.500 -0.343 0.000 0.773 752 K HN 0.154 nan 8.250 nan 0.000 0.474 753 Y N -0.197 120.219 120.300 0.193 0.000 2.536 753 Y HA 0.465 5.012 4.550 -0.004 0.000 0.347 753 Y C -0.444 175.580 175.900 0.207 0.000 1.000 753 Y CA -1.164 57.034 58.100 0.164 0.000 1.051 753 Y CB 1.758 40.289 38.460 0.118 0.000 1.259 753 Y HN -0.221 nan 8.280 nan 0.000 0.468 754 I N 2.486 123.283 120.570 0.379 0.000 2.498 754 I HA 0.521 4.688 4.170 -0.004 0.000 0.290 754 I C -1.217 175.106 176.117 0.343 0.000 1.032 754 I CA -1.006 60.483 61.300 0.315 0.000 1.073 754 I CB 1.931 40.071 38.000 0.233 0.000 1.251 754 I HN 0.227 nan 8.210 nan 0.000 0.426 755 V N 3.901 123.970 119.914 0.259 0.000 2.555 755 V HA 0.607 4.724 4.120 -0.004 0.000 0.302 755 V C 0.001 176.212 176.094 0.195 0.000 1.038 755 V CA -0.456 61.972 62.300 0.212 0.000 0.887 755 V CB 2.114 34.019 31.823 0.136 0.000 0.991 755 V HN 0.872 nan 8.190 nan 0.000 0.434 756 T N 0.764 115.434 114.554 0.194 0.000 2.887 756 T HA 0.777 5.124 4.350 -0.004 0.000 0.288 756 T C -0.049 174.700 174.700 0.082 0.000 1.021 756 T CA -0.577 61.614 62.100 0.153 0.000 1.000 756 T CB 1.882 70.877 68.868 0.213 0.000 1.034 756 T HN 0.951 nan 8.240 nan 0.000 0.467 757 G N 0.439 109.272 108.800 0.055 0.000 2.356 757 G HA2 0.533 4.490 3.960 -0.004 0.000 0.322 757 G HA3 0.533 4.490 3.960 -0.004 0.000 0.322 757 G C -0.684 174.217 174.900 0.002 0.000 1.125 757 G CA -0.640 44.470 45.100 0.018 0.000 0.885 757 G HN 0.849 nan 8.290 nan 0.000 0.467 758 S N 0.430 116.122 115.700 -0.012 0.000 2.537 758 S HA 0.578 5.046 4.470 -0.004 0.000 0.301 758 S C 1.466 176.048 174.600 -0.031 0.000 1.092 758 S CA 0.063 58.255 58.200 -0.013 0.000 1.048 758 S CB 1.517 64.714 63.200 -0.005 0.000 1.053 758 S HN 0.848 nan 8.310 nan 0.000 0.501 759 G N 1.575 110.354 108.800 -0.035 0.000 2.559 759 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.216 759 G HA3 -0.040 3.917 3.960 -0.004 0.000 0.216 759 G C 0.448 175.337 174.900 -0.019 0.000 1.126 759 G CA 0.235 45.309 45.100 -0.044 0.000 0.778 759 G HN 0.714 nan 8.290 nan 0.000 0.543 760 D N 0.614 121.009 120.400 -0.008 0.000 2.370 760 D HA 0.142 4.780 4.640 -0.004 0.000 0.230 760 D C 0.612 176.920 176.300 0.012 0.000 1.143 760 D CA -0.010 53.991 54.000 0.002 0.000 0.834 760 D CB -0.097 40.703 40.800 -0.000 0.000 0.944 760 D HN 0.270 nan 8.370 nan 0.000 0.504 761 K N -0.097 120.313 120.400 0.015 0.000 3.218 761 K HA -0.216 4.101 4.320 -0.004 0.000 0.276 761 K C -0.143 176.495 176.600 0.062 0.000 1.173 761 K CA 0.567 56.882 56.287 0.047 0.000 0.812 761 K CB -1.621 30.921 32.500 0.071 0.000 1.275 761 K HN 0.390 nan 8.250 nan 0.000 0.504 762 K N -1.817 118.595 120.400 0.020 0.000 2.578 762 K HA 0.808 5.125 4.320 -0.004 0.000 0.287 762 K C -1.374 175.193 176.600 -0.054 0.000 1.010 762 K CA -0.842 55.433 56.287 -0.019 0.000 0.889 762 K CB 1.916 34.384 32.500 -0.054 0.000 1.514 762 K HN 0.053 nan 8.250 nan 0.000 0.424 763 A N 0.694 123.433 122.820 -0.135 0.000 2.354 763 A HA 0.735 5.053 4.320 -0.004 0.000 0.321 763 A C -0.949 176.532 177.584 -0.171 0.000 1.125 763 A CA -0.720 51.243 52.037 -0.124 0.000 0.799 763 A CB 1.733 20.653 19.000 -0.132 0.000 1.293 763 A HN 0.604 nan 8.150 nan 0.000 0.452 764 T N 0.998 115.485 114.554 -0.113 0.000 2.807 764 T HA 0.532 4.880 4.350 -0.004 0.000 0.279 764 T C -0.580 174.028 174.700 -0.153 0.000 0.993 764 T CA -0.314 61.669 62.100 -0.197 0.000 0.970 764 T CB 1.284 70.006 68.868 -0.245 0.000 0.950 764 T HN 0.467 nan 8.240 nan 0.000 0.441 765 V N 3.948 123.732 119.914 -0.217 0.000 2.394 765 V HA 0.457 4.575 4.120 -0.004 0.000 0.282 765 V C -1.064 174.940 176.094 -0.150 0.000 1.031 765 V CA -0.811 61.437 62.300 -0.085 0.000 0.881 765 V CB 0.445 32.211 31.823 -0.095 0.000 0.982 765 V HN 0.780 nan 8.190 nan 0.000 0.451 766 Y N 1.850 122.184 120.300 0.058 0.000 2.409 766 Y HA 0.488 5.035 4.550 -0.004 0.000 0.339 766 Y C 0.336 176.295 175.900 0.098 0.000 1.033 766 Y CA -0.788 57.324 58.100 0.021 0.000 1.094 766 Y CB 1.636 40.079 38.460 -0.028 0.000 1.210 766 Y HN 0.631 nan 8.280 nan 0.000 0.456 767 E N 2.080 122.367 120.200 0.146 0.000 2.174 767 E HA 0.448 4.796 4.350 -0.004 0.000 0.282 767 E C -1.380 175.093 176.600 -0.210 0.000 0.992 767 E CA -0.648 55.734 56.400 -0.031 0.000 0.803 767 E CB 1.000 30.669 29.700 -0.051 0.000 1.090 767 E HN 0.474 nan 8.360 nan 0.000 0.396 768 V N 6.258 126.008 119.914 -0.274 0.000 2.427 768 V HA 0.122 4.239 4.120 -0.004 0.000 0.268 768 V C 0.238 175.970 176.094 -0.604 0.000 1.046 768 V CA -0.329 61.698 62.300 -0.455 0.000 0.970 768 V CB 0.387 32.041 31.823 -0.282 0.000 1.001 768 V HN 0.592 nan 8.190 nan 0.000 0.476 769 I N 5.819 125.907 120.570 -0.803 0.000 2.336 769 I HA 0.457 4.624 4.170 -0.004 0.000 0.292 769 I C -0.143 175.569 176.117 -0.675 0.000 0.991 769 I CA -0.520 60.382 61.300 -0.663 0.000 1.227 769 I CB 0.903 38.385 38.000 -0.865 0.000 1.366 769 I HN 0.499 nan 8.210 nan 0.000 0.466 770 Y N 0.000 120.181 120.300 -0.198 0.000 2.660 770 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 770 Y CA 0.000 58.022 58.100 -0.131 0.000 1.940 770 Y CB 0.000 38.406 38.460 -0.090 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758