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 1gxr_1_B DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVXXX XXMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HXXXKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAXXX PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHXXKPDKYQ 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 0.000 176.101 176.300 -0.332 0.000 2.045 434 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 434 D CB 0.000 40.720 40.800 -0.133 0.000 0.688 435 Y N 1.035 121.108 120.300 -0.378 0.000 2.387 435 Y HA 0.740 5.288 4.550 -0.002 0.000 0.330 435 Y C -0.197 175.322 175.900 -0.636 0.000 1.133 435 Y CA -0.448 57.481 58.100 -0.286 0.000 1.152 435 Y CB 0.981 39.341 38.460 -0.167 0.000 1.215 435 Y HN 0.243 nan 8.280 nan 0.000 0.466 436 F N 0.314 120.259 119.950 -0.008 0.000 2.588 436 F HA 0.596 5.122 4.527 -0.003 0.000 0.314 436 F C -0.497 175.255 175.800 -0.081 0.000 1.069 436 F CA -1.063 56.849 58.000 -0.146 0.000 0.931 436 F CB 2.117 40.886 39.000 -0.386 0.000 1.260 436 F HN 0.295 nan 8.300 nan 0.000 0.465 437 Q N 0.076 119.921 119.800 0.074 0.000 2.389 437 Q HA 0.590 4.929 4.340 -0.002 0.000 0.277 437 Q C -0.244 175.768 176.000 0.021 0.000 1.082 437 Q CA -1.090 54.735 55.803 0.038 0.000 0.810 437 Q CB 2.730 31.471 28.738 0.006 0.000 1.374 437 Q HN 0.905 nan 8.270 nan 0.000 0.422 438 G N 0.228 109.036 108.800 0.013 0.000 2.569 438 G HA2 0.536 4.495 3.960 -0.002 0.000 0.249 438 G HA3 0.536 4.495 3.960 -0.002 0.000 0.249 438 G C -0.982 173.918 174.900 0.000 0.000 1.216 438 G CA -0.081 45.020 45.100 0.003 0.000 0.845 438 G HN 0.550 nan 8.290 nan 0.000 0.568 439 A N 1.388 124.208 122.820 -0.001 0.000 2.442 439 A HA 0.564 4.883 4.320 -0.002 0.000 0.284 439 A C -0.386 177.198 177.584 -0.000 0.000 1.058 439 A CA -0.635 51.401 52.037 -0.001 0.000 0.738 439 A CB 1.557 20.557 19.000 -0.001 0.000 1.242 439 A HN 0.792 nan 8.150 nan 0.000 0.421 440 M N 2.772 122.374 119.600 0.003 0.000 2.228 440 M HA 0.551 5.030 4.480 -0.002 0.000 0.351 440 M C 0.532 176.839 176.300 0.012 0.000 1.233 440 M CA 0.530 55.835 55.300 0.009 0.000 1.129 440 M CB 0.592 33.200 32.600 0.014 0.000 1.604 440 M HN 0.849 nan 8.290 nan 0.000 0.457 441 G N 1.641 110.451 108.800 0.018 0.000 3.042 441 G HA2 0.766 4.724 3.960 -0.002 0.000 0.278 441 G HA3 0.766 4.724 3.960 -0.002 0.000 0.278 441 G C -1.693 173.233 174.900 0.044 0.000 1.371 441 G CA -0.591 44.522 45.100 0.020 0.000 1.009 441 G HN 0.790 nan 8.290 nan 0.000 0.523 442 S N -1.418 114.310 115.700 0.046 0.000 2.537 442 S HA 0.729 5.198 4.470 -0.002 0.000 0.270 442 S C -1.196 173.451 174.600 0.079 0.000 1.142 442 S CA -0.724 57.519 58.200 0.070 0.000 0.870 442 S CB 1.590 64.815 63.200 0.042 0.000 1.112 442 S HN 0.612 nan 8.310 nan 0.000 0.466 443 K N 1.689 122.169 120.400 0.133 0.000 2.533 443 K HA 0.577 4.895 4.320 -0.002 0.000 0.272 443 K C -2.898 173.793 176.600 0.153 0.000 0.985 443 K CA -1.874 54.503 56.287 0.150 0.000 0.876 443 K CB 1.213 33.835 32.500 0.204 0.000 1.452 443 K HN 0.397 nan 8.250 nan 0.000 0.439 444 P HA 0.064 nan 4.420 nan 0.000 0.269 444 P C -1.100 176.261 177.300 0.101 0.000 1.215 444 P CA -0.321 62.834 63.100 0.091 0.000 0.780 444 P CB 0.434 32.193 31.700 0.097 0.000 0.898 445 A N 2.436 125.235 122.820 -0.035 0.000 2.592 445 A HA -0.023 4.296 4.320 -0.002 0.000 0.250 445 A C 0.215 177.738 177.584 -0.102 0.000 1.017 445 A CA 0.614 52.497 52.037 -0.256 0.000 0.794 445 A CB -1.011 17.829 19.000 -0.266 0.000 0.917 445 A HN 0.751 nan 8.150 nan 0.000 0.515 446 Y N 0.666 120.889 120.300 -0.129 0.000 2.448 446 Y HA 0.497 5.045 4.550 -0.003 0.000 0.257 446 Y C 0.621 176.632 175.900 0.185 0.000 1.089 446 Y CA -0.083 58.117 58.100 0.167 0.000 1.245 446 Y CB -0.266 38.333 38.460 0.233 0.000 1.282 446 Y HN 0.543 nan 8.280 nan 0.000 0.529 447 S N 0.833 116.226 115.700 -0.510 0.000 2.478 447 S HA 0.746 5.215 4.470 -0.002 0.000 0.312 447 S C -1.438 172.852 174.600 -0.518 0.000 1.094 447 S CA -0.413 57.684 58.200 -0.172 0.000 1.081 447 S CB 0.333 63.547 63.200 0.022 0.000 1.007 447 S HN 0.183 nan 8.310 nan 0.000 0.475 448 F N 2.413 122.509 119.950 0.243 0.000 2.588 448 F HA 0.421 4.947 4.527 -0.002 0.000 0.314 448 F C 0.165 176.145 175.800 0.301 0.000 1.069 448 F CA -0.885 57.246 58.000 0.217 0.000 0.931 448 F CB 1.759 40.865 39.000 0.177 0.000 1.260 448 F HN 0.659 nan 8.300 nan 0.000 0.465 449 H N 1.905 121.141 119.070 0.276 0.000 2.504 449 H HA 0.768 5.323 4.556 -0.003 0.000 0.322 449 H C -1.357 173.971 175.328 0.001 0.000 1.055 449 H CA -0.584 55.482 56.048 0.029 0.000 1.231 449 H CB 1.187 30.952 29.762 0.005 0.000 1.417 449 H HN 0.470 nan 8.280 nan 0.000 0.472 457 Q N 1.798 121.733 119.800 0.224 0.000 2.331 457 Q HA 0.773 5.111 4.340 -0.002 0.000 0.267 457 Q C -2.997 173.147 176.000 0.241 0.000 1.006 457 Q CA -1.775 54.152 55.803 0.207 0.000 0.818 457 Q CB 1.118 29.909 28.738 0.088 0.000 1.276 457 Q HN 0.340 nan 8.270 nan 0.000 0.450 458 P HA 0.043 nan 4.420 nan 0.000 0.264 458 P C -0.548 176.670 177.300 -0.138 0.000 1.173 458 P CA 0.024 63.019 63.100 -0.175 0.000 0.761 458 P CB 0.686 32.257 31.700 -0.214 0.000 0.794 459 V N 6.447 126.223 119.914 -0.230 0.000 2.432 459 V HA 0.186 4.304 4.120 -0.002 0.000 0.271 459 V C -1.863 174.048 176.094 -0.305 0.000 1.046 459 V CA -1.376 60.857 62.300 -0.111 0.000 0.945 459 V CB 0.759 32.640 31.823 0.096 0.000 0.992 459 V HN 0.511 nan 8.190 nan 0.000 0.471 460 P HA 0.219 nan 4.420 nan 0.000 0.260 460 P C -0.136 177.095 177.300 -0.115 0.000 1.651 460 P CA -0.150 62.844 63.100 -0.176 0.000 1.139 460 P CB -0.262 31.384 31.700 -0.089 0.000 1.756 461 F N 3.914 123.708 119.950 -0.260 0.000 2.580 461 F HA -0.032 4.494 4.527 -0.002 0.000 0.398 461 F C -0.970 174.670 175.800 -0.268 0.000 1.023 461 F CA -1.645 56.153 58.000 -0.337 0.000 1.188 461 F CB -0.214 38.673 39.000 -0.189 0.000 1.005 461 F HN 0.189 nan 8.300 nan 0.000 0.546 462 P HA 0.078 nan 4.420 nan 0.000 0.273 462 P C -2.010 175.281 177.300 -0.016 0.000 1.250 462 P CA -0.936 62.110 63.100 -0.090 0.000 0.793 462 P CB 0.202 31.829 31.700 -0.123 0.000 1.011 463 P HA -0.136 nan 4.420 nan 0.000 0.219 463 P C 0.445 177.757 177.300 0.020 0.000 1.146 463 P CA 1.447 64.556 63.100 0.015 0.000 0.808 463 P CB -0.135 31.573 31.700 0.014 0.000 0.779 464 D N -1.663 118.754 120.400 0.028 0.000 2.491 464 D HA 0.172 4.811 4.640 -0.002 0.000 0.228 464 D C 1.172 177.501 176.300 0.048 0.000 1.183 464 D CA -0.238 53.783 54.000 0.035 0.000 0.827 464 D CB -0.163 40.664 40.800 0.046 0.000 0.989 464 D HN 0.025 nan 8.370 nan 0.000 0.494 465 A N 0.366 123.209 122.820 0.038 0.000 1.929 465 A HA 0.077 4.396 4.320 -0.002 0.000 0.216 465 A C 2.032 179.571 177.584 -0.074 0.000 1.176 465 A CA 0.671 52.736 52.037 0.046 0.000 0.628 465 A CB -0.195 18.749 19.000 -0.094 0.000 0.816 465 A HN 0.333 nan 8.150 nan 0.000 0.444 466 L N -0.968 120.214 121.223 -0.069 0.000 2.966 466 L HA 0.365 4.704 4.340 -0.002 0.000 0.262 466 L C -0.705 176.125 176.870 -0.066 0.000 1.165 466 L CA -0.149 54.636 54.840 -0.092 0.000 0.978 466 L CB 0.683 42.702 42.059 -0.067 0.000 1.337 466 L HN 0.129 nan 8.230 nan 0.000 0.563 467 I N 0.070 120.619 120.570 -0.035 0.000 2.722 467 I HA 0.771 4.940 4.170 -0.002 0.000 0.295 467 I C 0.051 176.168 176.117 0.001 0.000 1.161 467 I CA -0.503 60.786 61.300 -0.018 0.000 1.032 467 I CB 1.612 39.610 38.000 -0.004 0.000 1.244 467 I HN 0.029 nan 8.210 nan 0.000 0.421 468 G N 5.421 114.228 108.800 0.013 0.000 2.350 468 G HA2 0.278 4.237 3.960 -0.002 0.000 0.305 468 G HA3 0.278 4.237 3.960 -0.002 0.000 0.305 468 G C -3.454 171.473 174.900 0.046 0.000 1.479 468 G CA -0.823 44.294 45.100 0.029 0.000 0.949 468 G HN 0.285 nan 8.290 nan 0.000 0.651 469 P HA 0.389 nan 4.420 nan 0.000 0.267 469 P C 1.086 178.420 177.300 0.057 0.000 1.205 469 P CA 2.012 65.137 63.100 0.041 0.000 0.765 469 P CB 1.012 32.727 31.700 0.026 0.000 0.828 470 G N 2.714 111.539 108.800 0.041 0.000 2.179 470 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.260 470 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.260 470 G C 0.084 175.161 174.900 0.294 0.000 0.977 470 G CA -0.475 44.674 45.100 0.082 0.000 0.641 470 G HN 0.459 nan 8.290 nan 0.000 0.533 471 I N 1.780 122.458 120.570 0.180 0.000 2.321 471 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 471 I C -1.950 174.088 176.117 -0.133 0.000 0.998 471 I CA -3.176 58.100 61.300 -0.040 0.000 1.227 471 I CB 0.854 38.820 38.000 -0.056 0.000 1.368 471 I HN -0.166 nan 8.210 nan 0.000 0.466 472 P HA 0.228 nan 4.420 nan 0.000 0.267 472 P C 0.478 177.554 177.300 -0.372 0.000 1.200 472 P CA -0.029 62.654 63.100 -0.695 0.000 0.772 472 P CB 0.911 32.071 31.700 -0.900 0.000 0.855 473 R N 0.389 120.692 120.500 -0.328 0.000 2.287 473 R HA 0.175 4.514 4.340 -0.002 0.000 0.197 473 R C 0.211 176.420 176.300 -0.152 0.000 0.900 473 R CA 0.235 56.234 56.100 -0.168 0.000 1.052 473 R CB 0.211 30.458 30.300 -0.088 0.000 1.117 473 R HN 0.616 nan 8.270 nan 0.000 0.568 474 H N -1.030 117.767 119.070 -0.455 0.000 3.094 474 H HA 0.481 5.036 4.556 -0.002 0.000 0.346 474 H C -2.015 172.829 175.328 -0.807 0.000 1.238 474 H CA -0.626 55.062 56.048 -0.600 0.000 1.209 474 H CB 1.747 31.172 29.762 -0.562 0.000 1.911 474 H HN 0.071 nan 8.280 nan 0.000 0.540 475 A N 4.535 126.401 122.820 -1.591 0.000 2.285 475 A HA 0.525 4.844 4.320 -0.002 0.000 0.310 475 A C -0.585 176.386 177.584 -1.022 0.000 1.266 475 A CA -0.718 50.594 52.037 -1.208 0.000 0.832 475 A CB 0.503 18.603 19.000 -1.502 0.000 1.163 475 A HN 0.681 nan 8.150 nan 0.000 0.499 476 R N 2.740 122.874 120.500 -0.610 0.000 2.265 476 R HA 0.298 4.636 4.340 -0.002 0.000 0.319 476 R C -0.592 175.596 176.300 -0.187 0.000 1.006 476 R CA -0.320 55.561 56.100 -0.365 0.000 0.880 476 R CB 0.618 30.767 30.300 -0.252 0.000 1.077 476 R HN 0.841 nan 8.270 nan 0.000 0.454 477 Q N 4.790 124.446 119.800 -0.240 0.000 2.286 477 Q HA 0.109 4.447 4.340 -0.002 0.000 0.267 477 Q C 0.869 176.744 176.000 -0.208 0.000 1.028 477 Q CA 0.102 55.659 55.803 -0.410 0.000 0.901 477 Q CB 0.946 29.407 28.738 -0.461 0.000 1.183 477 Q HN 0.713 nan 8.270 nan 0.000 0.392 478 I N -1.269 119.199 120.570 -0.170 0.000 4.187 478 I HA 0.288 4.457 4.170 -0.002 0.000 0.326 478 I C -0.184 175.880 176.117 -0.088 0.000 1.302 478 I CA -0.127 61.127 61.300 -0.077 0.000 1.196 478 I CB 0.634 38.637 38.000 0.004 0.000 1.095 478 I HN 0.275 nan 8.210 nan 0.000 0.411 479 N N 0.868 119.483 118.700 -0.141 0.000 2.331 479 N HA 0.394 5.132 4.740 -0.002 0.000 0.280 479 N C -1.303 174.088 175.510 -0.199 0.000 1.155 479 N CA -0.272 52.694 53.050 -0.141 0.000 0.822 479 N CB 2.604 41.016 38.487 -0.126 0.000 1.619 479 N HN -0.100 nan 8.380 nan 0.000 0.476 480 T N 1.499 115.942 114.554 -0.185 0.000 2.809 480 T HA 0.480 4.829 4.350 -0.002 0.000 0.284 480 T C -0.072 174.457 174.700 -0.285 0.000 0.992 480 T CA -0.480 61.493 62.100 -0.213 0.000 0.957 480 T CB 0.724 69.505 68.868 -0.146 0.000 0.942 480 T HN 0.174 nan 8.240 nan 0.000 0.439 481 L N 4.225 125.170 121.223 -0.464 0.000 2.272 481 L HA 0.437 4.776 4.340 -0.002 0.000 0.284 481 L C 0.318 176.867 176.870 -0.534 0.000 1.045 481 L CA -0.678 53.602 54.840 -0.933 0.000 0.842 481 L CB 0.184 41.249 42.059 -1.658 0.000 1.224 481 L HN 0.621 nan 8.230 nan 0.000 0.430 482 N N 1.532 120.129 118.700 -0.172 0.000 2.819 482 N HA -0.011 4.728 4.740 -0.002 0.000 0.284 482 N C 0.971 176.640 175.510 0.264 0.000 1.196 482 N CA -0.174 52.916 53.050 0.066 0.000 1.114 482 N CB 0.261 38.802 38.487 0.090 0.000 1.437 482 N HN 0.502 nan 8.380 nan 0.000 0.518 483 H N 1.677 120.853 119.070 0.176 0.000 2.321 483 H HA -0.059 4.495 4.556 -0.002 0.000 0.300 483 H C 1.769 177.194 175.328 0.160 0.000 1.087 483 H CA 2.454 58.673 56.048 0.285 0.000 1.319 483 H CB 0.175 30.059 29.762 0.203 0.000 1.379 483 H HN 0.649 nan 8.280 nan 0.000 0.501 484 G N -1.284 107.658 108.800 0.237 0.000 2.195 484 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.224 484 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.224 484 G C -0.177 174.830 174.900 0.178 0.000 0.990 484 G CA 0.270 45.458 45.100 0.146 0.000 0.639 484 G HN 0.436 nan 8.290 nan 0.000 0.514 485 E N -0.493 119.880 120.200 0.288 0.000 2.393 485 E HA 0.535 4.883 4.350 -0.002 0.000 0.273 485 E C 0.109 176.785 176.600 0.127 0.000 0.918 485 E CA -0.753 55.772 56.400 0.208 0.000 0.773 485 E CB 2.188 32.029 29.700 0.234 0.000 1.275 485 E HN 0.238 nan 8.360 nan 0.000 0.451 486 V N 1.492 121.468 119.914 0.103 0.000 2.557 486 V HA -0.036 4.082 4.120 -0.002 0.000 0.301 486 V C 0.324 176.406 176.094 -0.019 0.000 1.026 486 V CA 0.120 62.447 62.300 0.045 0.000 1.137 486 V CB 0.367 32.218 31.823 0.047 0.000 0.917 486 V HN 0.340 nan 8.190 nan 0.000 0.484 487 V N 5.824 125.701 119.914 -0.062 0.000 2.299 487 V HA 0.051 4.169 4.120 -0.002 0.000 0.255 487 V C 0.912 176.967 176.094 -0.064 0.000 1.100 487 V CA -0.190 62.038 62.300 -0.119 0.000 0.938 487 V CB 0.310 32.063 31.823 -0.116 0.000 1.139 487 V HN 1.165 nan 8.190 nan 0.000 0.490 488 C N 3.361 122.630 119.300 -0.050 0.000 2.539 488 C HA 0.537 4.996 4.460 -0.002 0.000 0.268 488 C C 1.286 176.266 174.990 -0.017 0.000 1.395 488 C CA 0.290 59.286 59.018 -0.037 0.000 1.757 488 C CB -1.226 26.499 27.740 -0.026 0.000 1.851 488 C HN 0.880 nan 8.230 nan 0.000 0.545 489 A N 0.227 123.042 122.820 -0.010 0.000 2.520 489 A HA 0.723 5.041 4.320 -0.002 0.000 0.298 489 A C -0.960 176.649 177.584 0.041 0.000 1.051 489 A CA -0.255 51.795 52.037 0.023 0.000 0.690 489 A CB 1.164 20.186 19.000 0.037 0.000 1.281 489 A HN 0.692 nan 8.150 nan 0.000 0.402 490 V N -1.325 118.630 119.914 0.068 0.000 2.932 490 V HA 0.971 5.090 4.120 -0.002 0.000 0.307 490 V C -0.604 175.569 176.094 0.132 0.000 1.147 490 V CA -0.207 62.154 62.300 0.103 0.000 0.951 490 V CB 1.264 33.134 31.823 0.079 0.000 1.031 490 V HN 1.396 nan 8.190 nan 0.000 0.426 491 T N 3.552 118.219 114.554 0.188 0.000 2.894 491 T HA 0.770 5.119 4.350 -0.002 0.000 0.309 491 T C -1.353 173.510 174.700 0.271 0.000 1.208 491 T CA -0.393 61.824 62.100 0.195 0.000 1.016 491 T CB 1.495 70.447 68.868 0.139 0.000 1.192 491 T HN 0.789 nan 8.240 nan 0.000 0.491 492 I N 2.995 123.703 120.570 0.230 0.000 2.530 492 I HA 0.442 4.611 4.170 -0.002 0.000 0.297 492 I C 0.785 177.033 176.117 0.218 0.000 1.011 492 I CA -0.971 60.465 61.300 0.227 0.000 1.107 492 I CB 2.299 40.398 38.000 0.166 0.000 1.285 492 I HN 0.741 nan 8.210 nan 0.000 0.436 493 S N 3.389 119.239 115.700 0.250 0.000 2.608 493 S HA 0.275 4.744 4.470 -0.002 0.000 0.261 493 S C -0.319 174.350 174.600 0.115 0.000 1.314 493 S CA -0.479 57.849 58.200 0.213 0.000 0.992 493 S CB 1.042 64.412 63.200 0.283 0.000 0.935 493 S HN 0.702 nan 8.310 nan 0.000 0.564 494 N N 1.343 120.097 118.700 0.089 0.000 2.533 494 N HA 0.445 5.184 4.740 -0.002 0.000 0.289 494 N C -2.839 172.699 175.510 0.047 0.000 1.103 494 N CA -1.582 51.493 53.050 0.042 0.000 0.877 494 N CB 1.282 39.773 38.487 0.006 0.000 1.419 494 N HN 0.585 nan 8.380 nan 0.000 0.517 495 P HA 0.125 nan 4.420 nan 0.000 0.270 495 P C -0.551 176.771 177.300 0.038 0.000 1.223 495 P CA -0.111 63.009 63.100 0.033 0.000 0.785 495 P CB 0.280 31.998 31.700 0.030 0.000 0.923 496 T N 2.007 116.580 114.554 0.032 0.000 2.829 496 T HA 0.104 4.453 4.350 -0.002 0.000 0.293 496 T C 1.013 175.676 174.700 -0.063 0.000 0.970 496 T CA 0.200 62.302 62.100 0.004 0.000 1.168 496 T CB 0.804 69.686 68.868 0.024 0.000 0.911 496 T HN 0.624 nan 8.240 nan 0.000 0.535 497 R N 1.785 122.226 120.500 -0.099 0.000 3.643 497 R HA 0.064 4.403 4.340 -0.002 0.000 0.069 497 R C -0.554 175.529 176.300 -0.360 0.000 0.766 497 R CA -0.163 55.790 56.100 -0.245 0.000 2.179 497 R CB 0.455 30.598 30.300 -0.261 0.000 1.514 497 R HN 0.700 nan 8.270 nan 0.000 0.455 498 H N 0.164 119.229 119.070 -0.009 0.000 2.492 498 H HA 0.535 5.089 4.556 -0.002 0.000 0.345 498 H C -1.177 174.123 175.328 -0.047 0.000 1.136 498 H CA -0.670 55.336 56.048 -0.071 0.000 1.202 498 H CB 2.580 32.264 29.762 -0.131 0.000 1.524 498 H HN -0.150 nan 8.280 nan 0.000 0.506 499 V N 3.346 123.282 119.914 0.035 0.000 2.628 499 V HA 0.258 4.377 4.120 -0.002 0.000 0.306 499 V C -1.046 175.053 176.094 0.008 0.000 1.045 499 V CA -0.769 61.590 62.300 0.099 0.000 0.905 499 V CB 1.131 33.001 31.823 0.078 0.000 0.997 499 V HN 0.658 nan 8.190 nan 0.000 0.436 500 Y N 1.688 122.120 120.300 0.221 0.000 2.341 500 Y HA 0.605 5.154 4.550 -0.002 0.000 0.338 500 Y C 0.583 176.604 175.900 0.201 0.000 0.965 500 Y CA -0.791 57.433 58.100 0.207 0.000 1.108 500 Y CB 2.130 40.646 38.460 0.092 0.000 1.180 500 Y HN 0.681 nan 8.280 nan 0.000 0.458 501 T N -0.412 114.380 114.554 0.397 0.000 2.807 501 T HA 0.774 5.123 4.350 -0.002 0.000 0.279 501 T C -0.008 174.786 174.700 0.157 0.000 0.993 501 T CA -0.959 61.295 62.100 0.256 0.000 0.970 501 T CB 1.610 70.677 68.868 0.332 0.000 0.950 501 T HN 0.877 nan 8.240 nan 0.000 0.441 502 G N 0.831 109.626 108.800 -0.008 0.000 2.422 502 G HA2 0.628 4.587 3.960 -0.002 0.000 0.317 502 G HA3 0.628 4.587 3.960 -0.002 0.000 0.317 502 G C 0.162 174.940 174.900 -0.203 0.000 1.210 502 G CA -0.499 44.575 45.100 -0.043 0.000 0.930 502 G HN 1.046 nan 8.290 nan 0.000 0.468 503 G N 0.958 109.619 108.800 -0.231 0.000 3.414 503 G HA2 0.454 4.413 3.960 -0.002 0.000 0.189 503 G HA3 0.454 4.413 3.960 -0.002 0.000 0.189 503 G C -0.329 174.601 174.900 0.050 0.000 1.329 503 G CA -0.500 44.501 45.100 -0.164 0.000 0.851 503 G HN 0.612 nan 8.290 nan 0.000 0.671 504 K N 0.575 121.008 120.400 0.055 0.000 2.334 504 K HA 0.468 4.787 4.320 -0.002 0.000 0.265 504 K C 0.570 177.129 176.600 -0.069 0.000 1.039 504 K CA 0.281 56.493 56.287 -0.125 0.000 0.920 504 K CB 0.432 32.725 32.500 -0.345 0.000 1.160 504 K HN 1.008 nan 8.250 nan 0.000 0.451 505 G N 2.763 111.534 108.800 -0.049 0.000 2.225 505 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 505 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 505 G C -0.307 174.609 174.900 0.026 0.000 1.024 505 G CA 0.338 45.432 45.100 -0.010 0.000 0.784 505 G HN 0.719 nan 8.290 nan 0.000 0.507 506 C N -0.609 118.728 119.300 0.061 0.000 3.146 506 C HA 0.549 5.008 4.460 -0.002 0.000 0.405 506 C C -0.431 174.637 174.990 0.130 0.000 1.012 506 C CA -0.319 58.733 59.018 0.056 0.000 1.217 506 C CB 1.072 28.837 27.740 0.042 0.000 1.599 506 C HN 0.792 nan 8.230 nan 0.000 0.567 507 V N 6.257 126.170 119.914 -0.000 0.000 2.435 507 V HA 0.538 4.656 4.120 -0.002 0.000 0.290 507 V C -0.007 176.099 176.094 0.020 0.000 1.030 507 V CA -0.360 61.976 62.300 0.061 0.000 0.881 507 V CB 1.747 33.514 31.823 -0.092 0.000 0.983 507 V HN 0.828 nan 8.190 nan 0.000 0.445 508 K N 3.027 123.527 120.400 0.167 0.000 2.203 508 K HA 0.773 5.092 4.320 -0.002 0.000 0.251 508 K C -1.288 175.162 176.600 -0.252 0.000 0.944 508 K CA -0.723 55.472 56.287 -0.153 0.000 0.829 508 K CB 2.413 34.751 32.500 -0.270 0.000 1.125 508 K HN 0.445 nan 8.250 nan 0.000 0.430 509 V N 2.229 121.792 119.914 -0.585 0.000 2.417 509 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 509 V C -1.250 174.439 176.094 -0.675 0.000 1.024 509 V CA -0.927 61.014 62.300 -0.599 0.000 0.861 509 V CB 0.626 32.121 31.823 -0.547 0.000 0.985 509 V HN 0.674 nan 8.190 nan 0.000 0.436 510 W N 1.631 122.809 121.300 -0.205 0.000 2.702 510 W HA 0.547 5.206 4.660 -0.002 0.000 0.331 510 W C -0.299 176.195 176.519 -0.041 0.000 1.049 510 W CA -0.750 56.538 57.345 -0.095 0.000 1.230 510 W CB 1.022 30.430 29.460 -0.087 0.000 1.408 510 W HN 0.432 nan 8.180 nan 0.000 0.492 511 D N 3.847 124.344 120.400 0.162 0.000 2.412 511 D HA 0.177 4.815 4.640 -0.002 0.000 0.224 511 D C 0.656 176.938 176.300 -0.030 0.000 1.093 511 D CA -0.297 53.700 54.000 -0.004 0.000 0.850 511 D CB 0.798 41.591 40.800 -0.012 0.000 1.046 511 D HN 0.560 nan 8.370 nan 0.000 0.507 512 I N 1.079 121.589 120.570 -0.100 0.000 3.812 512 I HA 0.094 4.263 4.170 -0.002 0.000 0.320 512 I C 0.980 177.006 176.117 -0.151 0.000 1.276 512 I CA -0.200 61.028 61.300 -0.119 0.000 1.164 512 I CB 0.055 37.943 38.000 -0.186 0.000 1.009 512 I HN 0.124 nan 8.210 nan 0.000 0.431 513 S N -0.681 114.927 115.700 -0.153 0.000 2.679 513 S HA 0.330 4.799 4.470 -0.002 0.000 0.233 513 S C 0.455 175.015 174.600 -0.067 0.000 0.951 513 S CA 0.211 58.340 58.200 -0.118 0.000 0.973 513 S CB -1.335 61.783 63.200 -0.136 0.000 0.778 513 S HN 0.762 nan 8.310 nan 0.000 0.477 519 S N 1.846 117.651 115.700 0.176 0.000 2.690 519 S HA 0.533 5.001 4.470 -0.002 0.000 0.291 519 S C -2.697 171.833 174.600 -0.118 0.000 1.138 519 S CA -1.117 57.152 58.200 0.115 0.000 1.013 519 S CB 1.539 64.739 63.200 0.001 0.000 1.053 519 S HN 0.016 nan 8.310 nan 0.000 0.539 520 P HA 0.037 nan 4.420 nan 0.000 0.266 520 P C 0.663 177.697 177.300 -0.443 0.000 1.195 520 P CA -0.204 62.338 63.100 -0.931 0.000 0.768 520 P CB 0.348 31.391 31.700 -1.096 0.000 0.838 521 V N -0.359 119.334 119.914 -0.368 0.000 3.354 521 V HA 0.199 4.317 4.120 -0.002 0.000 0.258 521 V C 0.656 176.616 176.094 -0.223 0.000 1.159 521 V CA 0.884 63.060 62.300 -0.207 0.000 1.125 521 V CB -0.159 31.604 31.823 -0.100 0.000 0.774 521 V HN 0.578 nan 8.190 nan 0.000 0.464 522 S N -0.366 115.146 115.700 -0.312 0.000 2.636 522 S HA 0.591 5.060 4.470 -0.002 0.000 0.266 522 S C -1.877 172.534 174.600 -0.316 0.000 1.147 522 S CA -0.203 57.841 58.200 -0.259 0.000 0.815 522 S CB 1.900 64.978 63.200 -0.204 0.000 1.119 522 S HN 0.893 nan 8.310 nan 0.000 0.470 523 Q N 1.446 121.099 119.800 -0.246 0.000 2.472 523 Q HA 0.652 4.991 4.340 -0.002 0.000 0.281 523 Q C -2.025 173.821 176.000 -0.256 0.000 0.997 523 Q CA -1.054 54.593 55.803 -0.259 0.000 0.828 523 Q CB 1.247 29.833 28.738 -0.253 0.000 1.443 523 Q HN 0.586 nan 8.270 nan 0.000 0.390 524 L N 2.161 123.162 121.223 -0.371 0.000 2.342 524 L HA 0.539 4.878 4.340 -0.002 0.000 0.276 524 L C -0.944 175.703 176.870 -0.373 0.000 0.997 524 L CA -0.934 53.501 54.840 -0.674 0.000 0.838 524 L CB 1.500 42.646 42.059 -1.522 0.000 1.224 524 L HN 0.607 nan 8.230 nan 0.000 0.416 525 D N 1.565 121.927 120.400 -0.063 0.000 2.225 525 D HA 0.341 4.980 4.640 -0.002 0.000 0.249 525 D C -0.406 176.024 176.300 0.215 0.000 1.052 525 D CA -0.277 53.759 54.000 0.059 0.000 0.909 525 D CB 2.292 43.127 40.800 0.058 0.000 1.186 525 D HN 0.403 nan 8.370 nan 0.000 0.431 526 C N 0.301 119.686 119.300 0.142 0.000 2.382 526 C HA 0.396 4.854 4.460 -0.002 0.000 0.363 526 C C 2.442 177.489 174.990 0.096 0.000 1.213 526 C CA -0.672 58.441 59.018 0.159 0.000 2.363 526 C CB 0.333 28.135 27.740 0.103 0.000 2.397 526 C HN 0.730 nan 8.230 nan 0.000 0.573 527 L N 1.449 122.716 121.223 0.073 0.000 2.013 527 L HA -0.077 4.261 4.340 -0.002 0.000 0.212 527 L C 0.981 177.865 176.870 0.023 0.000 1.073 527 L CA 2.668 57.529 54.840 0.036 0.000 0.753 527 L CB -1.257 40.811 42.059 0.016 0.000 0.890 527 L HN 0.921 nan 8.230 nan 0.000 0.432 528 N N -0.830 117.882 118.700 0.019 0.000 2.476 528 N HA 0.297 5.035 4.740 -0.002 0.000 0.257 528 N C 0.917 176.420 175.510 -0.011 0.000 0.970 528 N CA -0.536 52.515 53.050 0.002 0.000 0.938 528 N CB 0.806 39.294 38.487 0.000 0.000 1.144 528 N HN 0.501 nan 8.380 nan 0.000 0.500 529 R N 1.522 122.010 120.500 -0.020 0.000 2.366 529 R HA 0.067 4.406 4.340 -0.002 0.000 0.201 529 R C -0.623 175.622 176.300 -0.092 0.000 1.057 529 R CA 0.692 56.768 56.100 -0.039 0.000 1.086 529 R CB -0.024 30.259 30.300 -0.029 0.000 0.914 529 R HN 0.435 nan 8.270 nan 0.000 0.476 530 D N 0.084 120.423 120.400 -0.101 0.000 2.433 530 D HA 0.055 4.693 4.640 -0.002 0.000 0.211 530 D C -0.413 175.750 176.300 -0.228 0.000 1.114 530 D CA -0.038 53.856 54.000 -0.177 0.000 0.837 530 D CB 0.222 40.966 40.800 -0.094 0.000 0.984 530 D HN 0.167 nan 8.370 nan 0.000 0.505 531 N N 1.366 119.993 118.700 -0.123 0.000 2.420 531 N HA 0.017 4.756 4.740 -0.002 0.000 0.262 531 N C -0.530 174.940 175.510 -0.067 0.000 1.144 531 N CA 0.088 53.109 53.050 -0.048 0.000 0.952 531 N CB 0.374 38.870 38.487 0.016 0.000 1.081 531 N HN 0.045 nan 8.380 nan 0.000 0.480 532 Y N 2.145 122.469 120.300 0.040 0.000 2.496 532 Y HA 0.172 4.721 4.550 -0.002 0.000 0.334 532 Y C 1.116 177.037 175.900 0.036 0.000 1.080 532 Y CA -0.016 58.102 58.100 0.030 0.000 1.355 532 Y CB 0.412 38.883 38.460 0.017 0.000 1.193 532 Y HN 0.310 nan 8.280 nan 0.000 0.523 533 I N 5.182 125.857 120.570 0.175 0.000 2.474 533 I HA 0.176 4.345 4.170 -0.002 0.000 0.287 533 I C 0.923 177.104 176.117 0.106 0.000 1.048 533 I CA -0.223 61.147 61.300 0.116 0.000 1.383 533 I CB 0.954 38.997 38.000 0.072 0.000 1.412 533 I HN 0.604 nan 8.210 nan 0.000 0.531 534 R N 2.610 123.170 120.500 0.100 0.000 2.344 534 R HA 0.313 4.652 4.340 -0.002 0.000 0.209 534 R C -0.012 176.330 176.300 0.070 0.000 0.886 534 R CA 0.136 56.283 56.100 0.079 0.000 1.040 534 R CB 0.696 31.072 30.300 0.126 0.000 1.114 534 R HN 0.626 nan 8.270 nan 0.000 0.547 535 S N -0.114 115.630 115.700 0.074 0.000 2.552 535 S HA 0.495 4.964 4.470 -0.002 0.000 0.272 535 S C -1.669 172.964 174.600 0.056 0.000 1.150 535 S CA -0.624 57.617 58.200 0.068 0.000 0.849 535 S CB 1.195 64.444 63.200 0.082 0.000 1.113 535 S HN 0.309 nan 8.310 nan 0.000 0.458 536 C N 3.127 122.456 119.300 0.049 0.000 2.871 536 C HA 0.873 5.332 4.460 -0.002 0.000 0.378 536 C C -1.513 173.485 174.990 0.015 0.000 1.052 536 C CA -1.012 58.019 59.018 0.023 0.000 1.250 536 C CB 0.962 28.708 27.740 0.010 0.000 1.689 536 C HN 0.736 nan 8.230 nan 0.000 0.506 537 K N 2.933 123.332 120.400 -0.002 0.000 2.371 537 K HA 0.725 5.044 4.320 -0.002 0.000 0.251 537 K C -1.008 175.564 176.600 -0.046 0.000 0.934 537 K CA -0.430 55.859 56.287 0.004 0.000 0.798 537 K CB 2.432 34.962 32.500 0.049 0.000 1.204 537 K HN 0.854 nan 8.250 nan 0.000 0.427 538 L N 2.533 123.722 121.223 -0.056 0.000 2.344 538 L HA 0.496 4.834 4.340 -0.002 0.000 0.272 538 L C 0.237 177.102 176.870 -0.007 0.000 1.035 538 L CA -0.977 53.812 54.840 -0.084 0.000 0.807 538 L CB 0.847 42.835 42.059 -0.119 0.000 1.237 538 L HN 0.288 nan 8.230 nan 0.000 0.442 539 L N 2.511 123.733 121.223 -0.002 0.000 2.421 539 L HA 0.249 4.588 4.340 -0.002 0.000 0.263 539 L C -1.372 175.519 176.870 0.035 0.000 1.122 539 L CA -1.593 53.264 54.840 0.028 0.000 0.804 539 L CB 0.699 42.775 42.059 0.029 0.000 1.150 539 L HN 0.395 nan 8.230 nan 0.000 0.457 540 P HA -0.262 nan 4.420 nan 0.000 0.219 540 P C 0.963 178.288 177.300 0.042 0.000 1.161 540 P CA 1.750 64.877 63.100 0.045 0.000 0.909 540 P CB -0.038 31.690 31.700 0.047 0.000 0.793 541 D N -1.870 118.554 120.400 0.041 0.000 2.104 541 D HA -0.142 4.496 4.640 -0.002 0.000 0.194 541 D C 1.567 177.897 176.300 0.049 0.000 0.994 541 D CA 1.859 55.885 54.000 0.042 0.000 0.830 541 D CB -1.038 39.786 40.800 0.040 0.000 0.959 541 D HN 0.352 nan 8.370 nan 0.000 0.452 542 G N 0.008 108.833 108.800 0.043 0.000 2.148 542 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.203 542 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.203 542 G C 1.012 175.938 174.900 0.043 0.000 0.993 542 G CA 0.402 45.531 45.100 0.049 0.000 0.661 542 G HN 0.840 nan 8.290 nan 0.000 0.518 543 C N 0.951 120.271 119.300 0.034 0.000 2.855 543 C HA 0.801 5.260 4.460 -0.002 0.000 0.279 543 C C 1.013 176.020 174.990 0.028 0.000 1.270 543 C CA 1.157 60.196 59.018 0.035 0.000 1.702 543 C CB -0.341 27.421 27.740 0.037 0.000 1.949 543 C HN 0.417 nan 8.230 nan 0.000 0.618 544 T N 1.064 115.624 114.554 0.010 0.000 2.971 544 T HA 0.580 4.929 4.350 -0.002 0.000 0.304 544 T C -1.285 173.399 174.700 -0.027 0.000 1.038 544 T CA -0.173 61.934 62.100 0.013 0.000 1.007 544 T CB 1.879 70.757 68.868 0.017 0.000 1.055 544 T HN 0.305 nan 8.240 nan 0.000 0.451 545 L N 4.102 125.322 121.223 -0.004 0.000 2.362 545 L HA 0.711 5.050 4.340 -0.002 0.000 0.275 545 L C -1.371 175.527 176.870 0.047 0.000 0.998 545 L CA -0.651 54.151 54.840 -0.064 0.000 0.820 545 L CB 1.119 43.062 42.059 -0.194 0.000 1.270 545 L HN 0.662 nan 8.230 nan 0.000 0.415 546 I N 5.655 126.232 120.570 0.011 0.000 2.321 546 I HA 0.446 4.614 4.170 -0.002 0.000 0.291 546 I C -0.783 175.358 176.117 0.041 0.000 0.998 546 I CA -0.816 60.505 61.300 0.034 0.000 1.227 546 I CB 1.662 39.660 38.000 -0.003 0.000 1.368 546 I HN 0.254 nan 8.210 nan 0.000 0.466 547 V N 5.311 125.280 119.914 0.090 0.000 2.448 547 V HA 0.744 4.862 4.120 -0.002 0.000 0.295 547 V C 0.405 176.534 176.094 0.058 0.000 1.025 547 V CA -0.429 61.918 62.300 0.080 0.000 0.859 547 V CB 1.539 33.436 31.823 0.124 0.000 0.988 547 V HN 0.908 nan 8.190 nan 0.000 0.431 548 G N 1.861 110.691 108.800 0.049 0.000 2.519 548 G HA2 0.879 4.837 3.960 -0.002 0.000 0.307 548 G HA3 0.879 4.837 3.960 -0.002 0.000 0.307 548 G C -0.326 174.620 174.900 0.076 0.000 1.266 548 G CA -0.100 45.025 45.100 0.042 0.000 0.970 548 G HN 1.175 nan 8.290 nan 0.000 0.481 549 G N -0.792 108.060 108.800 0.086 0.000 2.450 549 G HA2 0.379 4.338 3.960 -0.002 0.000 0.273 549 G HA3 0.379 4.338 3.960 -0.002 0.000 0.273 549 G C -0.838 174.147 174.900 0.141 0.000 1.221 549 G CA -0.714 44.464 45.100 0.130 0.000 0.900 549 G HN 0.512 nan 8.290 nan 0.000 0.483 550 E N 0.921 121.225 120.200 0.173 0.000 2.467 550 E HA 0.459 4.808 4.350 -0.002 0.000 0.321 550 E C 0.176 176.841 176.600 0.108 0.000 1.388 550 E CA 0.285 56.787 56.400 0.170 0.000 1.508 550 E CB 0.076 29.906 29.700 0.217 0.000 1.250 550 E HN 0.706 nan 8.360 nan 0.000 0.500 551 A N 0.504 123.367 122.820 0.072 0.000 2.606 551 A HA 0.353 4.671 4.320 -0.002 0.000 0.293 551 A C 0.301 177.897 177.584 0.020 0.000 1.082 551 A CA -0.802 51.261 52.037 0.043 0.000 0.685 551 A CB 1.341 20.364 19.000 0.040 0.000 1.284 551 A HN 0.231 nan 8.150 nan 0.000 0.408 552 S N -0.222 115.485 115.700 0.013 0.000 2.768 552 S HA 0.445 4.913 4.470 -0.002 0.000 0.246 552 S C 0.229 174.824 174.600 -0.009 0.000 1.006 552 S CA 0.460 58.664 58.200 0.007 0.000 1.075 552 S CB -0.504 62.705 63.200 0.014 0.000 0.786 552 S HN 1.556 nan 8.310 nan 0.000 0.468 553 T N 0.944 115.479 114.554 -0.031 0.000 3.012 553 T HA 0.486 4.835 4.350 -0.002 0.000 0.330 553 T C -1.497 173.136 174.700 -0.111 0.000 1.321 553 T CA -0.751 61.299 62.100 -0.084 0.000 1.067 553 T CB 0.839 69.663 68.868 -0.074 0.000 1.235 553 T HN 0.321 nan 8.240 nan 0.000 0.479 554 L N 3.625 124.715 121.223 -0.221 0.000 2.275 554 L HA 0.565 4.903 4.340 -0.002 0.000 0.288 554 L C 0.264 177.022 176.870 -0.186 0.000 1.046 554 L CA -0.745 53.965 54.840 -0.216 0.000 0.805 554 L CB 1.808 43.635 42.059 -0.387 0.000 1.193 554 L HN 0.589 nan 8.230 nan 0.000 0.426 555 S N 4.486 120.151 115.700 -0.058 0.000 2.429 555 S HA 0.530 4.998 4.470 -0.002 0.000 0.302 555 S C -0.104 174.502 174.600 0.009 0.000 1.115 555 S CA -0.464 57.705 58.200 -0.052 0.000 1.095 555 S CB 0.777 64.048 63.200 0.118 0.000 0.987 555 S HN 0.348 nan 8.310 nan 0.000 0.474 556 I N 3.397 123.883 120.570 -0.139 0.000 2.297 556 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 556 I C -0.865 175.185 176.117 -0.111 0.000 1.033 556 I CA -0.414 60.848 61.300 -0.064 0.000 1.253 556 I CB 0.536 38.470 38.000 -0.110 0.000 1.396 556 I HN 0.560 nan 8.210 nan 0.000 0.476 557 W N 4.759 126.017 121.300 -0.070 0.000 2.469 557 W HA 0.296 4.955 4.660 -0.002 0.000 0.320 557 W C 0.097 176.586 176.519 -0.051 0.000 1.086 557 W CA -0.424 56.889 57.345 -0.054 0.000 1.211 557 W CB 0.799 30.233 29.460 -0.043 0.000 1.298 557 W HN 0.362 nan 8.180 nan 0.000 0.525 558 D N 2.870 123.364 120.400 0.156 0.000 2.313 558 D HA 0.244 4.883 4.640 -0.002 0.000 0.239 558 D C -0.304 176.068 176.300 0.120 0.000 1.142 558 D CA -0.165 53.888 54.000 0.090 0.000 0.847 558 D CB 0.719 41.536 40.800 0.028 0.000 1.082 558 D HN 0.371 nan 8.370 nan 0.000 0.480 559 L N 3.168 124.445 121.223 0.090 0.000 3.064 559 L HA 0.577 4.915 4.340 -0.002 0.000 0.233 559 L C 0.348 177.246 176.870 0.046 0.000 1.333 559 L CA -0.409 54.475 54.840 0.074 0.000 1.140 559 L CB -0.398 41.701 42.059 0.065 0.000 1.519 559 L HN 0.386 nan 8.230 nan 0.000 0.493 565 R N 0.639 121.270 120.500 0.219 0.000 2.752 565 R HA 0.771 5.110 4.340 -0.002 0.000 0.271 565 R C -0.710 175.410 176.300 -0.299 0.000 1.026 565 R CA -0.796 55.336 56.100 0.052 0.000 0.901 565 R CB 0.519 30.796 30.300 -0.038 0.000 1.243 565 R HN 0.514 nan 8.270 nan 0.000 0.463 566 I N 2.360 122.414 120.570 -0.860 0.000 2.664 566 I HA -0.010 4.159 4.170 -0.002 0.000 0.284 566 I C 1.743 177.581 176.117 -0.465 0.000 1.154 566 I CA 0.411 61.108 61.300 -1.005 0.000 1.402 566 I CB 1.018 38.435 38.000 -0.972 0.000 1.395 566 I HN 0.894 nan 8.210 nan 0.000 0.545 567 K N 5.703 125.896 120.400 -0.346 0.000 2.137 567 K HA 0.193 4.512 4.320 -0.002 0.000 0.202 567 K C 0.503 176.985 176.600 -0.197 0.000 1.052 567 K CA 0.919 57.085 56.287 -0.201 0.000 0.961 567 K CB 0.339 32.763 32.500 -0.127 0.000 0.741 567 K HN 0.815 nan 8.250 nan 0.000 0.452 568 A N 0.346 123.025 122.820 -0.234 0.000 2.566 568 A HA 0.442 4.761 4.320 -0.002 0.000 0.290 568 A C -1.829 175.619 177.584 -0.227 0.000 1.071 568 A CA -0.875 51.044 52.037 -0.198 0.000 0.658 568 A CB 1.121 20.031 19.000 -0.151 0.000 1.285 568 A HN 0.175 nan 8.150 nan 0.000 0.427 569 E N 0.382 120.464 120.200 -0.196 0.000 2.256 569 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 569 E C -1.521 174.941 176.600 -0.230 0.000 0.877 569 E CA -0.552 55.722 56.400 -0.210 0.000 0.757 569 E CB 2.223 31.821 29.700 -0.169 0.000 1.183 569 E HN 0.491 nan 8.360 nan 0.000 0.418 570 L N 2.922 123.917 121.223 -0.380 0.000 2.283 570 L HA 0.340 4.679 4.340 -0.002 0.000 0.281 570 L C -0.181 176.420 176.870 -0.449 0.000 1.033 570 L CA -0.541 53.903 54.840 -0.659 0.000 0.848 570 L CB 0.935 42.084 42.059 -1.517 0.000 1.226 570 L HN 0.437 nan 8.230 nan 0.000 0.429 571 T N 1.875 116.375 114.554 -0.090 0.000 2.856 571 T HA 0.599 4.948 4.350 -0.002 0.000 0.292 571 T C 0.410 175.245 174.700 0.224 0.000 0.980 571 T CA -0.205 61.916 62.100 0.035 0.000 1.091 571 T CB 1.514 70.407 68.868 0.042 0.000 0.936 571 T HN 0.767 nan 8.240 nan 0.000 0.503 572 S N 0.558 116.358 115.700 0.167 0.000 2.599 572 S HA 0.743 5.212 4.470 -0.002 0.000 0.294 572 S C 1.373 176.029 174.600 0.093 0.000 1.094 572 S CA -0.331 57.994 58.200 0.208 0.000 0.931 572 S CB 0.720 nan 63.200 nan 0.000 1.093 572 S HN 0.715 nan 8.310 nan 0.000 0.488 573 S N 0.178 115.916 115.700 0.063 0.000 2.453 573 S HA 0.529 4.998 4.470 -0.002 0.000 0.231 573 S C 1.192 175.805 174.600 0.021 0.000 1.005 573 S CA 1.107 59.325 58.200 0.030 0.000 0.949 573 S CB -0.516 62.692 63.200 0.013 0.000 0.774 573 S HN 1.723 nan 8.310 nan 0.000 0.510 574 A N 1.685 124.518 122.820 0.023 0.000 2.462 574 A HA 0.502 4.821 4.320 -0.002 0.000 0.243 574 A C -0.971 176.606 177.584 -0.011 0.000 1.076 574 A CA -0.902 51.133 52.037 -0.003 0.000 0.773 574 A CB -0.018 18.973 19.000 -0.015 0.000 1.010 574 A HN 0.206 nan 8.150 nan 0.000 0.493 575 P HA -0.001 nan 4.420 nan 0.000 0.215 575 P C 0.341 177.628 177.300 -0.022 0.000 1.153 575 P CA 2.233 65.326 63.100 -0.012 0.000 0.853 575 P CB 0.212 31.910 31.700 -0.004 0.000 0.788 576 A N -2.816 119.949 122.820 -0.092 0.000 2.599 576 A HA 0.549 4.867 4.320 -0.002 0.000 0.290 576 A C -1.493 175.964 177.584 -0.212 0.000 1.101 576 A CA -0.477 51.505 52.037 -0.092 0.000 0.674 576 A CB 0.740 19.745 19.000 0.008 0.000 1.277 576 A HN 0.088 nan 8.150 nan 0.000 0.419 577 C N 0.120 119.372 119.300 -0.081 0.000 2.322 577 C HA 0.753 5.211 4.460 -0.002 0.000 0.324 577 C C 0.291 175.365 174.990 0.140 0.000 1.284 577 C CA -0.349 58.643 59.018 -0.044 0.000 1.606 577 C CB -0.941 26.810 27.740 0.018 0.000 2.251 577 C HN 0.786 nan 8.230 nan 0.000 0.502 578 Y N 3.363 123.686 120.300 0.038 0.000 2.481 578 Y HA 0.421 4.970 4.550 -0.002 0.000 0.258 578 Y C 1.241 177.160 175.900 0.033 0.000 1.103 578 Y CA 0.080 58.194 58.100 0.025 0.000 1.287 578 Y CB 0.424 38.893 38.460 0.015 0.000 1.108 578 Y HN 0.851 nan 8.280 nan 0.000 0.529 579 A N 0.565 123.505 122.820 0.199 0.000 2.605 579 A HA 0.676 4.994 4.320 -0.002 0.000 0.294 579 A C -1.845 175.821 177.584 0.136 0.000 1.062 579 A CA -0.576 51.550 52.037 0.148 0.000 0.682 579 A CB 1.027 20.114 19.000 0.145 0.000 1.278 579 A HN 0.123 nan 8.150 nan 0.000 0.410 580 L N 0.428 121.727 121.223 0.127 0.000 2.354 580 L HA 0.922 5.261 4.340 -0.002 0.000 0.264 580 L C 0.078 177.045 176.870 0.160 0.000 1.008 580 L CA -0.785 54.139 54.840 0.140 0.000 0.819 580 L CB 2.353 44.473 42.059 0.101 0.000 1.339 580 L HN 1.099 nan 8.230 nan 0.000 0.420 581 A N 2.615 125.568 122.820 0.221 0.000 2.459 581 A HA 0.781 5.100 4.320 -0.002 0.000 0.296 581 A C -1.295 176.487 177.584 0.330 0.000 1.039 581 A CA -0.425 51.755 52.037 0.239 0.000 0.698 581 A CB 1.423 20.546 19.000 0.205 0.000 1.261 581 A HN 0.413 nan 8.150 nan 0.000 0.405 582 I N 2.243 122.962 120.570 0.248 0.000 2.412 582 I HA 0.389 4.557 4.170 -0.002 0.000 0.296 582 I C 1.091 177.368 176.117 0.267 0.000 0.987 582 I CA -0.276 61.164 61.300 0.232 0.000 1.180 582 I CB 1.489 39.575 38.000 0.143 0.000 1.340 582 I HN 0.804 nan 8.210 nan 0.000 0.455 583 S N 5.965 121.844 115.700 0.299 0.000 2.585 583 S HA 0.284 4.753 4.470 -0.002 0.000 0.273 583 S C -1.842 172.857 174.600 0.166 0.000 1.339 583 S CA -0.799 57.575 58.200 0.290 0.000 1.028 583 S CB 0.829 64.208 63.200 0.299 0.000 0.906 583 S HN 0.428 nan 8.310 nan 0.000 0.528 584 P HA -0.151 nan 4.420 nan 0.000 0.216 584 P C 0.664 178.015 177.300 0.084 0.000 1.153 584 P CA 1.716 64.875 63.100 0.098 0.000 0.858 584 P CB -0.248 31.499 31.700 0.079 0.000 0.789 585 D N -2.380 118.069 120.400 0.083 0.000 2.378 585 D HA -0.021 4.617 4.640 -0.002 0.000 0.227 585 D C 0.371 176.708 176.300 0.062 0.000 1.012 585 D CA 0.508 54.546 54.000 0.063 0.000 0.905 585 D CB -0.804 40.028 40.800 0.054 0.000 0.895 585 D HN -0.110 nan 8.370 nan 0.000 0.532 586 S N -1.294 114.452 115.700 0.077 0.000 3.476 586 S HA -0.287 4.182 4.470 -0.002 0.000 0.309 586 S C 1.009 175.646 174.600 0.060 0.000 1.222 586 S CA 1.186 59.429 58.200 0.072 0.000 0.922 586 S CB -1.775 61.462 63.200 0.062 0.000 1.023 586 S HN 0.619 nan 8.310 nan 0.000 0.591 587 K N 0.126 120.558 120.400 0.053 0.000 2.354 587 K HA 0.334 4.653 4.320 -0.002 0.000 0.194 587 K C -0.020 176.591 176.600 0.020 0.000 1.038 587 K CA 0.482 56.794 56.287 0.040 0.000 1.052 587 K CB 0.577 33.093 32.500 0.026 0.000 0.861 587 K HN 0.302 nan 8.250 nan 0.000 0.535 588 V N 0.531 120.445 119.914 0.001 0.000 2.735 588 V HA 0.297 4.416 4.120 -0.002 0.000 0.310 588 V C -0.980 175.044 176.094 -0.116 0.000 1.061 588 V CA -1.195 61.042 62.300 -0.105 0.000 0.913 588 V CB 1.620 33.308 31.823 -0.225 0.000 1.005 588 V HN 0.155 nan 8.190 nan 0.000 0.428 589 C N 5.209 124.414 119.300 -0.159 0.000 2.369 589 C HA 0.763 5.222 4.460 -0.002 0.000 0.322 589 C C -0.779 174.135 174.990 -0.126 0.000 1.258 589 C CA -0.691 58.302 59.018 -0.042 0.000 1.487 589 C CB -0.279 27.484 27.740 0.037 0.000 2.165 589 C HN 0.678 nan 8.230 nan 0.000 0.483 590 F N 4.071 124.099 119.950 0.130 0.000 2.408 590 F HA 0.545 5.071 4.527 -0.002 0.000 0.344 590 F C 0.756 176.631 175.800 0.125 0.000 1.112 590 F CA 0.045 58.122 58.000 0.128 0.000 1.096 590 F CB 1.664 40.737 39.000 0.122 0.000 1.129 590 F HN 0.583 nan 8.300 nan 0.000 0.486 591 S N 2.699 118.567 115.700 0.279 0.000 2.519 591 S HA 0.502 4.970 4.470 -0.002 0.000 0.309 591 S C -1.002 173.689 174.600 0.151 0.000 1.100 591 S CA -0.620 57.698 58.200 0.196 0.000 1.059 591 S CB 0.556 63.864 63.200 0.181 0.000 1.008 591 S HN 0.708 nan 8.310 nan 0.000 0.478 592 C N 5.369 124.743 119.300 0.123 0.000 2.349 592 C HA 0.451 4.909 4.460 -0.002 0.000 0.348 592 C C 0.696 175.682 174.990 -0.008 0.000 1.223 592 C CA -0.836 58.233 59.018 0.085 0.000 1.746 592 C CB -1.887 25.926 27.740 0.121 0.000 2.360 592 C HN 0.878 nan 8.230 nan 0.000 0.533 593 C N 2.826 122.100 119.300 -0.043 0.000 2.459 593 C HA 0.284 4.743 4.460 -0.002 0.000 0.374 593 C C 1.977 176.792 174.990 -0.293 0.000 1.241 593 C CA -0.315 58.615 59.018 -0.147 0.000 2.352 593 C CB 1.014 28.719 27.740 -0.058 0.000 2.490 593 C HN 0.996 nan 8.230 nan 0.000 0.583 594 S N 0.621 116.015 115.700 -0.510 0.000 2.507 594 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 594 S C 0.949 175.461 174.600 -0.147 0.000 0.988 594 S CA 1.566 59.420 58.200 -0.576 0.000 0.944 594 S CB -0.429 62.434 63.200 -0.562 0.000 0.762 594 S HN 0.915 nan 8.310 nan 0.000 0.526 595 D N -0.131 120.218 120.400 -0.084 0.000 2.339 595 D HA 0.276 4.914 4.640 -0.002 0.000 0.217 595 D C 1.464 177.797 176.300 0.055 0.000 1.050 595 D CA 0.649 54.651 54.000 0.002 0.000 0.856 595 D CB -0.457 40.345 40.800 0.003 0.000 0.922 595 D HN 0.543 nan 8.370 nan 0.000 0.518 596 G N -0.158 108.677 108.800 0.058 0.000 2.232 596 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.226 596 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.226 596 G C 0.101 175.112 174.900 0.186 0.000 0.996 596 G CA -0.182 45.016 45.100 0.164 0.000 0.626 596 G HN 0.373 nan 8.290 nan 0.000 0.509 597 N N 0.834 119.585 118.700 0.085 0.000 2.513 597 N HA 0.489 5.228 4.740 -0.002 0.000 0.274 597 N C 0.005 175.519 175.510 0.007 0.000 1.189 597 N CA -0.009 53.063 53.050 0.036 0.000 0.975 597 N CB 0.891 39.373 38.487 -0.008 0.000 1.157 597 N HN 0.106 nan 8.380 nan 0.000 0.465 598 I N 1.343 121.876 120.570 -0.062 0.000 2.337 598 I HA 0.233 4.401 4.170 -0.002 0.000 0.285 598 I C 0.342 176.391 176.117 -0.112 0.000 1.041 598 I CA -1.016 60.264 61.300 -0.034 0.000 1.199 598 I CB -0.075 37.899 38.000 -0.044 0.000 1.370 598 I HN 0.363 nan 8.210 nan 0.000 0.470 599 A N 6.895 129.692 122.820 -0.039 0.000 2.366 599 A HA 0.580 4.898 4.320 -0.002 0.000 0.272 599 A C -0.089 177.414 177.584 -0.135 0.000 1.135 599 A CA -0.332 51.629 52.037 -0.128 0.000 0.804 599 A CB 0.584 19.618 19.000 0.056 0.000 1.064 599 A HN 0.437 nan 8.150 nan 0.000 0.499 600 V N 2.945 122.614 119.914 -0.408 0.000 2.347 600 V HA 0.307 4.425 4.120 -0.002 0.000 0.280 600 V C -0.884 174.930 176.094 -0.468 0.000 1.021 600 V CA -0.269 61.764 62.300 -0.445 0.000 0.847 600 V CB 0.378 31.876 31.823 -0.542 0.000 0.990 600 V HN 0.885 nan 8.190 nan 0.000 0.444 601 W N 2.289 123.413 121.300 -0.293 0.000 2.573 601 W HA 0.442 5.101 4.660 -0.002 0.000 0.326 601 W C 0.156 176.567 176.519 -0.180 0.000 1.049 601 W CA -0.602 56.625 57.345 -0.196 0.000 1.220 601 W CB 1.065 30.443 29.460 -0.137 0.000 1.373 601 W HN 0.444 nan 8.180 nan 0.000 0.507 602 D N 3.794 124.244 120.400 0.084 0.000 2.365 602 D HA 0.096 4.735 4.640 -0.002 0.000 0.237 602 D C 0.963 177.333 176.300 0.118 0.000 1.190 602 D CA 0.121 54.151 54.000 0.051 0.000 0.867 602 D CB 1.008 41.819 40.800 0.018 0.000 1.050 602 D HN 0.416 nan 8.370 nan 0.000 0.491 603 L N 3.333 124.612 121.223 0.093 0.000 1.989 603 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 603 L C 2.465 179.380 176.870 0.075 0.000 1.071 603 L CA 0.913 55.799 54.840 0.077 0.000 0.749 603 L CB -0.625 41.468 42.059 0.057 0.000 0.890 603 L HN 0.619 nan 8.230 nan 0.000 0.431 604 H N 0.798 119.876 119.070 0.014 0.000 2.321 604 H HA -0.141 4.413 4.556 -0.002 0.000 0.300 604 H C 1.737 177.071 175.328 0.010 0.000 1.087 604 H CA 1.805 57.858 56.048 0.008 0.000 1.319 604 H CB 0.161 29.926 29.762 0.005 0.000 1.379 604 H HN 0.368 nan 8.280 nan 0.000 0.501 605 N N 1.103 119.885 118.700 0.136 0.000 2.463 605 N HA -0.077 4.662 4.740 -0.002 0.000 0.181 605 N C 0.048 175.583 175.510 0.043 0.000 1.078 605 N CA 0.330 53.426 53.050 0.077 0.000 0.902 605 N CB 0.098 38.642 38.487 0.096 0.000 0.970 605 N HN 0.429 nan 8.380 nan 0.000 0.451 606 Q N 0.057 119.898 119.800 0.069 0.000 2.452 606 Q HA -0.158 4.180 4.340 -0.002 0.000 0.318 606 Q C -0.567 175.573 176.000 0.233 0.000 1.386 606 Q CA 0.587 56.460 55.803 0.117 0.000 0.872 606 Q CB -1.949 26.800 28.738 0.019 0.000 1.151 606 Q HN 0.185 nan 8.270 nan 0.000 0.417 607 T N -0.263 114.434 114.554 0.238 0.000 2.916 607 T HA 0.550 4.899 4.350 -0.002 0.000 0.305 607 T C -1.332 173.250 174.700 -0.196 0.000 1.119 607 T CA -0.886 61.273 62.100 0.099 0.000 1.008 607 T CB 1.366 70.230 68.868 -0.007 0.000 1.129 607 T HN 0.267 nan 8.240 nan 0.000 0.480 608 L N 6.380 127.187 121.223 -0.692 0.000 2.369 608 L HA 0.391 4.730 4.340 -0.002 0.000 0.279 608 L C 1.241 177.773 176.870 -0.563 0.000 1.108 608 L CA 0.379 54.555 54.840 -1.107 0.000 0.852 608 L CB 0.641 41.948 42.059 -1.254 0.000 1.169 608 L HN 0.610 nan 8.230 nan 0.000 0.452 609 V N 2.966 122.594 119.914 -0.477 0.000 3.307 609 V HA 0.386 4.504 4.120 -0.002 0.000 0.253 609 V C 0.628 176.533 176.094 -0.315 0.000 1.149 609 V CA 0.726 62.837 62.300 -0.314 0.000 1.112 609 V CB -0.805 30.880 31.823 -0.231 0.000 0.777 609 V HN 0.938 nan 8.190 nan 0.000 0.464 610 R N -0.580 119.672 120.500 -0.413 0.000 2.829 610 R HA 0.566 4.905 4.340 -0.002 0.000 0.284 610 R C -1.838 174.140 176.300 -0.536 0.000 1.006 610 R CA -0.827 55.028 56.100 -0.408 0.000 0.844 610 R CB 0.807 30.885 30.300 -0.369 0.000 1.309 610 R HN 0.272 nan 8.270 nan 0.000 0.494 611 Q N 0.195 119.674 119.800 -0.535 0.000 2.377 611 Q HA 0.471 4.810 4.340 -0.002 0.000 0.279 611 Q C -1.757 173.915 176.000 -0.548 0.000 1.049 611 Q CA -0.852 54.622 55.803 -0.549 0.000 0.825 611 Q CB 2.811 31.369 28.738 -0.299 0.000 1.401 611 Q HN 0.402 nan 8.270 nan 0.000 0.404 612 F N 1.689 121.472 119.950 -0.277 0.000 2.325 612 F HA 0.340 4.866 4.527 -0.002 0.000 0.369 612 F C 0.105 175.624 175.800 -0.469 0.000 1.095 612 F CA -0.588 57.122 58.000 -0.484 0.000 1.082 612 F CB 1.182 39.557 39.000 -1.042 0.000 1.289 612 F HN 0.232 nan 8.300 nan 0.000 0.462 613 Q N 0.910 120.737 119.800 0.046 0.000 2.222 613 Q HA 0.740 5.078 4.340 -0.002 0.000 0.252 613 Q C 0.700 176.919 176.000 0.365 0.000 0.926 613 Q CA -0.272 55.613 55.803 0.138 0.000 0.899 613 Q CB 2.292 31.090 28.738 0.099 0.000 1.250 613 Q HN 0.912 nan 8.270 nan 0.000 0.441 614 G N 0.131 109.132 108.800 0.336 0.000 4.040 614 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.192 614 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.192 614 G C -0.275 174.735 174.900 0.183 0.000 0.963 614 G CA -0.555 44.718 45.100 0.288 0.000 0.886 614 G HN 0.594 nan 8.290 nan 0.000 0.333 615 H N 2.184 121.440 119.070 0.310 0.000 3.145 615 H HA 0.366 4.920 4.556 -0.002 0.000 0.288 615 H C 1.967 177.390 175.328 0.158 0.000 0.969 615 H CA 1.189 57.373 56.048 0.227 0.000 1.444 615 H CB 1.226 31.132 29.762 0.240 0.000 1.500 615 H HN 0.512 nan 8.280 nan 0.000 0.552 616 T N 3.300 118.005 114.554 0.251 0.000 2.833 616 T HA -0.087 4.261 4.350 -0.002 0.000 0.269 616 T C 0.752 175.554 174.700 0.170 0.000 1.054 616 T CA 1.041 63.244 62.100 0.172 0.000 1.135 616 T CB 0.260 69.211 68.868 0.138 0.000 0.869 616 T HN 0.465 nan 8.240 nan 0.000 0.466 617 D N -0.514 120.009 120.400 0.204 0.000 2.419 617 D HA 0.472 5.111 4.640 -0.002 0.000 0.234 617 D C 0.234 176.631 176.300 0.162 0.000 1.014 617 D CA -0.327 53.773 54.000 0.168 0.000 0.919 617 D CB 1.552 42.448 40.800 0.159 0.000 1.366 617 D HN 0.283 nan 8.370 nan 0.000 0.490 618 G N 0.035 108.921 108.800 0.144 0.000 2.368 618 G HA2 0.329 4.288 3.960 -0.002 0.000 0.233 618 G HA3 0.329 4.288 3.960 -0.002 0.000 0.233 618 G C 0.130 175.089 174.900 0.098 0.000 1.267 618 G CA -0.124 45.038 45.100 0.103 0.000 0.873 618 G HN 0.470 nan 8.290 nan 0.000 0.539 619 A N 1.657 124.477 122.820 0.000 0.000 2.401 619 A HA 0.526 4.845 4.320 -0.002 0.000 0.259 619 A C 1.394 179.075 177.584 0.163 0.000 1.103 619 A CA 0.308 52.290 52.037 -0.092 0.000 0.789 619 A CB 0.650 19.609 19.000 -0.069 0.000 1.035 619 A HN 1.456 nan 8.150 nan 0.000 0.491 620 S N -0.103 115.681 115.700 0.140 0.000 2.505 620 S HA 0.236 4.705 4.470 -0.002 0.000 0.216 620 S C 0.545 175.228 174.600 0.138 0.000 1.018 620 S CA 0.452 58.764 58.200 0.188 0.000 0.911 620 S CB -1.060 62.222 63.200 0.136 0.000 0.818 620 S HN 1.565 nan 8.310 nan 0.000 0.497 621 C N -0.359 119.014 119.300 0.120 0.000 3.288 621 C HA 0.911 5.370 4.460 -0.002 0.000 0.318 621 C C -0.929 174.145 174.990 0.139 0.000 1.356 621 C CA -1.272 57.817 59.018 0.117 0.000 1.359 621 C CB 0.618 28.416 27.740 0.095 0.000 1.688 621 C HN 0.572 nan 8.230 nan 0.000 0.467 622 I N 0.568 121.220 120.570 0.136 0.000 2.947 622 I HA 0.727 4.896 4.170 -0.002 0.000 0.301 622 I C -2.290 173.903 176.117 0.126 0.000 1.453 622 I CA 0.194 61.584 61.300 0.150 0.000 0.984 622 I CB 2.182 40.265 38.000 0.138 0.000 1.333 622 I HN 0.978 nan 8.210 nan 0.000 0.475 623 D N 4.055 124.532 120.400 0.129 0.000 2.683 623 D HA 0.517 5.155 4.640 -0.002 0.000 0.246 623 D C -1.648 174.692 176.300 0.067 0.000 1.238 623 D CA -0.178 53.879 54.000 0.096 0.000 0.759 623 D CB 2.382 43.252 40.800 0.117 0.000 1.349 623 D HN 0.434 nan 8.370 nan 0.000 0.426 624 I N 1.525 122.084 120.570 -0.017 0.000 2.404 624 I HA 0.294 4.463 4.170 -0.002 0.000 0.293 624 I C 0.827 176.790 176.117 -0.257 0.000 0.992 624 I CA -0.809 60.430 61.300 -0.102 0.000 1.149 624 I CB 1.787 39.715 38.000 -0.120 0.000 1.315 624 I HN 0.328 nan 8.210 nan 0.000 0.446 625 S N 4.106 119.542 115.700 -0.439 0.000 2.560 625 S HA -0.071 4.398 4.470 -0.002 0.000 0.276 625 S C 1.281 175.573 174.600 -0.513 0.000 1.350 625 S CA -0.384 57.139 58.200 -1.129 0.000 1.024 625 S CB 0.326 63.131 63.200 -0.659 0.000 0.864 625 S HN 0.838 nan 8.310 nan 0.000 0.536 626 N N 1.803 120.302 118.700 -0.335 0.000 2.348 626 N HA -0.232 4.507 4.740 -0.002 0.000 0.185 626 N C 0.723 176.216 175.510 -0.028 0.000 1.019 626 N CA 1.674 54.704 53.050 -0.034 0.000 0.880 626 N CB -0.768 37.781 38.487 0.103 0.000 0.965 626 N HN 0.845 nan 8.380 nan 0.000 0.437 627 D N -0.889 119.480 120.400 -0.050 0.000 2.289 627 D HA 0.083 4.722 4.640 -0.002 0.000 0.207 627 D C 1.371 177.656 176.300 -0.024 0.000 0.966 627 D CA 0.881 54.870 54.000 -0.018 0.000 0.868 627 D CB -0.769 40.026 40.800 -0.007 0.000 0.943 627 D HN 0.390 nan 8.370 nan 0.000 0.514 628 G N 0.041 108.807 108.800 -0.058 0.000 2.147 628 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.244 628 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.244 628 G C 0.879 175.765 174.900 -0.024 0.000 1.005 628 G CA 1.084 46.163 45.100 -0.035 0.000 0.713 628 G HN 0.697 nan 8.290 nan 0.000 0.515 629 T N -4.946 109.581 114.554 -0.046 0.000 3.003 629 T HA 0.670 5.019 4.350 -0.002 0.000 0.261 629 T C 0.796 175.444 174.700 -0.086 0.000 1.003 629 T CA 1.584 63.661 62.100 -0.038 0.000 0.917 629 T CB 0.554 69.407 68.868 -0.024 0.000 1.084 629 T HN 1.497 nan 8.240 nan 0.000 0.522 630 K N 0.745 121.068 120.400 -0.128 0.000 2.318 630 K HA 0.850 5.169 4.320 -0.002 0.000 0.249 630 K C -1.431 175.001 176.600 -0.280 0.000 0.942 630 K CA -1.058 55.092 56.287 -0.229 0.000 0.808 630 K CB 1.646 34.022 32.500 -0.207 0.000 1.189 630 K HN 0.238 nan 8.250 nan 0.000 0.428 631 L N 1.374 122.357 121.223 -0.400 0.000 2.362 631 L HA 0.861 5.200 4.340 -0.002 0.000 0.275 631 L C -1.866 174.841 176.870 -0.272 0.000 0.998 631 L CA -0.447 54.219 54.840 -0.290 0.000 0.820 631 L CB 1.357 43.206 42.059 -0.350 0.000 1.270 631 L HN 0.802 nan 8.230 nan 0.000 0.415 632 W N 3.633 124.952 121.300 0.032 0.000 2.587 632 W HA 0.756 5.415 4.660 -0.002 0.000 0.324 632 W C -0.248 176.380 176.519 0.181 0.000 1.040 632 W CA -0.421 56.995 57.345 0.118 0.000 1.222 632 W CB 2.102 31.610 29.460 0.080 0.000 1.381 632 W HN 0.648 nan 8.180 nan 0.000 0.483 633 T N -0.254 114.591 114.554 0.485 0.000 2.883 633 T HA 0.922 5.271 4.350 -0.002 0.000 0.296 633 T C -0.450 174.498 174.700 0.413 0.000 1.117 633 T CA -0.934 61.434 62.100 0.447 0.000 1.006 633 T CB 1.966 71.187 68.868 0.588 0.000 1.191 633 T HN 0.677 nan 8.240 nan 0.000 0.508 634 G N -1.016 107.929 108.800 0.242 0.000 2.571 634 G HA2 0.731 4.690 3.960 -0.002 0.000 0.304 634 G HA3 0.731 4.690 3.960 -0.002 0.000 0.304 634 G C -0.543 174.314 174.900 -0.071 0.000 1.314 634 G CA -0.641 44.545 45.100 0.144 0.000 0.975 634 G HN 1.044 nan 8.290 nan 0.000 0.485 635 G N -0.375 108.378 108.800 -0.080 0.000 2.569 635 G HA2 0.482 4.440 3.960 -0.002 0.000 0.300 635 G HA3 0.482 4.440 3.960 -0.002 0.000 0.300 635 G C 0.621 175.558 174.900 0.062 0.000 1.269 635 G CA -0.862 44.142 45.100 -0.161 0.000 0.959 635 G HN 0.593 nan 8.290 nan 0.000 0.478 636 L N 0.464 121.756 121.223 0.115 0.000 2.633 636 L HA 0.045 4.383 4.340 -0.002 0.000 0.235 636 L C 1.511 178.465 176.870 0.140 0.000 1.163 636 L CA 0.564 55.501 54.840 0.162 0.000 0.859 636 L CB -0.077 42.095 42.059 0.189 0.000 0.973 636 L HN 0.661 nan 8.230 nan 0.000 0.451 637 D N -1.394 119.099 120.400 0.155 0.000 2.352 637 D HA -0.080 4.558 4.640 -0.002 0.000 0.236 637 D C 0.052 176.446 176.300 0.157 0.000 1.148 637 D CA -0.227 53.871 54.000 0.163 0.000 0.844 637 D CB -0.353 40.574 40.800 0.211 0.000 0.933 637 D HN 0.141 nan 8.370 nan 0.000 0.507 638 N N -0.149 118.628 118.700 0.128 0.000 2.747 638 N HA -0.169 4.569 4.740 -0.002 0.000 0.249 638 N C -0.644 175.005 175.510 0.232 0.000 1.107 638 N CA 1.548 54.675 53.050 0.130 0.000 0.707 638 N CB -2.022 36.539 38.487 0.123 0.000 1.054 638 N HN 0.671 nan 8.380 nan 0.000 0.555 639 T N -4.384 110.322 114.554 0.254 0.000 2.906 639 T HA 0.781 5.130 4.350 -0.002 0.000 0.295 639 T C -0.498 174.420 174.700 0.364 0.000 1.075 639 T CA -0.798 61.508 62.100 0.342 0.000 1.005 639 T CB 2.659 71.702 68.868 0.292 0.000 1.136 639 T HN -0.105 nan 8.240 nan 0.000 0.498 640 V N 2.295 122.443 119.914 0.390 0.000 2.531 640 V HA 0.651 4.769 4.120 -0.002 0.000 0.301 640 V C -0.255 176.003 176.094 0.275 0.000 1.034 640 V CA -0.855 61.641 62.300 0.326 0.000 0.865 640 V CB 1.659 33.627 31.823 0.243 0.000 0.995 640 V HN 0.928 nan 8.190 nan 0.000 0.424 641 R N 2.282 122.905 120.500 0.206 0.000 2.854 641 R HA 0.791 5.129 4.340 -0.002 0.000 0.271 641 R C -0.821 175.314 176.300 -0.276 0.000 0.994 641 R CA -0.683 55.338 56.100 -0.131 0.000 0.945 641 R CB 2.255 32.257 30.300 -0.496 0.000 1.194 641 R HN 0.615 nan 8.270 nan 0.000 0.476 642 S N 0.476 115.779 115.700 -0.662 0.000 2.532 642 S HA 0.696 5.164 4.470 -0.002 0.000 0.301 642 S C -1.636 172.339 174.600 -1.042 0.000 1.083 642 S CA -0.638 57.027 58.200 -0.892 0.000 1.025 642 S CB 0.673 63.160 63.200 -1.188 0.000 1.056 642 S HN 0.442 nan 8.310 nan 0.000 0.494 643 W N 1.158 122.090 121.300 -0.614 0.000 2.975 643 W HA 0.507 5.166 4.660 -0.002 0.000 0.342 643 W C -0.821 175.358 176.519 -0.567 0.000 1.168 643 W CA -0.686 56.311 57.345 -0.579 0.000 1.141 643 W CB 0.665 29.665 29.460 -0.766 0.000 1.445 643 W HN 0.498 nan 8.180 nan 0.000 0.560 644 D N 0.853 121.114 120.400 -0.231 0.000 2.217 644 D HA 0.299 4.937 4.640 -0.002 0.000 0.243 644 D C 0.146 176.353 176.300 -0.155 0.000 1.054 644 D CA -0.384 53.505 54.000 -0.185 0.000 0.838 644 D CB 1.519 42.252 40.800 -0.111 0.000 1.162 644 D HN 0.469 nan 8.370 nan 0.000 0.472 645 L N 3.584 124.761 121.223 -0.077 0.000 2.713 645 L HA 0.185 4.524 4.340 -0.002 0.000 0.245 645 L C 1.660 178.604 176.870 0.124 0.000 1.169 645 L CA 0.256 55.142 54.840 0.078 0.000 0.962 645 L CB -0.101 42.014 42.059 0.094 0.000 1.161 645 L HN 0.284 nan 8.230 nan 0.000 0.427 646 R N -1.308 119.241 120.500 0.080 0.000 3.059 646 R HA 0.084 4.423 4.340 -0.002 0.000 0.161 646 R C 1.589 177.938 176.300 0.081 0.000 0.758 646 R CA -0.120 56.026 56.100 0.077 0.000 1.064 646 R CB 0.164 30.488 30.300 0.038 0.000 1.538 646 R HN 0.157 nan 8.270 nan 0.000 0.574 647 E N 0.421 120.652 120.200 0.053 0.000 2.051 647 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 647 E C 0.845 177.514 176.600 0.114 0.000 0.991 647 E CA 1.415 57.847 56.400 0.055 0.000 0.799 647 E CB 0.061 29.771 29.700 0.018 0.000 0.748 647 E HN 0.559 nan 8.360 nan 0.000 0.449 648 G N 0.556 109.454 108.800 0.164 0.000 2.184 648 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.206 648 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.206 648 G C 0.178 175.294 174.900 0.361 0.000 0.995 648 G CA 0.014 45.337 45.100 0.371 0.000 0.651 648 G HN 0.079 nan 8.290 nan 0.000 0.511 649 R N -0.294 120.324 120.500 0.197 0.000 2.867 649 R HA 0.535 4.874 4.340 -0.002 0.000 0.268 649 R C 0.098 176.464 176.300 0.110 0.000 1.014 649 R CA -0.878 55.376 56.100 0.257 0.000 0.946 649 R CB 1.107 31.497 30.300 0.150 0.000 1.208 649 R HN 0.255 nan 8.270 nan 0.000 0.477 650 Q N 0.994 120.771 119.800 -0.039 0.000 2.369 650 Q HA -0.036 4.303 4.340 -0.002 0.000 0.295 650 Q C 0.026 175.781 176.000 -0.409 0.000 1.075 650 Q CA 0.599 56.011 55.803 -0.652 0.000 0.941 650 Q CB 0.593 28.831 28.738 -0.834 0.000 1.260 650 Q HN 0.535 nan 8.270 nan 0.000 0.417 651 L N 1.099 122.029 121.223 -0.488 0.000 2.738 651 L HA 0.213 4.552 4.340 -0.002 0.000 0.175 651 L C 0.344 177.046 176.870 -0.279 0.000 1.125 651 L CA -0.054 54.594 54.840 -0.321 0.000 0.857 651 L CB 0.171 42.040 42.059 -0.317 0.000 1.300 651 L HN 0.590 nan 8.230 nan 0.000 0.499 652 Q N 0.481 120.098 119.800 -0.306 0.000 2.248 652 Q HA 0.506 4.845 4.340 -0.002 0.000 0.263 652 Q C -1.107 174.810 176.000 -0.138 0.000 1.007 652 Q CA -0.437 55.272 55.803 -0.158 0.000 0.877 652 Q CB 2.291 31.042 28.738 0.022 0.000 1.315 652 Q HN -0.033 nan 8.270 nan 0.000 0.454 653 Q N 0.947 120.705 119.800 -0.071 0.000 2.275 653 Q HA 0.304 4.643 4.340 -0.002 0.000 0.258 653 Q C -1.964 174.024 176.000 -0.020 0.000 0.960 653 Q CA -0.206 55.585 55.803 -0.020 0.000 0.801 653 Q CB 1.110 29.788 28.738 -0.101 0.000 1.302 653 Q HN 0.614 nan 8.270 nan 0.000 0.433 654 H N 0.833 119.928 119.070 0.042 0.000 2.525 654 H HA 0.553 5.108 4.556 -0.002 0.000 0.340 654 H C -0.969 174.314 175.328 -0.074 0.000 1.168 654 H CA -0.522 55.525 56.048 -0.002 0.000 1.247 654 H CB 1.345 31.195 29.762 0.147 0.000 1.568 654 H HN 0.556 nan 8.280 nan 0.000 0.536 655 D N 0.933 121.178 120.400 -0.257 0.000 2.217 655 D HA 0.425 5.063 4.640 -0.002 0.000 0.243 655 D C -0.912 174.989 176.300 -0.664 0.000 1.054 655 D CA -0.178 53.654 54.000 -0.279 0.000 0.838 655 D CB 1.112 41.785 40.800 -0.211 0.000 1.162 655 D HN 0.251 nan 8.370 nan 0.000 0.472 656 F N -0.357 119.620 119.950 0.045 0.000 2.608 656 F HA 0.247 4.772 4.527 -0.003 0.000 0.309 656 F C 1.037 176.842 175.800 0.008 0.000 1.103 656 F CA -0.881 57.133 58.000 0.023 0.000 0.954 656 F CB 2.235 41.243 39.000 0.012 0.000 1.267 656 F HN 0.126 nan 8.300 nan 0.000 0.444 657 T N -0.464 114.196 114.554 0.178 0.000 3.129 657 T HA 0.081 4.429 4.350 -0.002 0.000 0.251 657 T C 0.327 175.069 174.700 0.070 0.000 1.117 657 T CA 0.524 62.680 62.100 0.094 0.000 1.034 657 T CB -0.255 68.651 68.868 0.063 0.000 0.968 657 T HN 0.513 nan 8.240 nan 0.000 0.526 658 S N 0.422 116.162 115.700 0.067 0.000 2.595 658 S HA 0.498 4.967 4.470 -0.002 0.000 0.281 658 S C -1.131 173.399 174.600 -0.117 0.000 1.117 658 S CA -1.219 56.956 58.200 -0.040 0.000 0.873 658 S CB 1.630 64.771 63.200 -0.098 0.000 1.108 658 S HN 0.194 nan 8.310 nan 0.000 0.477 659 Q N 0.686 120.355 119.800 -0.217 0.000 2.311 659 Q HA 0.287 4.626 4.340 -0.002 0.000 0.272 659 Q C -0.782 174.862 176.000 -0.593 0.000 1.012 659 Q CA -0.038 55.602 55.803 -0.271 0.000 0.891 659 Q CB 0.220 28.880 28.738 -0.131 0.000 1.201 659 Q HN 0.541 nan 8.270 nan 0.000 0.391 660 I N 2.276 122.644 120.570 -0.336 0.000 2.441 660 I HA 0.013 4.181 4.170 -0.002 0.000 0.287 660 I C 0.285 176.343 176.117 -0.098 0.000 1.049 660 I CA 0.686 61.780 61.300 -0.343 0.000 1.381 660 I CB 0.257 38.108 38.000 -0.249 0.000 1.409 660 I HN 0.662 nan 8.210 nan 0.000 0.523 661 F N 2.340 122.226 119.950 -0.108 0.000 2.712 661 F HA 0.180 4.705 4.527 -0.002 0.000 0.297 661 F C 0.858 176.613 175.800 -0.074 0.000 1.114 661 F CA -0.217 57.729 58.000 -0.090 0.000 1.305 661 F CB 0.455 39.397 39.000 -0.098 0.000 1.086 661 F HN 0.551 nan 8.300 nan 0.000 0.599 662 S N 0.232 115.983 115.700 0.086 0.000 2.579 662 S HA 0.735 5.204 4.470 -0.002 0.000 0.272 662 S C -1.277 173.313 174.600 -0.017 0.000 1.141 662 S CA -0.746 57.475 58.200 0.035 0.000 0.843 662 S CB 2.748 65.963 63.200 0.025 0.000 1.122 662 S HN 0.171 nan 8.310 nan 0.000 0.468 663 L N 0.190 121.415 121.223 0.003 0.000 2.518 663 L HA 0.872 5.211 4.340 -0.002 0.000 0.257 663 L C -1.015 175.868 176.870 0.022 0.000 0.980 663 L CA -0.192 54.644 54.840 -0.007 0.000 0.837 663 L CB 1.994 44.077 42.059 0.040 0.000 1.410 663 L HN 1.221 nan 8.230 nan 0.000 0.410 664 G N 1.346 110.161 108.800 0.025 0.000 2.760 664 G HA2 0.393 4.352 3.960 -0.002 0.000 0.296 664 G HA3 0.393 4.352 3.960 -0.002 0.000 0.296 664 G C -2.674 172.296 174.900 0.117 0.000 1.427 664 G CA -0.370 44.812 45.100 0.137 0.000 1.109 664 G HN 0.531 nan 8.290 nan 0.000 0.553 665 Y N 1.938 122.141 120.300 -0.161 0.000 2.328 665 Y HA 0.453 5.002 4.550 -0.002 0.000 0.337 665 Y C 0.902 176.344 175.900 -0.764 0.000 1.008 665 Y CA -0.741 57.099 58.100 -0.433 0.000 1.129 665 Y CB 1.234 39.492 38.460 -0.336 0.000 1.185 665 Y HN 0.701 nan 8.280 nan 0.000 0.476 666 C N 10.137 128.606 119.300 -1.384 0.000 2.592 666 C HA 0.065 4.524 4.460 -0.002 0.000 0.408 666 C C -1.085 173.610 174.990 -0.492 0.000 1.436 666 C CA -1.334 56.853 59.018 -1.386 0.000 1.595 666 C CB -0.058 27.086 27.740 -0.994 0.000 2.487 666 C HN 0.835 nan 8.230 nan 0.000 0.610 667 P HA -0.140 nan 4.420 nan 0.000 0.215 667 P C 1.562 178.841 177.300 -0.036 0.000 1.157 667 P CA 2.905 65.938 63.100 -0.112 0.000 0.874 667 P CB -0.149 31.490 31.700 -0.102 0.000 0.790 668 T N -4.356 110.168 114.554 -0.051 0.000 3.163 668 T HA 0.307 4.655 4.350 -0.002 0.000 0.260 668 T C 1.067 175.767 174.700 -0.000 0.000 1.156 668 T CA 0.314 62.416 62.100 0.002 0.000 1.072 668 T CB -1.109 67.775 68.868 0.027 0.000 0.937 668 T HN 0.392 nan 8.240 nan 0.000 0.528 669 G N 1.334 110.108 108.800 -0.043 0.000 2.760 669 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.246 669 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.246 669 G C 0.144 174.914 174.900 -0.216 0.000 1.359 669 G CA 0.545 45.620 45.100 -0.043 0.000 0.861 669 G HN 0.541 nan 8.290 nan 0.000 0.541 670 E N -2.846 117.168 120.200 -0.311 0.000 4.562 670 E HA -0.231 4.117 4.350 -0.002 0.000 0.293 670 E C 0.174 176.227 176.600 -0.912 0.000 0.724 670 E CA 2.160 58.226 56.400 -0.556 0.000 1.636 670 E CB -1.207 28.148 29.700 -0.574 0.000 1.797 670 E HN 0.886 nan 8.360 nan 0.000 0.420 671 W N 0.433 121.426 121.300 -0.512 0.000 2.761 671 W HA 0.687 5.346 4.660 -0.001 0.000 0.340 671 W C -0.665 175.324 176.519 -0.883 0.000 1.072 671 W CA -0.901 56.125 57.345 -0.532 0.000 1.215 671 W CB 1.175 30.424 29.460 -0.352 0.000 1.420 671 W HN 0.106 nan 8.180 nan 0.000 0.519 672 L N 2.776 123.776 121.223 -0.371 0.000 2.441 672 L HA 0.835 5.174 4.340 -0.002 0.000 0.270 672 L C -0.604 176.153 176.870 -0.188 0.000 0.973 672 L CA -0.674 53.892 54.840 -0.457 0.000 0.842 672 L CB 1.100 42.762 42.059 -0.662 0.000 1.239 672 L HN 0.522 nan 8.230 nan 0.000 0.406 673 A N 4.683 127.438 122.820 -0.108 0.000 2.306 673 A HA 0.844 5.162 4.320 -0.002 0.000 0.314 673 A C -1.054 176.400 177.584 -0.216 0.000 1.164 673 A CA -0.462 51.410 52.037 -0.275 0.000 0.822 673 A CB 1.173 19.694 19.000 -0.800 0.000 1.130 673 A HN 0.565 nan 8.150 nan 0.000 0.496 674 V N 1.146 120.935 119.914 -0.209 0.000 2.709 674 V HA 0.728 4.846 4.120 -0.002 0.000 0.308 674 V C 0.522 176.491 176.094 -0.210 0.000 1.062 674 V CA -0.236 61.944 62.300 -0.200 0.000 0.901 674 V CB 2.096 33.776 31.823 -0.239 0.000 1.003 674 V HN 1.219 nan 8.190 nan 0.000 0.425 675 G N 3.282 111.968 108.800 -0.189 0.000 2.416 675 G HA2 0.706 4.665 3.960 -0.002 0.000 0.324 675 G HA3 0.706 4.665 3.960 -0.002 0.000 0.324 675 G C -1.020 173.737 174.900 -0.238 0.000 1.194 675 G CA -0.530 44.468 45.100 -0.170 0.000 0.922 675 G HN 0.445 nan 8.290 nan 0.000 0.467 676 M N 0.446 119.887 119.600 -0.264 0.000 2.762 676 M HA 0.361 4.839 4.480 -0.002 0.000 0.306 676 M C 1.463 177.515 176.300 -0.414 0.000 1.223 676 M CA -0.784 54.290 55.300 -0.377 0.000 0.896 676 M CB 2.045 34.463 32.600 -0.304 0.000 1.684 676 M HN 0.702 nan 8.290 nan 0.000 0.491 677 E N 0.106 119.905 120.200 -0.669 0.000 2.209 677 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 677 E C 1.485 177.977 176.600 -0.180 0.000 0.993 677 E CA 1.579 57.616 56.400 -0.606 0.000 0.819 677 E CB 0.259 29.595 29.700 -0.607 0.000 0.745 677 E HN 0.673 nan 8.360 nan 0.000 0.477 678 S N -0.186 115.431 115.700 -0.138 0.000 2.436 678 S HA -0.145 4.324 4.470 -0.002 0.000 0.208 678 S C 1.432 176.037 174.600 0.009 0.000 1.063 678 S CA 2.591 60.773 58.200 -0.029 0.000 1.120 678 S CB -0.082 63.119 63.200 0.002 0.000 1.053 678 S HN 0.471 nan 8.310 nan 0.000 0.407 679 S N -1.221 114.490 115.700 0.018 0.000 3.446 679 S HA 0.164 4.633 4.470 -0.002 0.000 0.129 679 S C -0.551 174.098 174.600 0.082 0.000 0.819 679 S CA -0.657 57.588 58.200 0.076 0.000 1.474 679 S CB -1.137 62.154 63.200 0.151 0.000 1.037 679 S HN 0.476 nan 8.310 nan 0.000 0.680 680 N N 1.500 120.200 118.700 0.000 0.000 2.493 680 N HA 0.642 5.381 4.740 -0.002 0.000 0.275 680 N C -0.849 174.583 175.510 -0.129 0.000 1.186 680 N CA -0.171 52.817 53.050 -0.103 0.000 0.978 680 N CB 1.630 40.050 38.487 -0.112 0.000 1.184 680 N HN 0.218 nan 8.380 nan 0.000 0.487 681 V N 0.897 120.685 119.914 -0.210 0.000 2.577 681 V HA 0.336 4.455 4.120 -0.002 0.000 0.303 681 V C -0.384 175.588 176.094 -0.204 0.000 1.042 681 V CA -0.678 61.483 62.300 -0.231 0.000 0.872 681 V CB 1.814 33.416 31.823 -0.368 0.000 0.998 681 V HN 0.572 nan 8.190 nan 0.000 0.423 682 E N 2.854 122.977 120.200 -0.129 0.000 2.222 682 E HA 0.626 4.974 4.350 -0.002 0.000 0.267 682 E C -1.437 175.141 176.600 -0.036 0.000 0.884 682 E CA -0.749 55.634 56.400 -0.027 0.000 0.764 682 E CB 2.882 32.629 29.700 0.078 0.000 1.169 682 E HN 0.439 nan 8.360 nan 0.000 0.413 683 V N 4.209 124.154 119.914 0.052 0.000 2.311 683 V HA 0.216 4.335 4.120 -0.002 0.000 0.275 683 V C -0.549 175.707 176.094 0.270 0.000 1.022 683 V CA -0.699 61.650 62.300 0.081 0.000 0.830 683 V CB 0.271 32.105 31.823 0.018 0.000 1.012 683 V HN 0.492 nan 8.190 nan 0.000 0.452 684 L N 4.412 125.741 121.223 0.177 0.000 2.350 684 L HA 0.448 4.787 4.340 -0.002 0.000 0.275 684 L C 0.450 177.460 176.870 0.233 0.000 1.099 684 L CA 0.272 55.228 54.840 0.192 0.000 0.808 684 L CB 0.321 42.404 42.059 0.040 0.000 1.149 684 L HN 0.616 nan 8.230 nan 0.000 0.442 689 P HA 0.517 nan 4.420 nan 0.000 0.317 689 P C -0.689 176.675 177.300 0.106 0.000 1.307 689 P CA 0.911 64.041 63.100 0.050 0.000 0.749 689 P CB 0.006 nan 31.700 nan 0.000 1.377 690 D N -0.991 119.460 120.400 0.086 0.000 4.478 690 D HA 0.105 4.744 4.640 -0.002 0.000 0.238 690 D C 0.041 176.459 176.300 0.196 0.000 1.056 690 D CA 1.284 55.366 54.000 0.137 0.000 1.245 690 D CB -1.837 39.110 40.800 0.245 0.000 0.794 690 D HN 0.948 nan 8.370 nan 0.000 0.394 691 K N -0.307 120.156 120.400 0.105 0.000 2.399 691 K HA 0.867 5.186 4.320 -0.002 0.000 0.260 691 K C -0.999 175.548 176.600 -0.088 0.000 1.049 691 K CA -1.089 55.264 56.287 0.110 0.000 0.890 691 K CB 1.736 34.340 32.500 0.172 0.000 1.430 691 K HN 0.444 nan 8.250 nan 0.000 0.459 692 Y N -0.231 120.185 120.300 0.193 0.000 2.485 692 Y HA 0.350 4.899 4.550 -0.003 0.000 0.345 692 Y C -0.503 175.465 175.900 0.114 0.000 0.998 692 Y CA -0.761 57.430 58.100 0.152 0.000 1.059 692 Y CB 2.707 41.185 38.460 0.030 0.000 1.234 692 Y HN 0.573 nan 8.280 nan 0.000 0.461 693 Q N 3.039 123.027 119.800 0.313 0.000 2.321 693 Q HA 0.661 4.999 4.340 -0.002 0.000 0.270 693 Q C -2.008 174.088 176.000 0.159 0.000 1.032 693 Q CA -0.642 55.268 55.803 0.178 0.000 0.784 693 Q CB 1.359 30.245 28.738 0.246 0.000 1.264 693 Q HN 0.726 nan 8.270 nan 0.000 0.448 694 L N 3.622 124.756 121.223 -0.149 0.000 2.346 694 L HA 0.560 4.899 4.340 -0.002 0.000 0.276 694 L C -0.615 176.088 176.870 -0.279 0.000 1.006 694 L CA -0.919 53.830 54.840 -0.152 0.000 0.817 694 L CB 1.666 43.344 42.059 -0.635 0.000 1.272 694 L HN 0.616 nan 8.230 nan 0.000 0.421 695 H N 5.791 125.067 119.070 0.344 0.000 2.866 695 H HA 0.387 4.942 4.556 -0.002 0.000 0.287 695 H C -0.119 175.414 175.328 0.342 0.000 1.106 695 H CA -0.293 55.954 56.048 0.331 0.000 1.396 695 H CB 1.965 31.934 29.762 0.346 0.000 1.469 695 H HN 0.579 nan 8.280 nan 0.000 0.500 696 L N 1.927 123.371 121.223 0.369 0.000 3.635 696 L HA 0.148 4.486 4.340 -0.002 0.000 0.338 696 L C -0.193 176.647 176.870 -0.051 0.000 1.275 696 L CA 0.006 54.926 54.840 0.134 0.000 1.092 696 L CB 0.615 42.667 42.059 -0.013 0.000 1.465 696 L HN 0.498 nan 8.230 nan 0.000 0.625 697 H N 0.383 119.568 119.070 0.192 0.000 2.524 697 H HA 0.328 4.883 4.556 -0.002 0.000 0.353 697 H C -0.086 175.309 175.328 0.112 0.000 1.136 697 H CA -0.233 55.894 56.048 0.132 0.000 1.193 697 H CB 2.111 31.952 29.762 0.132 0.000 1.558 697 H HN 0.106 nan 8.280 nan 0.000 0.515 698 E N 0.935 121.267 120.200 0.220 0.000 2.472 698 E HA 0.106 4.454 4.350 -0.002 0.000 0.196 698 E C 0.218 176.897 176.600 0.131 0.000 1.033 698 E CA 0.024 56.513 56.400 0.148 0.000 0.886 698 E CB 1.003 30.766 29.700 0.104 0.000 0.944 698 E HN 0.227 nan 8.360 nan 0.000 0.492 699 S N -0.815 114.973 115.700 0.145 0.000 2.840 699 S HA 0.286 4.755 4.470 -0.002 0.000 0.307 699 S C -0.690 173.949 174.600 0.066 0.000 1.180 699 S CA -0.902 57.356 58.200 0.097 0.000 0.846 699 S CB 0.734 63.983 63.200 0.082 0.000 1.233 699 S HN 0.253 nan 8.310 nan 0.000 0.548 700 C N 2.143 121.484 119.300 0.069 0.000 2.597 700 C HA 0.280 4.738 4.460 -0.002 0.000 0.412 700 C C 0.449 175.438 174.990 -0.003 0.000 1.348 700 C CA -0.682 58.388 59.018 0.087 0.000 1.769 700 C CB -1.071 26.839 27.740 0.284 0.000 2.641 700 C HN 0.487 nan 8.230 nan 0.000 0.612 701 V N 6.105 125.990 119.914 -0.048 0.000 2.322 701 V HA 0.062 4.181 4.120 -0.002 0.000 0.258 701 V C 1.041 177.151 176.094 0.027 0.000 1.074 701 V CA 0.245 62.445 62.300 -0.167 0.000 0.909 701 V CB 0.062 31.773 31.823 -0.186 0.000 1.090 701 V HN 0.815 nan 8.190 nan 0.000 0.486 702 L N 2.860 124.090 121.223 0.012 0.000 2.109 702 L HA 0.045 4.384 4.340 -0.002 0.000 0.207 702 L C 1.142 178.020 176.870 0.015 0.000 1.086 702 L CA 1.094 55.949 54.840 0.025 0.000 0.760 702 L CB -0.113 41.915 42.059 -0.052 0.000 0.910 702 L HN 0.804 nan 8.230 nan 0.000 0.437 703 S N -1.214 114.489 115.700 0.004 0.000 2.607 703 S HA 0.702 5.170 4.470 -0.002 0.000 0.273 703 S C -1.051 173.565 174.600 0.027 0.000 1.148 703 S CA -0.804 57.407 58.200 0.018 0.000 0.833 703 S CB 2.629 65.840 63.200 0.019 0.000 1.130 703 S HN 0.083 nan 8.310 nan 0.000 0.470 704 L N 0.554 121.792 121.223 0.026 0.000 2.506 704 L HA 0.907 5.246 4.340 -0.002 0.000 0.257 704 L C -2.098 174.774 176.870 0.003 0.000 0.964 704 L CA -0.512 54.342 54.840 0.024 0.000 0.836 704 L CB 2.056 44.101 42.059 -0.023 0.000 1.384 704 L HN 0.997 nan 8.230 nan 0.000 0.410 705 K N 2.792 123.182 120.400 -0.016 0.000 2.571 705 K HA 0.488 4.807 4.320 -0.002 0.000 0.252 705 K C -1.960 174.569 176.600 -0.118 0.000 0.956 705 K CA -0.254 56.012 56.287 -0.036 0.000 0.822 705 K CB 1.160 33.659 32.500 -0.001 0.000 1.286 705 K HN 0.383 nan 8.250 nan 0.000 0.439 706 F N 2.386 122.235 119.950 -0.168 0.000 2.389 706 F HA 0.566 5.091 4.527 -0.002 0.000 0.337 706 F C 1.005 176.551 175.800 -0.423 0.000 1.112 706 F CA 0.176 58.035 58.000 -0.234 0.000 1.192 706 F CB 1.383 40.223 39.000 -0.267 0.000 1.185 706 F HN 0.665 nan 8.300 nan 0.000 0.552 707 A N 2.950 125.514 122.820 -0.425 0.000 2.386 707 A HA 0.150 4.469 4.320 -0.002 0.000 0.248 707 A C 0.249 177.670 177.584 -0.271 0.000 1.082 707 A CA -0.281 51.388 52.037 -0.612 0.000 0.789 707 A CB 0.004 18.157 19.000 -1.413 0.000 1.025 707 A HN 0.839 nan 8.150 nan 0.000 0.490 708 Y N 0.912 121.153 120.300 -0.100 0.000 2.333 708 Y HA -0.217 4.331 4.550 -0.002 0.000 0.290 708 Y C 2.661 178.556 175.900 -0.008 0.000 1.144 708 Y CA 2.009 60.098 58.100 -0.018 0.000 1.228 708 Y CB -0.553 37.917 38.460 0.017 0.000 0.985 708 Y HN 0.824 nan 8.280 nan 0.000 0.542 709 C N -1.810 117.558 119.300 0.113 0.000 2.500 709 C HA 0.431 4.889 4.460 -0.002 0.000 0.273 709 C C 2.358 177.383 174.990 0.058 0.000 1.428 709 C CA 0.227 59.304 59.018 0.099 0.000 1.766 709 C CB -0.884 26.937 27.740 0.135 0.000 1.817 709 C HN 0.755 nan 8.230 nan 0.000 0.543 710 G N 0.965 109.767 108.800 0.004 0.000 2.220 710 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.269 710 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.269 710 G C 0.929 175.898 174.900 0.116 0.000 0.977 710 G CA 0.831 45.949 45.100 0.029 0.000 0.634 710 G HN 0.636 nan 8.290 nan 0.000 0.539 711 K N -0.803 119.678 120.400 0.135 0.000 2.362 711 K HA 0.089 4.407 4.320 -0.002 0.000 0.200 711 K C 1.067 177.842 176.600 0.290 0.000 1.046 711 K CA 1.274 57.682 56.287 0.202 0.000 0.952 711 K CB -0.007 32.651 32.500 0.265 0.000 0.753 711 K HN 0.765 nan 8.250 nan 0.000 0.466 712 W N -0.081 121.280 121.300 0.102 0.000 2.988 712 W HA 0.475 5.134 4.660 -0.001 0.000 0.355 712 W C -1.488 175.092 176.519 0.100 0.000 1.233 712 W CA -1.545 55.800 57.345 0.000 0.000 1.176 712 W CB 0.186 29.574 29.460 -0.120 0.000 1.477 712 W HN -0.158 nan 8.180 nan 0.000 0.582 713 F N 0.190 120.090 119.950 -0.084 0.000 2.741 713 F HA 0.783 5.309 4.527 -0.002 0.000 0.313 713 F C -1.163 174.583 175.800 -0.089 0.000 1.153 713 F CA -1.408 56.350 58.000 -0.403 0.000 0.931 713 F CB 0.734 39.094 39.000 -1.066 0.000 1.335 713 F HN 0.447 nan 8.300 nan 0.000 0.460 714 V N -0.244 119.696 119.914 0.043 0.000 3.001 714 V HA 0.964 5.083 4.120 -0.002 0.000 0.314 714 V C -0.717 175.503 176.094 0.211 0.000 1.099 714 V CA -0.334 61.990 62.300 0.041 0.000 0.989 714 V CB 1.158 32.989 31.823 0.014 0.000 1.040 714 V HN 1.479 nan 8.190 nan 0.000 0.434 715 S N 1.024 116.878 115.700 0.257 0.000 2.569 715 S HA 0.896 5.364 4.470 -0.002 0.000 0.280 715 S C -0.376 174.373 174.600 0.249 0.000 1.111 715 S CA -0.036 58.345 58.200 0.303 0.000 0.887 715 S CB 1.835 65.341 63.200 0.511 0.000 1.095 715 S HN 1.931 nan 8.310 nan 0.000 0.476 716 T N -1.073 113.550 114.554 0.115 0.000 2.907 716 T HA 0.896 5.245 4.350 -0.002 0.000 0.292 716 T C 0.089 174.741 174.700 -0.081 0.000 1.043 716 T CA -0.532 61.618 62.100 0.085 0.000 1.003 716 T CB 1.347 70.248 68.868 0.054 0.000 1.084 716 T HN 1.353 nan 8.240 nan 0.000 0.483 717 G N 0.255 109.045 108.800 -0.016 0.000 2.694 717 G HA2 0.482 4.441 3.960 -0.002 0.000 0.290 717 G HA3 0.482 4.441 3.960 -0.002 0.000 0.290 717 G C 0.025 174.934 174.900 0.016 0.000 1.386 717 G CA -0.930 44.107 45.100 -0.105 0.000 0.872 717 G HN 0.837 nan 8.290 nan 0.000 0.475 718 K N -0.412 119.995 120.400 0.012 0.000 2.442 718 K HA -0.070 4.249 4.320 -0.002 0.000 0.198 718 K C 1.174 177.804 176.600 0.050 0.000 1.042 718 K CA 1.462 57.763 56.287 0.024 0.000 0.958 718 K CB 0.169 32.683 32.500 0.024 0.000 0.766 718 K HN 0.531 nan 8.250 nan 0.000 0.474 719 D N -0.218 120.235 120.400 0.087 0.000 2.323 719 D HA -0.079 4.560 4.640 -0.002 0.000 0.239 719 D C -0.498 175.855 176.300 0.089 0.000 1.129 719 D CA 0.129 54.188 54.000 0.099 0.000 0.865 719 D CB -0.806 40.080 40.800 0.143 0.000 0.913 719 D HN 0.308 nan 8.370 nan 0.000 0.517 720 N N -1.050 117.696 118.700 0.077 0.000 2.828 720 N HA -0.176 4.563 4.740 -0.002 0.000 0.248 720 N C -0.674 174.881 175.510 0.075 0.000 1.044 720 N CA 0.161 53.249 53.050 0.064 0.000 0.851 720 N CB -1.147 37.367 38.487 0.044 0.000 1.136 720 N HN 0.321 nan 8.380 nan 0.000 0.572 721 L N 1.227 122.520 121.223 0.116 0.000 2.325 721 L HA 0.578 4.916 4.340 -0.002 0.000 0.278 721 L C -0.252 176.696 176.870 0.131 0.000 1.023 721 L CA -0.827 54.068 54.840 0.091 0.000 0.811 721 L CB 1.544 43.618 42.059 0.025 0.000 1.249 721 L HN 0.025 nan 8.230 nan 0.000 0.431 722 L N 3.672 124.916 121.223 0.034 0.000 2.294 722 L HA 0.432 4.771 4.340 -0.002 0.000 0.283 722 L C -0.840 175.944 176.870 -0.144 0.000 1.015 722 L CA 0.097 54.937 54.840 0.001 0.000 0.831 722 L CB 0.889 42.928 42.059 -0.034 0.000 1.217 722 L HN 0.504 nan 8.230 nan 0.000 0.420 723 N N 3.706 122.264 118.700 -0.237 0.000 2.399 723 N HA 0.797 5.535 4.740 -0.002 0.000 0.295 723 N C -1.014 173.917 175.510 -0.964 0.000 1.048 723 N CA -0.636 52.000 53.050 -0.691 0.000 0.886 723 N CB 1.751 39.726 38.487 -0.853 0.000 1.185 723 N HN 0.752 nan 8.380 nan 0.000 0.487 724 A N 2.056 124.032 122.820 -1.408 0.000 2.318 724 A HA 0.620 4.938 4.320 -0.002 0.000 0.324 724 A C -1.552 175.279 177.584 -1.255 0.000 1.170 724 A CA -0.549 50.684 52.037 -1.340 0.000 0.810 724 A CB 0.257 17.966 19.000 -2.152 0.000 1.198 724 A HN 0.709 nan 8.150 nan 0.000 0.484 725 W N 0.992 121.771 121.300 -0.869 0.000 2.761 725 W HA 0.691 5.349 4.660 -0.003 0.000 0.340 725 W C 0.255 176.323 176.519 -0.751 0.000 1.072 725 W CA -0.749 56.051 57.345 -0.908 0.000 1.215 725 W CB 1.350 30.009 29.460 -1.336 0.000 1.420 725 W HN 0.704 nan 8.180 nan 0.000 0.519 726 R N 0.983 121.295 120.500 -0.312 0.000 2.390 726 R HA 0.444 4.783 4.340 -0.002 0.000 0.291 726 R C -0.217 175.819 176.300 -0.439 0.000 1.070 726 R CA 0.044 55.944 56.100 -0.333 0.000 1.014 726 R CB 0.474 30.517 30.300 -0.428 0.000 1.007 726 R HN 0.460 nan 8.270 nan 0.000 0.466 727 T N 7.531 121.907 114.554 -0.297 0.000 2.817 727 T HA 0.249 4.597 4.350 -0.002 0.000 0.293 727 T C -1.785 172.402 174.700 -0.856 0.000 0.964 727 T CA -0.954 60.931 62.100 -0.359 0.000 1.085 727 T CB 1.489 70.325 68.868 -0.054 0.000 0.921 727 T HN 0.600 nan 8.240 nan 0.000 0.502 728 P HA 0.102 nan 4.420 nan 0.000 0.269 728 P C 0.926 177.500 177.300 -1.210 0.000 1.231 728 P CA 0.096 62.452 63.100 -1.239 0.000 0.865 728 P CB 0.172 30.510 31.700 -2.270 0.000 1.243 729 Y N -0.195 119.418 120.300 -1.144 0.000 2.497 729 Y HA 0.347 4.896 4.550 -0.002 0.000 0.292 729 Y C 1.507 177.175 175.900 -0.387 0.000 1.137 729 Y CA 0.215 57.642 58.100 -1.121 0.000 1.285 729 Y CB -1.705 36.325 38.460 -0.716 0.000 0.991 729 Y HN 0.041 nan 8.280 nan 0.000 0.556 730 G N 0.249 108.856 108.800 -0.321 0.000 2.204 730 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.244 730 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.244 730 G C 0.180 175.234 174.900 0.256 0.000 1.062 730 G CA -0.241 44.868 45.100 0.016 0.000 0.798 730 G HN 0.961 nan 8.290 nan 0.000 0.496 731 A N -0.042 122.696 122.820 -0.136 0.000 2.425 731 A HA 0.699 5.018 4.320 -0.002 0.000 0.249 731 A C 1.042 178.570 177.584 -0.093 0.000 1.084 731 A CA 0.918 52.718 52.037 -0.395 0.000 0.781 731 A CB 0.737 19.175 19.000 -0.937 0.000 1.019 731 A HN 1.655 nan 8.150 nan 0.000 0.490 732 S N 2.006 117.714 115.700 0.014 0.000 2.414 732 S HA 0.256 4.724 4.470 -0.002 0.000 0.290 732 S C 1.047 175.429 174.600 -0.362 0.000 1.160 732 S CA -0.519 57.454 58.200 -0.377 0.000 1.069 732 S CB -0.697 62.173 63.200 -0.549 0.000 1.012 732 S HN 0.492 nan 8.310 nan 0.000 0.510 733 I N 4.604 124.880 120.570 -0.489 0.000 2.406 733 I HA 0.136 4.304 4.170 -0.002 0.000 0.249 733 I C 0.265 176.213 176.117 -0.282 0.000 1.122 733 I CA 0.493 61.556 61.300 -0.395 0.000 1.431 733 I CB 0.024 37.725 38.000 -0.498 0.000 1.087 733 I HN 0.739 nan 8.210 nan 0.000 0.424 734 F N -0.953 118.727 119.950 -0.450 0.000 2.744 734 F HA 0.596 5.121 4.527 -0.003 0.000 0.311 734 F C -1.670 173.856 175.800 -0.456 0.000 1.144 734 F CA -1.352 56.406 58.000 -0.404 0.000 0.938 734 F CB 0.873 39.634 39.000 -0.398 0.000 1.292 734 F HN -0.242 nan 8.300 nan 0.000 0.444 735 Q N 1.305 121.117 119.800 0.020 0.000 2.331 735 Q HA 0.615 4.953 4.340 -0.002 0.000 0.272 735 Q C -1.628 174.371 176.000 -0.002 0.000 1.062 735 Q CA -1.194 54.547 55.803 -0.103 0.000 0.806 735 Q CB 2.547 31.147 28.738 -0.230 0.000 1.312 735 Q HN 0.819 nan 8.270 nan 0.000 0.431 736 S N 1.638 117.333 115.700 -0.009 0.000 2.647 736 S HA 0.439 4.907 4.470 -0.002 0.000 0.300 736 S C -1.346 173.263 174.600 0.016 0.000 1.129 736 S CA -0.645 57.556 58.200 0.001 0.000 1.029 736 S CB 0.805 64.011 63.200 0.010 0.000 1.007 736 S HN 0.448 nan 8.310 nan 0.000 0.484 737 K N 4.047 124.455 120.400 0.014 0.000 2.264 737 K HA 0.377 4.695 4.320 -0.002 0.000 0.277 737 K C 0.022 176.644 176.600 0.037 0.000 1.067 737 K CA -0.151 56.147 56.287 0.019 0.000 0.900 737 K CB 0.466 32.967 32.500 0.003 0.000 1.124 737 K HN 0.686 nan 8.250 nan 0.000 0.469 738 E N 1.223 121.453 120.200 0.050 0.000 2.330 738 E HA 0.084 4.433 4.350 -0.002 0.000 0.256 738 E C 0.533 177.148 176.600 0.025 0.000 1.146 738 E CA -0.116 56.312 56.400 0.045 0.000 0.945 738 E CB 0.956 30.695 29.700 0.065 0.000 1.182 738 E HN 0.739 nan 8.360 nan 0.000 0.480 739 S N -0.642 115.066 115.700 0.014 0.000 2.461 739 S HA -0.018 4.451 4.470 -0.002 0.000 0.228 739 S C 0.960 175.568 174.600 0.013 0.000 1.005 739 S CA 0.420 58.625 58.200 0.009 0.000 0.942 739 S CB 0.234 63.434 63.200 -0.000 0.000 0.776 739 S HN 0.310 nan 8.310 nan 0.000 0.514 740 S N -0.268 115.442 115.700 0.017 0.000 2.819 740 S HA 0.583 5.052 4.470 -0.002 0.000 0.299 740 S C -0.620 173.993 174.600 0.021 0.000 1.192 740 S CA -0.369 57.840 58.200 0.016 0.000 0.847 740 S CB 1.167 64.373 63.200 0.010 0.000 1.224 740 S HN 0.352 nan 8.310 nan 0.000 0.537 741 S N 0.473 116.182 115.700 0.014 0.000 2.558 741 S HA 0.307 4.776 4.470 -0.002 0.000 0.288 741 S C -0.633 173.974 174.600 0.012 0.000 1.318 741 S CA -0.196 58.011 58.200 0.012 0.000 1.056 741 S CB -0.186 63.010 63.200 -0.008 0.000 0.853 741 S HN 0.568 nan 8.310 nan 0.000 0.505 742 V N 7.366 127.292 119.914 0.020 0.000 2.293 742 V HA 0.274 4.393 4.120 -0.002 0.000 0.275 742 V C 0.341 176.436 176.094 0.002 0.000 1.021 742 V CA -0.418 61.897 62.300 0.025 0.000 0.815 742 V CB 0.936 32.792 31.823 0.055 0.000 1.025 742 V HN 0.836 nan 8.190 nan 0.000 0.448 743 L N 3.318 124.531 121.223 -0.017 0.000 2.446 743 L HA 0.233 4.572 4.340 -0.002 0.000 0.219 743 L C 1.050 177.902 176.870 -0.030 0.000 1.116 743 L CA 0.759 55.573 54.840 -0.044 0.000 0.844 743 L CB -0.111 41.906 42.059 -0.071 0.000 0.970 743 L HN 0.820 nan 8.230 nan 0.000 0.457 744 S N -1.659 114.040 115.700 -0.003 0.000 2.596 744 S HA 0.788 5.256 4.470 -0.002 0.000 0.270 744 S C -0.711 173.912 174.600 0.039 0.000 1.155 744 S CA -0.815 57.393 58.200 0.014 0.000 0.827 744 S CB 1.923 65.129 63.200 0.010 0.000 1.130 744 S HN 0.171 nan 8.310 nan 0.000 0.467 745 C N -0.474 118.857 119.300 0.052 0.000 3.312 745 C HA 0.940 5.398 4.460 -0.002 0.000 0.332 745 C C -1.936 173.106 174.990 0.086 0.000 1.340 745 C CA -0.473 58.589 59.018 0.072 0.000 1.265 745 C CB 0.698 28.479 27.740 0.068 0.000 1.563 745 C HN 1.161 nan 8.230 nan 0.000 0.471 746 D N -0.387 120.079 120.400 0.109 0.000 2.623 746 D HA 0.724 5.363 4.640 -0.002 0.000 0.241 746 D C -1.509 174.888 176.300 0.162 0.000 1.241 746 D CA -0.339 53.741 54.000 0.133 0.000 0.788 746 D CB 1.785 42.675 40.800 0.150 0.000 1.413 746 D HN 0.797 nan 8.370 nan 0.000 0.429 747 I N 1.436 122.123 120.570 0.195 0.000 2.545 747 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 747 I C 0.377 176.691 176.117 0.328 0.000 1.040 747 I CA -0.908 60.535 61.300 0.238 0.000 1.068 747 I CB 2.043 40.132 38.000 0.148 0.000 1.251 747 I HN 0.414 nan 8.210 nan 0.000 0.424 748 S N 3.870 119.745 115.700 0.291 0.000 2.579 748 S HA 0.092 4.560 4.470 -0.002 0.000 0.275 748 S C 1.288 175.922 174.600 0.056 0.000 1.345 748 S CA -0.575 57.749 58.200 0.207 0.000 1.031 748 S CB 1.509 64.867 63.200 0.264 0.000 0.892 748 S HN 0.605 nan 8.310 nan 0.000 0.529 749 V N -1.102 118.657 119.914 -0.258 0.000 2.720 749 V HA -0.140 3.978 4.120 -0.002 0.000 0.256 749 V C 1.378 177.280 176.094 -0.320 0.000 1.082 749 V CA 1.856 63.678 62.300 -0.797 0.000 1.101 749 V CB -1.428 30.021 31.823 -0.624 0.000 0.693 749 V HN 0.954 nan 8.190 nan 0.000 0.479 750 D N -1.226 119.141 120.400 -0.056 0.000 2.328 750 D HA 0.039 4.678 4.640 -0.002 0.000 0.221 750 D C 0.715 177.093 176.300 0.131 0.000 1.072 750 D CA 0.424 54.448 54.000 0.041 0.000 0.850 750 D CB -0.528 40.316 40.800 0.074 0.000 0.922 750 D HN 0.438 nan 8.370 nan 0.000 0.516 751 D N 0.027 120.549 120.400 0.204 0.000 2.983 751 D HA -0.202 4.437 4.640 -0.002 0.000 0.225 751 D C 0.771 177.304 176.300 0.388 0.000 1.174 751 D CA 0.777 54.982 54.000 0.341 0.000 0.831 751 D CB -0.885 40.151 40.800 0.393 0.000 1.104 751 D HN 0.475 nan 8.370 nan 0.000 0.421 752 K N -1.226 119.310 120.400 0.227 0.000 2.323 752 K HA 0.037 4.356 4.320 -0.002 0.000 0.197 752 K C 0.265 176.645 176.600 -0.368 0.000 1.043 752 K CA 0.669 56.939 56.287 -0.028 0.000 0.997 752 K CB 0.535 32.940 32.500 -0.159 0.000 0.807 752 K HN 0.207 nan 8.250 nan 0.000 0.497 753 Y N -0.155 120.260 120.300 0.192 0.000 2.524 753 Y HA 0.465 5.014 4.550 -0.002 0.000 0.347 753 Y C -0.388 175.623 175.900 0.184 0.000 1.005 753 Y CA -1.139 57.055 58.100 0.157 0.000 1.025 753 Y CB 1.636 40.163 38.460 0.113 0.000 1.275 753 Y HN -0.236 nan 8.280 nan 0.000 0.460 754 I N 2.584 123.356 120.570 0.336 0.000 2.509 754 I HA 0.600 4.769 4.170 -0.002 0.000 0.293 754 I C -1.199 175.096 176.117 0.297 0.000 1.020 754 I CA -1.081 60.378 61.300 0.265 0.000 1.088 754 I CB 1.990 40.085 38.000 0.159 0.000 1.267 754 I HN 0.234 nan 8.210 nan 0.000 0.430 755 V N 3.723 123.770 119.914 0.222 0.000 2.588 755 V HA 0.582 4.701 4.120 -0.002 0.000 0.304 755 V C -0.108 176.077 176.094 0.153 0.000 1.042 755 V CA -0.472 61.935 62.300 0.179 0.000 0.877 755 V CB 2.183 34.071 31.823 0.107 0.000 0.996 755 V HN 0.879 nan 8.190 nan 0.000 0.425 756 T N 0.855 115.502 114.554 0.154 0.000 2.887 756 T HA 0.793 5.141 4.350 -0.002 0.000 0.288 756 T C -0.020 174.710 174.700 0.049 0.000 1.021 756 T CA -0.556 61.614 62.100 0.116 0.000 1.000 756 T CB 1.929 70.903 68.868 0.177 0.000 1.034 756 T HN 0.950 nan 8.240 nan 0.000 0.467 757 G N 0.416 109.233 108.800 0.028 0.000 2.356 757 G HA2 0.540 4.498 3.960 -0.002 0.000 0.322 757 G HA3 0.540 4.498 3.960 -0.002 0.000 0.322 757 G C -0.673 174.225 174.900 -0.003 0.000 1.125 757 G CA -0.632 44.464 45.100 -0.007 0.000 0.885 757 G HN 0.873 nan 8.290 nan 0.000 0.467 758 S N 0.229 115.921 115.700 -0.013 0.000 2.607 758 S HA 0.611 5.080 4.470 -0.002 0.000 0.303 758 S C 1.415 176.011 174.600 -0.006 0.000 1.086 758 S CA 0.079 58.277 58.200 -0.004 0.000 0.995 758 S CB 1.603 64.801 63.200 -0.003 0.000 1.084 758 S HN 0.865 nan 8.310 nan 0.000 0.507 759 G N 1.068 109.865 108.800 -0.003 0.000 2.679 759 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.212 759 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.212 759 G C 0.459 175.365 174.900 0.009 0.000 1.137 759 G CA 0.170 45.268 45.100 -0.003 0.000 0.787 759 G HN 0.719 nan 8.290 nan 0.000 0.534 760 D N 0.878 121.284 120.400 0.009 0.000 2.434 760 D HA 0.118 4.757 4.640 -0.002 0.000 0.232 760 D C 0.434 176.748 176.300 0.023 0.000 1.166 760 D CA -0.015 53.993 54.000 0.014 0.000 0.830 760 D CB -0.140 40.664 40.800 0.006 0.000 0.960 760 D HN 0.258 nan 8.370 nan 0.000 0.497 761 K N 0.335 120.756 120.400 0.034 0.000 3.150 761 K HA -0.255 4.064 4.320 -0.002 0.000 0.267 761 K C 0.030 176.672 176.600 0.070 0.000 1.028 761 K CA 0.702 57.028 56.287 0.065 0.000 0.753 761 K CB -1.446 31.104 32.500 0.082 0.000 1.288 761 K HN 0.422 nan 8.250 nan 0.000 0.473 762 K N -2.076 118.339 120.400 0.024 0.000 2.571 762 K HA 0.812 5.131 4.320 -0.002 0.000 0.289 762 K C -1.555 175.002 176.600 -0.070 0.000 1.028 762 K CA -0.877 55.399 56.287 -0.019 0.000 0.895 762 K CB 1.745 34.215 32.500 -0.050 0.000 1.534 762 K HN 0.071 nan 8.250 nan 0.000 0.421 763 A N 0.555 123.279 122.820 -0.161 0.000 2.454 763 A HA 0.750 5.068 4.320 -0.002 0.000 0.302 763 A C -1.171 176.291 177.584 -0.204 0.000 1.079 763 A CA -0.722 51.215 52.037 -0.167 0.000 0.731 763 A CB 2.047 20.909 19.000 -0.230 0.000 1.299 763 A HN 0.581 nan 8.150 nan 0.000 0.413 764 T N 0.957 115.429 114.554 -0.137 0.000 2.841 764 T HA 0.550 4.899 4.350 -0.002 0.000 0.283 764 T C -0.756 173.852 174.700 -0.152 0.000 1.000 764 T CA -0.343 61.634 62.100 -0.205 0.000 0.977 764 T CB 1.412 70.128 68.868 -0.253 0.000 0.979 764 T HN 0.505 nan 8.240 nan 0.000 0.446 765 V N 3.893 123.680 119.914 -0.213 0.000 2.398 765 V HA 0.464 4.582 4.120 -0.002 0.000 0.286 765 V C -1.168 174.867 176.094 -0.098 0.000 1.026 765 V CA -0.780 61.481 62.300 -0.065 0.000 0.868 765 V CB 0.559 32.340 31.823 -0.071 0.000 0.982 765 V HN 0.791 nan 8.190 nan 0.000 0.443 766 Y N 2.107 122.424 120.300 0.028 0.000 2.393 766 Y HA 0.480 5.029 4.550 -0.002 0.000 0.341 766 Y C 0.330 176.240 175.900 0.017 0.000 0.988 766 Y CA -0.775 57.301 58.100 -0.040 0.000 1.078 766 Y CB 1.648 40.033 38.460 -0.124 0.000 1.203 766 Y HN 0.630 nan 8.280 nan 0.000 0.453 767 E N 2.361 122.601 120.200 0.067 0.000 2.174 767 E HA 0.459 4.808 4.350 -0.002 0.000 0.282 767 E C -1.393 175.057 176.600 -0.250 0.000 0.992 767 E CA -0.625 55.698 56.400 -0.128 0.000 0.803 767 E CB 1.015 30.657 29.700 -0.097 0.000 1.090 767 E HN 0.473 nan 8.360 nan 0.000 0.396 768 V N 6.239 125.966 119.914 -0.312 0.000 2.455 768 V HA 0.124 4.243 4.120 -0.002 0.000 0.273 768 V C 0.237 176.038 176.094 -0.487 0.000 1.045 768 V CA -0.416 61.632 62.300 -0.420 0.000 0.976 768 V CB 0.664 32.299 31.823 -0.314 0.000 0.993 768 V HN 0.619 nan 8.190 nan 0.000 0.475 769 I N 6.102 126.355 120.570 -0.529 0.000 2.304 769 I HA 0.402 4.570 4.170 -0.002 0.000 0.291 769 I C -0.073 175.779 176.117 -0.441 0.000 1.018 769 I CA -0.377 60.714 61.300 -0.349 0.000 1.260 769 I CB 0.433 38.301 38.000 -0.220 0.000 1.390 769 I HN 0.506 nan 8.210 nan 0.000 0.475 770 Y N 0.000 120.249 120.300 -0.084 0.000 2.660 770 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 770 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 770 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758